Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_dmso.com Output=isavuconazole_2113413_M062X_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-122192.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= 122194. 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 1-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=dmso) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=21,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=21,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.56722 5.33735 7.25447 F -1.13487 7.9733 3.80513 F 3.86696 9.62462 3.81349 O 3.09874 5.64715 4.89967 H 3.29137 5.39119 3.97146 N 5.3145 7.37875 0.96554 N 4.4487 5.98002 2.505 N 4.97455 7.07122 3.10406 N 2.02737 7.55055 8.47341 N -0.30746 9.36762 15.49318 C 4.67498 6.21457 1.2246 C 5.48033 7.89246 2.16823 C 4.91833 7.20284 4.55031 C 3.5086 6.95685 5.05272 C 2.39691 8.02702 4.90418 C 1.03745 7.53868 4.55081 C 0.09237 8.39825 4.12724 C 0.32982 9.83136 4.26052 C 1.61808 10.19177 4.1961 C 2.64837 9.36913 4.33888 C 3.02534 7.609 6.28337 C 2.24598 6.94174 7.34677 C 0.94517 5.54805 8.83885 C 1.29079 6.7734 9.33889 C 0.94597 7.31293 10.66714 C 0.33128 6.51764 11.64199 C 0.00567 7.04176 12.88279 C 0.29708 8.3803 13.16926 C 0.91562 9.18276 12.20494 C 1.23645 8.64957 10.96537 C -0.03774 8.92812 14.457 H 4.36667 5.5195 0.45681 H 5.93913 8.8408 2.40915 H 0.80799 6.48483 4.65132 H -0.48349 10.46416 4.6112 H 3.64325 8.40484 6.68908 H 0.36339 4.76757 9.30757 H 0.11179 5.47471 11.43671 H -0.46893 6.42279 13.63644 H 1.13951 10.2192 12.43388 H 1.71598 9.2611 10.20969 H 5.28178 8.19417 4.81326 H 5.56402 6.44238 5.00053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7445 estimate D2E/DX2 ! ! R2 R(1,23) 1.7151 estimate D2E/DX2 ! ! R3 R(2,17) 1.3381 estimate D2E/DX2 ! ! R4 R(3,20) 1.3514 estimate D2E/DX2 ! ! R5 R(4,5) 0.9819 estimate D2E/DX2 ! ! R6 R(4,14) 1.3808 estimate D2E/DX2 ! ! R7 R(6,11) 1.3533 estimate D2E/DX2 ! ! R8 R(6,12) 1.3183 estimate D2E/DX2 ! ! R9 R(7,8) 1.3513 estimate D2E/DX2 ! ! R10 R(7,11) 1.3212 estimate D2E/DX2 ! ! R11 R(8,12) 1.3439 estimate D2E/DX2 ! ! R12 R(8,13) 1.4533 estimate D2E/DX2 ! ! R13 R(9,22) 1.2991 estimate D2E/DX2 ! ! R14 R(9,24) 1.3768 estimate D2E/DX2 ! ! R15 R(10,31) 1.1574 estimate D2E/DX2 ! ! R16 R(11,32) 1.0806 estimate D2E/DX2 ! ! R17 R(12,33) 1.0807 estimate D2E/DX2 ! ! R18 R(13,14) 1.5167 estimate D2E/DX2 ! ! R19 R(13,42) 1.0881 estimate D2E/DX2 ! ! R20 R(13,43) 1.0945 estimate D2E/DX2 ! ! R21 R(14,15) 1.5502 estimate D2E/DX2 ! ! R22 R(14,21) 1.4742 estimate D2E/DX2 ! ! R23 R(15,16) 1.4871 estimate D2E/DX2 ! ! R24 R(15,20) 1.4778 estimate D2E/DX2 ! ! R25 R(15,21) 1.5722 estimate D2E/DX2 ! ! R26 R(16,17) 1.3459 estimate D2E/DX2 ! ! R27 R(16,34) 1.0832 estimate D2E/DX2 ! ! R28 R(17,18) 1.4588 estimate D2E/DX2 ! ! R29 R(18,19) 1.3393 estimate D2E/DX2 ! ! R30 R(18,35) 1.0885 estimate D2E/DX2 ! ! R31 R(19,20) 1.3261 estimate D2E/DX2 ! ! R32 R(21,22) 1.4777 estimate D2E/DX2 ! ! R33 R(21,36) 1.0862 estimate D2E/DX2 ! ! R34 R(23,24) 1.3678 estimate D2E/DX2 ! ! R35 R(23,37) 1.0804 estimate D2E/DX2 ! ! R36 R(24,25) 1.4745 estimate D2E/DX2 ! ! R37 R(25,26) 1.4002 estimate D2E/DX2 ! ! R38 R(25,30) 1.4 estimate D2E/DX2 ! ! R39 R(26,27) 1.3858 estimate D2E/DX2 ! ! R40 R(26,38) 1.0854 estimate D2E/DX2 ! ! R41 R(27,28) 1.3995 estimate D2E/DX2 ! ! R42 R(27,39) 1.0846 estimate D2E/DX2 ! ! R43 R(28,29) 1.3987 estimate D2E/DX2 ! ! R44 R(28,31) 1.4389 estimate D2E/DX2 ! ! R45 R(29,30) 1.387 estimate D2E/DX2 ! ! R46 R(29,40) 1.0848 estimate D2E/DX2 ! ! R47 R(30,41) 1.084 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8116 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.0844 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.7112 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.6869 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.3415 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.9496 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.7072 estimate D2E/DX2 ! ! A8 A(22,9,24) 111.7562 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.7815 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.515 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.7035 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4766 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7809 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7373 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.5435 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0637 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.8815 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.2212 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.4211 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6664 estimate D2E/DX2 ! ! A21 A(4,14,13) 113.1419 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5497 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.507 estimate D2E/DX2 ! ! A24 A(13,14,15) 121.5235 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.6289 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.8486 estimate D2E/DX2 ! ! A27 A(14,15,20) 122.7899 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.2766 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.1138 estimate D2E/DX2 ! ! A30 A(20,15,21) 120.5977 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.4628 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.4123 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.1185 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.1285 estimate D2E/DX2 ! ! A35 A(2,17,18) 118.9006 estimate D2E/DX2 ! ! A36 A(16,17,18) 118.9715 estimate D2E/DX2 ! ! A37 A(17,18,19) 114.6179 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.6154 estimate D2E/DX2 ! ! A39 A(19,18,35) 125.293 estimate D2E/DX2 ! ! A40 A(18,19,20) 125.1137 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.2837 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.7805 estimate D2E/DX2 ! ! A43 A(15,20,19) 118.1868 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.0218 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.7084 estimate D2E/DX2 ! ! A46 A(15,21,22) 122.7209 estimate D2E/DX2 ! ! A47 A(15,21,36) 111.1151 estimate D2E/DX2 ! ! A48 A(22,21,36) 111.2294 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.2922 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.6222 estimate D2E/DX2 ! ! A51 A(9,22,21) 120.0823 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.8616 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.4853 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.6528 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.2705 estimate D2E/DX2 ! ! A56 A(9,24,25) 119.001 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.7266 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.4649 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5195 estimate D2E/DX2 ! ! A60 A(26,25,30) 119.0156 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.7783 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.19 estimate D2E/DX2 ! ! A63 A(27,26,38) 119.0291 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.7416 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.6072 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.6506 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.9777 estimate D2E/DX2 ! ! A68 A(27,28,31) 119.9244 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.0978 estimate D2E/DX2 ! ! A70 A(28,29,30) 119.8609 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.5973 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.5418 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.6251 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.8107 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.5642 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9377 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0038 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.7184 estimate D2E/DX2 ! ! D2 D(23,1,22,21) -179.9471 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.8139 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.0011 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -49.6861 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 96.8826 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 166.8236 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.4664 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5521 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.4767 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.704 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.0566 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 179.6297 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.26 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.7581 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.3554 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 178.8645 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.8675 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.6476 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -50.049 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -173.2125 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 67.731 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 129.4196 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 6.2561 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -112.8003 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.4087 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.7835 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.2463 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.787 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 67.9948 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -76.3354 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -150.9914 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.2886 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 44.3813 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -30.2748 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -50.6773 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 164.9926 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 90.3365 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -2.886 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -146.9721 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.6505 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -3.4355 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 4.2174 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.1642 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -136.3043 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 11.6426 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -165.8252 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 15.0943 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -17.775 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.1445 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 129.5876 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -49.4929 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 6.5356 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 176.9023 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -139.2966 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 31.0702 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 73.8922 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -115.7411 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -10.6159 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -145.8098 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 133.6619 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -1.5319 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.9651 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.5972 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -0.9609 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.4768 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.5082 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 31.6015 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 29.7938 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -137.0965 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -16.5811 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 149.2993 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 155.4414 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.464 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -8.8787 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 170.4203 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 66.5418 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -114.1592 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -158.3083 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 20.9907 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.7839 estimate D2E/DX2 ! ! D82 D(1,23,24,25) -179.7173 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -179.0119 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.4869 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -172.7443 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 7.3008 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 7.7781 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -172.1769 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.5854 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 1.0148 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.3697 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -179.0301 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.6542 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.2895 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.3018 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.7544 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.1946 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.8983 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 179.2121 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.4916 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.0524 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.9201 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.6542 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.2135 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.119 estimate D2E/DX2 ! ! D106 D(27,28,29,40) -179.944 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9865 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0765 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0605 estimate D2E/DX2 ! ! D110 D(28,29,30,41) -179.9967 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.8759 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.0668 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= 246 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.567220 5.337348 7.254474 2 9 0 -1.134874 7.973297 3.805133 3 9 0 3.866958 9.624622 3.813488 4 8 0 3.098737 5.647148 4.899671 5 1 0 3.291369 5.391193 3.971460 6 7 0 5.314499 7.378746 0.965544 7 7 0 4.448700 5.980020 2.504995 8 7 0 4.974549 7.071220 3.104064 9 7 0 2.027366 7.550547 8.473411 10 7 0 -0.307463 9.367623 15.493179 11 6 0 4.674979 6.214566 1.224600 12 6 0 5.480333 7.892461 2.168227 13 6 0 4.918332 7.202838 4.550306 14 6 0 3.508599 6.956849 5.052721 15 6 0 2.396909 8.027023 4.904183 16 6 0 1.037453 7.538680 4.550807 17 6 0 0.092367 8.398250 4.127238 18 6 0 0.329822 9.831360 4.260516 19 6 0 1.618075 10.191771 4.196097 20 6 0 2.648365 9.369125 4.338880 21 6 0 3.025340 7.609000 6.283369 22 6 0 2.245981 6.941743 7.346769 23 6 0 0.945165 5.548050 8.838848 24 6 0 1.290792 6.773395 9.338886 25 6 0 0.945970 7.312928 10.667138 26 6 0 0.331280 6.517643 11.641985 27 6 0 0.005672 7.041758 12.882795 28 6 0 0.297082 8.380301 13.169264 29 6 0 0.915621 9.182758 12.204938 30 6 0 1.236451 8.649571 10.965372 31 6 0 -0.037736 8.928115 14.457004 32 1 0 4.366671 5.519504 0.456810 33 1 0 5.939134 8.840805 2.409153 34 1 0 0.807985 6.484828 4.651315 35 1 0 -0.483486 10.464157 4.611199 36 1 0 3.643245 8.404840 6.689079 37 1 0 0.363390 4.767568 9.307571 38 1 0 0.111786 5.474712 11.436715 39 1 0 -0.468925 6.422785 13.636435 40 1 0 1.139506 10.219203 12.433882 41 1 0 1.715976 9.261100 10.209688 42 1 0 5.281783 8.194167 4.813257 43 1 0 5.564022 6.442382 5.000533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.113462 0.000000 3 F 5.959018 5.267378 0.000000 4 O 2.826060 4.953024 4.194074 0.000000 5 H 3.708608 5.127041 4.275299 0.981935 0.000000 6 N 7.600003 7.071858 3.905140 4.835844 4.132669 7 N 5.592272 6.069581 3.915827 2.769057 1.958737 8 N 5.642881 6.215327 2.872264 2.961563 2.531395 9 N 2.568227 5.654317 5.422248 4.188363 5.150541 10 N 9.361293 11.799965 12.405927 11.733139 12.708800 11 C 6.840107 6.595959 4.357031 4.038892 3.183953 12 C 6.907312 6.815201 2.882749 4.263123 3.781475 13 C 4.692817 6.147373 2.741045 2.419329 2.502824 14 C 3.352529 4.914416 2.963298 1.380843 1.915096 15 C 3.666961 3.699228 2.429605 2.481207 2.935580 16 C 3.526518 2.337504 3.591781 2.819307 3.166620 17 C 4.617783 1.338080 3.981201 4.147707 4.393208 18 C 5.539953 2.409379 3.571261 5.057968 5.345035 19 C 5.737742 3.557135 2.350643 4.831250 5.088804 20 C 5.091639 4.067692 1.351401 3.790836 4.046282 21 C 2.868721 4.856104 3.297175 2.401847 3.214710 22 C 1.744511 5.003746 4.723291 2.896801 3.858724 23 C 1.715106 5.962103 7.099969 4.490524 5.405621 24 C 2.546255 6.160036 6.730241 4.923792 5.892542 25 C 3.991885 7.200910 7.800552 6.377531 7.350243 26 C 4.708598 8.104615 9.134534 7.339985 8.298673 27 C 6.084525 9.196334 10.189850 8.674229 9.640128 28 C 6.771821 9.481725 10.090733 9.149075 10.124234 29 C 6.302290 8.730639 8.906294 8.404371 9.370715 30 C 4.985077 7.572949 7.682430 7.019643 7.984643 31 C 8.206457 10.750709 11.358529 10.580398 11.555924 32 H 7.353798 6.891978 5.326255 4.622009 3.677703 33 H 7.407090 7.262432 2.623059 4.946714 4.620745 34 H 2.944416 2.589646 4.462911 2.451720 2.797398 35 H 6.121803 2.697857 4.501947 6.009918 6.355609 36 H 3.746873 5.597660 3.131603 3.332167 4.073247 37 H 2.447256 6.542042 8.127171 5.261689 6.118501 38 H 4.430383 8.126385 9.457096 7.189197 8.114601 39 H 6.786272 9.975073 11.204549 9.468942 10.421887 40 H 7.130338 9.201750 9.061110 9.028101 9.977614 41 H 4.914392 7.127700 6.757976 6.570309 7.508231 42 H 5.283837 6.499122 2.246657 3.355661 3.539355 43 H 4.719722 6.974804 3.796808 2.592335 2.707202 6 7 8 9 10 6 N 0.000000 7 N 2.252987 0.000000 8 N 2.187100 1.351339 0.000000 9 N 8.197733 6.629585 6.143739 0.000000 10 N 15.703957 14.240431 13.662477 7.617764 0.000000 11 C 1.353296 1.321221 2.087099 7.831983 15.438874 12 C 1.318276 2.198888 1.343892 7.196890 14.602364 13 C 3.610874 2.428814 1.453306 4.885626 12.318348 14 C 4.488239 2.885982 2.441179 3.774606 11.374415 15 C 4.944236 3.762469 3.286064 3.619804 11.010798 16 C 5.583262 4.272163 4.220463 4.045601 11.175390 17 C 6.189213 5.239957 5.161743 4.832395 11.414209 18 C 6.459037 5.905915 5.525327 5.082543 11.260280 19 C 5.658015 5.348935 4.711294 5.043709 11.489603 20 C 4.738067 4.253278 3.495178 4.559300 11.539294 21 C 5.794181 4.353807 3.767838 2.407416 9.950926 22 C 7.094139 5.405521 5.046027 1.299137 8.875188 23 C 9.188658 7.251141 7.172428 2.305363 7.774210 24 C 9.309647 7.569933 7.247880 1.376791 6.867296 25 C 10.639986 8.981444 8.572512 2.457299 5.392915 26 C 11.813567 10.036273 9.734603 3.739446 4.833433 27 C 13.050597 11.338718 10.968782 4.877374 3.510243 28 C 13.232852 11.692900 11.175896 5.072811 2.596317 29 C 12.203629 10.808750 10.186236 4.221893 3.513209 30 C 10.873915 9.435201 8.846736 2.836066 4.837386 31 C 14.596796 13.102286 12.548319 6.478096 1.157402 32 H 2.148015 2.100920 3.128145 8.594380 16.209502 33 H 2.147508 3.227177 2.131843 7.330888 14.508248 34 H 5.890048 4.256328 4.483090 4.151032 11.273897 35 H 7.511803 6.990711 6.601032 5.450705 10.938504 36 H 6.050191 4.902557 4.050092 2.554354 9.697795 37 H 10.045952 8.027131 8.065550 3.348076 7.737719 38 H 11.846476 9.941820 9.778976 4.093862 5.637857 39 H 13.961137 12.177357 11.873614 5.844667 3.485059 40 H 12.530824 11.291777 10.567065 4.857505 3.489729 41 H 10.096872 8.808834 8.118113 2.457155 5.658704 42 H 3.933304 3.305230 2.068029 4.939859 12.111045 43 H 4.149720 2.772261 2.083149 5.079060 12.374449 11 12 13 14 15 11 C 0.000000 12 C 2.086710 0.000000 13 C 3.477962 2.542779 0.000000 14 C 4.070127 3.617100 1.516667 0.000000 15 C 4.691901 4.124447 2.676207 1.550223 0.000000 16 C 5.103776 5.053814 3.895383 2.587858 1.487103 17 C 5.847574 5.755321 4.989783 3.821622 2.460156 18 C 6.417038 5.887679 5.295992 4.358328 2.818295 19 C 5.830319 4.931138 4.466641 3.843515 2.407094 20 C 4.874130 3.861647 3.144877 2.658693 1.477848 21 C 5.500627 4.800181 2.598441 1.474223 1.572203 22 C 6.626445 6.179174 3.876833 2.618604 2.677095 23 C 8.504853 8.400071 6.075852 4.784419 4.871802 24 C 8.809464 8.379911 6.022787 4.829444 4.739374 25 C 10.211436 9.650274 7.294341 6.181872 5.985550 26 C 11.290770 10.869911 8.473633 7.328483 7.207151 27 C 12.585714 12.062238 9.674221 8.578331 8.387312 28 C 12.904704 12.170739 9.850320 8.844113 8.534966 29 C 11.979598 11.101217 8.862007 7.926690 7.538631 30 C 10.612981 9.796607 7.536734 6.556478 6.202600 31 C 14.306276 13.510578 11.210792 10.242213 9.899285 32 H 1.080586 3.130514 4.460342 4.891283 5.472362 33 H 3.146170 1.080694 2.882622 4.055273 4.408489 34 H 5.173882 5.475216 4.173810 2.770784 2.228674 35 H 7.492519 6.938939 6.310273 5.332250 3.784460 36 H 5.976814 4.906682 2.764960 2.189172 2.209514 37 H 9.274590 9.322998 7.022080 5.726171 5.843721 38 H 11.209701 10.980514 8.573910 7.381765 7.376317 39 H 13.437141 13.002823 10.591920 9.475551 9.329459 40 H 12.417113 11.385964 9.248176 8.410535 7.942486 41 H 9.938253 8.983799 6.820567 5.925992 5.489535 42 H 4.143126 2.669575 1.088105 2.175426 2.891142 43 H 3.885868 3.183032 1.094492 2.119472 3.542736 16 17 18 19 20 16 C 0.000000 17 C 1.345904 0.000000 18 C 2.416897 1.458750 0.000000 19 C 2.738947 2.355683 1.339269 0.000000 20 C 2.447546 2.742356 2.365469 1.326134 0.000000 21 C 2.637880 3.724802 4.036909 3.606634 2.649752 22 C 3.103913 4.138218 4.641822 4.569867 3.886064 23 C 4.728469 5.572268 6.299723 6.600916 6.144202 24 C 4.855465 5.589065 6.005369 6.183906 5.794901 25 C 6.121179 6.684075 6.911363 7.114340 6.868256 26 C 7.199028 7.750173 8.091156 8.402161 8.175278 27 C 8.410323 8.860438 9.068112 9.379827 9.241155 28 C 8.691046 9.044361 9.026208 9.249009 9.191408 29 C 7.829659 8.157355 7.992352 8.102659 8.056799 30 C 6.513089 6.937735 6.868311 6.953208 6.813344 31 C 10.060780 10.344165 10.243013 10.470184 10.477884 32 H 5.649918 6.326839 7.025413 6.585372 5.730849 33 H 5.505333 6.110021 5.989418 4.867220 3.851250 34 H 1.083218 2.109016 3.403034 3.821635 3.435663 35 H 3.297775 2.198590 1.088522 2.159413 3.328925 36 H 3.480315 4.378562 4.348753 3.675513 2.728199 37 H 5.546190 6.331758 7.149537 7.558001 7.147260 38 H 7.247934 7.872478 8.397961 8.771893 8.484100 39 H 9.277016 9.728429 10.008209 10.376936 10.239284 40 H 8.326974 8.568121 8.222525 8.251720 8.278185 41 H 5.953995 6.354275 6.135085 6.085968 5.945368 42 H 4.302660 5.238541 5.244792 4.218301 2.922405 43 H 4.679097 5.875974 6.279303 5.502321 4.183858 21 22 23 24 25 21 C 0.000000 22 C 1.477651 0.000000 23 C 3.886530 2.420909 0.000000 24 C 3.611520 2.215684 1.367833 0.000000 25 C 4.860953 3.585060 2.541149 1.474534 0.000000 26 C 6.096211 4.721739 3.028951 2.508054 1.400232 27 C 7.279600 5.972987 4.412178 3.779265 2.422154 28 C 7.446734 6.306275 5.214802 4.270995 2.796601 29 C 6.480170 5.513058 4.954042 3.762983 2.421160 30 C 5.118991 4.126756 3.771788 2.483636 1.399978 31 C 8.827843 7.727644 6.629827 5.709898 4.235515 32 H 6.333558 7.347899 9.053512 9.482855 10.916426 33 H 5.001709 6.451811 8.781967 8.596654 9.770384 34 H 2.973891 3.089025 4.293228 4.721196 6.074119 35 H 4.822855 5.228837 6.639440 6.254663 6.974811 36 H 1.086171 2.127335 4.479106 3.900913 4.928744 37 H 4.930062 3.480794 1.080424 2.210067 2.943922 38 H 6.292929 4.840932 2.729251 2.734505 2.160359 39 H 8.227063 6.870221 5.077564 4.657087 3.407493 40 H 6.942502 6.151809 5.897602 4.634164 3.406652 41 H 4.456439 3.722449 4.032380 2.669785 2.144188 42 H 2.755936 4.147691 6.481788 6.199026 7.337832 43 H 3.074341 4.094335 6.071765 6.098473 7.361703 26 27 28 29 30 26 C 0.000000 27 C 1.385758 0.000000 28 C 2.408993 1.399529 0.000000 29 C 2.785895 2.423093 1.398732 0.000000 30 C 2.412935 2.788618 2.410822 1.386991 0.000000 31 C 3.724363 2.457308 1.438915 2.458767 3.727282 32 H 11.932678 13.256722 13.651088 12.780755 11.402871 33 H 11.049448 12.171266 12.158322 11.014083 9.765279 34 H 7.006982 8.289218 8.741241 8.021698 6.688573 35 H 8.103750 8.965009 8.842636 7.827155 6.828354 36 H 6.249952 7.311091 7.293162 6.202402 4.913169 37 H 2.917753 4.252309 5.288564 5.309764 4.310509 38 H 1.085366 2.134957 3.387995 3.871166 3.400995 39 H 2.151083 1.084594 2.153343 3.403469 3.873172 40 H 3.870643 3.403419 2.152214 1.084785 2.151666 41 H 3.390489 3.872482 3.398258 2.151216 1.083960 42 H 8.599403 9.709935 9.731636 8.641622 7.377033 43 H 8.455539 9.663569 9.910820 9.001152 7.692780 31 32 33 34 35 31 C 0.000000 32 H 15.067278 0.000000 33 H 13.449212 4.161169 0.000000 34 H 10.140830 5.584798 6.075081 0.000000 35 H 9.974868 8.076668 6.980997 4.183846 0.000000 36 H 8.611858 6.905772 4.876365 3.984674 5.058486 37 H 6.632323 9.743081 9.760551 4.982707 7.431301 38 H 4.590261 11.775583 11.259904 6.895410 8.475646 39 H 2.671317 14.067744 13.151498 9.075612 9.888771 40 H 2.673168 13.264691 11.199625 8.638508 7.993027 41 H 4.607177 10.777029 8.880319 6.279144 6.134171 42 H 11.038017 5.193254 2.574872 4.791966 6.199356 43 H 11.268691 4.788609 3.550830 4.769030 7.273143 36 37 38 39 40 36 H 0.000000 37 H 5.553710 0.000000 38 H 6.602795 2.257568 0.000000 39 H 8.312896 4.708668 2.464718 0.000000 40 H 6.524062 6.332180 4.955880 4.294878 0.000000 41 H 4.103929 4.778612 4.291358 4.957058 2.489441 42 H 2.499580 7.492064 8.831450 10.679743 8.906916 43 H 3.223634 6.957165 8.490448 10.534497 9.439036 41 42 43 41 H 0.000000 42 H 6.555516 0.000000 43 H 7.063138 1.784231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3240329 0.0636031 0.0616480 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3661960358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1210 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1758 1275. Error on total polarization charges = 0.01012 SCF Done: E(RM062X) = -1754.22352324 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97142 -25.28339 -25.27355 -19.67117 -14.86736 Alpha occ. eigenvalues -- -14.80793 -14.77689 -14.77442 -14.76568 -10.65951 Alpha occ. eigenvalues -- -10.65940 -10.64880 -10.63817 -10.62920 -10.61874 Alpha occ. eigenvalues -- -10.61068 -10.61034 -10.60452 -10.60183 -10.60039 Alpha occ. eigenvalues -- -10.60028 -10.59080 -10.58972 -10.58542 -10.57880 Alpha occ. eigenvalues -- -10.57807 -10.57664 -10.57089 -10.56693 -10.54859 Alpha occ. eigenvalues -- -8.31678 -6.23645 -6.23417 -6.23232 -1.37899 Alpha occ. eigenvalues -- -1.37406 -1.21835 -1.18953 -1.09353 -1.02960 Alpha occ. eigenvalues -- -1.02566 -1.01282 -0.98555 -0.96432 -0.95078 Alpha occ. eigenvalues -- -0.90738 -0.90519 -0.86410 -0.86150 -0.85355 Alpha occ. eigenvalues -- -0.84505 -0.81303 -0.74891 -0.73309 -0.72713 Alpha occ. eigenvalues -- -0.71557 -0.70807 -0.70589 -0.69474 -0.66247 Alpha occ. eigenvalues -- -0.64945 -0.64037 -0.63902 -0.63474 -0.61669 Alpha occ. eigenvalues -- -0.61327 -0.59733 -0.59406 -0.57672 -0.56784 Alpha occ. eigenvalues -- -0.56741 -0.56346 -0.54892 -0.53851 -0.53544 Alpha occ. eigenvalues -- -0.53104 -0.52198 -0.51304 -0.50881 -0.50710 Alpha occ. eigenvalues -- -0.50348 -0.49113 -0.49039 -0.47853 -0.47747 Alpha occ. eigenvalues -- -0.47093 -0.46353 -0.45332 -0.44658 -0.44477 Alpha occ. eigenvalues -- -0.44035 -0.43120 -0.42220 -0.42084 -0.40298 Alpha occ. eigenvalues -- -0.40075 -0.39074 -0.36834 -0.36458 -0.35722 Alpha occ. eigenvalues -- -0.35549 -0.34544 -0.33951 -0.33245 -0.32584 Alpha occ. eigenvalues -- -0.30865 -0.28587 -0.26936 Alpha virt. eigenvalues -- -0.06453 -0.03362 0.00207 0.01944 0.03697 Alpha virt. eigenvalues -- 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-0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000234 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012249 -0.000073 0.000002 0.000000 -0.000015 -0.000029 23 C -0.073772 -0.019333 0.000191 -0.000000 -0.000233 0.012353 24 C 0.340677 -0.048302 0.006384 0.000682 0.006406 -0.039863 25 C 4.820190 0.552078 -0.028391 -0.024234 -0.031122 0.502315 26 C 0.552078 4.942791 0.521519 -0.042855 -0.049176 -0.066827 27 C -0.028391 0.521519 4.833691 0.542305 -0.030574 -0.047759 28 C -0.024234 -0.042855 0.542305 4.915433 0.540146 -0.040736 29 C -0.031122 -0.049176 -0.030574 0.540146 4.856313 0.502149 30 C 0.502315 -0.066827 -0.047759 -0.040736 0.502149 4.975186 31 C 0.001060 0.004991 -0.037856 0.242379 -0.037991 0.004560 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005999 0.002640 0.000122 -0.000001 0.000003 -0.000199 38 H -0.034266 0.373215 -0.029558 0.003289 0.000548 0.004390 39 H 0.002495 -0.025207 0.379248 -0.039999 0.003632 0.000582 40 H 0.002700 0.000532 0.003699 -0.040818 0.379785 -0.025598 41 H -0.039546 0.004309 0.000490 0.003418 -0.032530 0.378128 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001782 -0.000001 0.003519 2 F -0.000000 -0.000000 -0.000000 -0.001157 0.000368 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000454 4 O 0.000000 0.000006 0.000000 0.005357 0.000000 0.001410 5 H -0.000000 -0.000041 -0.000012 0.000323 -0.000000 -0.000103 6 N 0.000000 -0.039505 -0.027826 0.000000 0.000000 0.000000 7 N 0.000000 -0.046356 0.002604 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004848 -0.041266 0.000008 -0.000000 0.000110 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000611 10 N 0.900085 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405948 0.005402 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005829 0.395026 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000109 0.001176 0.000207 0.000000 -0.004274 14 C -0.000000 0.000000 -0.000042 -0.003272 -0.000008 -0.024424 15 C 0.000000 0.000000 0.000088 -0.037916 0.000152 -0.021351 16 C 0.000000 0.000000 -0.000001 0.369208 0.002913 0.002298 17 C 0.000000 -0.000000 -0.000000 -0.021001 -0.041123 0.000095 18 C -0.000000 -0.000000 0.000000 0.005022 0.365330 0.000050 19 C -0.000000 0.000000 -0.000001 0.000686 -0.022754 0.000175 20 C 0.000000 0.000000 -0.000012 0.003246 0.003235 -0.007291 21 C -0.000000 0.000000 0.000004 -0.000680 0.000126 0.386692 22 C 0.000000 0.000000 0.000000 0.000878 -0.000007 -0.018447 23 C -0.000000 -0.000000 -0.000000 -0.000097 0.000000 0.000014 24 C -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000441 25 C 0.001060 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.004991 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037856 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242379 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037991 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004560 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.671257 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.491427 -0.000089 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000089 0.460138 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.502689 -0.000086 -0.000112 35 H -0.000000 -0.000000 0.000000 -0.000086 0.513443 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000112 -0.000003 0.471158 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000193 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004646 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004789 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 -0.000000 0.000000 0.000072 42 H 0.000000 0.000004 0.001171 -0.000010 0.000000 0.001330 43 H -0.000000 -0.000001 -0.000005 -0.000008 -0.000000 0.000562 37 38 39 40 41 42 1 S -0.027371 0.000016 -0.000000 -0.000000 0.000097 -0.000008 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 0.007357 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002738 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000243 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003538 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035368 9 N 0.004106 0.000021 0.000001 -0.000003 0.015083 -0.000004 10 N 0.000000 -0.000000 0.000550 0.000535 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000239 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001838 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.386334 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027375 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001420 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000206 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000132 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000193 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000033 0.000946 22 C 0.002015 -0.000002 -0.000000 0.000000 -0.000287 0.000274 23 C 0.361641 0.004734 0.000005 0.000001 0.000608 -0.000000 24 C -0.004180 -0.010519 -0.000164 -0.000161 -0.010832 0.000000 25 C -0.005999 -0.034266 0.002495 0.002700 -0.039546 0.000000 26 C 0.002640 0.373215 -0.025207 0.000532 0.004309 -0.000000 27 C 0.000122 -0.029558 0.379248 0.003699 0.000490 -0.000000 28 C -0.000001 0.003289 -0.039999 -0.040818 0.003418 0.000000 29 C 0.000003 0.000548 0.003632 0.379785 -0.032530 -0.000000 30 C -0.000199 0.004390 0.000582 -0.025598 0.378128 -0.000000 31 C 0.000000 -0.000193 -0.004646 -0.004789 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001171 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.001330 37 H 0.461739 0.001640 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001640 0.533472 -0.003942 0.000015 -0.000126 0.000000 39 H -0.000000 -0.003942 0.514701 -0.000127 0.000014 0.000000 40 H 0.000000 0.000015 -0.000127 0.516779 -0.003917 -0.000000 41 H -0.000008 -0.000126 0.000014 -0.003917 0.520160 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.492786 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017883 43 1 S 0.000049 2 F -0.000000 3 F 0.000299 4 O 0.000042 5 H 0.000124 6 N -0.000144 7 N 0.000216 8 N -0.042221 9 N -0.000003 10 N 0.000000 11 C 0.000161 12 C 0.000977 13 C 0.388790 14 C -0.041291 15 C 0.005597 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003719 22 C -0.000055 23 C -0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000005 34 H -0.000008 35 H -0.000000 36 H 0.000562 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017883 43 H 0.506376 Mulliken charges: 1 1 S 0.340505 2 F -0.298578 3 F -0.290507 4 O -0.591356 5 H 0.381333 6 N -0.524458 7 N -0.338051 8 N -0.285317 9 N -0.505729 10 N -0.519794 11 C 0.219439 12 C 0.286510 13 C -0.094721 14 C 0.295267 15 C -0.131891 16 C -0.136239 17 C 0.321198 18 C -0.173343 19 C -0.123464 20 C 0.337538 21 C -0.157764 22 C 0.088405 23 C -0.391230 24 C 0.248858 25 C 0.064985 26 C -0.155497 27 C -0.113790 28 C 0.040920 29 C -0.108462 30 C -0.147934 31 C 0.261319 32 H 0.178038 33 H 0.201815 34 H 0.174888 35 H 0.178426 36 H 0.208258 37 H 0.203920 38 H 0.157268 39 H 0.172857 40 H 0.171367 41 H 0.165076 42 H 0.187773 43 H 0.202161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340505 2 F -0.298578 3 F -0.290507 4 O -0.210023 6 N -0.524458 7 N -0.338051 8 N -0.285317 9 N -0.505729 10 N -0.519794 11 C 0.397478 12 C 0.488325 13 C 0.295214 14 C 0.295267 15 C -0.131891 16 C 0.038649 17 C 0.321198 18 C 0.005084 19 C -0.123464 20 C 0.337538 21 C 0.050494 22 C 0.088405 23 C -0.187311 24 C 0.248858 25 C 0.064985 26 C 0.001771 27 C 0.059067 28 C 0.040920 29 C 0.062905 30 C 0.017141 31 C 0.261319 Electronic spatial extent (au): = 99989.2999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9264 Y= -4.5534 Z= -2.8952 Tot= 6.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.8587 YY= -240.4926 ZZ= -299.3779 XY= 24.2571 XZ= 29.8170 YZ= -69.6278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 74.0511 YY= -7.5829 ZZ= -66.4682 XY= 24.2571 XZ= 29.8170 YZ= -69.6278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.0622 YYY= -4713.7209 ZZZ= -6338.8506 XYY= -167.1865 XXY= -1181.1540 XXZ= -1075.5113 XZZ= -158.9986 YZZ= -2964.2081 YYZ= -2079.7823 XYZ= 284.7014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7446.9091 YYYY= -70119.2930 ZZZZ= -117855.8187 XXXY= -6828.2743 XXXZ= -3877.6430 YYYX= -6428.2466 YYYZ= -37122.5408 ZZZX= -2818.7484 ZZZY= -58954.5793 XXYY= -10486.3606 XXZZ= -12151.2649 YYZZ= -39288.4799 XXYZ= -8110.5341 YYXZ= 958.3408 ZZXY= -374.2908 N-N= 2.863366196036D+03 E-N=-9.832365534549D+03 KE= 1.742188539442D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000387613 0.000910913 0.001035279 2 9 -0.002408935 -0.000927476 -0.000764457 3 9 -0.001917192 0.000563469 0.000431414 4 8 -0.000238841 -0.000230462 -0.003597938 5 1 -0.001005317 0.000546689 0.003306880 6 7 -0.000486832 -0.000645448 -0.001837154 7 7 0.001092892 0.001257680 -0.001282838 8 7 -0.000193846 0.000542938 -0.002787352 9 7 0.000217297 0.001220278 0.000344395 10 7 -0.000337368 0.000590541 0.001325900 11 6 -0.001764933 -0.003646107 -0.001299461 12 6 0.000566532 0.002494834 0.005508487 13 6 0.001152957 0.001317440 0.001771254 14 6 0.001982346 -0.001414669 0.001275970 15 6 -0.001701546 0.001048680 -0.001427932 16 6 0.000626054 0.000205179 0.000348339 17 6 0.002575428 0.001906518 0.000956761 18 6 -0.002308885 -0.001956248 0.000833187 19 6 0.001007899 0.003745880 -0.000679410 20 6 0.001822156 -0.003814716 -0.000013332 21 6 0.001421749 0.000113389 -0.000041907 22 6 0.000407759 -0.000274572 -0.002194719 23 6 -0.000729742 -0.001032161 0.000960597 24 6 -0.000211316 -0.000725927 -0.000418701 25 6 -0.000104669 0.000210202 0.000129506 26 6 -0.000420068 -0.001617186 0.000100190 27 6 -0.000734212 -0.000877915 0.001328613 28 6 0.000216185 -0.000271976 -0.000932144 29 6 0.000459376 0.002124761 0.000533115 30 6 0.000159090 0.000486090 -0.000022438 31 6 0.000603183 -0.000883572 -0.002226146 32 1 -0.000086089 -0.000125687 0.000225172 33 1 0.000338301 -0.000522142 0.000477456 34 1 0.000208111 0.000007399 0.000100761 35 1 0.000000092 0.000012300 -0.000594659 36 1 0.000116361 -0.000424098 -0.000613664 37 1 0.000187454 -0.000137511 -0.000246440 38 1 -0.000061977 0.000464245 0.000388388 39 1 0.000114708 -0.000314472 -0.000602890 40 1 0.000159898 -0.000196742 -0.000531505 41 1 -0.000203913 0.000332743 0.000744973 42 1 0.000244503 -0.000897521 0.000189797 43 1 -0.000377037 0.000834438 -0.000201347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508487 RMS 0.001315071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004117646 RMS 0.000774153 Search for a local minimum. Step number 1 out of a maximum of 246 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 --- 0.00545 0.00987 0.01062 0.01103 0.01201 Eigenvalues --- 0.01429 0.01556 0.01574 0.01574 0.01635 Eigenvalues --- 0.01705 0.01780 0.01786 0.01912 0.01945 Eigenvalues --- 0.02007 0.02091 0.02100 0.02103 0.02147 Eigenvalues --- 0.02152 0.02177 0.02182 0.02182 0.02206 Eigenvalues --- 0.02210 0.02213 0.02281 0.02380 0.02466 Eigenvalues --- 0.02496 0.02545 0.02571 0.02576 0.02587 Eigenvalues --- 0.02762 0.02835 0.04567 0.04582 0.04620 Eigenvalues --- 0.05644 0.09157 0.09181 0.11258 0.12629 Eigenvalues --- 0.15084 0.15639 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17598 0.20142 0.20479 0.22000 Eigenvalues --- 0.22011 0.22626 0.22898 0.22970 0.23135 Eigenvalues --- 0.23674 0.23679 0.23980 0.24000 0.24513 Eigenvalues --- 0.24702 0.24750 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30399 0.30415 Eigenvalues --- 0.30690 0.32476 0.33388 0.33654 0.34299 Eigenvalues --- 0.34840 0.34984 0.35033 0.35203 0.35259 Eigenvalues --- 0.35354 0.35422 0.35445 0.35520 0.35608 Eigenvalues --- 0.35911 0.35924 0.35943 0.36075 0.37815 Eigenvalues --- 0.39735 0.41867 0.42465 0.45662 0.45707 Eigenvalues --- 0.46685 0.47598 0.47769 0.47961 0.48948 Eigenvalues --- 0.49389 0.51011 0.51838 0.52519 0.54724 Eigenvalues --- 0.54912 0.55513 0.57637 0.58587 0.59081 Eigenvalues --- 0.61680 0.64573 1.29509 RFO step: Lambda=-5.53619306D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651228 RMS(Int)= 0.00030055 Iteration 2 RMS(Cart)= 0.00048496 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 -0.00000 0.00000 -0.00008 -0.00008 3.29657 R2 3.24108 -0.00047 0.00000 -0.00161 -0.00161 3.23947 R3 2.52860 0.00269 0.00000 0.00466 0.00466 2.53326 R4 2.55378 -0.00179 0.00000 -0.00327 -0.00327 2.55051 R5 1.85559 -0.00347 0.00000 -0.00679 -0.00679 1.84880 R6 2.60942 0.00010 0.00000 0.00021 0.00021 2.60963 R7 2.55736 0.00182 0.00000 0.00377 0.00377 2.56113 R8 2.49118 0.00412 0.00000 0.00688 0.00688 2.49806 R9 2.55366 0.00085 0.00000 0.00108 0.00108 2.55474 R10 2.49675 -0.00079 0.00000 -0.00132 -0.00132 2.49543 R11 2.53959 -0.00248 0.00000 -0.00461 -0.00461 2.53498 R12 2.74635 0.00103 0.00000 0.00271 0.00271 2.74907 R13 2.45501 0.00131 0.00000 0.00203 0.00203 2.45704 R14 2.60176 0.00167 0.00000 0.00350 0.00350 2.60526 R15 2.18717 0.00149 0.00000 0.00115 0.00115 2.18832 R16 2.04201 -0.00005 0.00000 -0.00015 -0.00015 2.04186 R17 2.04222 -0.00021 0.00000 -0.00058 -0.00058 2.04163 R18 2.86609 0.00029 0.00000 0.00096 0.00096 2.86704 R19 2.05622 -0.00069 0.00000 -0.00197 -0.00197 2.05425 R20 2.06829 -0.00088 0.00000 -0.00257 -0.00257 2.06572 R21 2.92950 0.00162 0.00000 0.00657 0.00656 2.93606 R22 2.78588 -0.00094 0.00000 -0.00350 -0.00352 2.78236 R23 2.81022 -0.00079 0.00000 -0.00277 -0.00277 2.80744 R24 2.79273 -0.00068 0.00000 -0.00205 -0.00205 2.79068 R25 2.97103 0.00026 0.00000 0.00130 0.00133 2.97236 R26 2.54339 0.00020 0.00000 0.00014 0.00014 2.54353 R27 2.04699 -0.00004 0.00000 -0.00012 -0.00012 2.04687 R28 2.75664 -0.00091 0.00000 -0.00243 -0.00242 2.75422 R29 2.53085 0.00211 0.00000 0.00396 0.00396 2.53481 R30 2.05701 -0.00019 0.00000 -0.00053 -0.00053 2.05648 R31 2.50603 0.00238 0.00000 0.00416 0.00416 2.51019 R32 2.79236 0.00014 0.00000 0.00040 0.00040 2.79275 R33 2.05257 -0.00047 0.00000 -0.00134 -0.00134 2.05122 R34 2.58483 0.00007 0.00000 0.00014 0.00014 2.58497 R35 2.04171 -0.00011 0.00000 -0.00030 -0.00030 2.04140 R36 2.78647 0.00027 0.00000 0.00076 0.00076 2.78723 R37 2.64605 0.00101 0.00000 0.00224 0.00224 2.64829 R38 2.64557 0.00120 0.00000 0.00263 0.00263 2.64821 R39 2.61870 -0.00043 0.00000 -0.00087 -0.00087 2.61784 R40 2.05104 -0.00051 0.00000 -0.00143 -0.00143 2.04961 R41 2.64473 0.00088 0.00000 0.00193 0.00193 2.64666 R42 2.04958 -0.00029 0.00000 -0.00082 -0.00082 2.04877 R43 2.64322 0.00049 0.00000 0.00105 0.00105 2.64427 R44 2.71916 -0.00098 0.00000 -0.00246 -0.00246 2.71670 R45 2.62103 -0.00060 0.00000 -0.00128 -0.00128 2.61975 R46 2.04995 -0.00027 0.00000 -0.00075 -0.00075 2.04920 R47 2.04839 -0.00042 0.00000 -0.00118 -0.00118 2.04720 A1 1.55006 0.00143 0.00000 0.00503 0.00502 1.55507 A2 1.86897 0.00084 0.00000 0.00523 0.00523 1.87421 A3 1.79265 0.00095 0.00000 0.00649 0.00649 1.79913 A4 1.79222 0.00182 0.00000 0.00601 0.00601 1.79823 A5 1.90837 0.00075 0.00000 0.00193 0.00192 1.91029 A6 2.09352 0.00069 0.00000 0.00331 0.00331 2.09683 A7 2.28127 -0.00144 0.00000 -0.00522 -0.00521 2.27606 A8 1.95051 -0.00029 0.00000 -0.00024 -0.00025 1.95026 A9 2.00332 -0.00220 0.00000 -0.00897 -0.00897 1.99435 A10 2.15574 0.00138 0.00000 0.00619 0.00619 2.16193 A11 2.12413 0.00083 0.00000 0.00278 0.00278 2.12691 A12 1.92818 -0.00133 0.00000 -0.00543 -0.00544 1.92274 A13 2.21274 0.00117 0.00000 0.00589 0.00589 2.21864 A14 2.14217 0.00016 0.00000 -0.00038 -0.00039 2.14178 A15 1.92935 -0.00063 0.00000 -0.00210 -0.00210 1.92725 A16 1.88607 0.00012 0.00000 0.00114 0.00114 1.88720 A17 1.90034 0.00039 0.00000 0.00251 0.00251 1.90285 A18 1.95863 0.00048 0.00000 0.00358 0.00359 1.96222 A19 1.87485 0.00000 0.00000 -0.00098 -0.00098 1.87387 A20 1.91404 -0.00037 0.00000 -0.00420 -0.00420 1.90984 A21 1.97470 0.00087 0.00000 0.00510 0.00509 1.97979 A22 2.01672 -0.00169 0.00000 -0.01110 -0.01109 2.00563 A23 1.99852 -0.00052 0.00000 0.00157 0.00157 2.00010 A24 2.12099 0.00102 0.00000 0.00682 0.00683 2.12781 A25 2.10537 -0.00022 0.00000 -0.00551 -0.00549 2.09988 A26 2.03939 -0.00016 0.00000 -0.00181 -0.00182 2.03757 A27 2.14309 0.00078 0.00000 0.00752 0.00752 2.15061 A28 1.94214 -0.00042 0.00000 -0.00168 -0.00169 1.94045 A29 2.07893 -0.00006 0.00000 -0.00448 -0.00448 2.07444 A30 2.10483 0.00055 0.00000 0.00318 0.00318 2.10800 A31 2.10247 0.00068 0.00000 0.00131 0.00131 2.10379 A32 2.08414 -0.00057 0.00000 -0.00206 -0.00207 2.08207 A33 2.09646 -0.00012 0.00000 0.00077 0.00077 2.09723 A34 2.11409 -0.00026 0.00000 -0.00035 -0.00036 2.11373 A35 2.07521 -0.00016 0.00000 0.00015 0.00014 2.07535 A36 2.07644 0.00044 0.00000 0.00106 0.00108 2.07752 A37 2.00046 -0.00012 0.00000 0.00029 0.00026 2.00072 A38 2.07023 0.00008 0.00000 0.00148 0.00143 2.07166 A39 2.18678 0.00011 0.00000 0.00192 0.00186 2.18864 A40 2.18365 -0.00143 0.00000 -0.00487 -0.00485 2.17880 A41 2.06444 0.00083 0.00000 0.00367 0.00367 2.06811 A42 2.14292 -0.00167 0.00000 -0.00635 -0.00636 2.13656 A43 2.06275 0.00087 0.00000 0.00361 0.00361 2.06635 A44 2.18204 -0.00078 0.00000 -0.00048 -0.00046 2.18158 A45 2.03695 0.00011 0.00000 -0.00422 -0.00422 2.03272 A46 2.14188 -0.00165 0.00000 -0.00726 -0.00726 2.13462 A47 1.93932 0.00074 0.00000 0.00283 0.00285 1.94217 A48 1.94132 0.00068 0.00000 0.00446 0.00445 1.94577 A49 1.99478 -0.00095 0.00000 -0.00355 -0.00355 1.99122 A50 2.19252 0.00005 0.00000 0.00008 0.00008 2.19260 A51 2.09583 0.00091 0.00000 0.00350 0.00350 2.09933 A52 1.93490 -0.00083 0.00000 -0.00400 -0.00401 1.93089 A53 2.10286 0.00011 0.00000 0.00010 0.00010 2.10297 A54 2.24541 0.00072 0.00000 0.00389 0.00390 2.24931 A55 1.99440 0.00064 0.00000 0.00293 0.00292 1.99731 A56 2.07696 0.00052 0.00000 0.00192 0.00192 2.07888 A57 2.21180 -0.00117 0.00000 -0.00482 -0.00482 2.20698 A58 2.11996 -0.00103 0.00000 -0.00421 -0.00421 2.11576 A59 2.08601 0.00047 0.00000 0.00178 0.00179 2.08779 A60 2.07721 0.00056 0.00000 0.00242 0.00242 2.07964 A61 2.10798 -0.00042 0.00000 -0.00160 -0.00160 2.10637 A62 2.09771 0.00055 0.00000 0.00294 0.00294 2.10066 A63 2.07745 -0.00014 0.00000 -0.00133 -0.00133 2.07612 A64 2.08988 -0.00066 0.00000 -0.00277 -0.00277 2.08712 A65 2.10499 -0.00031 0.00000 -0.00260 -0.00260 2.10239 A66 2.08830 0.00097 0.00000 0.00537 0.00537 2.09366 A67 2.09401 0.00148 0.00000 0.00602 0.00602 2.10003 A68 2.09308 -0.00058 0.00000 -0.00237 -0.00237 2.09071 A69 2.09610 -0.00090 0.00000 -0.00365 -0.00366 2.09245 A70 2.09197 -0.00100 0.00000 -0.00443 -0.00443 2.08753 A71 2.08737 0.00104 0.00000 0.00557 0.00557 2.09294 A72 2.10385 -0.00004 0.00000 -0.00114 -0.00114 2.10271 A73 2.10531 0.00005 0.00000 0.00036 0.00036 2.10566 A74 2.07364 0.00072 0.00000 0.00446 0.00446 2.07810 A75 2.10424 -0.00077 0.00000 -0.00482 -0.00482 2.09942 A76 3.14051 0.00006 0.00000 0.00399 0.00399 3.14449 A77 3.14166 -0.00000 0.00000 -0.00007 -0.00007 3.14158 D1 0.01254 -0.00017 0.00000 -0.00895 -0.00895 0.00359 D2 -3.14067 -0.00011 0.00000 -0.00567 -0.00569 3.13683 D3 -0.01421 0.00015 0.00000 0.00865 0.00865 -0.00556 D4 3.12416 0.00011 0.00000 0.00574 0.00575 3.12990 D5 -0.86719 -0.00030 0.00000 -0.00663 -0.00662 -0.87380 D6 1.69092 0.00039 0.00000 -0.00284 -0.00283 1.68809 D7 2.91162 -0.00040 0.00000 -0.00605 -0.00607 2.90555 D8 -0.00814 0.00004 0.00000 0.00106 0.00107 -0.00708 D9 3.13378 0.00006 0.00000 0.00258 0.00258 3.13636 D10 0.00832 -0.00014 0.00000 -0.00566 -0.00566 0.00266 D11 -3.11897 -0.00030 0.00000 -0.01197 -0.01200 -3.13097 D12 0.00099 -0.00015 0.00000 -0.00716 -0.00720 -0.00621 D13 3.13513 -0.00010 0.00000 -0.00376 -0.00378 3.13135 D14 0.00454 0.00007 0.00000 0.00380 0.00379 0.00833 D15 -3.13737 0.00006 0.00000 0.00230 0.00231 -3.13507 D16 -0.00620 0.00020 0.00000 0.00848 0.00846 0.00226 D17 3.12177 0.00037 0.00000 0.01455 0.01453 3.13631 D18 -3.13928 0.00012 0.00000 0.00454 0.00453 -3.13475 D19 -0.01130 0.00029 0.00000 0.01061 0.01060 -0.00070 D20 -0.87352 0.00022 0.00000 0.01170 0.01171 -0.86181 D21 -3.02313 -0.00006 0.00000 0.00783 0.00784 -3.01529 D22 1.18213 0.00009 0.00000 0.01080 0.01080 1.19293 D23 2.25880 0.00030 0.00000 0.01599 0.01598 2.27478 D24 0.10919 0.00003 0.00000 0.01212 0.01211 0.12130 D25 -1.96874 0.00017 0.00000 0.01508 0.01508 -1.95366 D26 -0.00713 0.00013 0.00000 0.00661 0.00659 -0.00054 D27 -3.13781 0.00008 0.00000 0.00355 0.00354 -3.13427 D28 -0.00430 -0.00000 0.00000 0.00034 0.00034 -0.00396 D29 -3.13788 -0.00005 0.00000 -0.00314 -0.00314 -3.14102 D30 1.18673 0.00008 0.00000 0.02480 0.02481 1.21154 D31 -1.33230 0.00037 0.00000 0.02748 0.02746 -1.30485 D32 -2.63530 0.00011 0.00000 0.02739 0.02740 -2.60790 D33 -2.98955 0.00013 0.00000 0.02721 0.02722 -2.96233 D34 0.77460 0.00041 0.00000 0.02990 0.02987 0.80447 D35 -0.52839 0.00015 0.00000 0.02980 0.02982 -0.49858 D36 -0.88449 -0.00004 0.00000 0.02353 0.02354 -0.86094 D37 2.87966 0.00025 0.00000 0.02622 0.02619 2.90586 D38 1.57667 -0.00001 0.00000 0.02612 0.02614 1.60280 D39 -0.05037 0.00025 0.00000 0.01170 0.01171 -0.03866 D40 -2.56515 0.00005 0.00000 0.00533 0.00533 -2.55982 D41 2.45482 0.00083 0.00000 0.01447 0.01446 2.46928 D42 -0.05996 0.00063 0.00000 0.00809 0.00808 -0.05188 D43 0.07361 0.00038 0.00000 0.00630 0.00630 0.07991 D44 2.65577 0.00063 0.00000 0.00706 0.00707 2.66283 D45 -2.37896 -0.00015 0.00000 0.00246 0.00246 -2.37650 D46 0.20320 0.00010 0.00000 0.00322 0.00322 0.20642 D47 -2.89420 -0.00056 0.00000 -0.00750 -0.00749 -2.90169 D48 0.26344 -0.00060 0.00000 -0.00882 -0.00881 0.25464 D49 -0.31023 0.00003 0.00000 0.00142 0.00141 -0.30882 D50 2.84741 -0.00001 0.00000 0.00010 0.00009 2.84750 D51 2.26173 0.00033 0.00000 -0.00224 -0.00223 2.25950 D52 -0.86381 0.00030 0.00000 -0.00356 -0.00355 -0.86737 D53 0.11407 0.00020 0.00000 0.00146 0.00145 0.11552 D54 3.08753 0.00023 0.00000 0.00675 0.00677 3.09429 D55 -2.43118 -0.00005 0.00000 -0.00434 -0.00436 -2.43554 D56 0.54228 -0.00002 0.00000 0.00095 0.00096 0.54323 D57 1.28966 -0.00013 0.00000 0.00226 0.00226 1.29192 D58 -2.02006 -0.00010 0.00000 0.00756 0.00757 -2.01249 D59 -0.18528 -0.00035 0.00000 -0.00398 -0.00397 -0.18925 D60 -2.54486 -0.00049 0.00000 -0.00649 -0.00649 -2.55135 D61 2.33284 -0.00035 0.00000 -0.00992 -0.00992 2.32293 D62 -0.02674 -0.00050 0.00000 -0.01243 -0.01243 -0.03917 D63 3.14098 -0.00026 0.00000 -0.00697 -0.00697 3.13401 D64 -0.20241 -0.00017 0.00000 -0.00200 -0.00200 -0.20441 D65 -0.01677 -0.00023 0.00000 -0.00567 -0.00567 -0.02244 D66 2.92302 -0.00014 0.00000 -0.00070 -0.00070 2.92232 D67 -2.81885 0.00007 0.00000 0.00556 0.00556 -2.81329 D68 0.55155 -0.00024 0.00000 -0.01083 -0.01083 0.54072 D69 0.52000 0.00001 0.00000 0.00077 0.00077 0.52077 D70 -2.39279 -0.00030 0.00000 -0.01562 -0.01562 -2.40841 D71 -0.28939 0.00011 0.00000 0.00156 0.00155 -0.28785 D72 2.60576 0.00043 0.00000 0.01912 0.01912 2.62489 D73 2.71296 0.00018 0.00000 0.00413 0.00412 2.71708 D74 -0.25244 -0.00012 0.00000 -0.00250 -0.00249 -0.25494 D75 -0.15496 0.00011 0.00000 -0.00154 -0.00153 -0.15650 D76 2.97440 0.00016 0.00000 0.00187 0.00188 2.97627 D77 1.16137 -0.00017 0.00000 -0.00185 -0.00186 1.15951 D78 -1.99245 -0.00012 0.00000 0.00155 0.00155 -1.99091 D79 -2.76300 0.00000 0.00000 0.00003 0.00003 -2.76298 D80 0.36636 0.00005 0.00000 0.00343 0.00343 0.36979 D81 0.01368 -0.00013 0.00000 -0.00709 -0.00708 0.00660 D82 -3.13666 -0.00007 0.00000 -0.00326 -0.00326 -3.13992 D83 -3.12435 -0.00007 0.00000 -0.00387 -0.00386 -3.12821 D84 0.00850 -0.00001 0.00000 -0.00003 -0.00003 0.00847 D85 -3.01496 0.00002 0.00000 0.00130 0.00129 -3.01366 D86 0.12742 0.00002 0.00000 0.00116 0.00115 0.12858 D87 0.13575 -0.00004 0.00000 -0.00270 -0.00270 0.13306 D88 -3.00505 -0.00004 0.00000 -0.00284 -0.00284 -3.00789 D89 -3.13436 0.00001 0.00000 0.00056 0.00056 -3.13380 D90 0.01771 -0.00002 0.00000 -0.00096 -0.00096 0.01675 D91 0.00645 0.00001 0.00000 0.00070 0.00070 0.00716 D92 -3.12466 -0.00002 0.00000 -0.00082 -0.00082 -3.12549 D93 3.13556 -0.00000 0.00000 -0.00008 -0.00008 3.13548 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00500 D95 -0.00527 -0.00000 0.00000 -0.00022 -0.00022 -0.00548 D96 3.13731 -0.00000 0.00000 -0.00008 -0.00008 3.13723 D97 -0.00340 -0.00001 0.00000 -0.00039 -0.00039 -0.00378 D98 -3.13982 -0.00003 0.00000 -0.00115 -0.00115 -3.14096 D99 3.12784 0.00003 0.00000 0.00114 0.00114 3.12898 D100 -0.00858 0.00001 0.00000 0.00038 0.00038 -0.00820 D101 -0.00091 -0.00001 0.00000 -0.00041 -0.00041 -0.00133 D102 -3.14020 0.00000 0.00000 0.00002 0.00002 -3.14018 D103 3.13556 0.00001 0.00000 0.00032 0.00032 3.13588 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00297 D105 0.00208 0.00002 0.00000 0.00089 0.00089 0.00297 D106 -3.14061 0.00001 0.00000 0.00047 0.00047 -3.14014 D107 3.14136 0.00001 0.00000 0.00046 0.00046 -3.14137 D108 -0.00133 0.00000 0.00000 0.00004 0.00004 -0.00130 D109 0.00106 -0.00001 0.00000 -0.00058 -0.00057 0.00048 D110 -3.14154 -0.00002 0.00000 -0.00071 -0.00071 3.14094 D111 -3.13943 -0.00000 0.00000 -0.00016 -0.00016 -3.13958 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00088 Item Value Threshold Converged? Maximum Force 0.004118 0.000002 NO RMS Force 0.000774 0.000001 NO Maximum Displacement 0.160086 0.000006 NO RMS Displacement 0.026631 0.000004 NO Predicted change in Energy=-2.802293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.557543 5.345570 7.257835 2 9 0 -1.141811 7.941914 3.824009 3 9 0 3.850203 9.615933 3.790016 4 8 0 3.087853 5.634921 4.899527 5 1 0 3.273165 5.373060 3.975274 6 7 0 5.327800 7.425647 0.978650 7 7 0 4.426818 6.014514 2.478203 8 7 0 4.980634 7.075885 3.106249 9 7 0 2.029984 7.558318 8.468521 10 7 0 -0.306389 9.373947 15.487780 11 6 0 4.654193 6.271202 1.202979 12 6 0 5.513945 7.904960 2.196465 13 6 0 4.927028 7.176051 4.556549 14 6 0 3.512426 6.940161 5.051593 15 6 0 2.398900 8.012746 4.898021 16 6 0 1.038592 7.520518 4.559812 17 6 0 0.086805 8.374849 4.140439 18 6 0 0.318216 9.808391 4.265423 19 6 0 1.606001 10.175669 4.188101 20 6 0 2.639382 9.352321 4.324841 21 6 0 3.033942 7.601436 6.277000 22 6 0 2.249268 6.944747 7.343357 23 6 0 0.942533 5.556166 8.844050 24 6 0 1.290502 6.783851 9.336868 25 6 0 0.946658 7.324393 10.665411 26 6 0 0.330808 6.524939 11.637814 27 6 0 0.004373 7.046678 12.878897 28 6 0 0.297646 8.386009 13.164770 29 6 0 0.917883 9.193767 12.205165 30 6 0 1.238346 8.661760 10.965756 31 6 0 -0.037597 8.931543 14.451914 32 1 0 4.324753 5.604218 0.419334 33 1 0 6.009192 8.826623 2.465720 34 1 0 0.814592 6.466231 4.667172 35 1 0 -0.498660 10.441882 4.605532 36 1 0 3.659582 8.394312 6.674681 37 1 0 0.362332 4.776097 9.315039 38 1 0 0.109816 5.483318 11.431514 39 1 0 -0.471472 6.424703 13.628645 40 1 0 1.143161 10.229518 12.434001 41 1 0 1.718136 9.277341 10.214440 42 1 0 5.309003 8.152799 4.842489 43 1 0 5.558919 6.397092 4.991146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.081208 0.000000 3 F 5.959703 5.265330 0.000000 4 O 2.826161 4.936497 4.202457 0.000000 5 H 3.703960 5.110176 4.285938 0.978343 0.000000 6 N 7.613784 7.086498 3.858033 4.857709 4.173055 7 N 5.614722 6.044476 3.876023 2.792800 1.995897 8 N 5.652186 6.224911 2.863084 2.979067 2.563254 9 N 2.566168 5.637280 5.425439 4.190019 5.148798 10 N 9.350618 11.781010 12.416662 11.730827 12.702681 11 C 6.863477 6.576833 4.304228 4.064818 3.224829 12 C 6.915277 6.851960 2.869646 4.283169 3.820442 13 C 4.690526 6.160679 2.774914 2.423897 2.514741 14 C 3.351386 4.916543 2.977486 1.380955 1.916120 15 C 3.659294 3.700696 2.429849 2.475623 2.929803 16 C 3.504146 2.339474 3.590056 2.805414 3.153819 17 C 4.588874 1.340544 3.978222 4.133970 4.380743 18 C 5.514276 2.410449 3.569032 5.048844 5.337422 19 C 5.723239 3.559873 2.346960 4.829120 5.088200 20 C 5.082016 4.066633 1.349673 3.788199 4.044552 21 C 2.868924 4.854895 3.302964 2.401566 3.212605 22 C 1.744467 4.987943 4.724877 2.896753 3.855198 23 C 1.714254 5.936084 7.104894 4.490864 5.400958 24 C 2.542114 6.135868 6.733522 4.923465 5.887951 25 C 3.987543 7.179681 7.807227 6.378436 7.346990 26 C 4.698938 8.076632 9.139384 7.334708 8.288475 27 C 6.074738 9.170942 10.198002 8.670136 9.631225 28 C 6.761915 9.461452 10.100465 9.147021 10.118222 29 C 6.300307 8.720852 8.921405 8.411094 9.374234 30 C 4.984745 7.562267 7.695680 7.027201 7.988922 31 C 8.195026 10.730845 11.369233 10.577535 11.549196 32 H 7.381696 6.851274 5.261231 4.647902 3.715371 33 H 7.409405 7.332429 2.652923 4.964333 4.657435 34 H 2.918799 2.591539 4.461498 2.431621 2.778188 35 H 6.102055 2.697084 4.501097 6.004696 6.349555 36 H 3.748795 5.602175 3.138469 3.330507 4.069899 37 H 2.446409 6.514311 8.131122 5.259543 6.110843 38 H 4.419784 8.092305 9.458409 7.180428 8.100274 39 H 6.772641 9.943952 11.209793 9.459919 10.407490 40 H 7.128630 9.197075 9.078714 9.036617 9.983595 41 H 4.922005 7.127431 6.777432 6.587234 7.522548 42 H 5.271421 6.534123 2.318740 3.358045 3.552977 43 H 4.717476 6.974845 3.837103 2.587560 2.702834 6 7 8 9 10 6 N 0.000000 7 N 2.247603 0.000000 8 N 2.183926 1.351911 0.000000 9 N 8.184824 6.634159 6.139465 0.000000 10 N 15.686134 14.245636 13.657818 7.617424 0.000000 11 C 1.355291 1.320524 2.092013 7.831427 15.436643 12 C 1.321917 2.198864 1.341451 7.183093 14.584007 13 C 3.608916 2.432879 1.454743 4.882880 12.317110 14 C 4.485548 2.883622 2.440988 3.775599 11.376320 15 C 4.927942 3.736430 3.279254 3.618159 11.014283 16 C 5.588472 4.252202 4.224954 4.032654 11.165333 17 C 6.194023 5.212478 5.167826 4.814038 11.398023 18 C 6.447966 5.870969 5.527062 5.065473 11.248119 19 C 5.631605 5.309988 4.708207 5.035105 11.488374 20 C 4.704961 4.212595 3.485483 4.556303 11.545096 21 C 5.776261 4.346181 3.757589 2.410924 9.956810 22 C 7.086474 5.410803 5.042880 1.300211 8.874909 23 C 9.197284 7.271474 7.179008 2.309152 7.763660 24 C 9.304379 7.580874 7.247273 1.378644 6.862389 25 C 10.631932 8.992090 8.571793 2.460618 5.387582 26 C 11.806734 10.046707 9.732011 3.741589 4.831677 27 C 13.042176 11.348913 10.966707 4.880194 3.509847 28 C 13.218406 11.699435 11.172316 5.073542 2.595622 29 C 12.190498 10.818229 10.187327 4.227762 3.508115 30 C 10.862498 9.445254 8.848252 2.842614 4.831368 31 C 14.580262 13.107625 12.543932 6.477780 1.158010 32 H 2.153263 2.101832 3.132969 8.594992 16.208529 33 H 2.153696 3.226767 2.129153 7.312750 14.483100 34 H 5.907175 4.247802 4.490442 4.137643 11.260415 35 H 7.496638 6.956109 6.603064 5.443498 10.936213 36 H 6.013819 4.884928 4.027050 2.563657 9.713873 37 H 10.058397 8.049600 8.072596 3.352374 7.725940 38 H 11.843241 9.953917 9.776051 4.095363 5.635913 39 H 13.951911 12.185806 11.868880 5.845447 3.490226 40 H 12.513910 11.298964 10.567807 4.862797 3.486942 41 H 10.087530 8.822266 8.125065 2.469924 5.649437 42 H 3.931711 3.307621 2.069323 4.924782 12.097357 43 H 4.148670 2.782607 2.085188 5.088611 12.387204 11 12 13 14 15 11 C 0.000000 12 C 2.096510 0.000000 13 C 3.484197 2.538853 0.000000 14 C 4.069763 3.617827 1.517172 0.000000 15 C 4.666119 4.124746 2.684790 1.553694 0.000000 16 C 5.089370 5.075626 3.903665 2.588149 1.485635 17 C 5.823662 5.783916 5.003801 3.824057 2.459844 18 C 6.378947 5.907558 5.315555 4.364377 2.820242 19 C 5.783363 4.939105 4.490288 3.853386 2.410583 20 C 4.826881 3.858491 3.165939 2.666250 1.476763 21 C 5.490030 4.784695 2.593198 1.472363 1.572907 22 C 6.628844 6.170139 3.871718 2.616824 2.672579 23 C 8.524885 8.402679 6.073128 4.785657 4.871030 24 C 8.816880 8.371362 6.019102 4.829591 4.737308 25 C 10.217272 9.639513 7.292705 6.184314 5.987121 26 C 11.297869 10.858565 8.467202 7.326214 7.205233 27 C 12.591634 12.050161 9.670095 8.578138 8.388171 28 C 12.904897 12.155036 9.848688 8.845842 8.537783 29 C 11.981214 11.088683 8.868244 7.936244 7.548680 30 C 10.615771 9.785394 7.542654 6.566023 6.211723 31 C 14.304706 13.493314 11.209260 10.243744 9.902403 32 H 1.080508 3.140985 4.466536 4.889013 5.437698 33 H 3.156061 1.080385 2.875246 4.059473 4.428623 34 H 5.175057 5.500751 4.174711 2.765990 2.225990 35 H 7.451432 6.956364 6.332941 5.343204 3.792374 36 H 5.952846 4.871606 2.752646 2.184175 2.211658 37 H 9.298437 9.327539 7.017083 5.725665 5.842393 38 H 11.220297 10.970646 8.563645 7.375875 7.370511 39 H 13.442217 12.988885 10.583537 9.471165 9.326560 40 H 12.414970 11.371652 9.257190 8.422186 7.954995 41 H 9.943025 8.976610 6.835506 5.944483 5.506991 42 H 4.149122 2.665495 1.087062 2.177591 2.914000 43 H 3.896741 3.175835 1.093131 2.118186 3.550314 16 17 18 19 20 16 C 0.000000 17 C 1.345977 0.000000 18 C 2.416603 1.457469 0.000000 19 C 2.740428 2.356518 1.341366 0.000000 20 C 2.444022 2.739545 2.366293 1.328335 0.000000 21 C 2.633763 3.721381 4.036368 3.609597 2.651830 22 C 3.089559 4.120695 4.626349 4.561610 3.880727 23 C 4.714085 5.549883 6.279731 6.592257 6.141119 24 C 4.840083 5.566240 5.984374 6.173634 5.791108 25 C 6.109440 6.664688 6.893840 7.107746 6.868816 26 C 7.182636 7.726082 8.070525 8.393579 8.173322 27 C 8.396506 8.839201 9.050828 9.374739 9.242896 28 C 8.680057 9.026801 9.012324 9.246365 9.195751 29 C 7.827245 8.148688 7.986042 8.106229 8.067726 30 C 6.509874 6.927721 6.859728 6.954401 6.822135 31 C 10.050019 10.327241 10.230351 10.468769 10.483363 32 H 5.622687 6.283568 6.965617 6.518695 5.669369 33 H 5.549594 6.171180 6.048968 4.916769 3.884368 34 H 1.083155 2.109489 3.402621 3.823057 3.431700 35 H 3.301455 2.198114 1.088242 2.162109 3.333652 36 H 3.479335 4.380353 4.355327 3.684224 2.735021 37 H 5.531850 6.308995 7.129134 7.549012 7.143449 38 H 7.227247 7.843549 8.372727 8.759210 8.477776 39 H 9.258772 9.702618 9.987136 10.368680 10.237634 40 H 8.327813 8.563811 8.220921 8.259055 8.292565 41 H 5.960120 6.353678 6.134542 6.093958 5.961686 42 H 4.326209 5.273853 5.289796 4.269947 2.972152 43 H 4.677765 5.880413 6.295125 5.527032 4.207260 21 22 23 24 25 21 C 0.000000 22 C 1.477861 0.000000 23 C 3.891898 2.426478 0.000000 24 C 3.615359 2.217928 1.367905 0.000000 25 C 4.867408 3.588448 2.538503 1.474937 0.000000 26 C 6.099518 4.722191 3.019578 2.506472 1.401416 27 C 7.284991 5.974290 4.402472 3.777456 2.421683 28 C 7.452802 6.306736 5.205047 4.266792 2.791961 29 C 6.492793 5.519769 4.952761 3.764793 2.422030 30 C 5.131557 4.134231 3.772779 2.486471 1.401371 31 C 8.833616 7.727140 6.618306 5.704396 4.229574 32 H 6.321972 7.351650 9.078412 9.493188 10.924862 33 H 4.987891 6.439708 8.777814 8.582053 9.752993 34 H 2.967449 3.073962 4.276785 4.704618 6.060755 35 H 4.831275 5.222714 6.626634 6.242421 6.966334 36 H 1.085461 2.130105 4.488161 3.910672 4.942733 37 H 4.934544 3.485843 1.080265 2.212025 2.942576 38 H 6.293326 4.840047 2.719135 2.733669 2.162585 39 H 8.229175 6.868604 5.064200 4.653267 3.406067 40 H 6.956330 6.158559 5.896459 4.635360 3.406799 41 H 4.476990 3.737140 4.040628 2.677778 2.147687 42 H 2.745491 4.132276 6.466920 6.182379 7.322754 43 H 3.078859 4.097147 6.071495 6.103627 7.370897 26 27 28 29 30 26 C 0.000000 27 C 1.385300 0.000000 28 C 2.407546 1.400550 0.000000 29 C 2.790911 2.428663 1.399289 0.000000 30 C 2.416877 2.791288 2.407617 1.386313 0.000000 31 C 3.721105 2.455374 1.437614 2.455522 3.722112 32 H 11.943769 13.266012 13.652915 12.782701 11.406204 33 H 11.030373 12.151556 12.136127 10.996045 9.748782 34 H 6.987656 8.271988 8.727081 8.016948 6.683717 35 H 8.092184 8.957064 8.838624 7.830632 6.829236 36 H 6.261628 7.325910 7.309168 6.224331 4.934291 37 H 2.907701 4.240844 5.277886 5.308227 4.311687 38 H 1.084606 2.133103 3.386011 3.875427 3.404850 39 H 2.148746 1.084161 2.157184 3.409446 3.875421 40 H 3.875273 3.409581 2.155794 1.084388 2.150039 41 H 3.395054 3.874554 3.393628 2.147178 1.083334 42 H 8.579557 9.692598 9.717431 8.635656 7.370460 43 H 8.457405 9.669104 9.921942 9.022343 7.713108 31 32 33 34 35 31 C 0.000000 32 H 15.067000 0.000000 33 H 13.425481 4.172401 0.000000 34 H 10.126459 5.577493 6.115695 0.000000 35 H 9.972208 8.012027 7.038466 4.187389 0.000000 36 H 8.628042 6.881602 4.839723 3.980145 5.075913 37 H 6.619302 9.773440 9.757406 4.966262 7.417673 38 H 4.586371 11.791879 11.241254 6.871619 8.458819 39 H 2.673998 14.077034 13.129324 9.053380 9.876995 40 H 2.674118 13.261529 11.180921 8.636777 8.001599 41 H 4.599822 10.781020 8.868990 6.284180 6.142490 42 H 11.024229 5.198876 2.567749 4.803642 6.246999 43 H 11.280540 4.801383 3.533149 4.755878 7.294058 36 37 38 39 40 36 H 0.000000 37 H 5.561908 0.000000 38 H 6.610762 2.245750 0.000000 39 H 8.324818 4.692583 2.459977 0.000000 40 H 6.547528 6.330673 4.959758 4.302422 0.000000 41 H 4.132657 4.786264 4.296809 4.958702 2.482677 42 H 2.477064 7.474983 8.807549 10.658178 8.904946 43 H 3.229653 6.951848 8.485638 10.534362 9.464803 41 42 43 41 H 0.000000 42 H 6.558718 0.000000 43 H 7.094382 1.779624 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250438 0.0635953 0.0617392 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0641813165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.029758 -0.021507 0.014491 Rot= 0.999999 0.000497 -0.000249 -0.001383 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2772 1325. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1189 251. Error on total polarization charges = 0.01010 SCF Done: E(RM062X) = -1754.22368828 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000523499 -0.000487094 0.000143115 2 9 -0.000654949 -0.000375653 0.000036292 3 9 -0.000242632 -0.000761507 0.000773127 4 8 0.000817343 -0.000290371 -0.000849006 5 1 -0.000420397 0.000747072 0.000622071 6 7 0.000825529 0.000788626 -0.001601704 7 7 -0.001109255 -0.000179065 0.001964425 8 7 0.000256264 -0.001711993 -0.001800796 9 7 -0.000031006 0.000078758 0.000688138 10 7 -0.000066116 -0.000063960 0.000125201 11 6 0.000887589 0.001299954 0.001762112 12 6 -0.000932759 -0.000720059 0.000080970 13 6 -0.001157783 0.000538496 -0.000875480 14 6 0.000758580 -0.001102321 0.000362951 15 6 0.000034005 0.001971883 -0.001092666 16 6 -0.000087670 -0.000598754 -0.000071161 17 6 0.001034396 0.001008287 0.000369704 18 6 -0.000714215 -0.001412983 -0.000294033 19 6 0.000296702 0.002457009 0.000092734 20 6 0.000585073 -0.001966806 0.000134571 21 6 -0.000142985 -0.000663598 0.000730117 22 6 -0.000831981 -0.000307314 -0.000173786 23 6 -0.000256196 0.000391124 -0.000306025 24 6 0.000529517 0.000261037 -0.000147796 25 6 0.000088858 0.000390599 0.000063061 26 6 0.000089401 -0.000074582 -0.000327198 27 6 -0.000056945 0.000342241 0.000398861 28 6 -0.000001633 -0.000430562 -0.000275816 29 6 -0.000152201 0.000271038 0.000516384 30 6 -0.000047678 -0.000721813 -0.000381639 31 6 0.000075053 0.000269716 0.000007511 32 1 0.000067776 0.000138673 0.000116697 33 1 -0.000009732 -0.000034694 -0.000163355 34 1 -0.000025989 0.000127976 -0.000138836 35 1 0.000044494 0.000042298 -0.000121472 36 1 0.000021143 0.000008693 -0.000181607 37 1 0.000031299 -0.000008883 -0.000226054 38 1 0.000012242 0.000062889 0.000038559 39 1 0.000032466 0.000033007 -0.000044433 40 1 -0.000011444 -0.000095448 -0.000031900 41 1 0.000021508 0.000045991 -0.000019550 42 1 -0.000137137 0.000633962 -0.000040445 43 1 0.000057967 0.000098135 0.000138156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457009 RMS 0.000668870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840085 RMS 0.000454657 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in 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= -1.65D-04 DEPred=-2.80D-04 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3302D-01 Trust test= 5.89D-01 RLast= 1.11D-01 DXMaxT set to 3.33D-01 ITU= 1 0 Eigenvalues --- 0.00654 0.00951 0.01062 0.01103 0.01211 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01730 0.01738 0.01787 0.01883 0.01931 Eigenvalues --- 0.02020 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02179 0.02181 0.02182 0.02206 Eigenvalues --- 0.02211 0.02213 0.02308 0.02379 0.02420 Eigenvalues --- 0.02495 0.02522 0.02550 0.02561 0.02635 Eigenvalues --- 0.02751 0.02880 0.04510 0.04579 0.05047 Eigenvalues --- 0.05693 0.09169 0.09205 0.11269 0.12638 Eigenvalues --- 0.14710 0.15684 0.15738 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.17952 0.19774 0.20482 0.21247 Eigenvalues --- 0.22002 0.22360 0.22775 0.22931 0.23220 Eigenvalues --- 0.23480 0.23822 0.23841 0.24261 0.24536 Eigenvalues --- 0.24606 0.24925 0.24979 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29562 0.30390 0.30420 Eigenvalues --- 0.31347 0.32681 0.33334 0.34089 0.34507 Eigenvalues --- 0.34835 0.34977 0.35165 0.35227 0.35320 Eigenvalues --- 0.35382 0.35429 0.35438 0.35520 0.35628 Eigenvalues --- 0.35895 0.35924 0.35945 0.36064 0.38050 Eigenvalues --- 0.39809 0.41839 0.42480 0.45327 0.45716 Eigenvalues --- 0.46451 0.46693 0.47862 0.48247 0.48989 Eigenvalues --- 0.49477 0.49707 0.52046 0.52241 0.54328 Eigenvalues --- 0.55134 0.55230 0.57176 0.58728 0.59961 Eigenvalues --- 0.62192 0.64478 1.29374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.83452652D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47436 0.52564 Iteration 1 RMS(Cart)= 0.02959784 RMS(Int)= 0.00024031 Iteration 2 RMS(Cart)= 0.00055492 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00010 0.00004 -0.00026 -0.00022 3.29634 R2 3.23947 -0.00007 0.00085 -0.00167 -0.00083 3.23865 R3 2.53326 0.00071 -0.00245 0.00523 0.00278 2.53604 R4 2.55051 -0.00067 0.00172 -0.00392 -0.00221 2.54831 R5 1.84880 -0.00087 0.00357 -0.00755 -0.00398 1.84482 R6 2.60963 -0.00053 -0.00011 -0.00057 -0.00068 2.60895 R7 2.56113 0.00021 -0.00198 0.00386 0.00188 2.56300 R8 2.49806 -0.00053 -0.00362 0.00584 0.00223 2.50029 R9 2.55474 -0.00184 -0.00057 -0.00146 -0.00203 2.55271 R10 2.49543 0.00026 0.00069 -0.00092 -0.00023 2.49520 R11 2.53498 0.00001 0.00242 -0.00434 -0.00191 2.53306 R12 2.74907 -0.00033 -0.00143 0.00191 0.00048 2.74955 R13 2.45704 0.00033 -0.00107 0.00226 0.00119 2.45823 R14 2.60526 -0.00064 -0.00184 0.00233 0.00049 2.60575 R15 2.18832 0.00010 -0.00060 0.00113 0.00053 2.18885 R16 2.04186 -0.00019 0.00008 -0.00052 -0.00044 2.04143 R17 2.04163 -0.00008 0.00031 -0.00070 -0.00039 2.04124 R18 2.86704 -0.00090 -0.00050 -0.00120 -0.00171 2.86533 R19 2.05425 0.00051 0.00104 -0.00080 0.00023 2.05448 R20 2.06572 0.00002 0.00135 -0.00236 -0.00101 2.06471 R21 2.93606 -0.00042 -0.00345 0.00529 0.00183 2.93789 R22 2.78236 0.00040 0.00185 -0.00292 -0.00107 2.78129 R23 2.80744 -0.00023 0.00146 -0.00328 -0.00182 2.80562 R24 2.79068 -0.00162 0.00108 -0.00546 -0.00438 2.78630 R25 2.97236 0.00045 -0.00070 0.00278 0.00209 2.97446 R26 2.54353 -0.00010 -0.00007 0.00003 -0.00004 2.54349 R27 2.04687 -0.00013 0.00006 -0.00038 -0.00032 2.04655 R28 2.75422 -0.00028 0.00127 -0.00257 -0.00130 2.75292 R29 2.53481 0.00099 -0.00208 0.00505 0.00296 2.53778 R30 2.05648 -0.00005 0.00028 -0.00059 -0.00031 2.05617 R31 2.51019 0.00117 -0.00219 0.00524 0.00306 2.51325 R32 2.79275 0.00007 -0.00021 0.00051 0.00030 2.79305 R33 2.05122 -0.00005 0.00071 -0.00135 -0.00064 2.05058 R34 2.58497 0.00019 -0.00007 0.00036 0.00029 2.58526 R35 2.04140 -0.00011 0.00016 -0.00050 -0.00034 2.04107 R36 2.78723 0.00009 -0.00040 0.00088 0.00048 2.78771 R37 2.64829 -0.00002 -0.00118 0.00205 0.00087 2.64917 R38 2.64821 -0.00045 -0.00138 0.00175 0.00036 2.64857 R39 2.61784 0.00037 0.00046 -0.00025 0.00020 2.61804 R40 2.04961 -0.00007 0.00075 -0.00148 -0.00073 2.04888 R41 2.64666 -0.00028 -0.00101 0.00137 0.00036 2.64702 R42 2.04877 -0.00007 0.00043 -0.00089 -0.00046 2.04830 R43 2.64427 -0.00016 -0.00055 0.00074 0.00019 2.64446 R44 2.71670 0.00020 0.00129 -0.00194 -0.00065 2.71605 R45 2.61975 0.00043 0.00067 -0.00057 0.00011 2.61986 R46 2.04920 -0.00010 0.00039 -0.00090 -0.00050 2.04869 R47 2.04720 0.00005 0.00062 -0.00100 -0.00038 2.04682 A1 1.55507 -0.00040 -0.00264 0.00356 0.00091 1.55599 A2 1.87421 -0.00074 -0.00275 0.00156 -0.00119 1.87302 A3 1.79913 -0.00173 -0.00341 0.00122 -0.00218 1.79695 A4 1.79823 -0.00149 -0.00316 0.00094 -0.00222 1.79601 A5 1.91029 0.00101 -0.00101 0.00430 0.00329 1.91358 A6 2.09683 -0.00131 -0.00174 -0.00047 -0.00221 2.09462 A7 2.27606 0.00030 0.00274 -0.00384 -0.00110 2.27495 A8 1.95026 -0.00017 0.00013 -0.00076 -0.00063 1.94964 A9 1.99435 0.00173 0.00471 -0.00276 0.00195 1.99629 A10 2.16193 -0.00089 -0.00325 0.00284 -0.00041 2.16152 A11 2.12691 -0.00083 -0.00146 -0.00007 -0.00154 2.12537 A12 1.92274 0.00049 0.00286 -0.00368 -0.00082 1.92191 A13 2.21864 -0.00039 -0.00310 0.00413 0.00102 2.21966 A14 2.14178 -0.00009 0.00020 -0.00036 -0.00017 2.14161 A15 1.92725 -0.00077 0.00110 -0.00476 -0.00366 1.92359 A16 1.88720 0.00057 -0.00060 0.00509 0.00450 1.89170 A17 1.90285 -0.00006 -0.00132 -0.00041 -0.00174 1.90111 A18 1.96222 0.00015 -0.00188 0.00487 0.00299 1.96520 A19 1.87387 0.00013 0.00052 -0.00221 -0.00171 1.87216 A20 1.90984 -0.00002 0.00221 -0.00280 -0.00059 1.90925 A21 1.97979 -0.00003 -0.00268 0.00442 0.00168 1.98147 A22 2.00563 0.00093 0.00583 -0.00755 -0.00174 2.00389 A23 2.00010 0.00009 -0.00083 0.00214 0.00129 2.00139 A24 2.12781 -0.00126 -0.00359 -0.00343 -0.00702 2.12079 A25 2.09988 0.00021 0.00289 0.00190 0.00478 2.10466 A26 2.03757 0.00033 0.00096 -0.00027 0.00070 2.03827 A27 2.15061 -0.00083 -0.00395 0.00239 -0.00156 2.14905 A28 1.94045 0.00047 0.00089 -0.00004 0.00086 1.94131 A29 2.07444 0.00001 0.00236 -0.00105 0.00131 2.07575 A30 2.10800 -0.00038 -0.00167 0.00052 -0.00115 2.10686 A31 2.10379 -0.00050 -0.00069 -0.00052 -0.00121 2.10257 A32 2.08207 0.00034 0.00109 -0.00065 0.00044 2.08251 A33 2.09723 0.00016 -0.00041 0.00120 0.00080 2.09803 A34 2.11373 -0.00043 0.00019 -0.00182 -0.00162 2.11211 A35 2.07535 -0.00002 -0.00007 -0.00016 -0.00022 2.07512 A36 2.07752 0.00046 -0.00057 0.00271 0.00213 2.07965 A37 2.00072 0.00041 -0.00014 0.00236 0.00223 2.00296 A38 2.07166 -0.00015 -0.00075 0.00026 -0.00047 2.07119 A39 2.18864 -0.00027 -0.00098 0.00016 -0.00080 2.18784 A40 2.17880 -0.00155 0.00255 -0.00836 -0.00581 2.17298 A41 2.06811 -0.00147 -0.00193 -0.00040 -0.00235 2.06576 A42 2.13656 0.00062 0.00334 -0.00372 -0.00038 2.13618 A43 2.06635 0.00088 -0.00190 0.00611 0.00421 2.07056 A44 2.18158 0.00064 0.00024 0.00079 0.00103 2.18261 A45 2.03272 -0.00056 0.00222 -0.00404 -0.00182 2.03090 A46 2.13462 0.00097 0.00382 -0.00561 -0.00178 2.13284 A47 1.94217 -0.00087 -0.00150 0.00022 -0.00128 1.94089 A48 1.94577 -0.00001 -0.00234 0.00425 0.00191 1.94768 A49 1.99122 0.00033 0.00187 -0.00232 -0.00046 1.99076 A50 2.19260 0.00011 -0.00004 0.00035 0.00030 2.19291 A51 2.09933 -0.00045 -0.00184 0.00195 0.00011 2.09944 A52 1.93089 0.00033 0.00211 -0.00281 -0.00071 1.93018 A53 2.10297 -0.00036 -0.00005 -0.00122 -0.00128 2.10169 A54 2.24931 0.00003 -0.00205 0.00406 0.00201 2.25132 A55 1.99731 -0.00010 -0.00153 0.00231 0.00077 1.99808 A56 2.07888 -0.00012 -0.00101 0.00151 0.00049 2.07938 A57 2.20698 0.00022 0.00253 -0.00382 -0.00128 2.20570 A58 2.11576 0.00018 0.00221 -0.00339 -0.00118 2.11458 A59 2.08779 -0.00009 -0.00094 0.00142 0.00048 2.08827 A60 2.07964 -0.00009 -0.00127 0.00198 0.00070 2.08034 A61 2.10637 0.00004 0.00084 -0.00138 -0.00054 2.10584 A62 2.10066 0.00001 -0.00155 0.00280 0.00125 2.10191 A63 2.07612 -0.00004 0.00070 -0.00141 -0.00071 2.07541 A64 2.08712 -0.00000 0.00145 -0.00257 -0.00111 2.08601 A65 2.10239 0.00000 0.00137 -0.00243 -0.00106 2.10133 A66 2.09366 0.00000 -0.00282 0.00500 0.00218 2.09584 A67 2.10003 -0.00002 -0.00316 0.00556 0.00240 2.10242 A68 2.09071 0.00010 0.00124 -0.00193 -0.00069 2.09002 A69 2.09245 -0.00008 0.00192 -0.00364 -0.00171 2.09073 A70 2.08753 -0.00003 0.00233 -0.00423 -0.00190 2.08563 A71 2.09294 0.00003 -0.00293 0.00531 0.00238 2.09532 A72 2.10271 -0.00000 0.00060 -0.00108 -0.00048 2.10223 A73 2.10566 0.00010 -0.00019 0.00064 0.00045 2.10611 A74 2.07810 -0.00003 -0.00235 0.00412 0.00177 2.07987 A75 2.09942 -0.00008 0.00253 -0.00476 -0.00222 2.09720 A76 3.14449 -0.00025 -0.00210 -0.00729 -0.00939 3.13510 A77 3.14158 -0.00000 0.00004 -0.00009 -0.00005 3.14154 D1 0.00359 0.00032 0.00471 0.00422 0.00893 0.01251 D2 3.13683 0.00018 0.00299 0.00096 0.00396 3.14079 D3 -0.00556 -0.00030 -0.00455 -0.00390 -0.00845 -0.01401 D4 3.12990 -0.00012 -0.00302 0.00004 -0.00300 3.12690 D5 -0.87380 0.00021 0.00348 -0.00672 -0.00324 -0.87704 D6 1.68809 -0.00079 0.00149 -0.01777 -0.01629 1.67180 D7 2.90555 -0.00023 0.00319 -0.01888 -0.01568 2.88987 D8 -0.00708 -0.00000 -0.00056 0.00132 0.00076 -0.00632 D9 3.13636 -0.00008 -0.00136 -0.00051 -0.00187 3.13449 D10 0.00266 0.00017 0.00298 0.00003 0.00301 0.00567 D11 -3.13097 -0.00004 0.00631 -0.01210 -0.00578 -3.13676 D12 -0.00621 0.00027 0.00378 0.00195 0.00575 -0.00046 D13 3.13135 0.00015 0.00199 0.00034 0.00233 3.13368 D14 0.00833 -0.00016 -0.00199 -0.00206 -0.00405 0.00428 D15 -3.13507 -0.00008 -0.00121 -0.00027 -0.00148 -3.13655 D16 0.00226 -0.00028 -0.00445 -0.00129 -0.00574 -0.00348 D17 3.13631 -0.00009 -0.00764 0.01023 0.00259 3.13890 D18 -3.13475 -0.00015 -0.00238 0.00052 -0.00185 -3.13660 D19 -0.00070 0.00005 -0.00557 0.01204 0.00648 0.00577 D20 -0.86181 0.00032 -0.00615 0.02467 0.01851 -0.84330 D21 -3.01529 0.00025 -0.00412 0.01828 0.01416 -3.00113 D22 1.19293 -0.00001 -0.00568 0.01894 0.01326 1.20619 D23 2.27478 0.00018 -0.00840 0.02270 0.01430 2.28908 D24 0.12130 0.00011 -0.00637 0.01631 0.00995 0.13125 D25 -1.95366 -0.00015 -0.00793 0.01697 0.00905 -1.94461 D26 -0.00054 -0.00024 -0.00347 -0.00326 -0.00671 -0.00725 D27 -3.13427 -0.00012 -0.00186 -0.00019 -0.00204 -3.13631 D28 -0.00396 0.00001 -0.00018 0.00012 -0.00006 -0.00401 D29 -3.14102 0.00009 0.00165 0.00134 0.00299 -3.13802 D30 1.21154 -0.00080 -0.01304 -0.03071 -0.04376 1.16778 D31 -1.30485 -0.00057 -0.01443 -0.01754 -0.03198 -1.33682 D32 -2.60790 -0.00038 -0.01440 -0.01761 -0.03200 -2.63989 D33 -2.96233 -0.00051 -0.01431 -0.02424 -0.03856 -3.00089 D34 0.80447 -0.00029 -0.01570 -0.01107 -0.02678 0.77770 D35 -0.49858 -0.00010 -0.01567 -0.01114 -0.02679 -0.52537 D36 -0.86094 -0.00037 -0.01237 -0.02623 -0.03861 -0.89956 D37 2.90586 -0.00014 -0.01377 -0.01306 -0.02683 2.87903 D38 1.60280 0.00005 -0.01374 -0.01312 -0.02685 1.57596 D39 -0.03866 -0.00009 -0.00616 0.00771 0.00154 -0.03712 D40 -2.55982 -0.00021 -0.00280 0.00402 0.00120 -2.55862 D41 2.46928 -0.00064 -0.00760 -0.00172 -0.00930 2.45998 D42 -0.05188 -0.00077 -0.00425 -0.00541 -0.00964 -0.06152 D43 0.07991 -0.00029 -0.00331 0.00334 0.00003 0.07994 D44 2.66283 -0.00018 -0.00372 0.00659 0.00287 2.66571 D45 -2.37650 -0.00066 -0.00129 -0.01073 -0.01202 -2.38853 D46 0.20642 -0.00056 -0.00169 -0.00748 -0.00918 0.19725 D47 -2.90169 0.00032 0.00394 -0.00111 0.00282 -2.89886 D48 0.25464 0.00025 0.00463 -0.00414 0.00048 0.25512 D49 -0.30882 -0.00002 -0.00074 0.00301 0.00228 -0.30654 D50 2.84750 -0.00008 -0.00005 -0.00001 -0.00006 2.84744 D51 2.25950 0.00003 0.00117 0.00232 0.00350 2.26300 D52 -0.86737 -0.00004 0.00187 -0.00071 0.00116 -0.86621 D53 0.11552 -0.00007 -0.00076 -0.00908 -0.00984 0.10568 D54 3.09429 0.00021 -0.00356 0.00382 0.00027 3.09456 D55 -2.43554 -0.00018 0.00229 -0.01247 -0.01017 -2.44571 D56 0.54323 0.00010 -0.00050 0.00044 -0.00006 0.54317 D57 1.29192 -0.00038 -0.00119 -0.01116 -0.01235 1.27957 D58 -2.01249 -0.00010 -0.00398 0.00174 -0.00224 -2.01473 D59 -0.18925 0.00013 0.00209 -0.00438 -0.00230 -0.19155 D60 -2.55135 0.00013 0.00341 -0.00512 -0.00172 -2.55307 D61 2.32293 0.00048 0.00521 -0.00540 -0.00018 2.32274 D62 -0.03917 0.00047 0.00653 -0.00614 0.00039 -0.03878 D63 3.13401 0.00005 0.00366 -0.00476 -0.00111 3.13291 D64 -0.20441 0.00012 0.00105 -0.00050 0.00055 -0.20386 D65 -0.02244 0.00012 0.00298 -0.00172 0.00125 -0.02119 D66 2.92232 0.00019 0.00037 0.00254 0.00291 2.92523 D67 -2.81329 -0.00015 -0.00292 -0.00003 -0.00296 -2.81624 D68 0.54072 -0.00006 0.00569 -0.01319 -0.00749 0.53323 D69 0.52077 -0.00017 -0.00040 -0.00400 -0.00441 0.51636 D70 -2.40841 -0.00008 0.00821 -0.01716 -0.00895 -2.41736 D71 -0.28785 0.00017 -0.00081 0.00729 0.00648 -0.28136 D72 2.62489 0.00010 -0.01005 0.02151 0.01145 2.63634 D73 2.71708 0.00008 -0.00217 0.00856 0.00642 2.72350 D74 -0.25494 -0.00001 0.00131 -0.00525 -0.00395 -0.25889 D75 -0.15650 0.00002 0.00081 0.00909 0.00990 -0.14659 D76 2.97627 -0.00012 -0.00099 0.00563 0.00465 2.98092 D77 1.15951 0.00041 0.00098 0.00902 0.01000 1.16951 D78 -1.99091 0.00027 -0.00081 0.00556 0.00475 -1.98616 D79 -2.76298 0.00008 -0.00001 0.00819 0.00818 -2.75480 D80 0.36979 -0.00006 -0.00180 0.00473 0.00293 0.37272 D81 0.00660 0.00023 0.00372 0.00303 0.00675 0.01335 D82 -3.13992 0.00014 0.00171 0.00173 0.00345 -3.13647 D83 -3.12821 0.00004 0.00203 -0.00130 0.00072 -3.12749 D84 0.00847 -0.00006 0.00002 -0.00260 -0.00259 0.00588 D85 -3.01366 -0.00006 -0.00068 -0.00163 -0.00231 -3.01597 D86 0.12858 -0.00005 -0.00061 -0.00141 -0.00201 0.12656 D87 0.13306 0.00004 0.00142 -0.00028 0.00114 0.13419 D88 -3.00789 0.00005 0.00149 -0.00006 0.00143 -3.00646 D89 -3.13380 0.00001 -0.00030 0.00084 0.00054 -3.13325 D90 0.01675 0.00001 0.00051 -0.00052 -0.00001 0.01674 D91 0.00716 -0.00000 -0.00037 0.00062 0.00025 0.00740 D92 -3.12549 0.00000 0.00043 -0.00074 -0.00030 -3.12579 D93 3.13548 -0.00001 0.00004 -0.00056 -0.00052 3.13495 D94 -0.00500 -0.00001 -0.00003 -0.00019 -0.00022 -0.00522 D95 -0.00548 -0.00001 0.00011 -0.00035 -0.00023 -0.00572 D96 3.13723 0.00000 0.00004 0.00003 0.00007 3.13730 D97 -0.00378 0.00000 0.00020 -0.00027 -0.00006 -0.00385 D98 -3.14096 0.00000 0.00060 -0.00100 -0.00039 -3.14136 D99 3.12898 0.00000 -0.00060 0.00109 0.00049 3.12947 D100 -0.00820 0.00000 -0.00020 0.00036 0.00016 -0.00804 D101 -0.00133 0.00000 0.00022 -0.00036 -0.00014 -0.00147 D102 -3.14018 -0.00000 -0.00001 -0.00013 -0.00014 -3.14032 D103 3.13588 0.00000 -0.00017 0.00035 0.00018 3.13606 D104 -0.00297 -0.00000 -0.00040 0.00058 0.00018 -0.00279 D105 0.00297 -0.00001 -0.00047 0.00063 0.00016 0.00313 D106 -3.14014 -0.00000 -0.00025 0.00042 0.00017 -3.13997 D107 -3.14137 -0.00000 -0.00024 0.00040 0.00016 -3.14121 D108 -0.00130 0.00000 -0.00002 0.00019 0.00017 -0.00112 D109 0.00048 0.00001 0.00030 -0.00027 0.00003 0.00051 D110 3.14094 0.00000 0.00037 -0.00064 -0.00027 3.14067 D111 -3.13958 0.00000 0.00008 -0.00007 0.00001 -3.13957 D112 0.00088 -0.00001 0.00015 -0.00044 -0.00029 0.00059 Item Value Threshold Converged? Maximum Force 0.001840 0.000002 NO RMS Force 0.000455 0.000001 NO Maximum Displacement 0.175032 0.000006 NO RMS Displacement 0.029470 0.000004 NO Predicted change in Energy=-1.436968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584299 5.349036 7.259807 2 9 0 -1.133241 7.957299 3.829976 3 9 0 3.857463 9.642145 3.817242 4 8 0 3.102063 5.657409 4.892304 5 1 0 3.274165 5.408298 3.964207 6 7 0 5.306598 7.353033 0.957575 7 7 0 4.416578 5.986583 2.507435 8 7 0 4.974434 7.066654 3.096504 9 7 0 2.040234 7.563983 8.472844 10 7 0 -0.339666 9.344172 15.488137 11 6 0 4.637557 6.203700 1.223890 12 6 0 5.497197 7.870831 2.160130 13 6 0 4.930795 7.210094 4.543755 14 6 0 3.524162 6.962082 5.052623 15 6 0 2.406204 8.032321 4.905204 16 6 0 1.047780 7.538478 4.566012 17 6 0 0.095314 8.393124 4.148900 18 6 0 0.322822 9.826405 4.276006 19 6 0 1.610775 10.199979 4.204660 20 6 0 2.643608 9.373002 4.339338 21 6 0 3.046180 7.615793 6.281597 22 6 0 2.263214 6.953531 7.345982 23 6 0 0.956552 5.557336 8.840856 24 6 0 1.300829 6.784739 9.337383 25 6 0 0.949080 7.321209 10.665791 26 6 0 0.330461 6.516216 11.632517 27 6 0 -0.004288 7.033472 12.873380 28 6 0 0.283850 8.373274 13.163176 29 6 0 0.906795 9.187074 12.210310 30 6 0 1.235240 8.658794 10.971333 31 6 0 -0.059843 8.914589 14.449489 32 1 0 4.304430 5.511595 0.464276 33 1 0 5.994723 8.799195 2.399697 34 1 0 0.826163 6.483375 4.668519 35 1 0 -0.498333 10.457798 4.609108 36 1 0 3.670900 8.408617 6.679894 37 1 0 0.377152 4.773898 9.306800 38 1 0 0.113245 5.474896 11.422749 39 1 0 -0.482300 6.407224 13.617819 40 1 0 1.128115 10.222731 12.442155 41 1 0 1.716853 9.279262 10.225514 42 1 0 5.299907 8.199670 4.801568 43 1 0 5.576935 6.453079 4.994538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.094291 0.000000 3 F 5.953933 5.267447 0.000000 4 O 2.829094 4.935163 4.195773 0.000000 5 H 3.704071 5.093196 4.276365 0.976237 0.000000 6 N 7.588784 7.077242 3.939255 4.818424 4.117355 7 N 5.568959 6.036002 3.923180 2.742974 1.939511 8 N 5.637049 6.215699 2.898317 2.952396 2.528629 9 N 2.566189 5.637541 5.412551 4.193181 5.147559 10 N 9.347094 11.767154 12.406227 11.734965 12.702435 11 C 6.818001 6.570305 4.376863 4.014155 3.162411 12 C 6.904848 6.838024 2.927850 4.254490 3.776325 13 C 4.694626 6.151450 2.755855 2.424166 2.515307 14 C 3.352111 4.916983 2.969847 1.380595 1.913477 15 C 3.663292 3.699921 2.425149 2.474792 2.919645 16 C 3.512554 2.339661 3.588926 2.804454 3.139526 17 C 4.600141 1.342015 3.977916 4.132472 4.364446 18 C 5.526412 2.410938 3.569048 5.048221 5.322341 19 C 5.732912 3.563653 2.347100 4.830294 5.077882 20 C 5.083658 4.065496 1.348506 3.784387 4.032022 21 C 2.869178 4.857431 3.292009 2.401776 3.208630 22 C 1.744350 4.990566 4.714051 2.898988 3.853072 23 C 1.713817 5.935990 7.094903 4.494918 5.401411 24 C 2.541244 6.134422 6.721094 4.926869 5.887246 25 C 3.986690 7.174193 7.794104 6.382532 7.346869 26 C 4.696276 8.068382 9.126318 7.338242 8.288296 27 C 6.072325 9.160303 10.184887 8.674130 9.631345 28 C 6.759212 9.449329 10.085991 9.150168 10.117020 29 C 6.300558 8.712296 8.908261 8.416112 9.374529 30 C 4.985155 7.556506 7.682710 7.031922 7.988914 31 C 8.191941 10.716466 11.354263 10.580485 11.547763 32 H 7.321528 6.846727 5.338877 4.590684 3.649881 33 H 7.414588 7.318631 2.699607 4.944835 4.620315 34 H 2.928527 2.591307 4.459964 2.431464 2.764879 35 H 6.120704 2.694931 4.501700 6.007228 6.336015 36 H 3.748499 5.604060 3.122686 3.329895 4.066235 37 H 2.445029 6.512368 8.120815 5.262462 6.110520 38 H 4.417004 8.084940 9.446103 7.184223 8.100969 39 H 6.768672 9.931180 11.195962 9.462795 10.406782 40 H 7.128656 9.187793 9.065072 9.040955 9.982980 41 H 4.925410 7.125555 6.766080 6.593917 7.524197 42 H 5.289121 6.510617 2.265011 3.361822 3.549164 43 H 4.721387 6.974621 3.809561 2.601641 2.730549 6 7 8 9 10 6 N 0.000000 7 N 2.249753 0.000000 8 N 2.183430 1.350836 0.000000 9 N 8.197128 6.612208 6.145070 0.000000 10 N 15.715667 14.226520 13.674038 7.618881 0.000000 11 C 1.356283 1.320402 2.089224 7.819449 15.430621 12 C 1.323096 2.199715 1.340439 7.203826 14.624483 13 C 3.608649 2.430637 1.454997 4.890636 12.333351 14 C 4.483229 2.868098 2.437340 3.776537 11.379959 15 C 4.945452 3.738441 3.286292 3.616812 11.011777 16 C 5.585046 4.242041 4.219085 4.030998 11.156987 17 C 6.198695 5.211446 5.164578 4.813178 11.387362 18 C 6.478238 5.884803 5.535787 5.067693 11.242035 19 C 5.683993 5.339083 4.728629 5.034909 11.482748 20 C 4.754800 4.238765 3.506655 4.552195 11.541078 21 C 5.789969 4.333198 3.763580 2.411675 9.960504 22 C 7.087562 5.383632 5.041981 1.300842 8.876083 23 C 9.181152 7.229678 7.170704 2.310071 7.759295 24 C 9.305393 7.549379 7.247304 1.378901 6.861027 25 C 10.641355 8.964571 8.576851 2.461417 5.385932 26 C 11.807480 10.012191 9.733087 3.742282 4.828272 27 C 13.049676 11.317811 10.971603 4.881212 3.505534 28 C 13.238036 11.675639 11.182429 5.073367 2.595546 29 C 12.220721 10.803124 10.203104 4.229393 3.510341 30 C 10.888357 9.428636 8.861682 2.844130 4.832349 31 C 14.603729 13.085267 12.555838 6.477249 1.158289 32 H 2.153736 2.100641 3.129814 8.571816 16.185570 33 H 2.155138 3.226908 2.127964 7.351656 14.550902 34 H 5.882321 4.219971 4.474326 4.136976 11.251998 35 H 7.527980 6.968869 6.613547 5.454077 10.937030 36 H 6.044394 4.881772 4.042369 2.566544 9.723428 37 H 10.032993 8.001183 8.059746 3.353491 7.720762 38 H 11.832928 9.912785 9.771960 4.096280 5.630613 39 H 13.953053 12.149756 11.870504 5.845686 3.484838 40 H 12.553504 11.289711 10.587548 4.863778 3.493459 41 H 10.123800 8.814702 8.144338 2.473582 5.650548 42 H 3.936131 3.307729 2.072897 4.950538 12.137439 43 H 4.144886 2.783834 2.083751 5.083401 12.388712 11 12 13 14 15 11 C 0.000000 12 C 2.096390 0.000000 13 C 3.481425 2.537529 0.000000 14 C 4.058816 3.617348 1.516270 0.000000 15 C 4.677057 4.137119 2.679601 1.554662 0.000000 16 C 5.083100 5.069126 3.896939 2.588723 1.484671 17 C 5.829342 5.779995 4.993731 3.823820 2.458127 18 C 6.407522 5.922445 5.305675 4.365324 2.820480 19 C 5.832379 4.970846 4.480729 3.855395 2.412926 20 C 4.870968 3.892100 3.154550 2.663961 1.474446 21 C 5.486974 4.801981 2.595469 1.471795 1.574014 22 C 6.609066 6.180060 3.877408 2.617166 2.672383 23 C 8.484442 8.402488 6.082047 4.787133 4.869948 24 C 8.792049 8.384633 6.027972 4.830510 4.735243 25 C 10.198195 9.660938 7.303816 6.186087 5.984418 26 C 11.268906 10.874569 8.479097 7.327586 7.201668 27 C 12.567652 12.072334 9.683434 8.580169 8.384509 28 C 12.892182 12.185995 9.861111 8.847155 8.533155 29 C 11.980006 11.127013 8.881278 7.939375 7.546274 30 C 10.612063 9.819494 7.554443 6.568799 6.209794 31 C 14.294438 13.527693 11.222092 10.244924 9.897129 32 H 1.080276 3.140797 4.463113 4.875004 5.447859 33 H 3.156108 1.080178 2.873007 4.064071 4.443324 34 H 5.144940 5.480475 4.170334 2.766928 2.225260 35 H 7.478932 6.973972 6.326712 5.347635 3.795649 36 H 5.963561 4.904370 2.754430 2.182202 2.211465 37 H 9.248180 9.320984 7.025476 5.726242 5.840242 38 H 11.181113 10.978322 8.575562 7.377302 7.367257 39 H 13.411333 13.006736 10.596454 9.472180 9.321698 40 H 12.422490 11.416670 9.269362 8.424847 7.952171 41 H 9.950820 9.018043 6.847865 5.949326 5.507791 42 H 4.149986 2.669130 1.087185 2.178973 2.900391 43 H 3.893894 3.170213 1.092600 2.115735 3.543377 16 17 18 19 20 16 C 0.000000 17 C 1.345955 0.000000 18 C 2.417495 1.456781 0.000000 19 C 2.744290 2.358910 1.342933 0.000000 20 C 2.442033 2.736828 2.365509 1.329952 0.000000 21 C 2.634921 3.722936 4.040529 3.612765 2.649946 22 C 3.089930 4.122323 4.630688 4.564318 3.877943 23 C 4.712487 5.549584 6.282072 6.593668 6.137518 24 C 4.837162 5.564219 5.985464 6.172907 5.786416 25 C 6.104445 6.659414 6.891848 7.104321 6.863329 26 C 7.176005 7.718977 8.066949 8.389420 8.167149 27 C 8.388935 8.830353 9.045569 9.369200 9.236591 28 C 8.671315 9.016270 9.005271 9.238647 9.188472 29 C 7.821319 8.140958 7.981413 8.100124 8.062461 30 C 6.505258 6.922110 6.857349 6.950118 6.817400 31 C 10.040101 10.314948 10.221429 10.459432 10.475397 32 H 5.615894 6.292561 7.000005 6.574739 5.717072 33 H 5.545681 6.166655 6.061861 4.943591 3.914261 34 H 1.082988 2.109807 3.403420 3.826738 3.429491 35 H 3.303749 2.197063 1.088077 2.162958 3.334869 36 H 3.479424 4.380752 4.358718 3.685088 2.731953 37 H 5.528808 6.307311 7.130195 7.549571 7.138926 38 H 7.221258 7.837427 8.369916 8.756131 8.471876 39 H 9.249653 9.692155 9.980406 10.362120 10.230217 40 H 8.321375 8.555245 8.215325 8.251655 8.287001 41 H 5.958854 6.351368 6.135091 6.091770 5.959423 42 H 4.309669 5.248923 5.262496 4.238778 2.940458 43 H 4.677068 5.875972 6.285007 5.513038 4.190423 21 22 23 24 25 21 C 0.000000 22 C 1.478020 0.000000 23 C 3.892762 2.427215 0.000000 24 C 3.615900 2.218187 1.368058 0.000000 25 C 4.868857 3.589327 2.538049 1.475193 0.000000 26 C 6.100536 4.722410 3.017418 2.506263 1.401878 27 C 7.286704 5.974955 4.400391 3.777363 2.421808 28 C 7.453883 6.306608 5.202354 4.265487 2.790395 29 C 6.495809 5.521800 4.952847 3.765659 2.422556 30 C 5.134294 4.136160 3.773015 2.487203 1.401563 31 C 8.834518 7.726717 6.615208 5.702746 4.227665 32 H 6.312849 7.321449 9.020946 9.453811 10.890546 33 H 5.016323 6.465011 8.796667 8.615229 9.796493 34 H 2.968647 3.074893 4.275856 4.702598 6.056761 35 H 4.841259 5.234167 6.636182 6.251795 6.972561 36 H 1.085120 2.131321 4.490795 3.913626 4.947538 37 H 4.934768 3.486092 1.080085 2.213051 2.943256 38 H 6.294204 4.840327 2.717377 2.734007 2.163441 39 H 8.229883 6.868205 5.060829 4.652333 3.405685 40 H 6.958992 6.160121 5.896159 4.635647 3.406809 41 H 4.482044 3.741555 4.043274 2.680391 2.148788 42 H 2.758747 4.153121 6.493266 6.210336 7.354625 43 H 3.068085 4.093957 6.078194 6.103718 7.371146 26 27 28 29 30 26 C 0.000000 27 C 1.385407 0.000000 28 C 2.407022 1.400740 0.000000 29 C 2.792756 2.430583 1.399387 0.000000 30 C 2.417940 2.792112 2.406417 1.386370 0.000000 31 C 3.720197 2.454752 1.437271 2.454090 3.720248 32 H 11.896692 13.223729 13.624108 12.768022 11.389602 33 H 11.069816 12.198523 12.192127 11.058282 9.805372 34 H 6.981695 8.265108 8.719233 8.012185 6.680214 35 H 8.096372 8.959257 8.839069 7.833735 6.835174 36 H 6.266433 7.331937 7.314800 6.231515 4.940797 37 H 2.906340 4.239300 5.275969 5.309144 4.312703 38 H 1.084220 2.132441 3.385083 3.876885 3.405857 39 H 2.147996 1.083915 2.158480 3.411485 3.876004 40 H 3.876857 3.411695 2.157115 1.084122 2.149579 41 H 3.396492 3.875189 3.391780 2.145719 1.083133 42 H 8.613436 9.728754 9.752305 8.669709 7.402588 43 H 8.461219 9.672799 9.921216 9.019550 7.709576 31 32 33 34 35 31 C 0.000000 32 H 15.040393 0.000000 33 H 13.485866 4.172680 0.000000 34 H 10.117470 5.542414 6.101195 0.000000 35 H 9.970300 8.044321 7.056362 4.189733 0.000000 36 H 8.633717 6.886799 4.885979 3.980542 5.086236 37 H 6.616913 9.703501 9.770783 4.963626 7.425733 38 H 4.585041 11.732668 11.272011 6.866215 8.463395 39 H 2.675261 14.026070 13.172685 9.044770 9.877464 40 H 2.674298 13.257200 11.249946 8.631534 8.003575 41 H 4.596912 10.778341 8.931632 6.284147 6.151424 42 H 11.059856 5.198926 2.571222 4.793512 6.225414 43 H 11.279556 4.798848 3.523068 4.762041 7.286646 36 37 38 39 40 36 H 0.000000 37 H 5.564225 0.000000 38 H 6.615006 2.244613 0.000000 39 H 8.330033 4.689488 2.458097 0.000000 40 H 6.554419 6.331206 4.960956 4.305080 0.000000 41 H 4.140983 4.789273 4.298619 4.959094 2.479968 42 H 2.495082 7.501103 8.841148 10.694535 8.937292 43 H 3.208975 6.960818 8.492976 10.539327 9.458819 41 42 43 41 H 0.000000 42 H 6.589612 0.000000 43 H 7.088769 1.778922 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254571 0.0636620 0.0616894 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0226531598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.007398 0.012300 -0.007469 Rot= 1.000000 -0.000337 0.000224 0.000563 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2463 1746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1753 1297. Error on total polarization charges = 0.01010 SCF Done: E(RM062X) = -1754.22371788 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033678 -0.000199729 -0.000720485 2 9 0.000219218 0.000018822 0.000243048 3 9 0.000352308 -0.000155816 -0.000454263 4 8 -0.000097061 0.000895006 0.003282745 5 1 0.000564283 -0.000519656 -0.001756276 6 7 0.000051187 -0.000148344 -0.000287412 7 7 0.000438120 0.000286369 -0.000417513 8 7 -0.000576738 0.000016388 0.000859426 9 7 -0.000450722 -0.000266919 0.000187862 10 7 0.000233681 0.000034496 -0.000568153 11 6 0.000814209 0.001910764 0.000176400 12 6 -0.000511726 -0.001418755 -0.001070656 13 6 -0.000165394 -0.000706272 0.000364222 14 6 -0.000742330 -0.001100521 -0.000266391 15 6 -0.000590749 0.001552066 -0.000691466 16 6 0.000013014 -0.000467688 0.000049431 17 6 -0.000112864 0.000667976 -0.000048998 18 6 0.000160248 -0.001452743 -0.000416287 19 6 0.000102607 0.001729482 -0.000015314 20 6 -0.000417545 -0.000998170 0.000630188 21 6 0.000306349 -0.000689534 0.000326052 22 6 -0.000212897 -0.000473228 0.000654037 23 6 0.000635790 0.000399288 -0.000242716 24 6 0.000181142 0.000598915 -0.000097432 25 6 0.000058170 0.000247199 0.000010242 26 6 0.000249462 0.000619552 -0.000261217 27 6 0.000216342 0.000576401 -0.000183436 28 6 0.000097128 0.000173105 -0.000018563 29 6 -0.000282907 -0.000698252 0.000155411 30 6 -0.000081358 -0.000725860 -0.000301603 31 6 -0.000504884 -0.000132750 0.001171115 32 1 0.000049364 0.000095600 -0.000108255 33 1 -0.000061248 0.000195774 -0.000163374 34 1 -0.000107695 0.000039084 0.000010031 35 1 -0.000012411 0.000104734 0.000024377 36 1 -0.000007001 0.000303272 0.000064147 37 1 -0.000002376 -0.000021692 -0.000028316 38 1 0.000034994 -0.000162153 -0.000125599 39 1 -0.000025986 0.000129970 0.000206751 40 1 -0.000063155 0.000011560 0.000169706 41 1 0.000098703 -0.000078077 -0.000305041 42 1 -0.000260043 0.000082984 -0.000190611 43 1 0.000444449 -0.000272650 0.000154185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282745 RMS 0.000602370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407933 RMS 0.000478239 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal 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= -2.96D-05 DEPred=-1.44D-04 R= 2.06D-01 Trust test= 2.06D-01 RLast= 1.18D-01 DXMaxT set to 3.33D-01 ITU= 0 1 0 Eigenvalues --- 0.00752 0.00996 0.01053 0.01103 0.01205 Eigenvalues --- 0.01430 0.01554 0.01574 0.01575 0.01641 Eigenvalues --- 0.01714 0.01783 0.01790 0.01842 0.01947 Eigenvalues --- 0.02040 0.02091 0.02095 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02190 0.02206 Eigenvalues --- 0.02211 0.02213 0.02314 0.02380 0.02442 Eigenvalues --- 0.02492 0.02512 0.02544 0.02567 0.02681 Eigenvalues --- 0.02771 0.03001 0.04494 0.05003 0.05297 Eigenvalues --- 0.06179 0.09156 0.09235 0.10999 0.12390 Eigenvalues --- 0.12902 0.15701 0.15875 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16170 0.17948 0.18552 0.20494 0.20924 Eigenvalues --- 0.22019 0.22619 0.22758 0.23036 0.23188 Eigenvalues --- 0.23486 0.23803 0.24110 0.24458 0.24554 Eigenvalues --- 0.24633 0.24940 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28933 0.30162 0.30392 0.31158 Eigenvalues --- 0.31457 0.32674 0.33468 0.34158 0.34567 Eigenvalues --- 0.34904 0.34983 0.35050 0.35224 0.35299 Eigenvalues --- 0.35392 0.35435 0.35450 0.35493 0.35627 Eigenvalues --- 0.35828 0.35936 0.35959 0.35975 0.38273 Eigenvalues --- 0.39973 0.41880 0.42499 0.45654 0.46095 Eigenvalues --- 0.46643 0.47130 0.47861 0.48381 0.48806 Eigenvalues --- 0.49501 0.50338 0.52109 0.53210 0.54171 Eigenvalues --- 0.55185 0.55929 0.57186 0.58651 0.61351 Eigenvalues --- 0.63999 0.64570 1.29530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.12603310D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72125 0.59709 -0.31834 Iteration 1 RMS(Cart)= 0.02107419 RMS(Int)= 0.00011207 Iteration 2 RMS(Cart)= 0.00023668 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29634 -0.00026 0.00004 -0.00033 -0.00030 3.29605 R2 3.23865 0.00015 -0.00028 0.00033 0.00005 3.23870 R3 2.53604 -0.00027 0.00071 -0.00044 0.00026 2.53630 R4 2.54831 0.00046 -0.00042 0.00036 -0.00007 2.54824 R5 1.84482 0.00190 -0.00105 0.00167 0.00062 1.84545 R6 2.60895 -0.00067 0.00026 -0.00085 -0.00060 2.60835 R7 2.56300 -0.00139 0.00068 -0.00130 -0.00062 2.56238 R8 2.50029 -0.00087 0.00157 -0.00184 -0.00028 2.50001 R9 2.55271 -0.00056 0.00091 -0.00166 -0.00075 2.55196 R10 2.49520 0.00065 -0.00035 0.00071 0.00035 2.49555 R11 2.53306 0.00071 -0.00093 0.00113 0.00020 2.53326 R12 2.74955 0.00092 0.00073 0.00006 0.00079 2.75034 R13 2.45823 -0.00026 0.00031 -0.00027 0.00004 2.45828 R14 2.60575 -0.00103 0.00098 -0.00170 -0.00072 2.60502 R15 2.18885 -0.00055 0.00022 -0.00029 -0.00007 2.18878 R16 2.04143 0.00000 0.00007 -0.00016 -0.00009 2.04134 R17 2.04124 0.00010 -0.00008 0.00011 0.00003 2.04127 R18 2.86533 0.00044 0.00078 -0.00071 0.00007 2.86540 R19 2.05448 -0.00006 -0.00069 0.00076 0.00007 2.05455 R20 2.06471 0.00052 -0.00054 0.00091 0.00037 2.06509 R21 2.93789 0.00023 0.00158 -0.00066 0.00092 2.93881 R22 2.78129 -0.00015 -0.00082 0.00047 -0.00035 2.78094 R23 2.80562 -0.00009 -0.00038 -0.00005 -0.00042 2.80520 R24 2.78630 -0.00027 0.00057 -0.00168 -0.00111 2.78519 R25 2.97446 0.00076 -0.00016 0.00112 0.00095 2.97541 R26 2.54349 -0.00004 0.00006 -0.00010 -0.00005 2.54344 R27 2.04655 -0.00002 0.00005 -0.00013 -0.00008 2.04647 R28 2.75292 -0.00047 -0.00041 -0.00013 -0.00054 2.75238 R29 2.53778 0.00026 0.00044 0.00020 0.00064 2.53841 R30 2.05617 0.00008 -0.00008 0.00011 0.00002 2.05619 R31 2.51325 0.00049 0.00047 0.00027 0.00075 2.51399 R32 2.79305 -0.00032 0.00004 -0.00029 -0.00025 2.79281 R33 2.05058 0.00024 -0.00025 0.00038 0.00014 2.05071 R34 2.58526 0.00011 -0.00004 0.00016 0.00012 2.58538 R35 2.04107 0.00000 -0.00000 -0.00005 -0.00006 2.04101 R36 2.78771 -0.00005 0.00011 -0.00008 0.00003 2.78774 R37 2.64917 -0.00043 0.00047 -0.00068 -0.00021 2.64896 R38 2.64857 -0.00081 0.00074 -0.00134 -0.00060 2.64797 R39 2.61804 0.00038 -0.00033 0.00066 0.00033 2.61837 R40 2.04888 0.00017 -0.00025 0.00031 0.00006 2.04893 R41 2.64702 -0.00057 0.00051 -0.00091 -0.00040 2.64662 R42 2.04830 0.00008 -0.00013 0.00013 0.00000 2.04831 R43 2.64446 -0.00028 0.00028 -0.00048 -0.00019 2.64426 R44 2.71605 0.00057 -0.00060 0.00102 0.00042 2.71647 R45 2.61986 0.00057 -0.00044 0.00090 0.00046 2.62032 R46 2.04869 0.00004 -0.00010 0.00005 -0.00005 2.04865 R47 2.04682 0.00021 -0.00027 0.00043 0.00016 2.04698 A1 1.55599 -0.00080 0.00134 -0.00228 -0.00093 1.55506 A2 1.87302 -0.00008 0.00200 -0.00260 -0.00061 1.87241 A3 1.79695 -0.00087 0.00267 -0.00485 -0.00217 1.79478 A4 1.79601 -0.00012 0.00253 -0.00327 -0.00073 1.79528 A5 1.91358 -0.00112 -0.00031 -0.00044 -0.00073 1.91285 A6 2.09462 0.00241 0.00167 0.00083 0.00250 2.09711 A7 2.27495 -0.00129 -0.00135 -0.00041 -0.00177 2.27319 A8 1.94964 -0.00008 0.00010 -0.00044 -0.00034 1.94930 A9 1.99629 0.00085 -0.00340 0.00525 0.00185 1.99814 A10 2.16152 -0.00058 0.00208 -0.00326 -0.00118 2.16034 A11 2.12537 -0.00027 0.00131 -0.00198 -0.00067 2.12470 A12 1.92191 0.00126 -0.00150 0.00329 0.00178 1.92370 A13 2.21966 -0.00081 0.00159 -0.00284 -0.00125 2.21841 A14 2.14161 -0.00045 -0.00007 -0.00045 -0.00053 2.14108 A15 1.92359 0.00238 0.00035 0.00259 0.00294 1.92652 A16 1.89170 -0.00148 -0.00089 -0.00330 -0.00419 1.88751 A17 1.90111 -0.00003 0.00129 0.00146 0.00273 1.90384 A18 1.96520 -0.00091 0.00031 -0.00323 -0.00292 1.96228 A19 1.87216 -0.00028 0.00016 0.00161 0.00176 1.87393 A20 1.90925 0.00036 -0.00117 0.00108 -0.00008 1.90917 A21 1.98147 0.00077 0.00115 0.00065 0.00182 1.98329 A22 2.00389 0.00040 -0.00304 0.00533 0.00231 2.00620 A23 2.00139 -0.00030 0.00014 -0.00150 -0.00134 2.00004 A24 2.12079 -0.00091 0.00413 -0.00677 -0.00264 2.11814 A25 2.10466 -0.00060 -0.00308 0.00169 -0.00140 2.10326 A26 2.03827 0.00016 -0.00077 0.00181 0.00103 2.03930 A27 2.14905 -0.00021 0.00283 -0.00535 -0.00252 2.14653 A28 1.94131 0.00008 -0.00078 0.00137 0.00059 1.94190 A29 2.07575 -0.00006 -0.00179 0.00168 -0.00012 2.07563 A30 2.10686 0.00013 0.00133 -0.00044 0.00089 2.10775 A31 2.10257 -0.00033 0.00076 -0.00165 -0.00089 2.10168 A32 2.08251 0.00027 -0.00078 0.00145 0.00067 2.08318 A33 2.09803 0.00006 0.00002 0.00019 0.00021 2.09825 A34 2.11211 -0.00024 0.00034 -0.00103 -0.00070 2.11141 A35 2.07512 -0.00002 0.00011 -0.00024 -0.00014 2.07498 A36 2.07965 0.00026 -0.00025 0.00096 0.00072 2.08037 A37 2.00296 0.00059 -0.00054 0.00200 0.00145 2.00441 A38 2.07119 -0.00021 0.00059 -0.00106 -0.00050 2.07069 A39 2.18784 -0.00037 0.00082 -0.00171 -0.00092 2.18692 A40 2.17298 -0.00113 0.00008 -0.00252 -0.00243 2.17055 A41 2.06576 -0.00049 0.00182 -0.00326 -0.00145 2.06432 A42 2.13618 -0.00015 -0.00192 0.00164 -0.00028 2.13590 A43 2.07056 0.00062 -0.00003 0.00148 0.00145 2.07202 A44 2.18261 0.00012 -0.00044 0.00029 -0.00014 2.18247 A45 2.03090 -0.00017 -0.00084 0.00126 0.00041 2.03132 A46 2.13284 0.00046 -0.00181 0.00200 0.00019 2.13302 A47 1.94089 -0.00050 0.00126 -0.00252 -0.00125 1.93964 A48 1.94768 0.00006 0.00089 -0.00063 0.00026 1.94794 A49 1.99076 0.00067 -0.00100 0.00189 0.00090 1.99166 A50 2.19291 -0.00029 -0.00006 -0.00025 -0.00031 2.19260 A51 2.09944 -0.00038 0.00108 -0.00168 -0.00059 2.09885 A52 1.93018 0.00051 -0.00108 0.00183 0.00076 1.93094 A53 2.10169 -0.00029 0.00039 -0.00112 -0.00073 2.10096 A54 2.25132 -0.00022 0.00068 -0.00071 -0.00003 2.25128 A55 1.99808 -0.00029 0.00071 -0.00110 -0.00038 1.99770 A56 2.07938 -0.00018 0.00047 -0.00065 -0.00017 2.07921 A57 2.20570 0.00047 -0.00118 0.00173 0.00055 2.20625 A58 2.11458 0.00040 -0.00101 0.00146 0.00045 2.11502 A59 2.08827 -0.00014 0.00044 -0.00057 -0.00013 2.08814 A60 2.08034 -0.00026 0.00057 -0.00089 -0.00031 2.08002 A61 2.10584 0.00022 -0.00036 0.00059 0.00022 2.10606 A62 2.10191 -0.00022 0.00059 -0.00080 -0.00021 2.10170 A63 2.07541 0.00001 -0.00022 0.00021 -0.00001 2.07540 A64 2.08601 0.00023 -0.00057 0.00075 0.00018 2.08619 A65 2.10133 0.00012 -0.00053 0.00073 0.00020 2.10153 A66 2.09584 -0.00036 0.00110 -0.00148 -0.00038 2.09546 A67 2.10242 -0.00058 0.00125 -0.00173 -0.00048 2.10194 A68 2.09002 0.00012 -0.00056 0.00066 0.00010 2.09012 A69 2.09073 0.00047 -0.00069 0.00107 0.00038 2.09112 A70 2.08563 0.00038 -0.00088 0.00120 0.00032 2.08595 A71 2.09532 -0.00037 0.00111 -0.00145 -0.00035 2.09498 A72 2.10223 -0.00001 -0.00023 0.00026 0.00003 2.10226 A73 2.10611 0.00001 -0.00001 0.00009 0.00008 2.10619 A74 2.07987 -0.00027 0.00093 -0.00124 -0.00031 2.07956 A75 2.09720 0.00025 -0.00092 0.00115 0.00024 2.09744 A76 3.13510 0.00060 0.00389 0.00612 0.01001 3.14511 A77 3.14154 -0.00000 -0.00001 -0.00001 -0.00002 3.14152 D1 0.01251 -0.00015 -0.00534 0.00486 -0.00048 0.01204 D2 3.14079 -0.00011 -0.00292 0.00221 -0.00071 3.14008 D3 -0.01401 0.00015 0.00511 -0.00456 0.00055 -0.01346 D4 3.12690 0.00003 0.00266 -0.00275 -0.00009 3.12682 D5 -0.87704 -0.00002 -0.00120 0.00008 -0.00113 -0.87817 D6 1.67180 0.00003 0.00364 -0.00356 0.00009 1.67189 D7 2.88987 0.00039 0.00244 -0.00175 0.00068 2.89054 D8 -0.00632 -0.00007 0.00013 -0.00094 -0.00082 -0.00714 D9 3.13449 0.00000 0.00134 -0.00179 -0.00045 3.13404 D10 0.00567 0.00002 -0.00264 0.00372 0.00108 0.00675 D11 -3.13676 0.00012 -0.00221 0.00292 0.00070 -3.13605 D12 -0.00046 -0.00007 -0.00389 0.00438 0.00048 0.00003 D13 3.13368 -0.00007 -0.00185 0.00158 -0.00027 3.13341 D14 0.00428 0.00009 0.00233 -0.00211 0.00022 0.00450 D15 -3.13655 0.00002 0.00115 -0.00128 -0.00014 -3.13669 D16 -0.00348 0.00003 0.00429 -0.00534 -0.00104 -0.00452 D17 3.13890 -0.00006 0.00390 -0.00458 -0.00068 3.13822 D18 -3.13660 0.00001 0.00196 -0.00216 -0.00021 -3.13681 D19 0.00577 -0.00008 0.00157 -0.00141 0.00015 0.00593 D20 -0.84330 -0.00058 -0.00143 -0.00029 -0.00172 -0.84503 D21 -3.00113 0.00001 -0.00145 0.00425 0.00280 -2.99834 D22 1.20619 0.00044 -0.00026 0.00402 0.00376 1.20995 D23 2.28908 -0.00058 0.00110 -0.00375 -0.00265 2.28643 D24 0.13125 0.00001 0.00108 0.00079 0.00187 0.13312 D25 -1.94461 0.00044 0.00228 0.00056 0.00284 -1.94177 D26 -0.00725 0.00011 0.00397 -0.00371 0.00026 -0.00699 D27 -3.13631 0.00007 0.00170 -0.00122 0.00048 -3.13584 D28 -0.00401 0.00001 0.00013 0.00005 0.00018 -0.00383 D29 -3.13802 -0.00002 -0.00183 0.00213 0.00029 -3.13774 D30 1.16778 0.00144 0.02010 0.00586 0.02595 1.19373 D31 -1.33682 0.00083 0.01765 0.00496 0.02263 -1.31419 D32 -2.63989 0.00116 0.01764 0.00652 0.02416 -2.61574 D33 -3.00089 0.00060 0.01941 0.00127 0.02069 -2.98020 D34 0.77770 -0.00001 0.01697 0.00038 0.01737 0.79506 D35 -0.52537 0.00032 0.01696 0.00194 0.01889 -0.50648 D36 -0.89956 0.00031 0.01826 0.00174 0.01999 -0.87957 D37 2.87903 -0.00029 0.01582 0.00084 0.01667 2.89569 D38 1.57596 0.00004 0.01580 0.00240 0.01819 1.59415 D39 -0.03712 -0.00020 0.00330 -0.00488 -0.00158 -0.03870 D40 -2.55862 -0.00027 0.00136 -0.00160 -0.00024 -2.55886 D41 2.45998 0.00053 0.00720 -0.00561 0.00159 2.46156 D42 -0.06152 0.00046 0.00526 -0.00233 0.00293 -0.05859 D43 0.07994 -0.00017 0.00200 -0.00492 -0.00293 0.07701 D44 2.66571 -0.00014 0.00145 -0.00316 -0.00171 2.66399 D45 -2.38853 -0.00027 0.00413 -0.00637 -0.00223 -2.39076 D46 0.19725 -0.00024 0.00358 -0.00460 -0.00102 0.19623 D47 -2.89886 0.00004 -0.00317 0.00559 0.00242 -2.89644 D48 0.25512 0.00006 -0.00294 0.00578 0.00285 0.25797 D49 -0.30654 0.00000 -0.00019 0.00031 0.00013 -0.30641 D50 2.84744 0.00002 0.00005 0.00051 0.00055 2.84799 D51 2.26300 0.00028 -0.00169 0.00432 0.00263 2.26563 D52 -0.86621 0.00030 -0.00145 0.00452 0.00306 -0.86315 D53 0.10568 0.00032 0.00321 -0.00227 0.00093 0.10661 D54 3.09456 0.00017 0.00208 -0.00312 -0.00104 3.09352 D55 -2.44571 0.00022 0.00145 0.00056 0.00199 -2.44371 D56 0.54317 0.00006 0.00032 -0.00030 0.00003 0.54320 D57 1.27957 0.00000 0.00416 -0.00434 -0.00019 1.27938 D58 -2.01473 -0.00015 0.00304 -0.00520 -0.00215 -2.01689 D59 -0.19155 0.00015 -0.00062 0.00193 0.00131 -0.19024 D60 -2.55307 0.00015 -0.00158 0.00385 0.00227 -2.55080 D61 2.32274 0.00044 -0.00311 0.00702 0.00392 2.32666 D62 -0.03878 0.00044 -0.00407 0.00894 0.00487 -0.03390 D63 3.13291 0.00016 -0.00191 0.00375 0.00183 3.13474 D64 -0.20386 0.00017 -0.00079 0.00191 0.00112 -0.20274 D65 -0.02119 0.00014 -0.00215 0.00356 0.00141 -0.01978 D66 2.92523 0.00015 -0.00103 0.00173 0.00069 2.92593 D67 -2.81624 -0.00004 0.00260 -0.00505 -0.00246 -2.81870 D68 0.53323 -0.00002 -0.00136 -0.00114 -0.00250 0.53073 D69 0.51636 -0.00002 0.00147 -0.00317 -0.00169 0.51466 D70 -2.41736 0.00000 -0.00248 0.00075 -0.00173 -2.41909 D71 -0.28136 0.00004 -0.00131 0.00305 0.00172 -0.27964 D72 2.63634 0.00005 0.00289 -0.00104 0.00186 2.63820 D73 2.72350 -0.00020 -0.00048 -0.00240 -0.00290 2.72060 D74 -0.25889 -0.00001 0.00031 -0.00106 -0.00075 -0.25963 D75 -0.14659 -0.00008 -0.00325 0.00636 0.00311 -0.14348 D76 2.98092 -0.00003 -0.00070 0.00357 0.00287 2.98379 D77 1.16951 0.00017 -0.00338 0.00682 0.00344 1.17295 D78 -1.98616 0.00022 -0.00083 0.00403 0.00320 -1.98296 D79 -2.75480 -0.00004 -0.00227 0.00417 0.00190 -2.75290 D80 0.37272 0.00000 0.00028 0.00138 0.00166 0.37438 D81 0.01335 -0.00012 -0.00414 0.00361 -0.00053 0.01282 D82 -3.13647 -0.00009 -0.00200 0.00134 -0.00065 -3.13712 D83 -3.12749 0.00001 -0.00143 0.00160 0.00017 -3.12732 D84 0.00588 0.00003 0.00071 -0.00066 0.00005 0.00593 D85 -3.01597 0.00002 0.00106 -0.00116 -0.00011 -3.01608 D86 0.12656 0.00000 0.00093 -0.00120 -0.00027 0.12629 D87 0.13419 -0.00001 -0.00117 0.00120 0.00002 0.13421 D88 -3.00646 -0.00002 -0.00130 0.00116 -0.00014 -3.00660 D89 -3.13325 -0.00001 0.00003 -0.00015 -0.00013 -3.13338 D90 0.01674 0.00000 -0.00030 0.00037 0.00007 0.01681 D91 0.00740 -0.00000 0.00015 -0.00012 0.00004 0.00744 D92 -3.12579 0.00002 -0.00018 0.00041 0.00023 -3.12556 D93 3.13495 0.00001 0.00012 -0.00003 0.00009 3.13504 D94 -0.00522 0.00001 0.00008 0.00003 0.00011 -0.00511 D95 -0.00572 -0.00000 -0.00000 -0.00007 -0.00007 -0.00579 D96 3.13730 -0.00000 -0.00004 -0.00001 -0.00005 3.13724 D97 -0.00385 -0.00000 -0.00011 0.00008 -0.00003 -0.00388 D98 -3.14136 0.00001 -0.00026 0.00037 0.00011 -3.14124 D99 3.12947 -0.00002 0.00023 -0.00045 -0.00022 3.12925 D100 -0.00804 -0.00001 0.00008 -0.00016 -0.00008 -0.00812 D101 -0.00147 0.00000 -0.00009 0.00015 0.00005 -0.00141 D102 -3.14032 0.00000 0.00004 -0.00006 -0.00002 -3.14033 D103 3.13606 -0.00001 0.00005 -0.00014 -0.00009 3.13597 D104 -0.00279 -0.00001 0.00019 -0.00035 -0.00016 -0.00295 D105 0.00313 -0.00001 0.00024 -0.00033 -0.00009 0.00304 D106 -3.13997 -0.00000 0.00010 -0.00009 0.00001 -3.13996 D107 -3.14121 -0.00000 0.00010 -0.00012 -0.00002 -3.14123 D108 -0.00112 0.00000 -0.00003 0.00012 0.00008 -0.00104 D109 0.00051 0.00000 -0.00019 0.00029 0.00010 0.00061 D110 3.14067 0.00001 -0.00015 0.00023 0.00008 3.14075 D111 -3.13957 -0.00000 -0.00005 0.00005 -0.00000 -3.13957 D112 0.00059 0.00000 -0.00001 -0.00001 -0.00003 0.00056 Item Value Threshold Converged? Maximum Force 0.002408 0.000002 NO RMS Force 0.000478 0.000001 NO Maximum Displacement 0.140328 0.000006 NO RMS Displacement 0.021076 0.000004 NO Predicted change in Energy=-1.030015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585275 5.336006 7.268414 2 9 0 -1.132160 7.951216 3.834255 3 9 0 3.866050 9.610126 3.810196 4 8 0 3.100167 5.637062 4.902097 5 1 0 3.270806 5.384295 3.974371 6 7 0 5.302647 7.409313 0.962109 7 7 0 4.405755 6.012454 2.482382 8 7 0 4.969777 7.075377 3.095379 9 7 0 2.040497 7.555775 8.474156 10 7 0 -0.337975 9.375075 15.478017 11 6 0 4.627494 6.258548 1.204016 12 6 0 5.495490 7.897672 2.176404 13 6 0 4.929453 7.189221 4.545774 14 6 0 3.523153 6.941886 5.056002 15 6 0 2.407552 8.015009 4.906570 16 6 0 1.047220 7.525343 4.569963 17 6 0 0.099078 8.382888 4.149041 18 6 0 0.333419 9.815478 4.267979 19 6 0 1.623050 10.184301 4.195890 20 6 0 2.651129 9.351528 4.335040 21 6 0 3.047490 7.599148 6.283760 22 6 0 2.263782 6.940752 7.349817 23 6 0 0.957700 5.550502 8.848731 24 6 0 1.301136 6.779875 9.341127 25 6 0 0.948605 7.321655 10.667188 26 6 0 0.329717 6.521001 11.637180 27 6 0 -0.005555 7.043508 12.875896 28 6 0 0.282297 8.384291 13.160373 29 6 0 0.905486 9.193740 12.204117 30 6 0 1.234513 8.660194 10.967281 31 6 0 -0.062010 8.930968 14.444500 32 1 0 4.290187 5.585853 0.429028 33 1 0 5.997671 8.817991 2.436498 34 1 0 0.820406 6.471903 4.677643 35 1 0 -0.485295 10.452381 4.596614 36 1 0 3.673412 8.392290 6.679724 37 1 0 0.378259 4.768560 9.317063 38 1 0 0.112786 5.478720 11.431776 39 1 0 -0.483717 6.420502 13.622957 40 1 0 1.126682 10.230333 12.431745 41 1 0 1.716453 9.277396 10.218849 42 1 0 5.302711 8.173211 4.818703 43 1 0 5.574406 6.422656 4.982373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.100708 0.000000 3 F 5.952253 5.266372 0.000000 4 O 2.825772 4.940465 4.190950 0.000000 5 H 3.700549 5.098512 4.270705 0.976567 0.000000 6 N 7.608347 7.067505 3.875434 4.849258 4.159664 7 N 5.596319 6.021202 3.872676 2.774978 1.977050 8 N 5.647521 6.208597 2.855544 2.971266 2.553212 9 N 2.566791 5.634785 5.413459 4.190939 5.145585 10 N 9.349361 11.757351 12.404319 11.732163 12.699744 11 C 6.847124 6.554152 4.313357 4.049047 3.206211 12 C 6.912342 6.832063 2.873473 4.275200 3.807751 13 C 4.693687 6.150614 2.744573 2.425376 2.517016 14 C 3.350969 4.917658 2.964644 1.380279 1.913032 15 C 3.664901 3.699121 2.423562 2.476766 2.921448 16 C 3.516296 2.339302 3.587390 2.809006 3.143748 17 C 4.606817 1.342154 3.976306 4.136809 4.368286 18 C 5.534928 2.410708 3.568083 5.051353 5.324456 19 C 5.740017 3.564917 2.347230 4.833011 5.079787 20 C 5.085778 4.065088 1.348469 3.784237 4.031503 21 C 2.868698 4.857314 3.291291 2.400323 3.207604 22 C 1.744193 4.991256 4.713993 2.896632 3.851011 23 C 1.713844 5.939353 7.094074 4.491501 5.397913 24 C 2.541974 6.133401 6.721630 4.924177 5.884667 25 C 3.987458 7.170418 7.795314 6.379917 7.344370 26 C 4.697527 8.066488 9.127433 7.336081 8.286177 27 C 6.073727 9.156660 10.186451 8.672085 9.629365 28 C 6.760545 9.442706 10.088199 9.148048 10.115028 29 C 6.301221 8.703473 8.910456 8.413446 9.372050 30 C 4.985467 7.548764 7.684480 7.028972 7.986162 31 C 8.193504 10.708988 11.356907 10.578593 11.546001 32 H 7.359087 6.825860 5.273230 4.628943 3.694485 33 H 7.412211 7.317071 2.656752 4.959135 4.646624 34 H 2.930424 2.590788 4.458347 2.438166 2.771632 35 H 6.132134 2.693595 4.501339 6.011336 6.338847 36 H 3.748033 5.602211 3.123207 3.328641 4.065595 37 H 2.444555 6.517043 8.119793 5.258803 6.106580 38 H 4.418391 8.086127 9.446904 7.182355 8.099067 39 H 6.770308 9.928859 11.197520 9.461046 10.405064 40 H 7.129146 9.176794 9.067519 9.038162 9.980406 41 H 4.925122 7.115925 6.767741 6.590489 7.521020 42 H 5.279218 6.513523 2.268437 3.360090 3.552406 43 H 4.724400 6.973715 3.801637 2.597202 2.720447 6 7 8 9 10 6 N 0.000000 7 N 2.250969 0.000000 8 N 2.184755 1.350441 0.000000 9 N 8.191089 6.624021 6.143510 0.000000 10 N 15.696893 14.237160 13.667135 7.617155 0.000000 11 C 1.355954 1.320587 2.088449 7.824979 15.430999 12 C 1.322950 2.198907 1.340544 7.191353 14.599484 13 C 3.609761 2.432412 1.455416 4.890053 12.330356 14 C 4.488323 2.875126 2.440201 3.776098 11.377483 15 C 4.930235 3.725551 3.275411 3.615701 11.006507 16 C 5.580209 4.233980 4.214655 4.028679 11.150154 17 C 6.179119 5.190778 5.152038 4.812468 11.380736 18 C 6.435187 5.851092 5.511711 5.070730 11.238758 19 C 5.630039 5.299422 4.698630 5.038549 11.479846 20 C 4.709503 4.202437 3.477607 4.553008 11.536951 21 C 5.782884 4.337391 3.759695 2.411172 9.957391 22 C 7.089221 5.398306 5.043885 1.300865 8.874836 23 C 9.194159 7.254853 7.177957 2.309518 7.762317 24 C 9.306784 7.567693 7.249526 1.378518 6.861718 25 C 10.637383 8.980921 8.576874 2.460981 5.386641 26 C 11.810007 10.034094 9.736522 3.741957 4.831520 27 C 13.047956 11.337895 10.973307 4.880989 3.509664 28 C 13.226948 11.689654 11.179885 5.073296 2.595740 29 C 12.202539 10.811318 10.196815 4.228922 3.506779 30 C 10.872805 9.437204 8.856111 2.843417 4.830167 31 C 14.590060 13.098508 12.552476 6.477398 1.158251 32 H 2.152732 2.100382 3.128889 8.582877 16.194140 33 H 2.154357 3.226041 2.127767 7.328420 14.509720 34 H 5.896984 4.229066 4.481632 4.132423 11.243591 35 H 7.481321 6.935799 6.589057 5.459422 10.935594 36 H 6.025925 4.880331 4.032661 2.566352 9.719417 37 H 10.051290 8.029998 8.069250 3.352923 7.725951 38 H 11.843808 9.940126 9.779325 4.096064 5.635320 39 H 13.955530 12.173161 11.874315 5.845566 3.491703 40 H 12.527944 11.293035 10.577848 4.863211 3.486612 41 H 10.101375 8.817319 8.134915 2.472435 5.647040 42 H 3.931522 3.306327 2.070249 4.938178 12.119521 43 H 4.148478 2.789976 2.086233 5.095588 12.402885 11 12 13 14 15 11 C 0.000000 12 C 2.094203 0.000000 13 C 3.482051 2.536970 0.000000 14 C 4.065011 3.618801 1.516306 0.000000 15 C 4.660709 4.123462 2.678074 1.555149 0.000000 16 C 5.074715 5.065062 3.896831 2.589769 1.484446 17 C 5.804528 5.766107 4.991468 3.824050 2.457283 18 C 6.362288 5.890640 5.300748 4.364965 2.819844 19 C 5.778368 4.929787 4.474956 3.855314 2.413781 20 C 4.824506 3.855360 3.148133 2.662064 1.473858 21 C 5.486112 4.790845 2.594306 1.471612 1.574519 22 C 6.619925 6.174450 3.876879 2.616793 2.672854 23 C 8.509429 8.403612 6.080761 4.785634 4.869959 24 C 8.806192 8.377072 6.027242 4.829690 4.734449 25 C 10.208626 9.648801 7.303177 6.185300 5.982807 26 C 11.286748 10.866771 8.478922 7.327147 7.200734 27 C 12.582293 12.061104 9.683308 8.579794 8.383141 28 C 12.897829 12.168063 9.860809 8.846723 8.531022 29 C 11.977935 11.104186 8.880350 7.938424 7.543195 30 C 10.611389 9.798821 7.553284 6.567624 6.206811 31 C 14.298381 13.507764 11.221994 10.244693 9.894939 32 H 1.080231 3.138564 4.463972 4.882218 5.430792 33 H 3.153910 1.080195 2.871068 4.062611 4.431139 34 H 5.158054 5.490485 4.173272 2.769275 2.225448 35 H 7.432266 6.939290 6.322206 5.348109 3.795447 36 H 5.953697 4.883083 2.752954 2.182367 2.211066 37 H 9.278879 9.325578 7.024113 5.724539 5.840369 38 H 11.207042 10.976645 8.575728 7.377124 7.367294 39 H 13.430592 12.998327 10.596630 9.472041 9.320798 40 H 12.413406 11.388582 9.268115 8.423689 7.948367 41 H 9.942576 8.992535 6.845993 5.947585 5.503775 42 H 4.145820 2.663612 1.087221 2.176993 2.900809 43 H 3.898661 3.171019 1.092796 2.117228 3.545461 16 17 18 19 20 16 C 0.000000 17 C 1.345931 0.000000 18 C 2.417731 1.456495 0.000000 19 C 2.746191 2.360037 1.343270 0.000000 20 C 2.441856 2.736023 2.364641 1.330347 0.000000 21 C 2.635076 3.723494 4.042483 3.615418 2.650555 22 C 3.090203 4.124399 4.635523 4.569289 3.879530 23 C 4.713372 5.553983 6.289916 6.600282 6.139129 24 C 4.835722 5.565281 5.990676 6.177962 5.787641 25 C 6.101424 6.658390 6.895469 7.108257 6.864041 26 C 7.174195 7.719588 8.072095 8.394360 8.168359 27 C 8.386240 8.829659 9.049583 9.373336 9.237485 28 C 8.667066 9.013194 9.006974 9.241190 9.188765 29 C 7.815622 8.135848 7.980984 8.101099 8.061918 30 C 6.499896 6.917695 6.857646 6.951662 6.816991 31 C 10.035570 10.311296 10.222539 10.461562 10.475646 32 H 5.605872 6.263170 6.948618 6.515259 5.667782 33 H 5.543426 6.157558 6.035980 4.909133 3.884388 34 H 1.082948 2.109880 3.403597 3.828606 3.429455 35 H 3.304068 2.196501 1.088090 2.162767 3.334285 36 H 3.478444 4.379533 4.358616 3.685745 2.731801 37 H 5.530129 6.312667 7.139093 7.556863 7.140734 38 H 7.221241 7.840447 8.377120 8.762502 8.473812 39 H 9.247764 9.692558 9.985449 10.366978 10.231498 40 H 8.314499 8.548228 8.212700 8.250927 8.285702 41 H 5.952098 6.344968 6.133121 6.091571 5.958047 42 H 4.311706 5.250734 5.262528 4.239374 2.941640 43 H 4.677757 5.875046 6.284070 5.511964 4.188421 21 22 23 24 25 21 C 0.000000 22 C 1.477890 0.000000 23 C 3.891433 2.425983 0.000000 24 C 3.615031 2.217631 1.368122 0.000000 25 C 4.867931 3.588834 2.538474 1.475209 0.000000 26 C 6.099819 4.722106 3.018555 2.506498 1.401768 27 C 7.286019 5.974781 4.401702 3.777769 2.422019 28 C 7.453223 6.306556 5.203535 4.266008 2.790902 29 C 6.494730 5.521336 4.953233 3.765633 2.422542 30 C 5.133037 4.135447 3.772938 2.486848 1.401244 31 C 8.834048 7.726888 6.616644 5.703489 4.228394 32 H 6.314708 7.337532 9.055281 9.475527 10.908671 33 H 4.999058 6.450322 8.786042 8.595654 9.771200 34 H 2.968198 3.073055 4.273852 4.698301 6.050882 35 H 4.844375 5.241096 6.647643 6.260115 6.979211 36 H 1.085191 2.131442 4.489482 3.912882 4.946787 37 H 4.933351 3.484778 1.080056 2.213068 2.943879 38 H 6.293709 4.840115 2.718668 2.734226 2.163238 39 H 8.229364 6.868166 5.062391 4.652839 3.405906 40 H 6.957754 6.159572 5.896384 4.635516 3.406725 41 H 4.480301 3.740430 4.042606 2.679644 2.148376 42 H 2.749902 4.142532 6.480652 6.197282 7.340855 43 H 3.076207 4.102857 6.084681 6.114505 7.383992 26 27 28 29 30 26 C 0.000000 27 C 1.385582 0.000000 28 C 2.407118 1.400530 0.000000 29 C 2.792214 2.429975 1.399284 0.000000 30 C 2.417347 2.791819 2.406759 1.386612 0.000000 31 C 3.720543 2.454834 1.437493 2.454468 3.720933 32 H 11.924030 13.247742 13.637506 12.772069 11.394889 33 H 11.047824 12.172450 12.159568 11.021702 9.771737 34 H 6.976987 8.259558 8.712261 8.003964 6.672305 35 H 8.104910 8.966441 8.843311 7.835339 6.837768 36 H 6.265652 7.331205 7.314270 6.230783 4.939955 37 H 2.907979 4.241225 5.277665 5.309921 4.312911 38 H 1.084250 2.132615 3.385132 3.876371 3.405260 39 H 2.148275 1.083917 2.158062 3.410841 3.875712 40 H 3.876291 3.411023 2.156793 1.084097 2.149795 41 H 3.395940 3.874979 3.392197 2.146148 1.083215 42 H 8.599540 9.714539 9.738201 8.655715 7.388667 43 H 8.473658 9.686543 9.936503 9.035004 7.724012 31 32 33 34 35 31 C 0.000000 32 H 15.052072 0.000000 33 H 13.450822 4.170389 0.000000 34 H 10.110250 5.556545 6.109905 0.000000 35 H 9.973701 7.991064 7.026107 4.189943 0.000000 36 H 8.633383 6.879513 4.856786 3.979430 5.087058 37 H 6.618918 9.745169 9.763087 4.961965 7.438695 38 H 4.585310 11.769563 11.256004 6.863342 8.474340 39 H 2.674923 14.055837 13.148886 9.040023 9.885894 40 H 2.674420 13.253081 11.208310 8.622395 8.002314 41 H 4.597724 10.774609 8.894092 6.275242 6.151244 42 H 11.045831 5.195081 2.563906 4.796395 6.224544 43 H 11.295691 4.804415 3.521117 4.764011 7.287487 36 37 38 39 40 36 H 0.000000 37 H 5.562824 0.000000 38 H 6.614299 2.246511 0.000000 39 H 8.329355 4.691762 2.458463 0.000000 40 H 6.553623 6.331851 4.960417 4.304321 0.000000 41 H 4.139869 4.788901 4.298008 4.958885 2.480489 42 H 2.483145 7.488465 8.827702 10.680338 8.923529 43 H 3.220906 6.966025 8.503828 10.552750 9.474903 41 42 43 41 H 0.000000 42 H 6.575869 0.000000 43 H 7.103099 1.779058 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263358 0.0636437 0.0617330 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9686799363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.014162 -0.013903 0.009477 Rot= 1.000000 0.000326 -0.000059 -0.000532 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1220 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2104 373. Error on total polarization charges = 0.01011 SCF Done: E(RM062X) = -1754.22381145 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000062321 -0.000033097 -0.000401594 2 9 0.000304514 0.000120182 0.000188386 3 9 0.000135090 0.000557176 -0.000122027 4 8 0.000427302 0.000376130 0.001079488 5 1 0.000059474 -0.000165207 -0.001061441 6 7 -0.000132686 -0.000048833 0.000456156 7 7 -0.000008658 -0.000103619 0.000251192 8 7 -0.000299042 -0.000215642 0.000659527 9 7 -0.000333690 -0.000265572 -0.000023780 10 7 0.000067849 -0.000306399 -0.000393389 11 6 0.000315623 0.000802548 0.000013475 12 6 0.000284055 -0.000765960 -0.000869793 13 6 -0.000123240 -0.000141373 -0.000220982 14 6 -0.000324105 -0.000612715 -0.000018486 15 6 -0.000439685 0.000818291 -0.000547053 16 6 0.000164963 -0.000354856 0.000056372 17 6 -0.000285731 0.000452498 -0.000076079 18 6 0.000229532 -0.001161887 -0.000219315 19 6 0.000165126 0.001188198 -0.000030145 20 6 -0.000703087 -0.000644005 0.000436493 21 6 0.000289851 -0.000322064 0.000286646 22 6 -0.000118099 -0.000243698 0.000446541 23 6 0.000444513 0.000239553 -0.000124985 24 6 0.000058717 0.000376001 -0.000037600 25 6 0.000021790 0.000073616 0.000028348 26 6 0.000161482 0.000480930 -0.000122102 27 6 0.000225764 0.000372865 -0.000329354 28 6 -0.000088924 -0.000167307 0.000161730 29 6 -0.000186022 -0.000552304 0.000044697 30 6 -0.000067172 -0.000415073 -0.000130351 31 6 -0.000121250 0.000567153 0.000716569 32 1 0.000008455 0.000015362 -0.000119085 33 1 -0.000077141 0.000188588 -0.000145140 34 1 -0.000112201 -0.000015449 0.000079412 35 1 -0.000046859 0.000092618 -0.000026610 36 1 -0.000005381 0.000178102 0.000103558 37 1 -0.000023497 -0.000021736 0.000034545 38 1 0.000021961 -0.000154794 -0.000118805 39 1 -0.000029447 0.000086898 0.000167026 40 1 -0.000046491 0.000038461 0.000143888 41 1 0.000071151 -0.000062557 -0.000223723 42 1 -0.000090526 0.000010659 0.000036423 43 1 0.000268040 -0.000261683 -0.000028630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188198 RMS 0.000356416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061044 RMS 0.000229343 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.36D-05 DEPred=-1.03D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 5.6008D-01 1.9792D-01 Trust test= 9.08D-01 RLast= 6.60D-02 DXMaxT set to 3.33D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00681 0.01004 0.01048 0.01103 0.01195 Eigenvalues --- 0.01435 0.01556 0.01574 0.01624 0.01643 Eigenvalues --- 0.01724 0.01781 0.01789 0.01861 0.01951 Eigenvalues --- 0.02043 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02239 0.02316 0.02380 0.02459 Eigenvalues --- 0.02502 0.02540 0.02567 0.02600 0.02719 Eigenvalues --- 0.02816 0.02990 0.04599 0.05203 0.05462 Eigenvalues --- 0.06559 0.09177 0.09288 0.11592 0.12715 Eigenvalues --- 0.13830 0.15711 0.15895 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16031 Eigenvalues --- 0.16185 0.17956 0.18380 0.20658 0.20740 Eigenvalues --- 0.22015 0.22590 0.22999 0.23166 0.23301 Eigenvalues --- 0.23477 0.23806 0.24200 0.24516 0.24545 Eigenvalues --- 0.24679 0.24989 0.24998 0.24999 0.25000 Eigenvalues --- 0.25811 0.29242 0.30358 0.30426 0.31286 Eigenvalues --- 0.32659 0.33326 0.33446 0.34390 0.34860 Eigenvalues --- 0.34983 0.35064 0.35137 0.35227 0.35281 Eigenvalues --- 0.35382 0.35433 0.35469 0.35554 0.35600 Eigenvalues --- 0.35893 0.35916 0.35941 0.37838 0.39831 Eigenvalues --- 0.41736 0.42043 0.42505 0.45719 0.45915 Eigenvalues --- 0.46669 0.47682 0.47895 0.48250 0.48766 Eigenvalues --- 0.49480 0.51321 0.52023 0.52953 0.54382 Eigenvalues --- 0.55158 0.55362 0.57485 0.58661 0.60246 Eigenvalues --- 0.62340 0.64645 1.29720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.47444187D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38480 -0.03199 -0.06639 -0.28643 Iteration 1 RMS(Cart)= 0.01103888 RMS(Int)= 0.00004290 Iteration 2 RMS(Cart)= 0.00006215 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29605 -0.00017 -0.00022 -0.00049 -0.00071 3.29534 R2 3.23870 0.00014 -0.00073 0.00080 0.00007 3.23876 R3 2.53630 -0.00036 0.00242 -0.00160 0.00082 2.53712 R4 2.54824 0.00028 -0.00174 0.00123 -0.00051 2.54773 R5 1.84545 0.00106 -0.00311 0.00360 0.00049 1.84594 R6 2.60835 -0.00035 -0.00041 -0.00075 -0.00116 2.60719 R7 2.56238 -0.00058 0.00150 -0.00205 -0.00055 2.56183 R8 2.50001 -0.00071 0.00265 -0.00262 0.00003 2.50005 R9 2.55196 -0.00016 -0.00069 -0.00042 -0.00111 2.55085 R10 2.49555 0.00026 -0.00032 0.00074 0.00041 2.49596 R11 2.53326 0.00040 -0.00192 0.00174 -0.00017 2.53309 R12 2.75034 -0.00023 0.00125 -0.00083 0.00042 2.75076 R13 2.45828 -0.00028 0.00102 -0.00086 0.00016 2.45844 R14 2.60502 -0.00064 0.00090 -0.00206 -0.00116 2.60386 R15 2.18878 -0.00048 0.00049 -0.00060 -0.00011 2.18866 R16 2.04134 0.00007 -0.00023 0.00021 -0.00002 2.04133 R17 2.04127 0.00009 -0.00029 0.00036 0.00007 2.04134 R18 2.86540 0.00003 -0.00030 0.00009 -0.00021 2.86519 R19 2.05455 -0.00001 -0.00046 0.00035 -0.00011 2.05444 R20 2.06509 0.00033 -0.00095 0.00151 0.00056 2.06564 R21 2.93881 0.00091 0.00288 0.00183 0.00471 2.94352 R22 2.78094 0.00019 -0.00152 0.00054 -0.00098 2.77996 R23 2.80520 -0.00008 -0.00160 0.00043 -0.00118 2.80402 R24 2.78519 0.00036 -0.00256 0.00137 -0.00119 2.78400 R25 2.97541 0.00013 0.00149 0.00071 0.00220 2.97762 R26 2.54344 -0.00002 0.00001 -0.00007 -0.00007 2.54337 R27 2.04647 0.00005 -0.00017 0.00014 -0.00004 2.04644 R28 2.75238 -0.00049 -0.00136 -0.00069 -0.00206 2.75032 R29 2.53841 0.00006 0.00242 -0.00079 0.00164 2.54005 R30 2.05619 0.00008 -0.00025 0.00033 0.00008 2.05627 R31 2.51399 0.00020 0.00256 -0.00059 0.00197 2.51596 R32 2.79281 -0.00013 0.00013 -0.00050 -0.00037 2.79243 R33 2.05071 0.00016 -0.00056 0.00075 0.00019 2.05090 R34 2.58538 0.00001 0.00019 -0.00000 0.00018 2.58556 R35 2.04101 0.00004 -0.00023 0.00017 -0.00006 2.04095 R36 2.78774 -0.00006 0.00040 -0.00033 0.00007 2.78781 R37 2.64896 -0.00035 0.00087 -0.00121 -0.00034 2.64862 R38 2.64797 -0.00052 0.00065 -0.00167 -0.00102 2.64695 R39 2.61837 0.00021 -0.00005 0.00060 0.00055 2.61892 R40 2.04893 0.00016 -0.00065 0.00075 0.00010 2.04904 R41 2.64662 -0.00034 0.00053 -0.00114 -0.00061 2.64601 R42 2.04831 0.00008 -0.00040 0.00038 -0.00002 2.04829 R43 2.64426 -0.00022 0.00029 -0.00067 -0.00038 2.64388 R44 2.71647 0.00040 -0.00077 0.00150 0.00073 2.71720 R45 2.62032 0.00031 -0.00015 0.00093 0.00077 2.62109 R46 2.04865 0.00006 -0.00041 0.00032 -0.00009 2.04855 R47 2.04698 0.00015 -0.00041 0.00067 0.00025 2.04723 A1 1.55506 -0.00044 0.00140 -0.00257 -0.00118 1.55388 A2 1.87241 -0.00011 0.00085 -0.00166 -0.00081 1.87160 A3 1.79478 -0.00005 0.00025 -0.00234 -0.00208 1.79269 A4 1.79528 -0.00020 0.00066 -0.00159 -0.00094 1.79435 A5 1.91285 -0.00026 0.00143 -0.00158 -0.00015 1.91270 A6 2.09711 0.00001 0.00113 0.00032 0.00145 2.09856 A7 2.27319 0.00025 -0.00256 0.00127 -0.00130 2.27189 A8 1.94930 0.00007 -0.00042 0.00003 -0.00040 1.94890 A9 1.99814 0.00026 -0.00117 0.00296 0.00179 1.99993 A10 2.16034 -0.00022 0.00117 -0.00243 -0.00126 2.15908 A11 2.12470 -0.00004 -0.00000 -0.00053 -0.00053 2.12417 A12 1.92370 0.00025 -0.00116 0.00255 0.00137 1.92507 A13 2.21841 -0.00029 0.00157 -0.00289 -0.00134 2.21707 A14 2.14108 0.00004 -0.00038 0.00036 -0.00003 2.14104 A15 1.92652 0.00006 -0.00076 0.00187 0.00111 1.92763 A16 1.88751 0.00010 0.00030 -0.00062 -0.00032 1.88720 A17 1.90384 -0.00020 0.00116 -0.00167 -0.00052 1.90333 A18 1.96228 -0.00004 0.00096 -0.00138 -0.00042 1.96186 A19 1.87393 0.00004 -0.00021 0.00060 0.00040 1.87432 A20 1.90917 0.00003 -0.00144 0.00117 -0.00027 1.90890 A21 1.98329 -0.00057 0.00275 -0.00324 -0.00051 1.98278 A22 2.00620 0.00018 -0.00290 0.00407 0.00117 2.00737 A23 2.00004 0.00026 0.00039 -0.00129 -0.00090 1.99914 A24 2.11814 0.00041 -0.00154 0.00161 0.00007 2.11822 A25 2.10326 0.00019 -0.00042 0.00085 0.00042 2.10368 A26 2.03930 -0.00042 0.00012 -0.00192 -0.00181 2.03749 A27 2.14653 0.00056 0.00063 0.00285 0.00349 2.15002 A28 1.94190 -0.00002 0.00004 0.00094 0.00097 1.94287 A29 2.07563 -0.00007 -0.00087 0.00047 -0.00039 2.07524 A30 2.10775 0.00004 0.00085 -0.00277 -0.00191 2.10583 A31 2.10168 -0.00013 -0.00039 -0.00047 -0.00088 2.10080 A32 2.08318 0.00014 -0.00018 0.00100 0.00083 2.08401 A33 2.09825 -0.00001 0.00058 -0.00055 0.00004 2.09829 A34 2.11141 -0.00007 -0.00094 -0.00053 -0.00147 2.10994 A35 2.07498 -0.00007 -0.00009 -0.00061 -0.00070 2.07428 A36 2.08037 0.00013 0.00134 0.00037 0.00170 2.08207 A37 2.00441 0.00050 0.00142 0.00233 0.00374 2.00814 A38 2.07069 -0.00022 0.00005 -0.00143 -0.00140 2.06929 A39 2.18692 -0.00029 -0.00010 -0.00207 -0.00220 2.18472 A40 2.17055 -0.00065 -0.00438 -0.00104 -0.00541 2.16514 A41 2.06432 0.00050 -0.00033 0.00073 0.00038 2.06469 A42 2.13590 -0.00077 -0.00207 -0.00133 -0.00342 2.13248 A43 2.07202 0.00028 0.00308 0.00091 0.00397 2.07599 A44 2.18247 -0.00043 0.00018 0.00028 0.00046 2.18293 A45 2.03132 0.00039 -0.00169 0.00223 0.00053 2.03185 A46 2.13302 -0.00025 -0.00264 0.00102 -0.00162 2.13140 A47 1.93964 0.00009 -0.00012 -0.00175 -0.00187 1.93777 A48 1.94794 0.00001 0.00205 -0.00159 0.00045 1.94839 A49 1.99166 0.00031 -0.00083 0.00203 0.00119 1.99285 A50 2.19260 0.00004 0.00001 0.00002 0.00004 2.19264 A51 2.09885 -0.00036 0.00081 -0.00202 -0.00120 2.09765 A52 1.93094 0.00025 -0.00111 0.00211 0.00099 1.93193 A53 2.10096 -0.00011 -0.00070 -0.00054 -0.00124 2.09972 A54 2.25128 -0.00015 0.00181 -0.00157 0.00024 2.25152 A55 1.99770 -0.00020 0.00096 -0.00149 -0.00054 1.99716 A56 2.07921 -0.00015 0.00066 -0.00092 -0.00026 2.07895 A57 2.20625 0.00035 -0.00162 0.00242 0.00080 2.20705 A58 2.11502 0.00031 -0.00145 0.00211 0.00066 2.11569 A59 2.08814 -0.00014 0.00063 -0.00087 -0.00024 2.08790 A60 2.08002 -0.00017 0.00082 -0.00125 -0.00043 2.07960 A61 2.10606 0.00012 -0.00056 0.00081 0.00025 2.10631 A62 2.10170 -0.00016 0.00120 -0.00148 -0.00028 2.10142 A63 2.07540 0.00004 -0.00064 0.00066 0.00003 2.07542 A64 2.08619 0.00020 -0.00112 0.00140 0.00029 2.08647 A65 2.10153 0.00008 -0.00104 0.00124 0.00020 2.10172 A66 2.09546 -0.00028 0.00216 -0.00264 -0.00048 2.09498 A67 2.10194 -0.00044 0.00238 -0.00303 -0.00064 2.10130 A68 2.09012 0.00025 -0.00088 0.00140 0.00051 2.09064 A69 2.09112 0.00019 -0.00150 0.00163 0.00013 2.09125 A70 2.08595 0.00028 -0.00182 0.00216 0.00034 2.08629 A71 2.09498 -0.00029 0.00230 -0.00268 -0.00038 2.09460 A72 2.10226 0.00001 -0.00048 0.00052 0.00003 2.10230 A73 2.10619 0.00001 0.00029 -0.00009 0.00020 2.10638 A74 2.07956 -0.00020 0.00178 -0.00213 -0.00034 2.07922 A75 2.09744 0.00019 -0.00207 0.00222 0.00015 2.09759 A76 3.14511 -0.00029 0.00168 -0.01175 -0.01007 3.13504 A77 3.14152 0.00000 -0.00005 0.00022 0.00018 3.14170 D1 0.01204 -0.00013 0.00040 -0.00511 -0.00471 0.00732 D2 3.14008 -0.00008 -0.00050 -0.00230 -0.00280 3.13728 D3 -0.01346 0.00012 -0.00029 0.00501 0.00472 -0.00874 D4 3.12682 0.00003 0.00055 0.00084 0.00139 3.12821 D5 -0.87817 -0.00019 -0.00347 -0.00499 -0.00845 -0.88662 D6 1.67189 -0.00001 -0.00652 -0.00082 -0.00734 1.66456 D7 2.89054 -0.00009 -0.00701 -0.00022 -0.00724 2.88330 D8 -0.00714 -0.00000 0.00026 -0.00075 -0.00050 -0.00763 D9 3.13404 0.00002 -0.00009 0.00050 0.00040 3.13445 D10 0.00675 -0.00006 -0.00014 -0.00088 -0.00103 0.00572 D11 -3.13605 0.00011 -0.00521 0.00669 0.00147 -3.13458 D12 0.00003 -0.00009 0.00015 -0.00245 -0.00230 -0.00227 D13 3.13341 -0.00006 -0.00037 -0.00142 -0.00179 3.13161 D14 0.00450 0.00006 -0.00026 0.00200 0.00174 0.00625 D15 -3.13669 0.00003 0.00008 0.00078 0.00087 -3.13582 D16 -0.00452 0.00010 -0.00000 0.00218 0.00217 -0.00235 D17 3.13822 -0.00006 0.00481 -0.00500 -0.00019 3.13802 D18 -3.13681 0.00006 0.00056 0.00102 0.00159 -3.13522 D19 0.00593 -0.00010 0.00538 -0.00615 -0.00078 0.00515 D20 -0.84503 0.00009 0.00922 0.00205 0.01127 -0.83376 D21 -2.99834 0.00003 0.00832 0.00298 0.01130 -2.98704 D22 1.20995 0.00005 0.00922 0.00287 0.01209 1.22205 D23 2.28643 0.00013 0.00860 0.00330 0.01190 2.29833 D24 0.13312 0.00007 0.00770 0.00423 0.01193 0.14505 D25 -1.94177 0.00009 0.00860 0.00412 0.01272 -1.92905 D26 -0.00699 0.00009 -0.00038 0.00366 0.00329 -0.00371 D27 -3.13584 0.00004 0.00048 0.00100 0.00148 -3.13435 D28 -0.00383 0.00001 0.00015 0.00035 0.00050 -0.00333 D29 -3.13774 -0.00001 0.00027 -0.00055 -0.00028 -3.13802 D30 1.19373 -0.00009 0.00165 0.00321 0.00486 1.19859 D31 -1.31419 -0.00016 0.00529 -0.00202 0.00327 -1.31092 D32 -2.61574 -0.00019 0.00585 -0.00284 0.00302 -2.61271 D33 -2.98020 0.00006 0.00215 0.00280 0.00494 -2.97526 D34 0.79506 -0.00002 0.00579 -0.00243 0.00336 0.79842 D35 -0.50648 -0.00004 0.00635 -0.00325 0.00311 -0.50338 D36 -0.87957 0.00010 0.00081 0.00381 0.00462 -0.87495 D37 2.89569 0.00003 0.00445 -0.00141 0.00303 2.89873 D38 1.59415 0.00000 0.00501 -0.00223 0.00278 1.59693 D39 -0.03870 0.00007 0.00329 -0.00480 -0.00152 -0.04022 D40 -2.55886 -0.00012 0.00186 -0.00837 -0.00652 -2.56538 D41 2.46156 -0.00011 0.00147 -0.00196 -0.00048 2.46108 D42 -0.05859 -0.00030 0.00004 -0.00553 -0.00549 -0.06408 D43 0.07701 -0.00005 0.00069 -0.00376 -0.00307 0.07394 D44 2.66399 -0.00009 0.00238 -0.00226 0.00012 2.66411 D45 -2.39076 0.00034 -0.00440 0.00303 -0.00137 -2.39212 D46 0.19623 0.00031 -0.00271 0.00453 0.00182 0.19805 D47 -2.89644 -0.00020 -0.00022 0.00101 0.00080 -2.89564 D48 0.25797 -0.00017 -0.00126 0.00264 0.00138 0.25935 D49 -0.30641 0.00019 0.00126 0.00499 0.00625 -0.30016 D50 2.84799 0.00022 0.00022 0.00662 0.00684 2.85483 D51 2.26563 0.00011 0.00161 0.00187 0.00348 2.26911 D52 -0.86315 0.00014 0.00057 0.00350 0.00406 -0.85908 D53 0.10661 -0.00010 -0.00270 -0.00332 -0.00601 0.10060 D54 3.09352 -0.00004 0.00163 -0.00132 0.00034 3.09386 D55 -2.44371 -0.00014 -0.00407 -0.00577 -0.00984 -2.45355 D56 0.54320 -0.00008 0.00026 -0.00377 -0.00350 0.53970 D57 1.27938 -0.00002 -0.00378 -0.00382 -0.00761 1.27178 D58 -2.01689 0.00004 0.00055 -0.00182 -0.00126 -2.01815 D59 -0.19024 -0.00022 -0.00144 -0.00303 -0.00447 -0.19471 D60 -2.55080 -0.00006 -0.00159 0.00067 -0.00093 -2.55173 D61 2.32666 -0.00033 -0.00140 -0.00510 -0.00649 2.32017 D62 -0.03390 -0.00017 -0.00155 -0.00140 -0.00295 -0.03685 D63 3.13474 0.00007 -0.00168 0.00336 0.00166 3.13640 D64 -0.20274 0.00000 0.00005 -0.00122 -0.00118 -0.20392 D65 -0.01978 0.00004 -0.00064 0.00173 0.00108 -0.01870 D66 2.92593 -0.00003 0.00109 -0.00286 -0.00176 2.92416 D67 -2.81870 -0.00008 -0.00040 -0.00754 -0.00795 -2.82665 D68 0.53073 -0.00004 -0.00671 -0.00160 -0.00832 0.52241 D69 0.51466 -0.00001 -0.00199 -0.00306 -0.00507 0.50959 D70 -2.41909 0.00002 -0.00830 0.00288 -0.00544 -2.42453 D71 -0.27964 0.00015 0.00339 0.00445 0.00782 -0.27182 D72 2.63820 0.00013 0.01023 -0.00181 0.00840 2.64659 D73 2.72060 0.00011 0.00233 0.00141 0.00373 2.72434 D74 -0.25963 -0.00007 -0.00239 -0.00087 -0.00326 -0.26289 D75 -0.14348 0.00002 0.00425 0.00220 0.00645 -0.13703 D76 2.98379 0.00008 0.00328 0.00520 0.00849 2.99228 D77 1.17295 0.00008 0.00432 0.00353 0.00784 1.18080 D78 -1.98296 0.00014 0.00335 0.00653 0.00987 -1.97308 D79 -2.75290 -0.00006 0.00362 -0.00025 0.00337 -2.74953 D80 0.37438 0.00000 0.00265 0.00275 0.00540 0.37978 D81 0.01282 -0.00010 0.00015 -0.00417 -0.00402 0.00879 D82 -3.13712 -0.00008 0.00003 -0.00321 -0.00318 -3.14030 D83 -3.12732 0.00000 -0.00079 0.00046 -0.00033 -3.12765 D84 0.00593 0.00002 -0.00090 0.00142 0.00051 0.00644 D85 -3.01608 0.00001 -0.00048 0.00055 0.00006 -3.01602 D86 0.12629 0.00001 -0.00048 0.00032 -0.00017 0.12612 D87 0.13421 -0.00001 -0.00036 -0.00045 -0.00082 0.13340 D88 -3.00660 -0.00002 -0.00036 -0.00068 -0.00105 -3.00765 D89 -3.13338 -0.00001 0.00030 -0.00045 -0.00014 -3.13352 D90 0.01681 0.00000 -0.00025 0.00036 0.00011 0.01691 D91 0.00744 -0.00000 0.00030 -0.00022 0.00008 0.00753 D92 -3.12556 0.00001 -0.00025 0.00059 0.00033 -3.12522 D93 3.13504 0.00001 -0.00017 0.00031 0.00014 3.13518 D94 -0.00511 0.00000 -0.00002 0.00019 0.00017 -0.00494 D95 -0.00579 0.00000 -0.00017 0.00009 -0.00008 -0.00587 D96 3.13724 -0.00000 -0.00002 -0.00004 -0.00006 3.13719 D97 -0.00388 -0.00000 -0.00015 0.00006 -0.00009 -0.00396 D98 -3.14124 0.00001 -0.00042 0.00055 0.00013 -3.14112 D99 3.12925 -0.00001 0.00041 -0.00075 -0.00033 3.12892 D100 -0.00812 -0.00000 0.00014 -0.00026 -0.00012 -0.00824 D101 -0.00141 0.00000 -0.00015 0.00023 0.00008 -0.00133 D102 -3.14033 0.00000 -0.00005 0.00001 -0.00004 -3.14037 D103 3.13597 -0.00000 0.00012 -0.00025 -0.00013 3.13584 D104 -0.00295 -0.00001 0.00022 -0.00047 -0.00025 -0.00320 D105 0.00304 -0.00000 0.00028 -0.00036 -0.00008 0.00295 D106 -3.13996 -0.00000 0.00020 -0.00017 0.00003 -3.13992 D107 -3.14123 -0.00000 0.00018 -0.00014 0.00004 -3.14119 D108 -0.00104 0.00000 0.00010 0.00005 0.00016 -0.00088 D109 0.00061 0.00000 -0.00012 0.00020 0.00009 0.00070 D110 3.14075 0.00000 -0.00027 0.00033 0.00006 3.14081 D111 -3.13957 -0.00000 -0.00004 0.00001 -0.00003 -3.13961 D112 0.00056 0.00000 -0.00019 0.00013 -0.00006 0.00050 Item Value Threshold Converged? Maximum Force 0.001061 0.000002 NO RMS Force 0.000229 0.000001 NO Maximum Displacement 0.053484 0.000006 NO RMS Displacement 0.011039 0.000004 NO Predicted change in Energy=-3.231937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.593899 5.327425 7.271241 2 9 0 -1.131369 7.949724 3.845230 3 9 0 3.866590 9.619251 3.830380 4 8 0 3.101334 5.631546 4.902429 5 1 0 3.263195 5.381978 3.971994 6 7 0 5.304884 7.418295 0.959329 7 7 0 4.389841 6.023153 2.472170 8 7 0 4.968338 7.073885 3.091366 9 7 0 2.042321 7.551737 8.472625 10 7 0 -0.352861 9.379892 15.470423 11 6 0 4.613496 6.276312 1.195292 12 6 0 5.505762 7.893995 2.177361 13 6 0 4.930793 7.181116 4.542565 14 6 0 3.525338 6.935475 5.055597 15 6 0 2.409365 8.012348 4.909996 16 6 0 1.049083 7.523111 4.575316 17 6 0 0.101092 8.381800 4.156507 18 6 0 0.333790 9.813449 4.276667 19 6 0 1.622952 10.188181 4.210785 20 6 0 2.650225 9.352250 4.346919 21 6 0 3.053297 7.591086 6.285015 22 6 0 2.269369 6.933132 7.350909 23 6 0 0.968621 5.543495 8.852292 24 6 0 1.305432 6.776243 9.341083 25 6 0 0.949427 7.321551 10.664809 26 6 0 0.332811 6.522882 11.637618 27 6 0 -0.005467 7.049226 12.874218 28 6 0 0.277042 8.391824 13.153862 29 6 0 0.897913 9.199229 12.194669 30 6 0 1.230004 8.661764 10.959892 31 6 0 -0.070339 8.942825 14.435744 32 1 0 4.265781 5.614156 0.415853 33 1 0 6.020661 8.805719 2.442945 34 1 0 0.821433 6.469863 4.682909 35 1 0 -0.487800 10.448585 4.601657 36 1 0 3.680036 8.383897 6.680623 37 1 0 0.392310 4.760219 9.322188 38 1 0 0.120132 5.478877 11.436287 39 1 0 -0.481805 6.427594 13.623573 40 1 0 1.115156 10.237464 12.418347 41 1 0 1.710361 9.277663 10.209180 42 1 0 5.307188 8.162847 4.819063 43 1 0 5.575369 6.410938 4.974071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.103047 0.000000 3 F 5.951842 5.269453 0.000000 4 O 2.824203 4.940385 4.199607 0.000000 5 H 3.697912 5.091325 4.282362 0.976827 0.000000 6 N 7.614681 7.073627 3.893049 4.857586 4.170279 7 N 5.597536 6.006724 3.879491 2.778447 1.982400 8 N 5.648745 6.208207 2.870345 2.974222 2.558431 9 N 2.567483 5.625254 5.399353 4.189862 5.143351 10 N 9.350879 11.738678 12.383523 11.733032 12.699332 11 C 6.850950 6.544154 4.321666 4.055271 3.214533 12 C 6.916471 6.843713 2.897562 4.280881 3.815763 13 C 4.692196 6.150353 2.753949 2.424374 2.518597 14 C 3.350427 4.917175 2.969892 1.379664 1.912137 15 C 3.667325 3.697898 2.423058 2.479334 2.920226 16 C 3.519357 2.338674 3.589858 2.810117 3.138589 17 C 4.610775 1.342589 3.977011 4.137843 4.362553 18 C 5.538931 2.409627 3.566169 5.053632 5.320919 19 C 5.744056 3.567997 2.345698 4.840135 5.083995 20 C 5.085931 4.064385 1.348201 3.788895 4.034769 21 C 2.868213 4.857222 3.286355 2.398676 3.205351 22 C 1.743819 4.988814 4.707491 2.895055 3.848484 23 C 1.713880 5.938903 7.087285 4.489726 5.395227 24 C 2.542938 6.125313 6.708955 4.923134 5.882510 25 C 3.988507 7.157581 7.778090 6.379016 7.342290 26 C 4.699438 8.056117 9.111974 7.336346 8.285566 27 C 6.075847 9.143367 10.168031 8.672453 9.628782 28 C 6.762388 9.424951 10.065721 9.147782 10.113505 29 C 6.302016 8.682879 8.885426 8.411908 9.369010 30 C 4.985618 7.530040 7.661482 7.026874 7.982580 31 C 8.195786 10.689763 11.332727 10.578666 11.544789 32 H 7.363254 6.807697 5.278176 4.635257 3.702057 33 H 7.416684 7.338302 2.688277 4.964566 4.654419 34 H 2.932802 2.589427 4.463007 2.439039 2.766061 35 H 6.138928 2.688990 4.499264 6.014667 6.335373 36 H 3.747375 5.601569 3.112039 3.327507 4.064719 37 H 2.443751 6.518559 8.114232 5.256642 6.103535 38 H 4.420694 8.080562 9.435490 7.183465 8.099623 39 H 6.772817 9.917399 11.180422 9.462079 10.405350 40 H 7.129543 9.153085 9.039123 9.035951 9.976507 41 H 4.924371 7.094978 6.742039 6.587153 7.515992 42 H 5.276487 6.515274 2.274627 3.358605 3.553684 43 H 4.722615 6.972982 3.810673 2.594886 2.721959 6 7 8 9 10 6 N 0.000000 7 N 2.252201 0.000000 8 N 2.185740 1.349852 0.000000 9 N 8.192175 6.622151 6.143930 0.000000 10 N 15.698082 14.237819 13.670182 7.618938 0.000000 11 C 1.355662 1.320806 2.087375 7.822866 15.429720 12 C 1.322967 2.198235 1.340452 7.193255 14.602631 13 C 3.610509 2.433114 1.455640 4.891421 12.335707 14 C 4.492138 2.872942 2.441231 3.775606 11.379112 15 C 4.934034 3.717819 3.276656 3.610985 11.001031 16 C 5.585534 4.223004 4.214792 4.021984 11.140755 17 C 6.183020 5.176251 5.151238 4.804815 11.366923 18 C 6.438421 5.837303 5.512639 5.063643 11.223173 19 C 5.639224 5.293950 4.705693 5.028915 11.460218 20 C 4.718385 4.198075 3.484395 4.542339 11.521789 21 C 5.784671 4.333884 3.759557 2.410241 9.958587 22 C 7.092391 5.396902 5.044596 1.300950 8.876330 23 C 9.198746 7.255397 7.178308 2.308682 7.762983 24 C 9.309224 7.567212 7.250134 1.377902 6.862778 25 C 10.638407 8.980068 8.577297 2.460299 5.387638 26 C 11.813092 10.035670 9.738077 3.741410 4.829394 27 C 13.049927 11.339055 10.974677 4.880570 3.506133 28 C 13.226246 11.688638 11.180298 5.073060 2.596056 29 C 12.199425 10.807776 10.195861 4.228181 3.511073 30 C 10.870240 9.433359 8.854954 2.842273 4.833845 31 C 14.588728 13.097511 12.552933 6.477441 1.158191 32 H 2.151748 2.100264 3.127741 8.579602 16.191130 33 H 2.153694 3.225384 2.127695 7.331897 14.514360 34 H 5.904735 4.221427 4.482708 4.125889 11.234665 35 H 7.483609 6.921745 6.590830 5.456889 10.922013 36 H 6.025422 4.877295 4.032198 2.566296 9.721977 37 H 10.056647 8.031065 8.069462 3.352143 7.726413 38 H 11.849457 9.943945 9.781966 4.095711 5.631687 39 H 13.958880 12.175808 11.876411 5.845269 3.484759 40 H 12.522405 11.287623 10.575813 4.862252 3.493661 41 H 10.096414 8.810946 8.132301 2.470757 5.652257 42 H 3.930892 3.305711 2.070168 4.937746 12.123069 43 H 4.148021 2.795597 2.086279 5.101346 12.414991 11 12 13 14 15 11 C 0.000000 12 C 2.092246 0.000000 13 C 3.481894 2.536331 0.000000 14 C 4.064547 3.622855 1.516194 0.000000 15 C 4.655217 4.131462 2.680214 1.557643 0.000000 16 C 5.067949 5.074419 3.896884 2.589947 1.483823 17 C 5.793415 5.776281 4.991662 3.824353 2.456087 18 C 6.349968 5.902600 5.303990 4.367545 2.820121 19 C 5.774016 4.947152 4.482669 3.861718 2.416938 20 C 4.821678 3.871380 3.154851 2.666242 1.473230 21 C 5.483441 4.793658 2.594069 1.471093 1.575686 22 C 6.619514 6.177628 3.877043 2.616471 2.672519 23 C 8.511862 8.406260 6.079010 4.784277 4.869567 24 C 8.806085 8.379204 6.027681 4.828947 4.730873 25 C 10.207334 9.650112 7.304304 6.184467 5.977164 26 C 11.288368 10.869032 8.480241 7.327037 7.196631 27 C 12.582906 12.062754 9.685065 8.579648 8.377819 28 C 12.895256 12.168440 9.862943 8.846145 8.523622 29 C 11.972272 11.103260 8.882094 7.936894 7.533899 30 C 10.605933 9.798185 7.554485 6.565770 6.197893 31 C 14.295390 13.507809 11.224524 10.244292 9.887093 32 H 1.080223 3.136579 4.464007 4.880714 5.421709 33 H 3.151929 1.080231 2.869765 4.068218 4.444912 34 H 5.155645 5.499896 4.172818 2.768897 2.225389 35 H 7.418518 6.951686 6.327795 5.352876 3.797880 36 H 5.949968 4.883917 2.753609 2.182330 2.210830 37 H 9.282424 9.328263 7.021635 5.722884 5.840573 38 H 11.211789 10.980233 8.576915 7.377690 7.365564 39 H 13.433062 13.000656 10.598524 9.472347 9.316476 40 H 12.405083 11.386267 9.269751 8.421532 7.937346 41 H 9.934107 8.990535 6.846693 5.944695 5.492811 42 H 4.143905 2.662763 1.087161 2.176552 2.903153 43 H 3.901602 3.166368 1.093092 2.117643 3.548549 16 17 18 19 20 16 C 0.000000 17 C 1.345895 0.000000 18 C 2.417951 1.455407 0.000000 19 C 2.750419 2.362629 1.344137 0.000000 20 C 2.441633 2.734247 2.362945 1.331391 0.000000 21 C 2.635254 3.724418 4.045748 3.618455 2.649600 22 C 3.088865 4.123623 4.636125 4.568760 3.875711 23 C 4.713585 5.555086 6.290617 6.598852 6.134558 24 C 4.830741 5.559503 5.984732 6.169449 5.778058 25 C 6.093642 6.648442 6.884542 7.094055 6.850707 26 C 7.168655 7.712088 8.062967 8.381929 8.156594 27 C 8.379046 8.819614 9.037361 9.357342 9.223418 28 C 8.656914 8.999081 8.990486 9.220466 9.171514 29 C 7.802997 8.118815 7.961800 8.077507 8.042462 30 C 6.487840 6.902092 6.840692 6.930714 6.798912 31 C 10.024806 10.295963 10.204320 10.438771 10.457222 32 H 5.593960 6.244756 6.928240 6.504441 5.660093 33 H 5.559558 6.177160 6.059584 4.937236 3.909431 34 H 1.082927 2.109856 3.403293 3.832913 3.430091 35 H 3.304710 2.194665 1.088130 2.162376 3.333774 36 H 3.477813 4.379498 4.361190 3.686072 2.728441 37 H 5.531520 6.315450 7.141137 7.556698 7.137102 38 H 7.219055 7.837252 8.372235 8.754649 8.465431 39 H 9.242009 9.684215 9.974661 10.352419 10.218588 40 H 8.299712 8.528178 8.190072 8.223403 8.263655 41 H 5.937690 6.326702 6.113650 6.067736 5.937593 42 H 4.312788 5.252652 5.268147 4.248008 2.949077 43 H 4.677948 5.875407 6.287893 5.520123 4.195367 21 22 23 24 25 21 C 0.000000 22 C 1.477693 0.000000 23 C 3.889656 2.424292 0.000000 24 C 3.613663 2.216886 1.368220 0.000000 25 C 4.866366 3.588182 2.539107 1.475246 0.000000 26 C 6.098563 4.721699 3.020181 2.506842 1.401587 27 C 7.284727 5.974554 4.403630 3.778361 2.422286 28 C 7.451835 6.306459 5.205263 4.266728 2.791590 29 C 6.492752 5.520698 4.953874 3.765619 2.422561 30 C 5.130812 4.134394 3.772784 2.486247 1.400703 31 C 8.832819 7.727095 6.618898 5.704594 4.229469 32 H 6.310739 7.336236 9.058133 9.474906 10.906626 33 H 5.004207 6.454989 8.788911 8.598632 9.773394 34 H 2.967339 3.070726 4.273591 4.693262 6.043582 35 H 4.851636 5.245834 6.651990 6.258110 6.971784 36 H 1.085291 2.131661 4.487293 3.911693 4.945558 37 H 4.931438 3.482936 1.080026 2.213256 2.945069 38 H 6.292892 4.839876 2.720503 2.734588 2.162951 39 H 8.228311 6.868104 5.064631 4.653546 3.406152 40 H 6.955392 6.158714 5.896742 4.635279 3.406599 41 H 4.477398 3.738854 4.041699 2.678556 2.147789 42 H 2.748809 4.141350 6.476968 6.195594 7.339660 43 H 3.077689 4.105080 6.084011 6.118546 7.390065 26 27 28 29 30 26 C 0.000000 27 C 1.385874 0.000000 28 C 2.407291 1.400207 0.000000 29 C 2.791501 2.429072 1.399083 0.000000 30 C 2.416420 2.791292 2.407179 1.387021 0.000000 31 C 3.721312 2.455258 1.437880 2.454724 3.721752 32 H 11.925689 13.248163 13.633868 12.764631 11.387740 33 H 11.050114 12.174192 12.160766 11.022410 9.772897 34 H 6.972055 8.253300 8.703295 7.992611 6.661222 35 H 8.098722 8.956760 8.829239 7.818883 6.824275 36 H 6.264112 7.329727 7.313225 6.229742 4.938827 37 H 2.910625 4.244372 5.280490 5.311458 4.313451 38 H 1.084303 2.132937 3.385255 3.875707 3.404342 39 H 2.148649 1.083909 2.157470 3.409889 3.875178 40 H 3.875529 3.410055 2.156341 1.084048 2.150142 41 H 3.395129 3.874587 3.392679 2.146717 1.083349 42 H 8.598059 9.713391 9.737745 8.655366 7.387972 43 H 8.479376 9.693578 9.945108 9.043794 7.731654 31 32 33 34 35 31 C 0.000000 32 H 15.047901 0.000000 33 H 13.451629 4.168307 0.000000 34 H 10.100921 5.550093 6.124185 0.000000 35 H 9.957452 7.968011 7.051179 4.189383 0.000000 36 H 8.632475 6.874729 4.859463 3.978190 5.094693 37 H 6.622439 9.749656 9.765674 4.962856 7.444160 38 H 4.586062 11.775172 11.258967 6.861632 8.472293 39 H 2.674942 14.058632 13.150817 9.035247 9.877417 40 H 2.674206 13.242405 11.208146 8.609187 7.982148 41 H 4.598571 10.763861 8.894707 6.262077 6.135738 42 H 11.045665 5.193132 2.562863 4.796533 6.233278 43 H 11.305208 4.809078 3.512814 4.763208 7.294060 36 37 38 39 40 36 H 0.000000 37 H 5.560400 0.000000 38 H 6.612745 2.249436 0.000000 39 H 8.327821 4.695331 2.458987 0.000000 40 H 6.552542 6.333161 4.959705 4.303250 0.000000 41 H 4.138738 4.788665 4.297139 4.958484 2.481110 42 H 2.482316 7.484119 8.825922 10.679089 8.923356 43 H 3.224465 6.963842 8.508148 10.559523 9.484358 41 42 43 41 H 0.000000 42 H 6.575206 0.000000 43 H 7.110750 1.779082 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262669 0.0637008 0.0617819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9009164264 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.010797 -0.003279 0.002345 Rot= 1.000000 0.000041 0.000062 -0.000313 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2461 1738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2349 1830. Error on total polarization charges = 0.01012 SCF Done: E(RM062X) = -1754.22383741 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000243902 0.000029492 0.000080156 2 9 0.000497393 0.000234047 0.000096257 3 9 0.000597798 -0.000049212 -0.000153714 4 8 0.000178630 0.000252204 0.000308458 5 1 -0.000017395 -0.000171036 -0.000809917 6 7 -0.000279136 -0.000277212 0.001171687 7 7 -0.000319264 -0.000021311 -0.000124110 8 7 -0.000072331 0.000287785 0.000890103 9 7 0.000010584 -0.000315736 -0.000285843 10 7 0.000185373 0.000102506 -0.000405244 11 6 0.000077193 -0.000138119 -0.000514389 12 6 0.000332832 0.000219382 -0.000691921 13 6 0.000139560 -0.000156808 -0.000343147 14 6 -0.000211776 0.000054877 0.000210647 15 6 -0.000252107 0.000251488 -0.000338387 16 6 0.000419418 -0.000257467 0.000069765 17 6 -0.000821239 0.000121333 -0.000158511 18 6 0.000396248 -0.000751943 0.000075069 19 6 0.000082613 0.000573338 -0.000123146 20 6 -0.000632498 -0.000298301 0.000244407 21 6 0.000193053 -0.000057329 0.000080251 22 6 -0.000125055 0.000188770 0.000189681 23 6 -0.000078145 0.000122777 -0.000102409 24 6 -0.000017131 -0.000009542 0.000134935 25 6 0.000004909 -0.000189193 0.000012882 26 6 0.000025469 0.000353835 0.000146464 27 6 0.000160504 -0.000010093 -0.000397013 28 6 0.000081602 0.000478352 0.000148123 29 6 -0.000037191 -0.000546864 -0.000311176 30 6 -0.000003041 0.000179595 0.000112677 31 6 -0.000340715 -0.000367467 0.000616365 32 1 -0.000017089 -0.000059607 -0.000100053 33 1 -0.000060327 0.000184737 -0.000035722 34 1 -0.000096300 -0.000030110 0.000088320 35 1 -0.000119512 0.000067699 -0.000026441 36 1 -0.000009788 0.000092721 0.000094560 37 1 -0.000082199 0.000007286 0.000120034 38 1 -0.000006391 -0.000131153 -0.000088580 39 1 -0.000038533 0.000030135 0.000130596 40 1 -0.000017705 0.000080802 0.000098423 41 1 0.000033356 -0.000064750 -0.000119303 42 1 -0.000075877 0.000132399 -0.000011609 43 1 0.000070311 -0.000142309 0.000020777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171687 RMS 0.000288092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811670 RMS 0.000179867 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-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= -2.60D-05 DEPred=-3.23D-05 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 5.6008D-01 1.5643D-01 Trust test= 8.03D-01 RLast= 5.21D-02 DXMaxT set to 3.33D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00383 0.00995 0.01041 0.01103 0.01172 Eigenvalues --- 0.01435 0.01538 0.01565 0.01574 0.01640 Eigenvalues --- 0.01767 0.01787 0.01838 0.01903 0.01987 Eigenvalues --- 0.02046 0.02091 0.02100 0.02106 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02213 Eigenvalues --- 0.02213 0.02311 0.02377 0.02382 0.02481 Eigenvalues --- 0.02503 0.02556 0.02586 0.02608 0.02706 Eigenvalues --- 0.02955 0.03472 0.04615 0.05227 0.05746 Eigenvalues --- 0.06635 0.09202 0.09291 0.11362 0.12678 Eigenvalues --- 0.13131 0.15715 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16086 Eigenvalues --- 0.16126 0.17802 0.18061 0.20452 0.20803 Eigenvalues --- 0.22011 0.22639 0.23009 0.23184 0.23416 Eigenvalues --- 0.23728 0.24151 0.24292 0.24497 0.24632 Eigenvalues --- 0.24886 0.24993 0.24999 0.25000 0.25115 Eigenvalues --- 0.28978 0.29817 0.30385 0.30682 0.31378 Eigenvalues --- 0.33037 0.33393 0.33954 0.34334 0.34921 Eigenvalues --- 0.34992 0.35055 0.35140 0.35233 0.35267 Eigenvalues --- 0.35379 0.35436 0.35500 0.35530 0.35629 Eigenvalues --- 0.35914 0.35935 0.36034 0.39727 0.41009 Eigenvalues --- 0.41851 0.42465 0.43006 0.45758 0.45925 Eigenvalues --- 0.46693 0.47823 0.48075 0.48415 0.48796 Eigenvalues --- 0.49691 0.51391 0.51802 0.53416 0.54669 Eigenvalues --- 0.55032 0.56447 0.58418 0.58895 0.61153 Eigenvalues --- 0.62107 0.65339 1.29739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.19779351D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05741 0.71116 -0.36594 -0.35825 -0.04438 Iteration 1 RMS(Cart)= 0.00978464 RMS(Int)= 0.00002807 Iteration 2 RMS(Cart)= 0.00004588 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29534 -0.00005 -0.00036 -0.00009 -0.00045 3.29489 R2 3.23876 0.00011 -0.00036 0.00048 0.00012 3.23888 R3 2.53712 -0.00055 0.00158 -0.00134 0.00024 2.53736 R4 2.54773 0.00059 -0.00112 0.00117 0.00006 2.54779 R5 1.84594 0.00081 -0.00140 0.00201 0.00061 1.84655 R6 2.60719 -0.00007 -0.00079 0.00010 -0.00069 2.60649 R7 2.56183 -0.00022 0.00041 -0.00073 -0.00032 2.56151 R8 2.50005 -0.00048 0.00099 -0.00107 -0.00007 2.49997 R9 2.55085 0.00049 -0.00141 0.00122 -0.00019 2.55066 R10 2.49596 0.00001 0.00014 0.00004 0.00018 2.49614 R11 2.53309 0.00023 -0.00083 0.00073 -0.00010 2.53299 R12 2.75076 -0.00062 0.00095 -0.00138 -0.00043 2.75033 R13 2.45844 -0.00033 0.00061 -0.00065 -0.00004 2.45840 R14 2.60386 -0.00004 -0.00027 -0.00023 -0.00051 2.60335 R15 2.18866 -0.00037 0.00020 -0.00033 -0.00013 2.18853 R16 2.04133 0.00012 -0.00025 0.00036 0.00011 2.04144 R17 2.04134 0.00012 -0.00016 0.00031 0.00015 2.04149 R18 2.86519 -0.00028 -0.00060 -0.00001 -0.00062 2.86457 R19 2.05444 0.00009 0.00005 -0.00001 0.00004 2.05448 R20 2.06564 0.00015 -0.00020 0.00057 0.00037 2.06601 R21 2.94352 -0.00034 0.00201 -0.00029 0.00171 2.94523 R22 2.77996 0.00018 -0.00091 0.00041 -0.00051 2.77945 R23 2.80402 -0.00017 -0.00125 0.00025 -0.00101 2.80301 R24 2.78400 -0.00019 -0.00278 0.00153 -0.00124 2.78276 R25 2.97762 0.00019 0.00176 0.00020 0.00198 2.97959 R26 2.54337 0.00016 -0.00005 0.00016 0.00010 2.54348 R27 2.04644 0.00006 -0.00019 0.00023 0.00003 2.04647 R28 2.75032 -0.00022 -0.00116 -0.00027 -0.00144 2.74888 R29 2.54005 0.00008 0.00195 -0.00078 0.00117 2.54122 R30 2.05627 0.00012 -0.00013 0.00030 0.00017 2.05644 R31 2.51596 -0.00000 0.00210 -0.00083 0.00128 2.51725 R32 2.79243 0.00007 -0.00007 0.00002 -0.00006 2.79238 R33 2.05090 0.00010 -0.00020 0.00036 0.00015 2.05105 R34 2.58556 -0.00012 0.00023 -0.00022 0.00001 2.58557 R35 2.04095 0.00009 -0.00020 0.00026 0.00006 2.04102 R36 2.78781 -0.00008 0.00026 -0.00029 -0.00003 2.78778 R37 2.64862 -0.00017 0.00027 -0.00051 -0.00024 2.64838 R38 2.64695 -0.00006 -0.00026 -0.00023 -0.00048 2.64646 R39 2.61892 -0.00012 0.00033 -0.00019 0.00014 2.61906 R40 2.04904 0.00014 -0.00031 0.00047 0.00016 2.04920 R41 2.64601 -0.00005 -0.00011 -0.00018 -0.00028 2.64572 R42 2.04829 0.00009 -0.00022 0.00028 0.00006 2.04835 R43 2.64388 -0.00003 -0.00005 -0.00013 -0.00018 2.64371 R44 2.71720 0.00013 -0.00001 0.00042 0.00041 2.71761 R45 2.62109 -0.00007 0.00038 -0.00009 0.00030 2.62139 R46 2.04855 0.00010 -0.00028 0.00031 0.00003 2.04859 R47 2.04723 0.00006 -0.00007 0.00023 0.00016 2.04739 A1 1.55388 0.00003 -0.00019 -0.00012 -0.00031 1.55357 A2 1.87160 0.00003 -0.00076 0.00052 -0.00024 1.87136 A3 1.79269 0.00073 -0.00238 0.00258 0.00021 1.79290 A4 1.79435 0.00008 -0.00124 0.00116 -0.00009 1.79426 A5 1.91270 -0.00006 0.00084 -0.00067 0.00017 1.91287 A6 2.09856 -0.00025 0.00126 -0.00097 0.00029 2.09885 A7 2.27189 0.00031 -0.00211 0.00164 -0.00047 2.27142 A8 1.94890 0.00020 -0.00055 0.00062 0.00008 1.94898 A9 1.99993 -0.00040 0.00191 -0.00200 -0.00009 1.99985 A10 2.15908 0.00018 -0.00087 0.00074 -0.00013 2.15895 A11 2.12417 0.00023 -0.00104 0.00126 0.00022 2.12439 A12 1.92507 -0.00035 0.00088 -0.00107 -0.00020 1.92488 A13 2.21707 0.00012 -0.00036 0.00008 -0.00029 2.21678 A14 2.14104 0.00023 -0.00050 0.00098 0.00048 2.14152 A15 1.92763 -0.00076 0.00075 -0.00223 -0.00148 1.92615 A16 1.88720 0.00025 -0.00138 0.00137 -0.00001 1.88719 A17 1.90333 0.00021 0.00148 -0.00104 0.00044 1.90377 A18 1.96186 0.00015 -0.00090 0.00080 -0.00010 1.96176 A19 1.87432 0.00020 0.00065 0.00010 0.00074 1.87507 A20 1.90890 -0.00005 -0.00050 0.00094 0.00044 1.90934 A21 1.98278 -0.00012 0.00227 -0.00258 -0.00033 1.98245 A22 2.00737 0.00012 0.00065 -0.00108 -0.00044 2.00693 A23 1.99914 0.00025 -0.00050 0.00214 0.00163 2.00077 A24 2.11822 -0.00016 -0.00455 0.00300 -0.00155 2.11666 A25 2.10368 -0.00007 0.00063 0.00006 0.00069 2.10437 A26 2.03749 0.00001 0.00089 -0.00172 -0.00083 2.03666 A27 2.15002 -0.00026 -0.00203 0.00191 -0.00012 2.14990 A28 1.94287 0.00022 0.00078 0.00032 0.00110 1.94397 A29 2.07524 0.00001 0.00021 -0.00045 -0.00023 2.07501 A30 2.10583 -0.00018 0.00025 -0.00039 -0.00014 2.10569 A31 2.10080 -0.00020 -0.00117 0.00018 -0.00100 2.09980 A32 2.08401 0.00016 0.00065 0.00016 0.00082 2.08484 A33 2.09829 0.00004 0.00052 -0.00036 0.00017 2.09846 A34 2.10994 0.00012 -0.00129 0.00073 -0.00055 2.10939 A35 2.07428 -0.00002 -0.00023 -0.00013 -0.00036 2.07392 A36 2.08207 -0.00009 0.00155 -0.00075 0.00079 2.08286 A37 2.00814 0.00041 0.00224 0.00072 0.00295 2.01109 A38 2.06929 -0.00021 -0.00059 -0.00046 -0.00106 2.06824 A39 2.18472 -0.00017 -0.00107 -0.00024 -0.00132 2.18340 A40 2.16514 -0.00049 -0.00473 0.00048 -0.00426 2.16089 A41 2.06469 -0.00033 -0.00187 0.00114 -0.00075 2.06395 A42 2.13248 0.00016 -0.00085 -0.00067 -0.00153 2.13094 A43 2.07599 0.00016 0.00320 -0.00052 0.00266 2.07865 A44 2.18293 0.00021 0.00031 0.00037 0.00068 2.18361 A45 2.03185 -0.00003 -0.00057 0.00101 0.00044 2.03229 A46 2.13140 0.00019 -0.00099 0.00008 -0.00091 2.13049 A47 1.93777 -0.00003 -0.00146 0.00022 -0.00124 1.93653 A48 1.94839 -0.00014 0.00119 -0.00103 0.00015 1.94854 A49 1.99285 -0.00010 0.00041 -0.00016 0.00025 1.99310 A50 2.19264 0.00020 -0.00011 0.00053 0.00042 2.19306 A51 2.09765 -0.00010 -0.00032 -0.00035 -0.00067 2.09697 A52 1.93193 -0.00007 0.00018 0.00006 0.00024 1.93217 A53 2.09972 0.00015 -0.00114 0.00085 -0.00030 2.09942 A54 2.25152 -0.00008 0.00097 -0.00091 0.00006 2.25158 A55 1.99716 -0.00006 0.00011 -0.00038 -0.00027 1.99690 A56 2.07895 -0.00004 0.00014 -0.00025 -0.00012 2.07883 A57 2.20705 0.00010 -0.00026 0.00064 0.00038 2.20743 A58 2.11569 0.00011 -0.00028 0.00064 0.00036 2.11605 A59 2.08790 -0.00007 0.00016 -0.00032 -0.00017 2.08774 A60 2.07960 -0.00004 0.00012 -0.00032 -0.00019 2.07940 A61 2.10631 0.00006 -0.00010 0.00026 0.00016 2.10647 A62 2.10142 -0.00010 0.00046 -0.00069 -0.00024 2.10118 A63 2.07542 0.00004 -0.00035 0.00043 0.00008 2.07550 A64 2.08647 0.00011 -0.00042 0.00063 0.00021 2.08668 A65 2.10172 0.00006 -0.00038 0.00058 0.00020 2.10192 A66 2.09498 -0.00017 0.00080 -0.00121 -0.00041 2.09457 A67 2.10130 -0.00025 0.00082 -0.00133 -0.00051 2.10079 A68 2.09064 -0.00004 -0.00028 0.00032 0.00004 2.09068 A69 2.09125 0.00029 -0.00055 0.00102 0.00047 2.09172 A70 2.08629 0.00019 -0.00070 0.00107 0.00037 2.08666 A71 2.09460 -0.00019 0.00092 -0.00129 -0.00037 2.09423 A72 2.10230 -0.00001 -0.00022 0.00023 0.00001 2.10230 A73 2.10638 -0.00008 0.00027 -0.00030 -0.00003 2.10635 A74 2.07922 -0.00009 0.00065 -0.00090 -0.00025 2.07897 A75 2.09759 0.00017 -0.00092 0.00120 0.00028 2.09787 A76 3.13504 0.00060 0.00351 0.01149 0.01500 3.15005 A77 3.14170 -0.00001 -0.00003 -0.00025 -0.00028 3.14142 D1 0.00732 0.00010 0.00256 -0.00171 0.00086 0.00818 D2 3.13728 0.00008 0.00064 0.00017 0.00080 3.13808 D3 -0.00874 -0.00010 -0.00233 0.00148 -0.00085 -0.00959 D4 3.12821 -0.00004 -0.00094 0.00046 -0.00048 3.12774 D5 -0.88662 0.00002 -0.00295 -0.00150 -0.00444 -0.89106 D6 1.66456 -0.00028 -0.00703 -0.00141 -0.00845 1.65611 D7 2.88330 -0.00002 -0.00648 -0.00097 -0.00745 2.87585 D8 -0.00763 0.00005 -0.00030 0.00126 0.00096 -0.00667 D9 3.13445 -0.00001 -0.00096 0.00084 -0.00012 3.13433 D10 0.00572 0.00000 0.00173 -0.00193 -0.00020 0.00552 D11 -3.13458 0.00006 -0.00224 0.00350 0.00126 -3.13332 D12 -0.00227 0.00008 0.00224 -0.00115 0.00108 -0.00119 D13 3.13161 0.00005 0.00046 -0.00044 0.00001 3.13162 D14 0.00625 -0.00009 -0.00119 -0.00009 -0.00128 0.00497 D15 -3.13582 -0.00003 -0.00055 0.00032 -0.00023 -3.13605 D16 -0.00235 -0.00005 -0.00261 0.00205 -0.00057 -0.00291 D17 3.13802 -0.00011 0.00115 -0.00311 -0.00196 3.13607 D18 -3.13522 -0.00001 -0.00061 0.00126 0.00064 -3.13458 D19 0.00515 -0.00007 0.00315 -0.00390 -0.00075 0.00440 D20 -0.83376 0.00001 0.00730 0.00017 0.00747 -0.82629 D21 -2.98704 0.00015 0.00885 -0.00031 0.00854 -2.97850 D22 1.22205 -0.00006 0.00940 -0.00164 0.00777 1.22981 D23 2.29833 -0.00003 0.00511 0.00103 0.00615 2.30448 D24 0.14505 0.00010 0.00667 0.00055 0.00722 0.15227 D25 -1.92905 -0.00010 0.00722 -0.00078 0.00645 -1.92260 D26 -0.00371 -0.00007 -0.00202 0.00141 -0.00061 -0.00432 D27 -3.13435 -0.00005 -0.00021 -0.00035 -0.00057 -3.13492 D28 -0.00333 -0.00001 0.00016 -0.00023 -0.00007 -0.00340 D29 -3.13802 0.00001 0.00127 -0.00088 0.00039 -3.13763 D30 1.19859 -0.00011 0.00371 -0.00277 0.00094 1.19953 D31 -1.31092 0.00011 0.00593 -0.00115 0.00477 -1.30615 D32 -2.61271 0.00007 0.00707 -0.00260 0.00449 -2.60823 D33 -2.97526 -0.00022 0.00187 -0.00204 -0.00017 -2.97543 D34 0.79842 -0.00000 0.00409 -0.00042 0.00365 0.80208 D35 -0.50338 -0.00005 0.00523 -0.00187 0.00337 -0.50001 D36 -0.87495 -0.00005 0.00112 -0.00032 0.00080 -0.87415 D37 2.89873 0.00017 0.00334 0.00130 0.00463 2.90336 D38 1.59693 0.00012 0.00449 -0.00015 0.00435 1.60128 D39 -0.04022 0.00026 -0.00016 0.00254 0.00236 -0.03786 D40 -2.56538 0.00024 0.00016 0.00158 0.00174 -2.56364 D41 2.46108 -0.00005 -0.00191 0.00043 -0.00148 2.45959 D42 -0.06408 -0.00007 -0.00159 -0.00053 -0.00211 -0.06619 D43 0.07394 -0.00002 -0.00214 0.00196 -0.00017 0.07376 D44 2.66411 0.00004 0.00016 0.00241 0.00257 2.66668 D45 -2.39212 -0.00006 -0.00652 0.00347 -0.00305 -2.39517 D46 0.19805 -0.00000 -0.00423 0.00392 -0.00031 0.19775 D47 -2.89564 0.00015 0.00271 0.00031 0.00303 -2.89261 D48 0.25935 0.00016 0.00207 0.00157 0.00364 0.26299 D49 -0.30016 0.00001 0.00144 0.00181 0.00326 -0.29690 D50 2.85483 0.00002 0.00080 0.00307 0.00386 2.85869 D51 2.26911 0.00004 0.00354 0.00087 0.00442 2.27353 D52 -0.85908 0.00005 0.00289 0.00213 0.00502 -0.85406 D53 0.10060 -0.00001 -0.00353 -0.00114 -0.00467 0.09593 D54 3.09386 -0.00000 -0.00037 -0.00160 -0.00197 3.09189 D55 -2.45355 0.00003 -0.00332 -0.00138 -0.00469 -2.45825 D56 0.53970 0.00004 -0.00016 -0.00184 -0.00199 0.53771 D57 1.27178 -0.00007 -0.00545 -0.00040 -0.00585 1.26592 D58 -2.01815 -0.00006 -0.00230 -0.00087 -0.00315 -2.02130 D59 -0.19471 -0.00007 -0.00035 -0.00218 -0.00253 -0.19724 D60 -2.55173 -0.00003 0.00071 -0.00084 -0.00014 -2.55186 D61 2.32017 0.00010 0.00213 -0.00298 -0.00085 2.31931 D62 -0.03685 0.00015 0.00318 -0.00164 0.00154 -0.03531 D63 3.13640 0.00002 0.00075 -0.00035 0.00038 3.13678 D64 -0.20392 0.00005 0.00093 -0.00126 -0.00035 -0.20427 D65 -0.01870 0.00000 0.00140 -0.00161 -0.00022 -0.01892 D66 2.92416 0.00004 0.00157 -0.00253 -0.00096 2.92321 D67 -2.82665 0.00009 -0.00329 0.00006 -0.00325 -2.82990 D68 0.52241 -0.00002 -0.00590 0.00001 -0.00590 0.51651 D69 0.50959 0.00004 -0.00333 0.00085 -0.00251 0.50708 D70 -2.42453 -0.00007 -0.00594 0.00080 -0.00516 -2.42969 D71 -0.27182 -0.00005 0.00445 -0.00087 0.00357 -0.26825 D72 2.64659 0.00006 0.00737 -0.00083 0.00651 2.65310 D73 2.72434 -0.00000 0.00075 0.00105 0.00181 2.72614 D74 -0.26289 0.00003 -0.00246 0.00137 -0.00109 -0.26398 D75 -0.13703 0.00010 0.00668 -0.00016 0.00652 -0.13051 D76 2.99228 0.00008 0.00465 0.00182 0.00647 2.99875 D77 1.18080 0.00003 0.00704 -0.00026 0.00678 1.18757 D78 -1.97308 0.00001 0.00501 0.00172 0.00672 -1.96636 D79 -2.74953 0.00002 0.00494 -0.00112 0.00382 -2.74571 D80 0.37978 0.00000 0.00292 0.00086 0.00377 0.38355 D81 0.00879 0.00008 0.00177 -0.00106 0.00071 0.00950 D82 -3.14030 0.00006 0.00056 -0.00035 0.00021 -3.14010 D83 -3.12765 0.00001 0.00023 0.00007 0.00030 -3.12735 D84 0.00644 -0.00001 -0.00098 0.00077 -0.00020 0.00624 D85 -3.01602 -0.00002 -0.00095 0.00016 -0.00079 -3.01681 D86 0.12612 -0.00001 -0.00098 0.00033 -0.00065 0.12547 D87 0.13340 0.00000 0.00031 -0.00057 -0.00027 0.13313 D88 -3.00765 0.00001 0.00028 -0.00040 -0.00012 -3.00777 D89 -3.13352 0.00000 0.00014 -0.00008 0.00006 -3.13346 D90 0.01691 0.00000 0.00001 0.00011 0.00012 0.01704 D91 0.00753 -0.00001 0.00017 -0.00024 -0.00008 0.00745 D92 -3.12522 -0.00001 0.00004 -0.00006 -0.00002 -3.12524 D93 3.13518 -0.00001 -0.00014 0.00002 -0.00012 3.13507 D94 -0.00494 -0.00001 0.00001 -0.00010 -0.00009 -0.00503 D95 -0.00587 0.00000 -0.00016 0.00019 0.00002 -0.00585 D96 3.13719 0.00000 -0.00002 0.00007 0.00005 3.13723 D97 -0.00396 0.00001 -0.00007 0.00013 0.00006 -0.00390 D98 -3.14112 0.00000 -0.00011 0.00018 0.00007 -3.14105 D99 3.12892 0.00000 0.00006 -0.00005 0.00000 3.12892 D100 -0.00824 0.00000 0.00001 -0.00001 0.00001 -0.00823 D101 -0.00133 -0.00000 -0.00003 0.00004 0.00001 -0.00132 D102 -3.14037 -0.00000 -0.00007 -0.00005 -0.00012 -3.14049 D103 3.13584 0.00000 0.00001 -0.00001 0.00001 3.13585 D104 -0.00320 -0.00000 -0.00003 -0.00010 -0.00013 -0.00332 D105 0.00295 -0.00000 0.00003 -0.00010 -0.00007 0.00289 D106 -3.13992 -0.00000 0.00010 -0.00013 -0.00003 -3.13995 D107 -3.14119 0.00000 0.00007 -0.00001 0.00006 -3.14113 D108 -0.00088 0.00000 0.00014 -0.00004 0.00010 -0.00078 D109 0.00070 0.00000 0.00007 -0.00002 0.00005 0.00074 D110 3.14081 0.00000 -0.00008 0.00010 0.00002 3.14083 D111 -3.13961 0.00000 -0.00001 0.00002 0.00001 -3.13960 D112 0.00050 0.00000 -0.00015 0.00014 -0.00002 0.00049 Item Value Threshold Converged? Maximum Force 0.000812 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.052725 0.000006 NO RMS Displacement 0.009785 0.000004 NO Predicted change in Energy=-2.086086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.605353 5.318105 7.276912 2 9 0 -1.125867 7.947742 3.850621 3 9 0 3.873545 9.616665 3.842317 4 8 0 3.105317 5.627379 4.899957 5 1 0 3.260339 5.383351 3.966553 6 7 0 5.292953 7.430551 0.957686 7 7 0 4.373884 6.034413 2.466972 8 7 0 4.963938 7.076803 3.089140 9 7 0 2.046180 7.546187 8.474057 10 7 0 -0.360569 9.404006 15.457157 11 6 0 4.594283 6.292545 1.190427 12 6 0 5.503299 7.897953 2.177289 13 6 0 4.933766 7.176987 4.540787 14 6 0 3.530201 6.930122 5.057427 15 6 0 2.414064 8.008500 4.914547 16 6 0 1.054009 7.519574 4.580854 17 6 0 0.107233 8.379120 4.160884 18 6 0 0.340623 9.810043 4.279135 19 6 0 1.629774 10.187594 4.216582 20 6 0 2.655316 9.348673 4.354009 21 6 0 3.060464 7.583658 6.288506 22 6 0 2.276447 6.925505 7.354170 23 6 0 0.975950 5.537007 8.856002 24 6 0 1.309411 6.771437 9.342856 25 6 0 0.949679 7.319461 10.664432 26 6 0 0.332084 6.522752 11.638047 27 6 0 -0.009684 7.051925 12.872560 28 6 0 0.270107 8.395500 13.149475 29 6 0 0.891857 9.200881 12.189286 30 6 0 1.227567 8.660620 10.956534 31 6 0 -0.081161 8.949315 14.429328 32 1 0 4.237880 5.637576 0.408762 33 1 0 6.025437 8.805010 2.445043 34 1 0 0.824862 6.466829 4.690351 35 1 0 -0.482803 10.445844 4.598435 36 1 0 3.687270 8.376474 6.684216 37 1 0 0.400127 4.753589 9.326335 38 1 0 0.121382 5.477830 11.438947 39 1 0 -0.486769 6.431744 13.622690 40 1 0 1.107044 10.240040 12.410737 41 1 0 1.708721 9.275081 10.205035 42 1 0 5.311604 8.157381 4.820124 43 1 0 5.579884 6.404228 4.965815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110188 0.000000 3 F 5.951365 5.270625 0.000000 4 O 2.827624 4.938431 4.197996 0.000000 5 H 3.701582 5.082159 4.279299 0.977152 0.000000 6 N 7.615342 7.059589 3.887789 4.855789 4.168433 7 N 5.595836 5.985196 3.869681 2.773870 1.978031 8 N 5.648942 6.198718 2.864809 2.972265 2.557320 9 N 2.567457 5.621325 5.392510 4.192587 5.144865 10 N 9.352852 11.722545 12.364362 11.735831 12.700812 11 C 6.850440 6.521995 4.312974 4.052169 3.211373 12 C 6.917785 6.837277 2.895235 4.280040 3.815175 13 C 4.692563 6.147320 2.750265 2.423533 2.519372 14 C 3.351082 4.916391 2.968482 1.379297 1.911893 15 C 3.670559 3.696855 2.421974 2.479471 2.916553 16 C 3.524084 2.338467 3.590683 2.808930 3.131885 17 C 4.617770 1.342715 3.977198 4.136038 4.353674 18 C 5.546505 2.408813 3.565072 5.052091 5.312067 19 C 5.751359 3.569933 2.345323 4.841465 5.079568 20 C 5.088346 4.063662 1.348232 3.787953 4.029883 21 C 2.868279 4.858107 3.282995 2.399397 3.205116 22 C 1.743579 4.989545 4.703847 2.897467 3.849965 23 C 1.713941 5.939960 7.083551 4.493624 5.398959 24 C 2.543203 6.122003 6.702689 4.926814 5.885367 25 C 3.988813 7.150571 7.769646 6.382718 7.345016 26 C 4.700201 8.049859 9.104266 7.341279 8.290039 27 C 6.076657 9.134754 10.158870 8.677267 9.632972 28 C 6.763153 9.413709 10.054809 9.151800 10.116352 29 C 6.302098 8.670346 8.873288 8.414489 9.369983 30 C 4.985454 7.519365 7.650314 7.029126 7.983263 31 C 8.196772 10.677247 11.321213 10.582902 11.547787 32 H 7.362319 6.778867 5.268319 4.631807 3.698390 33 H 7.419070 7.338372 2.691059 4.964982 4.654945 34 H 2.935818 2.589130 4.464874 2.439075 2.762129 35 H 6.150475 2.685753 4.498558 6.015241 6.327655 36 H 3.746904 5.601729 3.106310 3.328629 4.065311 37 H 2.443641 6.520331 8.111017 5.260645 6.107755 38 H 4.421563 8.077053 9.429606 7.189201 8.105470 39 H 6.773925 9.909593 11.171918 9.467637 10.410616 40 H 7.129510 9.138715 9.025517 9.037784 9.976390 41 H 4.923641 7.083452 6.729586 6.587872 7.514768 42 H 5.275755 6.513441 2.270160 3.357824 3.554085 43 H 4.724164 6.970881 3.807045 2.594478 2.724153 6 7 8 9 10 6 N 0.000000 7 N 2.252074 0.000000 8 N 2.185517 1.349753 0.000000 9 N 8.188452 6.617305 6.142554 0.000000 10 N 15.687304 14.230744 13.665068 7.616273 0.000000 11 C 1.355495 1.320899 2.087298 7.817654 15.419835 12 C 1.322929 2.198243 1.340399 7.191989 14.594795 13 C 3.609976 2.433033 1.455413 4.893370 12.335182 14 C 4.490612 2.867847 2.439522 3.775608 11.375965 15 C 4.927350 3.705204 3.271395 3.608210 10.990570 16 C 5.577089 4.206634 4.208182 4.017728 11.128615 17 C 6.168627 5.154735 5.141230 4.801745 11.352313 18 C 6.420247 5.814336 5.501066 5.062741 11.207351 19 C 5.624995 5.276380 4.697317 5.027576 11.442289 20 C 4.708644 4.183144 3.477214 4.538150 11.505587 21 C 5.781444 4.327742 3.757134 2.409732 9.953959 22 C 7.090091 5.392401 5.043410 1.300929 8.874413 23 C 9.198121 7.253487 7.178559 2.308262 7.766287 24 C 9.306671 7.563860 7.249674 1.377635 6.863230 25 C 10.634721 8.976351 8.576608 2.459972 5.388162 26 C 11.811200 10.034104 9.738833 3.741173 4.833941 27 C 13.047051 11.336986 10.975101 4.880338 3.512200 28 C 13.221188 11.684672 11.179505 5.072997 2.596196 29 C 12.192316 10.801593 10.193440 4.227694 3.505540 30 C 10.863581 9.427032 8.852391 2.841616 4.830156 31 C 14.583309 13.093587 12.552258 6.477623 1.158121 32 H 2.151571 2.100525 3.127772 8.572941 16.179799 33 H 2.153579 3.225572 2.127990 7.332676 14.507066 34 H 5.901304 4.210220 4.479721 4.119838 11.223028 35 H 7.463672 6.898642 6.579923 5.461156 10.909272 36 H 6.022137 4.872559 4.030335 2.566337 9.716239 37 H 10.056847 8.030075 8.070210 3.351786 7.732530 38 H 11.849688 9.944339 9.783984 4.095548 5.638541 39 H 13.957261 12.175132 11.877793 5.845189 3.495074 40 H 12.513491 11.279982 10.572316 4.861715 3.483319 41 H 10.087739 8.802422 8.128027 2.469663 5.646536 42 H 3.930275 3.305092 2.069982 4.938398 12.119162 43 H 4.147382 2.799181 2.086542 5.108708 12.424005 11 12 13 14 15 11 C 0.000000 12 C 2.092257 0.000000 13 C 3.481723 2.535800 0.000000 14 C 4.061091 3.622845 1.515867 0.000000 15 C 4.644020 4.128944 2.679554 1.558549 0.000000 16 C 5.053131 5.071141 3.895059 2.589614 1.483290 17 C 5.771571 5.769203 4.988474 3.823623 2.454961 18 C 6.325071 5.892967 5.300793 4.367275 2.819302 19 C 5.754766 4.940179 4.481654 3.863905 2.418825 20 C 4.807053 3.867002 3.153164 2.666385 1.472573 21 C 5.478136 4.792528 2.594063 1.470822 1.576733 22 C 6.615491 6.177243 3.878107 2.616668 2.672747 23 C 8.510241 8.406911 6.080700 4.784782 4.869447 24 C 8.802375 8.378728 6.029949 4.829285 4.728689 25 C 10.202669 9.648923 7.307002 6.184593 5.973305 26 C 11.285925 10.869158 8.483785 7.327924 7.193576 27 C 12.579562 12.062237 9.688745 8.580322 8.373742 28 C 12.889520 12.166458 9.866306 8.846287 8.518236 29 C 11.964166 11.099689 8.884408 7.936033 7.527331 30 C 10.598084 9.794830 7.556381 6.564771 6.191820 31 C 14.289391 13.505703 11.228263 10.244589 9.881413 32 H 1.080282 3.136603 4.464042 4.876635 5.408298 33 H 3.151942 1.080311 2.869556 4.070130 4.446897 34 H 5.146686 5.500125 4.172504 2.769160 2.225439 35 H 7.391969 6.941694 6.326766 5.354921 3.799001 36 H 5.945347 4.882554 2.754416 2.182441 2.210925 37 H 9.281827 9.329429 7.023404 5.723481 5.840741 38 H 11.211724 10.981818 8.580838 7.379227 7.363998 39 H 13.431218 13.001072 10.602761 9.473550 9.313041 40 H 12.395116 11.381384 9.271581 8.420120 7.929750 41 H 9.923967 8.985544 6.847380 5.942600 5.485526 42 H 4.143291 2.662448 1.087182 2.176206 2.902898 43 H 3.903516 3.164326 1.093286 2.118055 3.549470 16 17 18 19 20 16 C 0.000000 17 C 1.345949 0.000000 18 C 2.417892 1.454646 0.000000 19 C 2.753640 2.364702 1.344756 0.000000 20 C 2.441566 2.733141 2.361413 1.332070 0.000000 21 C 2.635535 3.725736 4.048691 3.622185 2.649850 22 C 3.088454 4.124992 4.639377 4.572075 3.875081 23 C 4.713126 5.556654 6.293663 6.601489 6.133271 24 C 4.827173 5.557221 5.984392 6.168585 5.774271 25 C 6.087763 6.642946 6.880841 7.089675 6.844585 26 C 7.163714 7.707440 8.059774 8.378139 8.151102 27 C 8.372725 8.812968 9.031992 9.351266 9.216452 28 C 8.648873 8.990081 8.982696 9.211778 9.162859 29 C 7.793672 8.108400 7.952700 8.067350 8.032634 30 C 6.479306 6.893130 6.833411 6.922454 6.790083 31 C 10.016247 10.285988 10.195351 10.428845 10.447959 32 H 5.575419 6.217454 6.897672 6.481078 5.642847 33 H 5.561396 6.176620 6.057317 4.936774 3.911193 34 H 1.082945 2.110020 3.403038 3.836201 3.430556 35 H 3.305323 2.193386 1.088221 2.162288 3.333365 36 H 3.477424 4.379941 4.363437 3.688179 2.727631 37 H 5.531530 6.317605 7.144613 7.559763 7.136155 38 H 7.216089 7.835041 8.371323 8.753266 8.461713 39 H 9.236458 9.678371 9.969930 10.347029 10.212229 40 H 8.289199 8.516027 8.178952 8.210979 8.252427 41 H 5.928057 6.316587 6.105258 6.058092 5.927560 42 H 4.311747 5.250642 5.266366 4.247575 2.948271 43 H 4.677150 5.873502 6.286570 5.520740 4.194897 21 22 23 24 25 21 C 0.000000 22 C 1.477663 0.000000 23 C 3.889218 2.423781 0.000000 24 C 3.613163 2.216702 1.368225 0.000000 25 C 4.865588 3.587945 2.539341 1.475229 0.000000 26 C 6.098129 4.721691 3.020932 2.506973 1.401462 27 C 7.284114 5.974529 4.404451 3.778557 2.422350 28 C 7.451045 6.306492 5.206064 4.267093 2.791973 29 C 6.491338 5.520215 4.953970 3.765463 2.422450 30 C 5.129312 4.133739 3.772599 2.485894 1.400447 31 C 8.832203 7.727353 6.619916 5.705177 4.230070 32 H 6.304358 7.331076 9.055725 9.469931 10.900448 33 H 5.005494 6.456547 8.790765 8.599776 9.773870 34 H 2.966366 3.068129 4.270837 4.687577 6.035910 35 H 4.858312 5.253601 6.659694 6.262814 6.972991 36 H 1.085371 2.131801 4.486701 3.911359 4.945079 37 H 4.931033 3.482417 1.080060 2.213319 2.945541 38 H 6.292834 4.839986 2.721285 2.734671 2.162765 39 H 8.228002 6.868297 5.065709 4.653883 3.406275 40 H 6.953699 6.158126 5.896765 4.635089 3.406483 41 H 4.475189 3.737680 4.041044 2.677879 2.147473 42 H 2.748260 4.141387 6.477080 6.196248 7.340602 43 H 3.080267 4.109582 6.089485 6.126195 7.399370 26 27 28 29 30 26 C 0.000000 27 C 1.385947 0.000000 28 C 2.407372 1.400057 0.000000 29 C 2.790982 2.428507 1.398989 0.000000 30 C 2.415953 2.791029 2.407490 1.387177 0.000000 31 C 3.721589 2.455346 1.438098 2.455165 3.722420 32 H 11.922065 13.243430 13.626266 12.754362 11.377885 33 H 11.051439 12.174937 12.160443 11.020918 9.771688 34 H 6.965374 8.245444 8.693923 7.982077 6.651311 35 H 8.100052 8.955650 8.825592 7.814131 6.821863 36 H 6.263705 7.329222 7.312792 6.228947 4.937973 37 H 2.911801 4.245705 5.281744 5.311939 4.313595 38 H 1.084388 2.133120 3.385384 3.875273 3.403897 39 H 2.148862 1.083942 2.157112 3.409307 3.874948 40 H 3.875028 3.409462 2.156043 1.084065 2.150302 41 H 3.394697 3.874406 3.393081 2.147097 1.083431 42 H 8.599518 9.714929 9.739172 8.656073 7.388378 43 H 8.489531 9.704607 9.956464 9.054137 7.740974 31 32 33 34 35 31 C 0.000000 32 H 15.039880 0.000000 33 H 13.451188 4.168266 0.000000 34 H 10.091149 5.537902 6.128171 0.000000 35 H 9.952255 7.934586 7.048874 4.189391 0.000000 36 H 8.632264 6.869211 4.860170 3.976887 5.101205 37 H 6.623919 9.748481 9.767820 4.960638 7.452139 38 H 4.586350 11.774381 11.261363 6.856861 8.475778 39 H 2.674574 14.055635 13.152224 9.028193 9.876750 40 H 2.674418 13.229974 11.205577 8.597739 7.975089 41 H 4.599397 10.751513 8.892271 6.251338 6.132490 42 H 11.047437 5.192535 2.563200 4.796422 6.233888 43 H 11.317375 4.812012 3.509496 4.763406 7.295602 36 37 38 39 40 36 H 0.000000 37 H 5.559802 0.000000 38 H 6.612500 2.250634 0.000000 39 H 8.327484 4.696962 2.459376 0.000000 40 H 6.551602 6.333594 4.959289 4.302579 0.000000 41 H 4.137428 4.788363 4.296661 4.958337 2.481589 42 H 2.482196 7.484273 8.827639 10.681016 8.923743 43 H 3.228721 6.969119 8.517916 10.571022 9.494557 41 42 43 41 H 0.000000 42 H 6.574745 0.000000 43 H 7.118786 1.779535 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267070 0.0637550 0.0618401 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.6154737772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.011240 -0.006773 0.005486 Rot= 1.000000 0.000155 0.000045 -0.000304 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2010 1920. Error on total polarization charges = 0.01012 SCF Done: E(RM062X) = -1754.22385103 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000153062 0.000101585 0.000027518 2 9 0.000534606 0.000267938 0.000069148 3 9 0.000578742 0.000041130 -0.000108811 4 8 0.000014044 0.000032957 0.000478210 5 1 0.000009042 -0.000081828 -0.000611543 6 7 -0.000160730 -0.000257188 0.001049780 7 7 -0.000080334 -0.000106262 -0.000326802 8 7 -0.000019326 0.000427901 0.000802414 9 7 0.000073683 -0.000204415 -0.000352977 10 7 -0.000064601 -0.000383120 -0.000093443 11 6 -0.000109592 -0.000164445 -0.000512896 12 6 0.000295716 0.000240455 -0.000719594 13 6 0.000310346 -0.000170560 -0.000246723 14 6 -0.000328467 0.000251266 0.000180367 15 6 -0.000137925 -0.000004066 -0.000116198 16 6 0.000453509 -0.000117866 0.000087994 17 6 -0.000951792 -0.000078527 -0.000207240 18 6 0.000348530 -0.000358046 0.000139453 19 6 0.000091645 0.000118818 -0.000182474 20 6 -0.000678321 -0.000009900 0.000209379 21 6 0.000117493 -0.000081190 -0.000124804 22 6 -0.000019282 0.000316722 0.000144967 23 6 -0.000070868 -0.000055468 -0.000017925 24 6 -0.000117899 -0.000104948 0.000132978 25 6 -0.000037571 -0.000291373 -0.000005756 26 6 -0.000046155 0.000159290 0.000211473 27 6 0.000153135 -0.000153816 -0.000468420 28 6 -0.000193262 -0.000133077 0.000388767 29 6 0.000050167 -0.000303843 -0.000322257 30 6 0.000006388 0.000402669 0.000247622 31 6 0.000205166 0.000683010 -0.000044851 32 1 -0.000014798 -0.000050888 -0.000049377 33 1 -0.000046201 0.000094964 -0.000006140 34 1 -0.000061560 -0.000010687 0.000106018 35 1 -0.000117008 0.000030480 0.000002502 36 1 0.000016460 0.000006553 0.000061925 37 1 -0.000061486 0.000022818 0.000133029 38 1 -0.000006653 -0.000084644 -0.000067529 39 1 -0.000030355 -0.000002445 0.000077962 40 1 -0.000007323 0.000081185 0.000072000 41 1 0.000005104 -0.000051284 -0.000038933 42 1 -0.000014797 0.000045328 -0.000006272 43 1 -0.000040537 -0.000065184 0.000007457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049780 RMS 0.000265898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725527 RMS 0.000138638 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.36D-05 DEPred=-2.09D-05 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.6008D-01 1.1495D-01 Trust test= 6.53D-01 RLast= 3.83D-02 DXMaxT set to 3.33D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.01031 0.01065 0.01103 0.01160 Eigenvalues --- 0.01436 0.01539 0.01574 0.01637 0.01663 Eigenvalues --- 0.01767 0.01787 0.01832 0.01924 0.02045 Eigenvalues --- 0.02091 0.02100 0.02105 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02274 0.02334 0.02381 0.02459 0.02498 Eigenvalues --- 0.02539 0.02569 0.02576 0.02683 0.02909 Eigenvalues --- 0.03150 0.04517 0.04952 0.05500 0.06013 Eigenvalues --- 0.07165 0.09191 0.09290 0.11300 0.12714 Eigenvalues --- 0.13097 0.15728 0.15907 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16055 Eigenvalues --- 0.16153 0.17833 0.18041 0.20423 0.20882 Eigenvalues --- 0.22009 0.22739 0.22928 0.23221 0.23421 Eigenvalues --- 0.23663 0.23927 0.24246 0.24495 0.24643 Eigenvalues --- 0.24882 0.24981 0.24995 0.25000 0.26021 Eigenvalues --- 0.29210 0.29735 0.30380 0.31211 0.32001 Eigenvalues --- 0.33050 0.33377 0.33838 0.34384 0.34900 Eigenvalues --- 0.35002 0.35076 0.35133 0.35225 0.35258 Eigenvalues --- 0.35359 0.35437 0.35464 0.35550 0.35630 Eigenvalues --- 0.35913 0.35936 0.36028 0.39737 0.40826 Eigenvalues --- 0.41841 0.41995 0.42500 0.45723 0.46117 Eigenvalues --- 0.46716 0.47743 0.47928 0.48630 0.49006 Eigenvalues --- 0.50017 0.51035 0.51435 0.52992 0.54452 Eigenvalues --- 0.54816 0.56656 0.57841 0.58542 0.61842 Eigenvalues --- 0.62867 0.65520 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.69910080D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78533 0.47391 0.22536 -0.29498 -0.23425 RFO-DIIS coefs: 0.04463 Iteration 1 RMS(Cart)= 0.00566140 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29489 -0.00000 -0.00027 0.00003 -0.00024 3.29465 R2 3.23888 0.00008 -0.00007 0.00026 0.00019 3.23907 R3 2.53736 -0.00059 0.00061 -0.00095 -0.00034 2.53702 R4 2.54779 0.00057 -0.00045 0.00091 0.00046 2.54824 R5 1.84655 0.00061 -0.00015 0.00107 0.00092 1.84746 R6 2.60649 0.00006 -0.00058 0.00027 -0.00031 2.60619 R7 2.56151 -0.00016 -0.00019 -0.00022 -0.00041 2.56110 R8 2.49997 -0.00039 0.00001 -0.00044 -0.00043 2.49954 R9 2.55066 0.00057 -0.00104 0.00131 0.00026 2.55093 R10 2.49614 -0.00005 0.00025 -0.00015 0.00010 2.49624 R11 2.53299 0.00027 -0.00009 0.00034 0.00025 2.53324 R12 2.75033 -0.00025 0.00056 -0.00099 -0.00044 2.74989 R13 2.45840 -0.00030 0.00021 -0.00044 -0.00023 2.45817 R14 2.60335 0.00018 -0.00061 0.00037 -0.00024 2.60311 R15 2.18853 -0.00022 0.00001 -0.00017 -0.00015 2.18838 R16 2.04144 0.00007 -0.00015 0.00027 0.00013 2.04157 R17 2.04149 0.00005 -0.00005 0.00019 0.00014 2.04163 R18 2.86457 0.00011 -0.00026 0.00012 -0.00013 2.86444 R19 2.05448 0.00003 0.00013 -0.00006 0.00006 2.05454 R20 2.06601 0.00003 0.00017 0.00012 0.00029 2.06630 R21 2.94523 -0.00020 0.00135 -0.00087 0.00048 2.94571 R22 2.77945 -0.00002 -0.00036 0.00014 -0.00023 2.77922 R23 2.80301 -0.00014 -0.00052 0.00002 -0.00050 2.80251 R24 2.78276 -0.00005 -0.00132 0.00087 -0.00044 2.78232 R25 2.97959 -0.00001 0.00095 0.00008 0.00104 2.98063 R26 2.54348 0.00022 -0.00008 0.00024 0.00016 2.54364 R27 2.04647 0.00004 -0.00011 0.00017 0.00006 2.04653 R28 2.74888 -0.00011 -0.00062 -0.00012 -0.00075 2.74813 R29 2.54122 0.00002 0.00087 -0.00044 0.00042 2.54164 R30 2.05644 0.00011 -0.00004 0.00023 0.00019 2.05663 R31 2.51725 -0.00014 0.00099 -0.00058 0.00041 2.51766 R32 2.79238 0.00001 -0.00016 0.00011 -0.00005 2.79233 R33 2.05105 0.00004 0.00002 0.00013 0.00015 2.05121 R34 2.58557 -0.00009 0.00015 -0.00020 -0.00005 2.58552 R35 2.04102 0.00007 -0.00011 0.00021 0.00011 2.04112 R36 2.78778 -0.00007 0.00010 -0.00020 -0.00010 2.78768 R37 2.64838 -0.00008 -0.00007 -0.00017 -0.00024 2.64814 R38 2.64646 0.00020 -0.00050 0.00031 -0.00019 2.64627 R39 2.61906 -0.00021 0.00035 -0.00039 -0.00004 2.61902 R40 2.04920 0.00009 -0.00006 0.00026 0.00021 2.04940 R41 2.64572 0.00014 -0.00031 0.00020 -0.00011 2.64562 R42 2.04835 0.00007 -0.00007 0.00018 0.00012 2.04847 R43 2.64371 0.00001 -0.00017 0.00006 -0.00011 2.64360 R44 2.71761 -0.00004 0.00029 -0.00004 0.00025 2.71786 R45 2.62139 -0.00024 0.00044 -0.00040 0.00003 2.62142 R46 2.04859 0.00009 -0.00012 0.00024 0.00012 2.04871 R47 2.04739 0.00000 0.00009 0.00003 0.00012 2.04750 A1 1.55357 0.00013 -0.00074 0.00059 -0.00015 1.55343 A2 1.87136 -0.00007 -0.00091 0.00061 -0.00030 1.87106 A3 1.79290 0.00068 -0.00234 0.00304 0.00070 1.79360 A4 1.79426 0.00019 -0.00127 0.00151 0.00025 1.79451 A5 1.91287 -0.00019 0.00011 -0.00032 -0.00022 1.91265 A6 2.09885 -0.00010 0.00096 -0.00089 0.00006 2.09891 A7 2.27142 0.00029 -0.00107 0.00122 0.00016 2.27158 A8 1.94898 0.00013 -0.00039 0.00057 0.00018 1.94916 A9 1.99985 -0.00041 0.00215 -0.00262 -0.00047 1.99937 A10 2.15895 0.00021 -0.00122 0.00133 0.00010 2.15905 A11 2.12439 0.00020 -0.00093 0.00130 0.00037 2.12476 A12 1.92488 -0.00026 0.00135 -0.00160 -0.00025 1.92463 A13 2.21678 0.00011 -0.00096 0.00078 -0.00018 2.21660 A14 2.14152 0.00015 -0.00038 0.00081 0.00043 2.14195 A15 1.92615 -0.00026 0.00143 -0.00228 -0.00086 1.92529 A16 1.88719 0.00007 -0.00131 0.00113 -0.00018 1.88701 A17 1.90377 0.00009 0.00065 -0.00030 0.00035 1.90411 A18 1.96176 0.00007 -0.00109 0.00091 -0.00019 1.96157 A19 1.87507 0.00003 0.00052 -0.00009 0.00042 1.87549 A20 1.90934 -0.00000 -0.00013 0.00062 0.00049 1.90983 A21 1.98245 -0.00007 0.00091 -0.00141 -0.00050 1.98195 A22 2.00693 -0.00001 0.00168 -0.00180 -0.00013 2.00681 A23 2.00077 0.00005 -0.00106 0.00202 0.00096 2.00173 A24 2.11666 0.00001 -0.00257 0.00191 -0.00066 2.11601 A25 2.10437 0.00003 0.00043 0.00003 0.00046 2.10484 A26 2.03666 -0.00007 0.00042 -0.00106 -0.00063 2.03602 A27 2.14990 -0.00006 -0.00092 0.00056 -0.00036 2.14954 A28 1.94397 0.00012 0.00054 0.00025 0.00078 1.94475 A29 2.07501 -0.00006 0.00034 -0.00047 -0.00013 2.07489 A30 2.10569 -0.00004 -0.00039 0.00042 0.00003 2.10572 A31 2.09980 -0.00005 -0.00073 0.00024 -0.00051 2.09930 A32 2.08484 0.00005 0.00054 -0.00006 0.00049 2.08533 A33 2.09846 0.00000 0.00020 -0.00019 0.00001 2.09847 A34 2.10939 0.00019 -0.00089 0.00090 0.00002 2.10941 A35 2.07392 -0.00002 -0.00022 0.00002 -0.00019 2.07373 A36 2.08286 -0.00017 0.00097 -0.00084 0.00012 2.08298 A37 2.01109 0.00025 0.00145 0.00031 0.00175 2.01285 A38 2.06824 -0.00016 -0.00053 -0.00021 -0.00074 2.06750 A39 2.18340 -0.00007 -0.00097 0.00027 -0.00070 2.18270 A40 2.16089 -0.00018 -0.00255 0.00045 -0.00211 2.15878 A41 2.06395 -0.00017 -0.00105 0.00052 -0.00053 2.06341 A42 2.13094 0.00012 -0.00048 -0.00011 -0.00059 2.13035 A43 2.07865 0.00005 0.00180 -0.00052 0.00127 2.07992 A44 2.18361 0.00001 0.00012 0.00010 0.00022 2.18383 A45 2.03229 0.00004 0.00009 0.00041 0.00050 2.03279 A46 2.13049 0.00001 -0.00015 -0.00018 -0.00033 2.13016 A47 1.93653 0.00005 -0.00119 0.00064 -0.00055 1.93598 A48 1.94854 -0.00003 0.00037 -0.00043 -0.00007 1.94848 A49 1.99310 -0.00012 0.00076 -0.00069 0.00007 1.99317 A50 2.19306 -0.00003 -0.00018 0.00033 0.00016 2.19321 A51 2.09697 0.00015 -0.00059 0.00036 -0.00023 2.09674 A52 1.93217 -0.00015 0.00062 -0.00054 0.00007 1.93225 A53 2.09942 0.00021 -0.00086 0.00105 0.00019 2.09962 A54 2.25158 -0.00006 0.00024 -0.00051 -0.00027 2.25131 A55 1.99690 0.00001 -0.00025 0.00006 -0.00019 1.99670 A56 2.07883 -0.00000 -0.00012 -0.00001 -0.00013 2.07870 A57 2.20743 -0.00000 0.00037 -0.00005 0.00032 2.20775 A58 2.11605 0.00001 0.00028 0.00004 0.00032 2.11637 A59 2.08774 -0.00004 -0.00008 -0.00010 -0.00017 2.08756 A60 2.07940 0.00002 -0.00020 0.00005 -0.00014 2.07926 A61 2.10647 -0.00003 0.00011 -0.00002 0.00009 2.10656 A62 2.10118 -0.00004 -0.00002 -0.00027 -0.00029 2.10089 A63 2.07550 0.00006 -0.00009 0.00029 0.00020 2.07570 A64 2.08668 0.00008 0.00003 0.00027 0.00029 2.08698 A65 2.10192 0.00001 0.00002 0.00021 0.00023 2.10215 A66 2.09457 -0.00009 -0.00005 -0.00047 -0.00052 2.09405 A67 2.10079 -0.00011 -0.00011 -0.00047 -0.00058 2.10021 A68 2.09068 0.00019 0.00015 0.00018 0.00033 2.09100 A69 2.09172 -0.00008 -0.00004 0.00030 0.00025 2.09197 A70 2.08666 0.00008 0.00000 0.00044 0.00044 2.08709 A71 2.09423 -0.00010 0.00002 -0.00055 -0.00053 2.09369 A72 2.10230 0.00002 -0.00002 0.00012 0.00010 2.10240 A73 2.10635 -0.00005 0.00016 -0.00026 -0.00009 2.10625 A74 2.07897 -0.00004 -0.00005 -0.00031 -0.00036 2.07861 A75 2.09787 0.00009 -0.00011 0.00056 0.00045 2.09832 A76 3.15005 -0.00073 -0.00294 -0.00403 -0.00697 3.14308 A77 3.14142 0.00001 0.00009 -0.00001 0.00008 3.14149 D1 0.00818 0.00004 0.00046 0.00020 0.00066 0.00884 D2 3.13808 0.00002 -0.00024 0.00075 0.00051 3.13859 D3 -0.00959 -0.00004 -0.00032 -0.00032 -0.00064 -0.01022 D4 3.12774 -0.00001 -0.00040 0.00005 -0.00036 3.12738 D5 -0.89106 -0.00003 -0.00210 -0.00056 -0.00266 -0.89372 D6 1.65611 -0.00011 -0.00301 -0.00178 -0.00479 1.65132 D7 2.87585 -0.00005 -0.00265 -0.00145 -0.00410 2.87174 D8 -0.00667 -0.00001 -0.00063 0.00091 0.00027 -0.00640 D9 3.13433 0.00001 -0.00056 0.00061 0.00006 3.13439 D10 0.00552 0.00002 0.00113 -0.00108 0.00005 0.00557 D11 -3.13332 0.00005 -0.00011 0.00165 0.00154 -3.13178 D12 -0.00119 0.00001 0.00082 -0.00035 0.00047 -0.00072 D13 3.13162 0.00003 0.00001 0.00027 0.00028 3.13190 D14 0.00497 -0.00000 -0.00010 -0.00036 -0.00046 0.00450 D15 -3.13605 -0.00002 -0.00018 -0.00008 -0.00025 -3.13630 D16 -0.00291 -0.00002 -0.00129 0.00096 -0.00033 -0.00325 D17 3.13607 -0.00004 -0.00012 -0.00163 -0.00175 3.13432 D18 -3.13458 -0.00003 -0.00038 0.00026 -0.00012 -3.13470 D19 0.00440 -0.00006 0.00079 -0.00232 -0.00154 0.00286 D20 -0.82629 -0.00000 0.00347 -0.00082 0.00265 -0.82364 D21 -2.97850 0.00003 0.00479 -0.00124 0.00355 -2.97495 D22 1.22981 -0.00006 0.00532 -0.00246 0.00287 1.23268 D23 2.30448 0.00001 0.00248 -0.00006 0.00242 2.30690 D24 0.15227 0.00004 0.00380 -0.00048 0.00332 0.15559 D25 -1.92260 -0.00005 0.00433 -0.00170 0.00264 -1.91997 D26 -0.00432 -0.00003 -0.00046 -0.00003 -0.00048 -0.00480 D27 -3.13492 -0.00001 0.00019 -0.00054 -0.00035 -3.13527 D28 -0.00340 -0.00000 0.00020 -0.00023 -0.00003 -0.00343 D29 -3.13763 -0.00000 0.00069 -0.00055 0.00014 -3.13749 D30 1.19953 -0.00003 0.00423 -0.00219 0.00205 1.20158 D31 -1.30615 0.00008 0.00350 0.00062 0.00412 -1.30203 D32 -2.60823 0.00000 0.00424 -0.00050 0.00374 -2.60448 D33 -2.97543 -0.00007 0.00282 -0.00173 0.00109 -2.97434 D34 0.80208 0.00004 0.00209 0.00108 0.00317 0.80524 D35 -0.50001 -0.00004 0.00282 -0.00004 0.00279 -0.49722 D36 -0.87415 -0.00001 0.00234 -0.00048 0.00186 -0.87229 D37 2.90336 0.00009 0.00161 0.00233 0.00394 2.90729 D38 1.60128 0.00002 0.00235 0.00121 0.00356 1.60484 D39 -0.03786 0.00010 -0.00190 0.00312 0.00122 -0.03664 D40 -2.56364 0.00007 -0.00219 0.00353 0.00134 -2.56229 D41 2.45959 -0.00002 -0.00145 0.00043 -0.00102 2.45858 D42 -0.06619 -0.00006 -0.00174 0.00084 -0.00089 -0.06708 D43 0.07376 -0.00002 -0.00245 0.00239 -0.00007 0.07370 D44 2.66668 0.00001 -0.00112 0.00243 0.00131 2.66800 D45 -2.39517 -0.00001 -0.00317 0.00190 -0.00127 -2.39644 D46 0.19775 0.00002 -0.00184 0.00195 0.00012 0.19786 D47 -2.89261 0.00005 0.00160 0.00090 0.00250 -2.89010 D48 0.26299 0.00007 0.00144 0.00172 0.00316 0.26615 D49 -0.29690 0.00003 0.00135 0.00071 0.00206 -0.29484 D50 2.85869 0.00004 0.00119 0.00153 0.00272 2.86142 D51 2.27353 0.00006 0.00199 0.00120 0.00320 2.27673 D52 -0.85406 0.00007 0.00184 0.00202 0.00386 -0.85020 D53 0.09593 -0.00005 -0.00204 -0.00124 -0.00327 0.09266 D54 3.09189 -0.00003 -0.00024 -0.00202 -0.00226 3.08963 D55 -2.45825 -0.00003 -0.00231 -0.00043 -0.00274 -2.46098 D56 0.53771 -0.00001 -0.00052 -0.00121 -0.00172 0.53599 D57 1.26592 -0.00006 -0.00325 -0.00060 -0.00384 1.26208 D58 -2.02130 -0.00004 -0.00146 -0.00138 -0.00283 -2.02413 D59 -0.19724 -0.00002 -0.00024 -0.00101 -0.00124 -0.19848 D60 -2.55186 -0.00003 0.00085 -0.00090 -0.00005 -2.55192 D61 2.31931 0.00007 0.00081 -0.00057 0.00024 2.31955 D62 -0.03531 0.00005 0.00190 -0.00046 0.00143 -0.03388 D63 3.13678 -0.00001 0.00134 -0.00135 -0.00002 3.13676 D64 -0.20427 0.00002 0.00051 -0.00084 -0.00034 -0.20462 D65 -0.01892 -0.00003 0.00150 -0.00218 -0.00068 -0.01961 D66 2.92321 0.00001 0.00067 -0.00167 -0.00100 2.92221 D67 -2.82990 0.00009 -0.00336 0.00207 -0.00131 -2.83121 D68 0.51651 -0.00000 -0.00304 0.00022 -0.00282 0.51369 D69 0.50708 0.00003 -0.00247 0.00146 -0.00102 0.50606 D70 -2.42969 -0.00006 -0.00214 -0.00038 -0.00253 -2.43222 D71 -0.26825 -0.00008 0.00326 -0.00206 0.00119 -0.26706 D72 2.65310 0.00001 0.00300 -0.00014 0.00284 2.65594 D73 2.72614 0.00004 0.00021 0.00115 0.00137 2.72752 D74 -0.26398 0.00005 -0.00161 0.00191 0.00030 -0.26368 D75 -0.13051 0.00007 0.00373 0.00014 0.00387 -0.12663 D76 2.99875 0.00006 0.00300 0.00071 0.00372 3.00247 D77 1.18757 -0.00001 0.00422 -0.00043 0.00379 1.19136 D78 -1.96636 -0.00003 0.00350 0.00014 0.00364 -1.96272 D79 -2.74571 0.00004 0.00252 -0.00012 0.00240 -2.74331 D80 0.38355 0.00002 0.00180 0.00045 0.00224 0.38579 D81 0.00950 0.00003 0.00014 0.00038 0.00052 0.01002 D82 -3.14010 0.00003 -0.00039 0.00072 0.00034 -3.13976 D83 -3.12735 0.00000 0.00024 -0.00003 0.00021 -3.12714 D84 0.00624 0.00000 -0.00029 0.00031 0.00002 0.00626 D85 -3.01681 -0.00001 -0.00036 -0.00015 -0.00051 -3.01731 D86 0.12547 -0.00000 -0.00047 0.00011 -0.00036 0.12511 D87 0.13313 -0.00001 0.00019 -0.00051 -0.00032 0.13281 D88 -3.00777 -0.00000 0.00008 -0.00025 -0.00017 -3.00794 D89 -3.13346 0.00000 -0.00003 0.00006 0.00002 -3.13344 D90 0.01704 -0.00000 0.00008 -0.00001 0.00007 0.01711 D91 0.00745 -0.00000 0.00007 -0.00020 -0.00012 0.00732 D92 -3.12524 -0.00001 0.00018 -0.00026 -0.00007 -3.12532 D93 3.13507 -0.00000 0.00001 -0.00008 -0.00007 3.13500 D94 -0.00503 -0.00000 0.00007 -0.00017 -0.00010 -0.00513 D95 -0.00585 0.00000 -0.00010 0.00017 0.00007 -0.00578 D96 3.13723 0.00000 -0.00003 0.00008 0.00005 3.13728 D97 -0.00390 0.00000 -0.00005 0.00013 0.00009 -0.00381 D98 -3.14105 0.00000 0.00005 0.00003 0.00008 -3.14097 D99 3.12892 0.00001 -0.00015 0.00019 0.00004 3.12896 D100 -0.00823 0.00000 -0.00006 0.00008 0.00002 -0.00820 D101 -0.00132 -0.00000 0.00004 -0.00004 -0.00000 -0.00132 D102 -3.14049 -0.00000 -0.00002 -0.00007 -0.00008 -3.14057 D103 3.13585 0.00000 -0.00006 0.00007 0.00001 3.13586 D104 -0.00332 0.00000 -0.00011 0.00004 -0.00007 -0.00339 D105 0.00289 0.00000 -0.00006 0.00001 -0.00005 0.00284 D106 -3.13995 -0.00000 0.00003 -0.00009 -0.00005 -3.14000 D107 -3.14113 0.00000 -0.00000 0.00004 0.00004 -3.14109 D108 -0.00078 -0.00000 0.00009 -0.00006 0.00003 -0.00075 D109 0.00074 -0.00000 0.00009 -0.00008 0.00001 0.00076 D110 3.14083 0.00000 0.00003 0.00001 0.00004 3.14087 D111 -3.13960 0.00000 -0.00000 0.00002 0.00002 -3.13958 D112 0.00049 0.00000 -0.00007 0.00011 0.00004 0.00053 Item Value Threshold Converged? Maximum Force 0.000726 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.030415 0.000006 NO RMS Displacement 0.005661 0.000004 NO Predicted change in Energy=-1.067316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612152 5.313088 7.280786 2 9 0 -1.122178 7.946418 3.852106 3 9 0 3.878751 9.613780 3.848333 4 8 0 3.107147 5.624703 4.899249 5 1 0 3.258372 5.383570 3.963964 6 7 0 5.285164 7.438586 0.957202 7 7 0 4.364779 6.041013 2.463639 8 7 0 4.960988 7.078701 3.088097 9 7 0 2.048366 7.543461 8.475031 10 7 0 -0.370148 9.404518 15.454578 11 6 0 4.582805 6.302580 1.187328 12 6 0 5.500947 7.901054 2.177490 13 6 0 4.935383 7.173609 4.539953 14 6 0 3.532661 6.926826 5.058713 15 6 0 2.416845 8.006066 4.917061 16 6 0 1.056898 7.517268 4.583922 17 6 0 0.111051 8.377060 4.162089 18 6 0 0.345373 9.807597 4.278264 19 6 0 1.634503 10.186290 4.217393 20 6 0 2.658941 9.346038 4.357014 21 6 0 3.064436 7.579646 6.290602 22 6 0 2.280487 6.921579 7.356334 23 6 0 0.980222 5.533817 8.858725 24 6 0 1.311724 6.769275 9.344237 25 6 0 0.950078 7.319115 10.664477 26 6 0 0.331970 6.523930 11.638827 27 6 0 -0.011511 7.055093 12.871985 28 6 0 0.266828 8.399277 13.147118 29 6 0 0.889014 9.203014 12.185922 30 6 0 1.226584 8.660914 10.954467 31 6 0 -0.086335 8.955285 14.425647 32 1 0 4.221785 5.651911 0.404097 33 1 0 6.026363 8.805954 2.446430 34 1 0 0.826526 6.465002 4.695729 35 1 0 -0.478984 10.444211 4.593869 36 1 0 3.691316 8.372509 6.686324 37 1 0 0.404649 4.750540 9.329727 38 1 0 0.122277 5.478417 11.441172 39 1 0 -0.488998 6.436090 13.622921 40 1 0 1.103068 10.242777 12.405950 41 1 0 1.708170 9.274124 10.202135 42 1 0 5.314740 8.152821 4.821502 43 1 0 5.581790 6.398475 4.960592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115353 0.000000 3 F 5.951064 5.271565 0.000000 4 O 2.829105 4.937009 4.196728 0.000000 5 H 3.703555 5.076408 4.277022 0.977636 0.000000 6 N 7.615542 7.049283 3.881766 4.855272 4.167925 7 N 5.595690 5.972027 3.862418 2.772571 1.976701 8 N 5.648959 6.192055 2.859339 2.971718 2.557248 9 N 2.567306 5.620156 5.389143 4.193907 5.145771 10 N 9.353084 11.717891 12.361304 11.738549 12.703085 11 C 6.850847 6.507693 4.305890 4.051597 3.210671 12 C 6.918377 6.831704 2.890790 4.280190 3.815542 13 C 4.692288 6.145276 2.747589 2.422942 2.519597 14 C 3.351136 4.915587 2.967241 1.379135 1.911897 15 C 3.672446 3.696265 2.421589 2.479460 2.914454 16 C 3.527009 2.338396 3.591561 2.807981 3.127859 17 C 4.622499 1.342533 3.977875 4.134666 4.348087 18 C 5.551619 2.408174 3.564711 5.050705 5.306256 19 C 5.756125 3.570679 2.345341 4.841661 5.076150 20 C 5.090078 4.063339 1.348473 3.787247 4.026780 21 C 2.868253 4.858860 3.281080 2.399893 3.205246 22 C 1.743452 4.990795 4.701963 2.898710 3.850961 23 C 1.714044 5.941967 7.081779 4.495499 5.401039 24 C 2.543337 6.121524 6.699686 4.928641 5.887015 25 C 3.988966 7.148158 7.765464 6.384499 7.346525 26 C 4.700800 8.048047 9.100474 7.343850 8.292633 27 C 6.077200 9.131608 10.154177 8.679663 9.635297 28 C 6.763749 9.409127 10.049299 9.153852 10.118010 29 C 6.301969 8.664666 8.866941 8.415464 9.370304 30 C 4.985231 7.514700 7.644546 7.029989 7.983500 31 C 8.197530 10.671952 11.315259 10.585054 11.549503 32 H 7.363005 6.761026 5.260878 4.631366 3.697679 33 H 7.419999 7.335964 2.688895 4.965733 4.655900 34 H 2.937114 2.589158 4.466426 2.439007 2.760226 35 H 6.157986 2.683818 4.498365 6.015085 6.322554 36 H 3.746514 5.602149 3.103237 3.329463 4.066010 37 H 2.443907 6.522973 8.109635 5.262775 6.110309 38 H 4.422202 8.076734 9.426745 7.192191 8.108805 39 H 6.774853 9.907111 11.167699 9.470642 10.413742 40 H 7.129396 9.131989 9.018473 9.038445 9.976189 41 H 4.922734 7.077892 6.722915 6.587565 7.513609 42 H 5.274593 6.512776 2.267934 3.357215 3.554262 43 H 4.724341 6.969079 3.804687 2.593519 2.724256 6 7 8 9 10 6 N 0.000000 7 N 2.251593 0.000000 8 N 2.185251 1.349893 0.000000 9 N 8.185695 6.615131 6.141533 0.000000 10 N 15.685067 14.230151 13.666026 7.617534 0.000000 11 C 1.355277 1.320954 2.087656 7.814971 15.417787 12 C 1.322702 2.198298 1.340532 7.190773 14.594904 13 C 3.609524 2.432991 1.455180 4.894537 12.339151 14 C 4.489494 2.865571 2.438547 3.775526 11.377384 15 C 4.922375 3.697995 3.267687 3.606789 10.989188 16 C 5.571133 4.197262 4.203779 4.015523 11.125167 17 C 6.158205 5.141601 5.134305 4.800994 11.349340 18 C 6.406496 5.799625 5.492474 5.063531 11.206446 19 C 5.613025 5.264351 4.690194 5.028251 11.441333 20 C 4.700441 4.173481 3.471367 4.536535 11.503683 21 C 5.778987 4.324804 3.755515 2.409448 9.955148 22 C 7.088319 5.390560 5.042581 1.300807 8.875382 23 C 9.197539 7.253248 7.178671 2.307990 7.766022 24 C 9.304760 7.562681 7.249287 1.377507 6.863634 25 C 10.631953 8.974825 8.575939 2.459724 5.388596 26 C 11.809651 10.033985 9.739126 3.740998 4.832257 27 C 13.044688 11.336399 10.975007 4.880041 3.509730 28 C 13.217438 11.682951 11.178683 5.072938 2.596270 29 C 12.187022 10.798241 10.191374 4.227166 3.508589 30 C 10.858704 9.423710 8.850364 2.841061 4.832546 31 C 14.579177 13.091794 12.551378 6.477657 1.158040 32 H 2.151490 2.100847 3.128259 8.569812 16.176677 33 H 2.153339 3.225842 2.128418 7.332284 14.508120 34 H 5.899483 4.204906 4.478268 4.115712 11.217201 35 H 7.448793 6.883899 6.571704 5.464912 10.910903 36 H 6.019585 4.870370 4.029050 2.566335 9.718168 37 H 10.057048 8.030637 8.070844 3.351525 7.731339 38 H 11.849527 9.945424 9.785086 4.095390 5.635971 39 H 13.955873 12.175583 11.878460 5.845105 3.490080 40 H 12.507087 11.275776 10.569640 4.861278 3.488148 41 H 10.081313 8.797438 8.124669 2.468566 5.650182 42 H 3.929862 3.304796 2.069678 4.938502 12.122170 43 H 4.146920 2.800655 2.086706 5.113449 12.433246 11 12 13 14 15 11 C 0.000000 12 C 2.092493 0.000000 13 C 3.481824 2.535799 0.000000 14 C 4.059570 3.622805 1.515797 0.000000 15 C 4.637257 4.126495 2.679222 1.558804 0.000000 16 C 5.044238 5.068311 3.893929 2.589103 1.483024 17 C 5.757539 5.763349 4.986508 3.822896 2.454446 18 C 6.308316 5.884564 5.298544 4.366549 2.818612 19 C 5.740817 4.932838 4.480637 3.864574 2.419705 20 C 4.796957 3.862033 3.152000 2.666150 1.472341 21 C 5.475376 4.791407 2.594240 1.470700 1.577283 22 C 6.613657 6.176662 3.878658 2.616682 2.672967 23 C 8.509990 8.407120 6.081447 4.784925 4.869560 24 C 8.800735 8.378113 6.031213 4.829399 4.727667 25 C 10.200314 9.647695 7.308462 6.184514 5.971273 26 C 11.285053 10.868841 8.485724 7.328346 7.192049 27 C 12.577966 12.061305 9.690643 8.580491 8.371504 28 C 12.886441 12.164578 9.868179 8.846246 8.515340 29 C 11.959335 11.096565 8.885518 7.935176 7.523516 30 C 10.593534 9.791981 7.557331 6.563914 6.188361 31 C 14.286035 13.503573 11.230270 10.244571 9.878266 32 H 1.080350 3.136849 4.464313 4.875013 5.400620 33 H 3.152155 1.080387 2.870127 4.071081 4.446624 34 H 5.142459 5.500362 4.172421 2.769153 2.225529 35 H 7.374234 6.932972 6.325750 5.355499 3.799319 36 H 5.942922 4.881252 2.755354 2.182725 2.211074 37 H 9.282483 9.330193 7.024297 5.723831 5.841148 38 H 11.212354 10.982490 8.582918 7.379999 7.363293 39 H 13.430747 13.000902 10.605100 9.474187 9.311323 40 H 12.389156 11.377451 9.272558 8.419046 7.925423 41 H 9.917679 8.981392 6.847435 5.940822 5.481077 42 H 4.143228 2.662491 1.087216 2.176038 2.903182 43 H 3.904444 3.163849 1.093440 2.118422 3.550087 16 17 18 19 20 16 C 0.000000 17 C 1.346035 0.000000 18 C 2.417705 1.454249 0.000000 19 C 2.755295 2.365857 1.344979 0.000000 20 C 2.441808 2.732884 2.360473 1.332288 0.000000 21 C 2.635689 3.726784 4.050503 3.624569 2.650157 22 C 3.088411 4.126509 4.642012 4.574777 3.875196 23 C 4.713162 5.558586 6.296733 6.604207 6.133231 24 C 4.825457 5.557090 5.985760 6.169660 5.772962 25 C 6.084721 6.641104 6.880547 7.089007 6.841982 26 C 7.161280 7.706135 8.059811 8.377778 8.148858 27 C 8.369414 8.810500 9.030819 9.349638 9.213277 28 C 8.644679 8.986407 8.980318 9.208905 9.158848 29 C 7.788475 8.103662 7.949348 8.063501 8.027758 30 C 6.474609 6.889222 6.831040 6.919634 6.785825 31 C 10.011715 10.281728 10.192262 10.425215 10.443496 32 H 5.564801 6.200571 6.877897 6.464971 5.631572 33 H 5.561041 6.174007 6.052483 4.932553 3.909163 34 H 1.082975 2.110128 3.402752 3.837918 3.431157 35 H 3.305453 2.192644 1.088323 2.162194 3.332964 36 H 3.477311 4.380649 4.365039 3.689973 2.727498 37 H 5.531987 6.319995 7.148050 7.562796 7.136408 38 H 7.214729 7.835005 8.372504 8.754078 8.460405 39 H 9.233756 9.676506 9.969245 10.345879 10.209522 40 H 8.283396 8.510360 8.174519 8.205978 8.246833 41 H 5.922417 6.311709 6.101972 6.054305 5.922380 42 H 4.311565 5.250095 5.265738 4.247834 2.948353 43 H 4.676348 5.872086 6.285519 5.520957 4.194697 21 22 23 24 25 21 C 0.000000 22 C 1.477637 0.000000 23 C 3.889038 2.423583 0.000000 24 C 3.612947 2.216632 1.368200 0.000000 25 C 4.865097 3.587734 2.539476 1.475177 0.000000 26 C 6.097903 4.721715 3.021510 2.507041 1.401333 27 C 7.283626 5.974403 4.405005 3.778578 2.422283 28 C 7.450518 6.306472 5.206737 4.267390 2.792326 29 C 6.490192 5.519608 4.953945 3.765229 2.422313 30 C 5.128204 4.133105 3.772474 2.485636 1.400347 31 C 8.831688 7.727419 6.620772 5.705606 4.230556 32 H 6.301314 7.329003 9.055518 9.468002 10.897662 33 H 5.005448 6.456750 8.791357 8.599746 9.773212 34 H 2.965517 3.066151 4.268637 4.683655 6.030815 35 H 4.862145 5.258785 6.665602 6.267199 6.975724 36 H 1.085452 2.131794 4.486371 3.911178 4.944666 37 H 4.930983 3.482307 1.080116 2.213207 2.945612 38 H 6.292840 4.840092 2.721796 2.734636 2.162563 39 H 8.227850 6.868469 5.066584 4.654111 3.406327 40 H 6.952461 6.157539 5.896796 4.634958 3.406454 41 H 4.473344 3.736389 4.040366 2.677206 2.147213 42 H 2.747846 4.141017 6.476604 6.196247 7.340688 43 H 3.082396 4.112398 6.092413 6.130848 7.405042 26 27 28 29 30 26 C 0.000000 27 C 1.385926 0.000000 28 C 2.407511 1.400000 0.000000 29 C 2.790539 2.428002 1.398931 0.000000 30 C 2.415654 2.790773 2.407759 1.387195 0.000000 31 C 3.721939 2.455646 1.438231 2.455411 3.722836 32 H 11.921000 13.241524 13.622565 12.748690 11.372582 33 H 11.051422 12.174303 12.159044 11.018518 9.769627 34 H 6.960939 8.240248 8.687960 7.975187 6.644838 35 H 8.102943 8.957224 8.825875 7.813531 6.822486 36 H 6.263364 7.328636 7.312297 6.228018 4.937117 37 H 2.912411 4.246380 5.282494 5.311966 4.313511 38 H 1.084498 2.133314 3.385641 3.874940 3.403624 39 H 2.149030 1.084003 2.156795 3.408776 3.874753 40 H 3.874647 3.408930 2.155718 1.084129 2.150430 41 H 3.394345 3.874210 3.393486 2.147437 1.083492 42 H 8.599838 9.715155 9.739509 8.655903 7.388128 43 H 8.495598 9.711143 9.963495 9.060518 7.746805 31 32 33 34 35 31 C 0.000000 32 H 15.035826 0.000000 33 H 13.449500 4.168407 0.000000 34 H 10.084946 5.532360 6.130066 0.000000 35 H 9.951630 7.913125 7.043786 4.189132 0.000000 36 H 8.631767 6.866544 4.859736 3.975937 5.105068 37 H 6.624903 9.749353 9.768820 4.958962 7.458354 38 H 4.586853 11.775105 11.262155 6.853490 8.479751 39 H 2.674482 14.055025 13.152192 9.023646 9.878710 40 H 2.674228 13.222969 11.202470 8.590434 7.973210 41 H 4.599996 10.744312 8.889148 6.244115 6.132324 42 H 11.047859 5.192549 2.563973 4.796730 6.234543 43 H 11.324849 4.813379 3.509218 4.763099 7.296262 36 37 38 39 40 36 H 0.000000 37 H 5.559534 0.000000 38 H 6.612290 2.251164 0.000000 39 H 8.327131 4.697999 2.459842 0.000000 40 H 6.550652 6.333687 4.959019 4.301925 0.000000 41 H 4.136025 4.787805 4.296238 4.958202 2.482183 42 H 2.482203 7.483891 8.828032 10.681551 8.923561 43 H 3.232469 6.971932 8.523539 10.577893 9.501103 41 42 43 41 H 0.000000 42 H 6.573879 0.000000 43 H 7.123768 1.779998 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3271309 0.0637746 0.0618618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.0528788071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.007426 -0.003471 0.002086 Rot= 1.000000 0.000055 0.000042 -0.000194 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2857 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2492 1751. Error on total polarization charges = 0.01012 SCF Done: E(RM062X) = -1754.22386016 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051722 0.000101479 0.000019012 2 9 0.000402696 0.000210430 0.000034629 3 9 0.000400393 0.000106948 -0.000009534 4 8 -0.000035046 -0.000160285 0.000267251 5 1 -0.000024345 0.000037617 -0.000230331 6 7 -0.000041132 -0.000109587 0.000653945 7 7 0.000014337 -0.000152310 -0.000280718 8 7 0.000009147 0.000353683 0.000448097 9 7 0.000095816 -0.000056777 -0.000301317 10 7 -0.000009388 -0.000062598 -0.000010436 11 6 -0.000165080 -0.000179525 -0.000309662 12 6 0.000220129 0.000198724 -0.000523878 13 6 0.000349683 -0.000099519 -0.000158780 14 6 -0.000244026 0.000297605 0.000173119 15 6 -0.000096907 -0.000092424 -0.000001324 16 6 0.000413919 -0.000008865 0.000092673 17 6 -0.000792818 -0.000123992 -0.000196570 18 6 0.000171972 -0.000135090 0.000167552 19 6 0.000140641 -0.000026147 -0.000221724 20 6 -0.000551902 0.000032243 0.000165874 21 6 0.000081791 -0.000090148 -0.000217949 22 6 0.000029353 0.000323880 0.000057992 23 6 -0.000063297 -0.000167156 0.000036846 24 6 -0.000145484 -0.000149911 0.000099125 25 6 -0.000044547 -0.000251689 -0.000026939 26 6 -0.000081931 0.000000665 0.000214354 27 6 0.000042913 -0.000244575 -0.000255905 28 6 -0.000057415 0.000150313 0.000232607 29 6 0.000099883 -0.000133552 -0.000313776 30 6 0.000035768 0.000475986 0.000238845 31 6 0.000066653 0.000033528 -0.000145358 32 1 -0.000011533 -0.000028749 0.000007859 33 1 -0.000026186 0.000004370 0.000016818 34 1 -0.000026332 0.000010052 0.000100336 35 1 -0.000088496 -0.000001433 0.000013165 36 1 0.000032168 -0.000061335 0.000010405 37 1 -0.000028567 0.000030500 0.000102075 38 1 -0.000009949 -0.000018840 -0.000018156 39 1 -0.000015861 -0.000022258 0.000021837 40 1 0.000006294 0.000052589 0.000019938 41 1 -0.000017863 -0.000034608 0.000026786 42 1 0.000032560 -0.000024031 0.000010003 43 1 -0.000119733 0.000014793 -0.000008788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792818 RMS 0.000193282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444887 RMS 0.000101583 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -9.13D-06 DEPred=-1.07D-05 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.6008D-01 6.5818D-02 Trust test= 8.56D-01 RLast= 2.19D-02 DXMaxT set to 3.33D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00295 0.01018 0.01057 0.01103 0.01144 Eigenvalues --- 0.01438 0.01573 0.01574 0.01649 0.01666 Eigenvalues --- 0.01768 0.01787 0.01849 0.01915 0.02048 Eigenvalues --- 0.02091 0.02100 0.02122 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02310 0.02336 0.02381 0.02465 0.02506 Eigenvalues --- 0.02540 0.02563 0.02581 0.02786 0.02901 Eigenvalues --- 0.03410 0.04634 0.05342 0.05767 0.06704 Eigenvalues --- 0.07872 0.09176 0.09249 0.11225 0.12732 Eigenvalues --- 0.13604 0.15564 0.15755 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16061 Eigenvalues --- 0.16275 0.17877 0.18033 0.20433 0.20964 Eigenvalues --- 0.21934 0.22332 0.22921 0.23232 0.23245 Eigenvalues --- 0.23770 0.24077 0.24254 0.24495 0.24703 Eigenvalues --- 0.24876 0.24961 0.25000 0.25906 0.26472 Eigenvalues --- 0.29299 0.29840 0.30391 0.31160 0.32223 Eigenvalues --- 0.33171 0.33402 0.33747 0.34564 0.34897 Eigenvalues --- 0.35016 0.35083 0.35126 0.35211 0.35305 Eigenvalues --- 0.35361 0.35418 0.35441 0.35609 0.35627 Eigenvalues --- 0.35918 0.35946 0.36037 0.40043 0.41233 Eigenvalues --- 0.41884 0.42480 0.43977 0.45657 0.46266 Eigenvalues --- 0.46766 0.46957 0.47922 0.48683 0.49116 Eigenvalues --- 0.49695 0.50938 0.51916 0.52730 0.54281 Eigenvalues --- 0.54767 0.56782 0.57287 0.58544 0.61596 Eigenvalues --- 0.62804 0.64575 1.29605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.44069073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64372 -0.31070 -0.15257 -0.17367 -0.04972 RFO-DIIS coefs: -0.04538 0.08832 Iteration 1 RMS(Cart)= 0.00577558 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29465 0.00005 -0.00042 0.00022 -0.00020 3.29444 R2 3.23907 0.00003 0.00035 -0.00014 0.00021 3.23928 R3 2.53702 -0.00044 -0.00052 -0.00013 -0.00065 2.53637 R4 2.54824 0.00039 0.00060 0.00015 0.00076 2.54900 R5 1.84746 0.00021 0.00166 -0.00065 0.00101 1.84847 R6 2.60619 0.00013 -0.00063 0.00040 -0.00023 2.60596 R7 2.56110 -0.00001 -0.00089 0.00045 -0.00044 2.56067 R8 2.49954 -0.00023 -0.00100 0.00040 -0.00060 2.49895 R9 2.55093 0.00042 -0.00011 0.00066 0.00055 2.55148 R10 2.49624 -0.00009 0.00033 -0.00028 0.00005 2.49629 R11 2.53324 0.00020 0.00059 -0.00014 0.00045 2.53368 R12 2.74989 -0.00002 -0.00060 0.00040 -0.00020 2.74969 R13 2.45817 -0.00019 -0.00036 0.00003 -0.00033 2.45784 R14 2.60311 0.00030 -0.00087 0.00095 0.00008 2.60320 R15 2.18838 -0.00003 -0.00029 0.00015 -0.00014 2.18824 R16 2.04157 0.00002 0.00015 -0.00005 0.00010 2.04167 R17 2.04163 -0.00001 0.00022 -0.00013 0.00009 2.04173 R18 2.86444 0.00029 -0.00034 0.00089 0.00055 2.86499 R19 2.05454 -0.00001 0.00020 -0.00017 0.00003 2.05457 R20 2.06630 -0.00008 0.00068 -0.00058 0.00011 2.06641 R21 2.94571 -0.00000 0.00108 -0.00026 0.00082 2.94653 R22 2.77922 -0.00011 -0.00014 -0.00058 -0.00072 2.77850 R23 2.80251 -0.00014 -0.00055 -0.00030 -0.00086 2.80165 R24 2.78232 0.00001 -0.00055 -0.00011 -0.00066 2.78167 R25 2.98063 -0.00013 0.00153 -0.00043 0.00110 2.98173 R26 2.54364 0.00022 0.00012 0.00029 0.00041 2.54405 R27 2.04653 0.00001 0.00006 -0.00003 0.00003 2.04656 R28 2.74813 -0.00005 -0.00107 0.00006 -0.00100 2.74713 R29 2.54164 0.00007 0.00048 0.00022 0.00070 2.54234 R30 2.05663 0.00007 0.00026 0.00004 0.00029 2.05693 R31 2.51766 -0.00012 0.00055 -0.00003 0.00053 2.51819 R32 2.79233 -0.00000 -0.00017 0.00007 -0.00010 2.79223 R33 2.05121 -0.00002 0.00033 -0.00025 0.00008 2.05129 R34 2.58552 -0.00005 -0.00002 -0.00002 -0.00004 2.58548 R35 2.04112 0.00004 0.00012 0.00001 0.00013 2.04126 R36 2.78768 -0.00003 -0.00015 0.00004 -0.00011 2.78757 R37 2.64814 0.00005 -0.00053 0.00040 -0.00013 2.64801 R38 2.64627 0.00031 -0.00072 0.00093 0.00021 2.64648 R39 2.61902 -0.00023 0.00019 -0.00048 -0.00029 2.61873 R40 2.04940 0.00002 0.00036 -0.00017 0.00019 2.04960 R41 2.64562 0.00020 -0.00046 0.00060 0.00014 2.64576 R42 2.04847 0.00003 0.00018 -0.00004 0.00014 2.04861 R43 2.64360 0.00009 -0.00030 0.00032 0.00002 2.64362 R44 2.71786 -0.00016 0.00068 -0.00070 -0.00002 2.71784 R45 2.62142 -0.00029 0.00037 -0.00066 -0.00028 2.62113 R46 2.04871 0.00006 0.00016 0.00002 0.00018 2.04889 R47 2.04750 -0.00004 0.00029 -0.00027 0.00002 2.04753 A1 1.55343 0.00017 -0.00090 0.00106 0.00016 1.55359 A2 1.87106 -0.00012 -0.00084 -0.00013 -0.00097 1.87008 A3 1.79360 0.00043 -0.00035 0.00143 0.00108 1.79468 A4 1.79451 0.00014 -0.00048 0.00100 0.00052 1.79502 A5 1.91265 -0.00014 -0.00043 -0.00002 -0.00044 1.91221 A6 2.09891 -0.00013 0.00022 -0.00019 0.00003 2.09894 A7 2.27158 0.00027 0.00021 0.00023 0.00043 2.27201 A8 1.94916 0.00005 0.00012 0.00007 0.00019 1.94935 A9 1.99937 -0.00027 0.00071 -0.00152 -0.00081 1.99856 A10 2.15905 0.00016 -0.00074 0.00114 0.00040 2.15945 A11 2.12476 0.00010 0.00003 0.00038 0.00042 2.12518 A12 1.92463 -0.00017 0.00055 -0.00090 -0.00035 1.92428 A13 2.21660 0.00010 -0.00103 0.00098 -0.00005 2.21655 A14 2.14195 0.00006 0.00047 -0.00007 0.00039 2.14234 A15 1.92529 -0.00002 -0.00048 0.00020 -0.00029 1.92501 A16 1.88701 0.00003 -0.00050 0.00042 -0.00007 1.88694 A17 1.90411 0.00001 0.00015 0.00011 0.00026 1.90437 A18 1.96157 0.00005 -0.00070 0.00072 0.00003 1.96160 A19 1.87549 -0.00008 0.00076 -0.00105 -0.00029 1.87520 A20 1.90983 0.00001 0.00081 -0.00043 0.00038 1.91021 A21 1.98195 -0.00008 -0.00104 0.00048 -0.00056 1.98139 A22 2.00681 -0.00008 0.00105 -0.00106 -0.00000 2.00680 A23 2.00173 -0.00006 0.00079 -0.00080 -0.00000 2.00173 A24 2.11601 0.00016 -0.00125 0.00084 -0.00041 2.11560 A25 2.10484 0.00012 0.00088 0.00019 0.00107 2.10591 A26 2.03602 -0.00010 -0.00087 -0.00032 -0.00119 2.03484 A27 2.14954 0.00008 -0.00026 0.00028 0.00003 2.14957 A28 1.94475 0.00004 0.00116 -0.00002 0.00113 1.94589 A29 2.07489 -0.00008 0.00011 -0.00022 -0.00011 2.07478 A30 2.10572 0.00004 -0.00060 0.00035 -0.00025 2.10547 A31 2.09930 0.00006 -0.00089 0.00063 -0.00027 2.09903 A32 2.08533 -0.00004 0.00091 -0.00057 0.00034 2.08567 A33 2.09847 -0.00002 -0.00003 -0.00006 -0.00009 2.09838 A34 2.10941 0.00018 -0.00034 0.00067 0.00033 2.10974 A35 2.07373 -0.00000 -0.00038 0.00014 -0.00023 2.07349 A36 2.08298 -0.00018 0.00047 -0.00058 -0.00012 2.08286 A37 2.01285 0.00011 0.00268 -0.00034 0.00234 2.01518 A38 2.06750 -0.00011 -0.00119 0.00002 -0.00116 2.06634 A39 2.18270 0.00000 -0.00142 0.00069 -0.00072 2.18198 A40 2.15878 -0.00004 -0.00309 0.00045 -0.00265 2.15613 A41 2.06341 -0.00004 -0.00076 -0.00004 -0.00080 2.06261 A42 2.13035 0.00003 -0.00093 0.00022 -0.00071 2.12964 A43 2.07992 0.00001 0.00193 -0.00003 0.00190 2.08182 A44 2.18383 -0.00012 0.00044 -0.00071 -0.00027 2.18356 A45 2.03279 0.00007 0.00102 -0.00062 0.00040 2.03319 A46 2.13016 -0.00013 -0.00009 -0.00070 -0.00079 2.12938 A47 1.93598 0.00009 -0.00131 0.00106 -0.00026 1.93572 A48 1.94848 0.00005 -0.00038 0.00076 0.00037 1.94885 A49 1.99317 -0.00011 0.00068 -0.00079 -0.00011 1.99306 A50 2.19321 -0.00014 0.00022 -0.00053 -0.00030 2.19291 A51 2.09674 0.00025 -0.00091 0.00131 0.00041 2.09715 A52 1.93225 -0.00016 0.00070 -0.00094 -0.00025 1.93200 A53 2.09962 0.00019 -0.00016 0.00080 0.00064 2.10026 A54 2.25131 -0.00003 -0.00054 0.00015 -0.00039 2.25092 A55 1.99670 0.00005 -0.00060 0.00061 0.00000 1.99671 A56 2.07870 0.00003 -0.00036 0.00028 -0.00008 2.07862 A57 2.20775 -0.00008 0.00096 -0.00089 0.00007 2.20783 A58 2.11637 -0.00007 0.00087 -0.00077 0.00010 2.11647 A59 2.08756 0.00001 -0.00039 0.00025 -0.00014 2.08743 A60 2.07926 0.00006 -0.00048 0.00051 0.00003 2.07929 A61 2.10656 -0.00004 0.00032 -0.00033 -0.00001 2.10656 A62 2.10089 0.00001 -0.00063 0.00041 -0.00022 2.10067 A63 2.07570 0.00003 0.00031 -0.00008 0.00023 2.07593 A64 2.08698 -0.00000 0.00060 -0.00039 0.00022 2.08719 A65 2.10215 -0.00000 0.00052 -0.00032 0.00020 2.10235 A66 2.09405 0.00000 -0.00113 0.00071 -0.00042 2.09364 A67 2.10021 0.00003 -0.00130 0.00090 -0.00040 2.09981 A68 2.09100 -0.00001 0.00056 -0.00043 0.00012 2.09113 A69 2.09197 -0.00002 0.00074 -0.00047 0.00027 2.09225 A70 2.08709 0.00000 0.00094 -0.00057 0.00037 2.08746 A71 2.09369 -0.00001 -0.00113 0.00067 -0.00046 2.09323 A72 2.10240 0.00001 0.00019 -0.00010 0.00009 2.10249 A73 2.10625 -0.00005 -0.00009 -0.00013 -0.00021 2.10604 A74 2.07861 0.00002 -0.00085 0.00059 -0.00025 2.07836 A75 2.09832 0.00004 0.00093 -0.00047 0.00047 2.09879 A76 3.14308 -0.00011 -0.00119 -0.00002 -0.00121 3.14187 A77 3.14149 0.00000 -0.00000 0.00010 0.00010 3.14159 D1 0.00884 -0.00001 0.00026 -0.00020 0.00006 0.00890 D2 3.13859 -0.00001 0.00042 -0.00107 -0.00065 3.13794 D3 -0.01022 0.00001 -0.00024 0.00032 0.00009 -0.01014 D4 3.12738 0.00001 -0.00052 0.00050 -0.00001 3.12737 D5 -0.89372 -0.00006 -0.00400 -0.00096 -0.00496 -0.89868 D6 1.65132 -0.00001 -0.00627 -0.00026 -0.00653 1.64479 D7 2.87174 -0.00009 -0.00522 -0.00086 -0.00607 2.86567 D8 -0.00640 -0.00003 0.00027 -0.00094 -0.00067 -0.00706 D9 3.13439 0.00001 -0.00008 0.00036 0.00028 3.13467 D10 0.00557 0.00001 0.00016 0.00018 0.00034 0.00591 D11 -3.13178 0.00001 0.00299 -0.00163 0.00136 -3.13042 D12 -0.00072 -0.00002 0.00064 -0.00109 -0.00045 -0.00117 D13 3.13190 0.00002 0.00009 0.00090 0.00099 3.13289 D14 0.00450 0.00003 -0.00057 0.00127 0.00070 0.00520 D15 -3.13630 -0.00001 -0.00022 -0.00001 -0.00023 -3.13653 D16 -0.00325 0.00001 -0.00052 0.00059 0.00007 -0.00318 D17 3.13432 0.00001 -0.00321 0.00231 -0.00090 3.13341 D18 -3.13470 -0.00004 0.00010 -0.00166 -0.00156 -3.13626 D19 0.00286 -0.00004 -0.00259 0.00007 -0.00253 0.00033 D20 -0.82364 0.00003 0.00439 -0.00181 0.00257 -0.82107 D21 -2.97495 -0.00004 0.00589 -0.00311 0.00277 -2.97218 D22 1.23268 -0.00007 0.00512 -0.00291 0.00221 1.23489 D23 2.30690 0.00008 0.00371 0.00064 0.00434 2.31124 D24 0.15559 0.00001 0.00521 -0.00067 0.00454 0.16013 D25 -1.91997 -0.00003 0.00444 -0.00046 0.00398 -1.91599 D26 -0.00480 0.00000 -0.00021 0.00002 -0.00019 -0.00500 D27 -3.13527 0.00001 -0.00037 0.00085 0.00048 -3.13479 D28 -0.00343 0.00000 0.00002 0.00024 0.00027 -0.00316 D29 -3.13749 -0.00001 0.00032 -0.00033 -0.00001 -3.13750 D30 1.20158 -0.00005 0.00237 -0.00035 0.00202 1.20360 D31 -1.30203 -0.00001 0.00393 -0.00038 0.00355 -1.29847 D32 -2.60448 -0.00010 0.00357 -0.00084 0.00273 -2.60175 D33 -2.97434 0.00001 0.00093 0.00081 0.00174 -2.97260 D34 0.80524 0.00005 0.00249 0.00079 0.00328 0.80852 D35 -0.49722 -0.00004 0.00212 0.00033 0.00245 -0.49476 D36 -0.87229 -0.00000 0.00201 0.00002 0.00204 -0.87025 D37 2.90729 0.00004 0.00357 0.00000 0.00357 2.91087 D38 1.60484 -0.00005 0.00321 -0.00046 0.00275 1.60759 D39 -0.03664 0.00000 0.00019 -0.00038 -0.00019 -0.03683 D40 -2.56229 -0.00004 -0.00026 -0.00025 -0.00050 -2.56280 D41 2.45858 -0.00004 -0.00210 0.00017 -0.00193 2.45664 D42 -0.06708 -0.00008 -0.00254 0.00030 -0.00224 -0.06932 D43 0.07370 -0.00002 -0.00123 0.00031 -0.00092 0.07278 D44 2.66800 -0.00002 0.00096 -0.00069 0.00028 2.66828 D45 -2.39644 0.00003 -0.00179 0.00035 -0.00145 -2.39789 D46 0.19786 0.00004 0.00040 -0.00065 -0.00025 0.19761 D47 -2.89010 -0.00002 0.00332 0.00075 0.00407 -2.88604 D48 0.26615 -0.00001 0.00427 0.00064 0.00492 0.27106 D49 -0.29484 0.00004 0.00332 0.00076 0.00408 -0.29076 D50 2.86142 0.00006 0.00427 0.00065 0.00492 2.86634 D51 2.27673 0.00006 0.00423 0.00104 0.00527 2.28200 D52 -0.85020 0.00008 0.00518 0.00094 0.00611 -0.84408 D53 0.09266 -0.00009 -0.00445 -0.00283 -0.00727 0.08538 D54 3.08963 -0.00004 -0.00267 -0.00167 -0.00434 3.08530 D55 -2.46098 -0.00009 -0.00427 -0.00261 -0.00687 -2.46786 D56 0.53599 -0.00004 -0.00249 -0.00145 -0.00394 0.53205 D57 1.26208 -0.00006 -0.00547 -0.00269 -0.00815 1.25393 D58 -2.02413 -0.00002 -0.00369 -0.00153 -0.00521 -2.02935 D59 -0.19848 -0.00001 -0.00199 0.00029 -0.00170 -0.20018 D60 -2.55192 -0.00005 0.00042 -0.00149 -0.00107 -2.55299 D61 2.31955 0.00001 -0.00039 0.00046 0.00007 2.31962 D62 -0.03388 -0.00003 0.00201 -0.00132 0.00069 -0.03319 D63 3.13676 -0.00003 0.00109 -0.00200 -0.00091 3.13584 D64 -0.20462 -0.00001 -0.00039 -0.00069 -0.00108 -0.20570 D65 -0.01961 -0.00004 0.00014 -0.00190 -0.00176 -0.02137 D66 2.92221 -0.00002 -0.00134 -0.00059 -0.00193 2.92027 D67 -2.83121 0.00006 -0.00374 0.00233 -0.00142 -2.83263 D68 0.51369 -0.00000 -0.00402 0.00042 -0.00360 0.51009 D69 0.50606 0.00002 -0.00230 0.00099 -0.00132 0.50474 D70 -2.43222 -0.00004 -0.00258 -0.00092 -0.00350 -2.43572 D71 -0.26706 -0.00007 0.00296 -0.00184 0.00112 -0.26594 D72 2.65594 -0.00002 0.00334 0.00011 0.00345 2.65939 D73 2.72752 0.00009 0.00150 0.00319 0.00469 2.73220 D74 -0.26368 0.00005 -0.00037 0.00200 0.00163 -0.26205 D75 -0.12663 0.00005 0.00556 -0.00007 0.00549 -0.12115 D76 3.00247 0.00003 0.00573 -0.00100 0.00473 3.00720 D77 1.19136 -0.00002 0.00587 -0.00067 0.00520 1.19656 D78 -1.96272 -0.00003 0.00604 -0.00160 0.00444 -1.95828 D79 -2.74331 0.00004 0.00308 0.00123 0.00432 -2.73899 D80 0.38579 0.00002 0.00326 0.00030 0.00356 0.38935 D81 0.01002 -0.00001 0.00018 -0.00039 -0.00022 0.00981 D82 -3.13976 0.00000 -0.00015 0.00024 0.00008 -3.13967 D83 -3.12714 -0.00001 0.00049 -0.00059 -0.00011 -3.12725 D84 0.00626 0.00000 0.00015 0.00004 0.00019 0.00646 D85 -3.01731 -0.00000 -0.00060 -0.00010 -0.00070 -3.01801 D86 0.12511 0.00000 -0.00050 -0.00001 -0.00051 0.12460 D87 0.13281 -0.00001 -0.00025 -0.00076 -0.00101 0.13180 D88 -3.00794 -0.00001 -0.00015 -0.00067 -0.00082 -3.00877 D89 -3.13344 0.00000 -0.00006 0.00012 0.00005 -3.13339 D90 0.01711 -0.00000 0.00019 -0.00024 -0.00005 0.01706 D91 0.00732 -0.00000 -0.00016 0.00003 -0.00014 0.00719 D92 -3.12532 -0.00001 0.00009 -0.00033 -0.00023 -3.12555 D93 3.13500 -0.00000 -0.00003 -0.00005 -0.00008 3.13492 D94 -0.00513 -0.00000 -0.00006 -0.00008 -0.00013 -0.00526 D95 -0.00578 0.00000 0.00007 0.00004 0.00011 -0.00567 D96 3.13728 0.00000 0.00004 0.00001 0.00005 3.13733 D97 -0.00381 0.00000 0.00010 0.00001 0.00011 -0.00370 D98 -3.14097 -0.00000 0.00021 -0.00021 0.00001 -3.14097 D99 3.12896 0.00001 -0.00016 0.00036 0.00020 3.12916 D100 -0.00820 0.00000 -0.00004 0.00015 0.00010 -0.00810 D101 -0.00132 -0.00000 0.00006 -0.00011 -0.00005 -0.00137 D102 -3.14057 -0.00000 -0.00010 -0.00002 -0.00012 -3.14069 D103 3.13586 0.00000 -0.00005 0.00010 0.00005 3.13591 D104 -0.00339 0.00000 -0.00021 0.00019 -0.00001 -0.00341 D105 0.00284 0.00000 -0.00015 0.00018 0.00002 0.00286 D106 -3.14000 -0.00000 -0.00009 0.00003 -0.00006 -3.14006 D107 -3.14109 0.00000 0.00000 0.00008 0.00009 -3.14101 D108 -0.00075 -0.00000 0.00007 -0.00006 0.00001 -0.00074 D109 0.00076 -0.00000 0.00009 -0.00014 -0.00005 0.00071 D110 3.14087 -0.00000 0.00012 -0.00011 0.00001 3.14087 D111 -3.13958 0.00000 0.00002 0.00001 0.00003 -3.13955 D112 0.00053 0.00000 0.00005 0.00004 0.00008 0.00061 Item Value Threshold Converged? Maximum Force 0.000445 0.000002 NO RMS Force 0.000102 0.000001 NO Maximum Displacement 0.032366 0.000006 NO RMS Displacement 0.005776 0.000004 NO Predicted change in Energy=-6.420716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621287 5.309639 7.284710 2 9 0 -1.118083 7.946117 3.852486 3 9 0 3.885162 9.614948 3.859613 4 8 0 3.108065 5.623940 4.900824 5 1 0 3.252951 5.385765 3.963224 6 7 0 5.278621 7.441022 0.955087 7 7 0 4.354548 6.045995 2.460485 8 7 0 4.957436 7.079652 3.085846 9 7 0 2.050425 7.542463 8.476245 10 7 0 -0.379954 9.406731 15.450902 11 6 0 4.570572 6.308589 1.184019 12 6 0 5.499714 7.900734 2.175123 13 6 0 4.936740 7.171022 4.537901 14 6 0 3.534836 6.925517 5.060317 15 6 0 2.419496 8.006071 4.920184 16 6 0 1.059849 7.517088 4.588108 17 6 0 0.114830 8.376389 4.162742 18 6 0 0.349814 9.806552 4.275478 19 6 0 1.638860 10.187249 4.217177 20 6 0 2.662205 9.345947 4.361086 21 6 0 3.069073 7.577908 6.292912 22 6 0 2.285249 6.919898 7.358698 23 6 0 0.987097 5.530602 8.861831 24 6 0 1.314814 6.767639 9.345827 25 6 0 0.950619 7.318470 10.664888 26 6 0 0.332796 6.523559 11.639544 27 6 0 -0.013070 7.055749 12.871418 28 6 0 0.262313 8.400880 13.145266 29 6 0 0.884163 9.204228 12.183510 30 6 0 1.224268 8.661311 10.953282 31 6 0 -0.093552 8.957938 14.422578 32 1 0 4.204658 5.661132 0.400324 33 1 0 6.029768 8.803055 2.443823 34 1 0 0.828199 6.465535 4.704075 35 1 0 -0.476313 10.443970 4.585317 36 1 0 3.696788 8.370329 6.688317 37 1 0 0.413034 4.746695 9.333790 38 1 0 0.125203 5.477348 11.442808 39 1 0 -0.490384 6.437055 13.622827 40 1 0 1.095857 10.244774 12.402591 41 1 0 1.705630 9.274126 10.200465 42 1 0 5.318701 8.148928 4.820538 43 1 0 5.582715 6.393442 4.954817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122043 0.000000 3 F 5.949127 5.274231 0.000000 4 O 2.827050 4.934760 4.197160 0.000000 5 H 3.701405 5.066913 4.277431 0.978168 0.000000 6 N 7.614658 7.040445 3.886380 4.856124 4.168489 7 N 5.593397 5.958005 3.862034 2.772563 1.976776 8 N 5.647416 6.184694 2.859408 2.972107 2.558186 9 N 2.566986 5.619745 5.382820 4.193206 5.144393 10 N 9.352958 11.713304 12.352836 11.737970 12.701690 11 C 6.849424 6.493305 4.308201 4.052444 3.211184 12 C 6.918371 6.827214 2.895309 4.281732 3.817109 13 C 4.690622 6.142593 2.745663 2.422649 2.520425 14 C 3.349724 4.914279 2.966051 1.379012 1.911520 15 C 3.674080 3.695679 2.421048 2.479728 2.911430 16 C 3.529831 2.338503 3.593622 2.806598 3.121332 17 C 4.628288 1.342188 3.980116 4.132820 4.339520 18 C 5.558268 2.407252 3.564877 5.049085 5.298024 19 C 5.762043 3.571611 2.345475 4.842492 5.071885 20 C 5.091450 4.063100 1.348874 3.787274 4.023719 21 C 2.867890 4.860405 3.276657 2.399463 3.204177 22 C 1.743345 4.992927 4.697512 2.897876 3.849579 23 C 1.714156 5.946431 7.078337 4.494084 5.399206 24 C 2.543205 6.122467 6.694207 4.927662 5.885437 25 C 3.988834 7.147188 7.758681 6.383607 7.344956 26 C 4.700892 8.047794 9.094137 7.343145 8.291427 27 C 6.077115 9.129893 10.146839 8.678821 9.633881 28 C 6.763778 9.405746 10.041034 9.153170 10.116557 29 C 6.301540 8.660127 8.857875 8.414376 9.368293 30 C 4.984952 7.511286 7.636093 7.028980 7.981583 31 C 8.197556 10.667723 11.306550 10.584409 11.548056 32 H 7.361531 6.743157 5.263214 4.632321 3.698085 33 H 7.421108 7.335561 2.694989 4.967894 4.658021 34 H 2.936794 2.589468 4.469557 2.438192 2.755754 35 H 6.168306 2.681078 4.498487 6.014981 6.315048 36 H 3.745826 5.604006 3.096148 3.329322 4.065802 37 H 2.444485 6.528807 8.106922 5.261553 6.108725 38 H 4.422236 8.077968 9.421352 7.191419 8.107735 39 H 6.775098 9.906102 11.160859 9.470129 10.412767 40 H 7.129119 9.126316 9.008850 9.037566 9.974264 41 H 4.921981 7.073458 6.713638 6.586113 7.511107 42 H 5.273004 6.512331 2.264426 3.356921 3.554909 43 H 4.721859 6.966106 3.802533 2.592092 2.725155 6 7 8 9 10 6 N 0.000000 7 N 2.250829 0.000000 8 N 2.184921 1.350184 0.000000 9 N 8.185313 6.613454 6.141768 0.000000 10 N 15.684774 14.228879 13.667394 7.617616 0.000000 11 C 1.355046 1.320979 2.088336 7.813459 15.415905 12 C 1.322386 2.198384 1.340768 7.192364 14.597426 13 C 3.609202 2.433164 1.455074 4.896870 12.343388 14 C 4.489927 2.864370 2.438460 3.775270 11.377445 15 C 4.920962 3.692756 3.265607 3.605096 10.986118 16 C 5.568003 4.188787 4.199920 4.012418 11.119536 17 C 6.150504 5.128706 5.127579 4.800861 11.345879 18 C 6.396395 5.785662 5.484651 5.066026 11.206360 19 C 5.606322 5.254608 4.685085 5.030302 11.440341 20 C 4.698425 4.167252 3.468489 4.534464 11.499671 21 C 5.778686 4.322812 3.754923 2.409532 9.955359 22 C 7.087883 5.388711 5.042160 1.300631 8.875326 23 C 9.196927 7.251385 7.178102 2.308014 7.765892 24 C 9.304285 7.560998 7.249374 1.377552 6.863598 25 C 10.631409 8.973191 8.576334 2.459655 5.388617 26 C 11.809341 10.032830 9.739727 3.740972 4.831889 27 C 13.044131 11.335044 10.975606 4.879799 3.509339 28 C 13.216850 11.681456 11.179524 5.072867 2.596190 29 C 12.185960 10.796074 10.191804 4.226753 3.509252 30 C 10.857752 9.421578 8.850692 2.840786 4.832988 31 C 14.578566 13.090328 12.552368 6.477583 1.157969 32 H 2.151551 2.101155 3.129042 8.567417 16.173067 33 H 2.153065 3.226146 2.128898 7.335829 14.513203 34 H 5.900232 4.200577 4.477321 4.108878 11.207344 35 H 7.437441 6.869812 6.564501 5.471971 10.915406 36 H 6.019612 4.869265 4.029006 2.567598 9.719920 37 H 10.056639 8.029074 8.070383 3.351529 7.730707 38 H 11.849304 9.944488 9.785534 4.095323 5.635606 39 H 13.955680 12.174736 11.879380 5.845079 3.488987 40 H 12.506074 11.273610 10.570314 4.861057 3.488916 41 H 10.079858 8.794595 8.124517 2.467889 5.651047 42 H 3.929942 3.304809 2.069546 4.941014 12.126887 43 H 4.145809 2.801929 2.086842 5.118377 12.441911 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.482297 2.536167 0.000000 14 C 4.059438 3.624382 1.516089 0.000000 15 C 4.633304 4.127251 2.679545 1.559236 0.000000 16 C 5.037208 5.067750 3.892630 2.588146 1.482572 17 C 5.744756 5.759675 4.984422 3.821925 2.454045 18 C 6.293462 5.879210 5.296676 4.365856 2.817971 19 C 5.730531 4.929942 4.480681 3.865812 2.420981 20 C 4.791781 3.862452 3.151995 2.666250 1.471994 21 C 5.474163 4.792538 2.594956 1.470319 1.577865 22 C 6.612342 6.177725 3.879480 2.616114 2.672854 23 C 8.508545 8.407931 6.081696 4.784168 4.869938 24 C 8.799193 8.379517 6.033011 4.828977 4.726559 25 C 10.198568 9.649322 7.311010 6.184157 5.969256 26 C 11.283747 10.870553 8.488158 7.328086 7.190407 27 C 12.576299 12.062981 9.693369 8.580086 8.369146 28 C 12.884494 12.166534 9.871654 8.846044 8.512419 29 C 11.956719 11.098208 8.888905 7.934637 7.519889 30 C 10.591107 9.793569 7.560458 6.563439 6.185158 31 C 14.283996 13.505646 11.234044 10.244406 9.875067 32 H 1.080404 3.137340 4.464892 4.874718 5.395802 33 H 3.152574 1.080435 2.871133 4.073804 4.449900 34 H 5.140115 5.502586 4.171982 2.768460 2.225349 35 H 7.358074 6.927480 6.325786 5.356720 3.800157 36 H 5.942354 4.882621 2.756830 2.182681 2.211437 37 H 9.281346 9.331066 7.024373 5.723240 5.842032 38 H 11.211378 10.983995 8.584704 7.379632 7.362258 39 H 13.429584 13.002830 10.607934 9.474047 9.309416 40 H 12.386426 11.379349 9.276512 8.418733 7.921504 41 H 9.914565 8.982617 6.850384 5.939956 5.477129 42 H 4.143768 2.663191 1.087234 2.176328 2.904432 43 H 3.905195 3.163150 1.093496 2.118501 3.550736 16 17 18 19 20 16 C 0.000000 17 C 1.346252 0.000000 18 C 2.417340 1.453718 0.000000 19 C 2.757281 2.367455 1.345351 0.000000 20 C 2.442091 2.732857 2.359373 1.332567 0.000000 21 C 2.635724 3.728639 4.053550 3.628064 2.650180 22 C 3.087785 4.128707 4.645958 4.578489 3.874724 23 C 4.713399 5.562444 6.302738 6.609233 6.133477 24 C 4.823130 5.558094 5.989546 6.172665 5.771549 25 C 6.081006 6.640455 6.883028 7.090596 6.839452 26 C 7.158104 7.706040 8.062741 8.379735 8.146653 27 C 8.365239 8.809170 9.032651 9.350457 9.210203 28 C 8.639566 8.983768 8.980907 9.208516 9.155023 29 C 7.782509 8.099994 7.948917 8.062156 8.023205 30 C 6.469290 6.886469 6.831494 6.919211 6.781845 31 C 10.006158 10.278417 10.192172 10.424139 10.439271 32 H 5.556252 6.185071 6.860114 6.452707 5.625359 33 H 5.563431 6.174401 6.051764 4.933645 3.912941 34 H 1.082993 2.110284 3.402197 3.839973 3.431908 35 H 3.305516 2.191555 1.088479 2.162265 3.332601 36 H 3.477406 4.382806 4.368841 3.693616 2.727306 37 H 5.533078 6.324819 7.154905 7.568487 7.137203 38 H 7.212560 7.836064 8.376340 8.756944 8.458913 39 H 9.230160 9.675770 9.971579 10.347169 10.206876 40 H 8.276939 8.505785 8.173040 8.203607 8.241792 41 H 5.916314 6.307985 6.101408 6.052932 5.917646 42 H 4.311736 5.250210 5.266370 4.249709 2.949732 43 H 4.674760 5.870028 6.284432 5.521873 4.195138 21 22 23 24 25 21 C 0.000000 22 C 1.477586 0.000000 23 C 3.889142 2.423788 0.000000 24 C 3.613067 2.216666 1.368179 0.000000 25 C 4.865114 3.587615 2.539452 1.475118 0.000000 26 C 6.097978 4.721736 3.021550 2.507004 1.401264 27 C 7.283474 5.974178 4.404906 3.778369 2.422084 28 C 7.450499 6.306341 5.206883 4.267431 2.792428 29 C 6.489830 5.519059 4.953754 3.764952 2.422130 30 C 5.127974 4.132702 3.772500 2.485579 1.400456 31 C 8.831656 7.727270 6.620903 5.705638 4.230648 32 H 6.299697 7.327183 9.053554 9.465601 10.894807 33 H 5.008212 6.459389 8.793651 8.602986 9.776894 34 H 2.963662 3.062101 4.264538 4.676957 6.022771 35 H 4.868260 5.266588 6.676176 6.275827 6.983270 36 H 1.085497 2.132043 4.486718 3.912132 4.945803 37 H 4.931252 3.482669 1.080187 2.213045 2.945309 38 H 6.292865 4.840113 2.721606 2.734474 2.162452 39 H 8.227937 6.868521 5.066725 4.654112 3.406287 40 H 6.952261 6.157134 5.896798 4.634890 3.406459 41 H 4.472707 3.735504 4.040075 2.676868 2.147166 42 H 2.748595 4.141812 6.476918 6.198170 7.343448 43 H 3.084130 4.114498 6.093354 6.134817 7.410594 26 27 28 29 30 26 C 0.000000 27 C 1.385772 0.000000 28 C 2.407593 1.400074 0.000000 29 C 2.790321 2.427799 1.398943 0.000000 30 C 2.415712 2.790714 2.407899 1.387044 0.000000 31 C 3.721996 2.455789 1.438221 2.455609 3.722990 32 H 11.918690 13.238670 13.619172 12.744516 11.368761 33 H 11.054993 12.178001 12.163312 11.022690 9.773628 34 H 6.953382 8.231742 8.678680 7.965269 6.635577 35 H 8.110881 8.964045 8.831336 7.817953 6.827944 36 H 6.264315 7.329522 7.313599 6.229236 4.938415 37 H 2.912075 4.245952 5.282342 5.311541 4.313360 38 H 1.084600 2.133400 3.385882 3.874828 3.403704 39 H 2.149075 1.084079 2.156670 3.408558 3.874768 40 H 3.874525 3.408724 2.155529 1.084226 2.150428 41 H 3.394295 3.874160 3.393755 2.147594 1.083505 42 H 8.602320 9.717998 9.743287 8.659800 7.391716 43 H 8.500833 9.717203 9.970955 9.068126 7.753765 31 32 33 34 35 31 C 0.000000 32 H 15.032204 0.000000 33 H 13.453981 4.168765 0.000000 34 H 10.075267 5.528998 6.134253 0.000000 35 H 9.956229 7.893111 7.043272 4.188532 0.000000 36 H 8.633119 6.865606 4.862693 3.974200 5.112471 37 H 6.624724 9.747791 9.771049 4.955909 7.469797 38 H 4.587090 11.773367 11.265253 6.846987 8.488482 39 H 2.674309 14.052761 13.156006 9.015743 9.885958 40 H 2.674133 13.218504 11.207100 8.580293 7.976288 41 H 4.600355 10.739723 8.893007 6.234451 6.136717 42 H 11.051975 5.193122 2.565594 4.797080 6.237366 43 H 11.332924 4.814429 3.508729 4.761669 7.297611 36 37 38 39 40 36 H 0.000000 37 H 5.559882 0.000000 38 H 6.612922 2.250479 0.000000 39 H 8.328108 4.697800 2.460177 0.000000 40 H 6.552199 6.333455 4.959001 4.301611 0.000000 41 H 4.137238 4.787438 4.296124 4.958227 2.482607 42 H 2.483590 7.483996 8.829734 10.684394 8.928186 43 H 3.235712 6.972287 8.527467 10.583896 9.509679 41 42 43 41 H 0.000000 42 H 6.577535 0.000000 43 H 7.130706 1.780299 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3274587 0.0637930 0.0618720 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2839651023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.007394 -0.002166 0.001533 Rot= 1.000000 0.000033 0.000063 -0.000166 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2859 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1799 1307. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22386670 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067064 -0.000047260 0.000060353 2 9 0.000186572 0.000079660 0.000015160 3 9 0.000146250 0.000050465 0.000039344 4 8 -0.000015093 -0.000234361 -0.000288464 5 1 -0.000041087 0.000053977 0.000206135 6 7 0.000028244 0.000153460 0.000069848 7 7 -0.000067082 -0.000125019 -0.000060368 8 7 -0.000035068 0.000171790 0.000050439 9 7 0.000066610 0.000078796 -0.000138538 10 7 -0.000040267 0.000049117 0.000133405 11 6 -0.000019043 -0.000177373 0.000062108 12 6 0.000077879 0.000099846 -0.000204931 13 6 0.000264303 -0.000064480 -0.000031881 14 6 0.000022773 0.000318239 0.000101858 15 6 -0.000143924 -0.000167052 0.000147998 16 6 0.000256279 0.000109443 0.000070207 17 6 -0.000428856 -0.000116211 -0.000188636 18 6 -0.000028826 0.000041852 0.000156473 19 6 0.000169576 -0.000079380 -0.000252200 20 6 -0.000242796 0.000055511 0.000104442 21 6 0.000058788 0.000009371 -0.000221067 22 6 0.000037894 0.000199851 0.000021779 23 6 -0.000034046 -0.000142511 -0.000001167 24 6 -0.000086496 -0.000124234 0.000068848 25 6 -0.000025344 -0.000113330 -0.000043001 26 6 -0.000067535 -0.000133431 0.000095271 27 6 -0.000048499 -0.000180148 0.000004206 28 6 -0.000021989 0.000084685 0.000093676 29 6 0.000089830 0.000087250 -0.000144877 30 6 0.000036665 0.000299905 0.000137580 31 6 0.000091651 -0.000127986 -0.000293937 32 1 -0.000011421 0.000005135 0.000051358 33 1 -0.000003662 -0.000056131 0.000035162 34 1 0.000000568 0.000018844 0.000061766 35 1 -0.000022790 -0.000030086 0.000042859 36 1 0.000017728 -0.000064748 -0.000026889 37 1 0.000007196 0.000039002 0.000033495 38 1 -0.000005516 0.000046650 0.000023683 39 1 0.000005374 -0.000022417 -0.000031771 40 1 0.000009867 0.000000714 -0.000019464 41 1 -0.000026438 -0.000012077 0.000060535 42 1 0.000046675 -0.000083574 0.000021245 43 1 -0.000137879 0.000048244 -0.000022040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428856 RMS 0.000119077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254271 RMS 0.000066422 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -6.53D-06 DEPred=-6.42D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.6008D-01 9.0240D-02 Trust test= 1.02D+00 RLast= 3.01D-02 DXMaxT set to 3.33D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00979 0.01061 0.01102 0.01137 Eigenvalues --- 0.01440 0.01574 0.01580 0.01635 0.01721 Eigenvalues --- 0.01770 0.01788 0.01852 0.01923 0.02058 Eigenvalues --- 0.02091 0.02100 0.02113 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02310 0.02330 0.02381 0.02485 0.02505 Eigenvalues --- 0.02525 0.02571 0.02646 0.02766 0.02924 Eigenvalues --- 0.03410 0.04666 0.05561 0.05764 0.06698 Eigenvalues --- 0.07834 0.09143 0.09235 0.11178 0.12753 Eigenvalues --- 0.13535 0.15636 0.15808 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16245 Eigenvalues --- 0.16305 0.17838 0.18041 0.20597 0.21103 Eigenvalues --- 0.21959 0.22384 0.22958 0.23181 0.23292 Eigenvalues --- 0.23776 0.24254 0.24442 0.24503 0.24709 Eigenvalues --- 0.24949 0.24997 0.25166 0.25921 0.26345 Eigenvalues --- 0.29190 0.30140 0.30564 0.31365 0.32002 Eigenvalues --- 0.33146 0.33443 0.33926 0.34515 0.34960 Eigenvalues --- 0.35060 0.35114 0.35132 0.35233 0.35293 Eigenvalues --- 0.35401 0.35437 0.35514 0.35605 0.35679 Eigenvalues --- 0.35918 0.35942 0.36415 0.39727 0.41244 Eigenvalues --- 0.41981 0.42489 0.43273 0.45729 0.46429 Eigenvalues --- 0.46717 0.47423 0.47905 0.48680 0.48956 Eigenvalues --- 0.49738 0.51281 0.52208 0.53095 0.54255 Eigenvalues --- 0.54847 0.56819 0.58306 0.59042 0.60535 Eigenvalues --- 0.62125 0.64745 1.30300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.26938182D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67114 -0.29135 -0.27725 -0.18030 -0.05704 RFO-DIIS coefs: 0.03686 0.08756 0.01039 Iteration 1 RMS(Cart)= 0.00430198 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29444 0.00014 -0.00016 0.00040 0.00025 3.29469 R2 3.23928 -0.00003 0.00031 -0.00027 0.00004 3.23933 R3 2.53637 -0.00020 -0.00096 0.00036 -0.00060 2.53577 R4 2.54900 0.00013 0.00099 -0.00041 0.00058 2.54958 R5 1.84847 -0.00022 0.00142 -0.00116 0.00026 1.84873 R6 2.60596 0.00020 -0.00011 0.00025 0.00014 2.60610 R7 2.56067 0.00017 -0.00058 0.00054 -0.00003 2.56063 R8 2.49895 -0.00006 -0.00083 0.00038 -0.00045 2.49850 R9 2.55148 0.00010 0.00083 -0.00050 0.00032 2.55180 R10 2.49629 -0.00010 0.00005 -0.00011 -0.00007 2.49622 R11 2.53368 0.00009 0.00061 -0.00021 0.00040 2.53408 R12 2.74969 -0.00001 -0.00056 0.00036 -0.00020 2.74950 R13 2.45784 -0.00002 -0.00047 0.00028 -0.00019 2.45764 R14 2.60320 0.00023 0.00002 0.00026 0.00028 2.60347 R15 2.18824 0.00015 -0.00021 0.00021 0.00001 2.18825 R16 2.04167 -0.00004 0.00019 -0.00021 -0.00003 2.04164 R17 2.04173 -0.00004 0.00017 -0.00019 -0.00003 2.04170 R18 2.86499 0.00014 0.00042 0.00007 0.00049 2.86548 R19 2.05457 -0.00005 0.00005 -0.00015 -0.00010 2.05447 R20 2.06641 -0.00012 0.00025 -0.00041 -0.00016 2.06625 R21 2.94653 0.00005 0.00017 0.00046 0.00063 2.94716 R22 2.77850 -0.00005 -0.00036 -0.00014 -0.00049 2.77801 R23 2.80165 -0.00012 -0.00051 -0.00023 -0.00074 2.80091 R24 2.78167 0.00001 -0.00004 -0.00032 -0.00036 2.78130 R25 2.98173 -0.00014 0.00082 -0.00040 0.00041 2.98215 R26 2.54405 0.00013 0.00036 0.00000 0.00037 2.54441 R27 2.04656 -0.00001 0.00009 -0.00010 -0.00000 2.04656 R28 2.74713 0.00003 -0.00072 0.00012 -0.00060 2.74653 R29 2.54234 0.00012 0.00021 0.00038 0.00059 2.54293 R30 2.05693 0.00001 0.00031 -0.00014 0.00018 2.05711 R31 2.51819 -0.00007 0.00005 0.00022 0.00027 2.51845 R32 2.79223 0.00008 -0.00006 0.00021 0.00015 2.79238 R33 2.05129 -0.00005 0.00017 -0.00020 -0.00003 2.05126 R34 2.58548 0.00000 -0.00010 0.00010 -0.00000 2.58548 R35 2.04126 -0.00002 0.00018 -0.00016 0.00002 2.04128 R36 2.78757 0.00002 -0.00018 0.00016 -0.00002 2.78755 R37 2.64801 0.00011 -0.00026 0.00033 0.00008 2.64808 R38 2.64648 0.00025 0.00011 0.00032 0.00043 2.64691 R39 2.61873 -0.00011 -0.00030 0.00004 -0.00026 2.61847 R40 2.04960 -0.00005 0.00030 -0.00029 0.00000 2.04960 R41 2.64576 0.00015 0.00007 0.00018 0.00025 2.64600 R42 2.04861 -0.00001 0.00020 -0.00015 0.00005 2.04866 R43 2.64362 0.00010 -0.00002 0.00016 0.00014 2.64376 R44 2.71784 -0.00018 0.00010 -0.00040 -0.00029 2.71755 R45 2.62113 -0.00018 -0.00027 -0.00009 -0.00036 2.62078 R46 2.04889 0.00000 0.00024 -0.00015 0.00009 2.04898 R47 2.04753 -0.00006 0.00009 -0.00017 -0.00009 2.04744 A1 1.55359 0.00010 0.00010 0.00010 0.00020 1.55379 A2 1.87008 0.00001 -0.00059 0.00019 -0.00039 1.86969 A3 1.79468 0.00003 0.00161 -0.00122 0.00040 1.79508 A4 1.79502 -0.00003 0.00076 -0.00076 0.00000 1.79503 A5 1.91221 0.00004 -0.00059 0.00052 -0.00008 1.91213 A6 2.09894 -0.00020 -0.00020 -0.00033 -0.00053 2.09840 A7 2.27201 0.00016 0.00080 -0.00018 0.00062 2.27263 A8 1.94935 -0.00001 0.00034 -0.00024 0.00010 1.94945 A9 1.99856 0.00001 -0.00122 0.00109 -0.00013 1.99843 A10 2.15945 0.00003 0.00053 -0.00031 0.00022 2.15967 A11 2.12518 -0.00005 0.00070 -0.00078 -0.00009 2.12509 A12 1.92428 -0.00005 -0.00056 0.00037 -0.00018 1.92409 A13 2.21655 0.00007 -0.00002 0.00017 0.00014 2.21669 A14 2.14234 -0.00002 0.00057 -0.00053 0.00004 2.14238 A15 1.92501 -0.00013 -0.00077 0.00003 -0.00074 1.92427 A16 1.88694 0.00006 0.00002 0.00037 0.00039 1.88733 A17 1.90437 0.00005 0.00017 0.00008 0.00025 1.90462 A18 1.96160 0.00009 0.00003 0.00051 0.00054 1.96213 A19 1.87520 -0.00005 -0.00005 -0.00062 -0.00067 1.87453 A20 1.91021 -0.00002 0.00062 -0.00038 0.00024 1.91045 A21 1.98139 -0.00011 -0.00102 0.00019 -0.00083 1.98056 A22 2.00680 -0.00008 -0.00021 -0.00020 -0.00041 2.00639 A23 2.00173 0.00000 0.00064 -0.00018 0.00046 2.00219 A24 2.11560 0.00018 0.00029 0.00010 0.00038 2.11598 A25 2.10591 0.00010 0.00071 0.00012 0.00083 2.10674 A26 2.03484 0.00000 -0.00117 0.00021 -0.00095 2.03388 A27 2.14957 0.00001 0.00001 -0.00017 -0.00016 2.14941 A28 1.94589 -0.00001 0.00095 -0.00022 0.00073 1.94661 A29 2.07478 -0.00001 -0.00018 0.00020 0.00002 2.07480 A30 2.10547 0.00002 -0.00006 0.00017 0.00011 2.10558 A31 2.09903 0.00012 -0.00018 0.00042 0.00025 2.09928 A32 2.08567 -0.00008 0.00032 -0.00038 -0.00006 2.08561 A33 2.09838 -0.00004 -0.00016 -0.00004 -0.00020 2.09818 A34 2.10974 0.00009 0.00054 -0.00020 0.00034 2.11008 A35 2.07349 0.00005 -0.00017 0.00020 0.00002 2.07352 A36 2.08286 -0.00013 -0.00040 -0.00009 -0.00049 2.08237 A37 2.01518 0.00000 0.00183 -0.00043 0.00140 2.01658 A38 2.06634 -0.00003 -0.00096 0.00013 -0.00084 2.06550 A39 2.18198 0.00004 -0.00053 0.00020 -0.00033 2.18165 A40 2.15613 0.00002 -0.00164 0.00006 -0.00158 2.15455 A41 2.06261 -0.00002 -0.00046 -0.00023 -0.00068 2.06193 A42 2.12964 0.00001 -0.00045 -0.00003 -0.00047 2.12917 A43 2.08182 0.00001 0.00108 0.00030 0.00137 2.08319 A44 2.18356 -0.00002 -0.00014 0.00035 0.00021 2.18377 A45 2.03319 -0.00001 0.00063 -0.00076 -0.00013 2.03306 A46 2.12938 -0.00013 -0.00040 -0.00034 -0.00074 2.12864 A47 1.93572 0.00008 -0.00010 0.00013 0.00003 1.93575 A48 1.94885 0.00003 -0.00006 0.00026 0.00020 1.94905 A49 1.99306 -0.00008 -0.00015 -0.00004 -0.00019 1.99287 A50 2.19291 -0.00002 -0.00009 -0.00002 -0.00011 2.19280 A51 2.09715 0.00010 0.00024 0.00006 0.00030 2.09745 A52 1.93200 -0.00006 -0.00018 -0.00001 -0.00020 1.93181 A53 2.10026 0.00008 0.00079 -0.00021 0.00058 2.10084 A54 2.25092 -0.00002 -0.00061 0.00022 -0.00039 2.25053 A55 1.99671 0.00005 -0.00011 0.00020 0.00009 1.99680 A56 2.07862 0.00003 -0.00014 0.00015 0.00001 2.07863 A57 2.20783 -0.00008 0.00025 -0.00035 -0.00010 2.20772 A58 2.11647 -0.00009 0.00028 -0.00041 -0.00013 2.11634 A59 2.08743 0.00004 -0.00021 0.00021 0.00000 2.08743 A60 2.07929 0.00005 -0.00007 0.00020 0.00013 2.07942 A61 2.10656 -0.00004 0.00007 -0.00014 -0.00007 2.10648 A62 2.10067 0.00004 -0.00039 0.00038 -0.00001 2.10067 A63 2.07593 -0.00000 0.00032 -0.00024 0.00008 2.07600 A64 2.08719 -0.00005 0.00037 -0.00038 -0.00001 2.08719 A65 2.10235 -0.00001 0.00033 -0.00028 0.00005 2.10240 A66 2.09364 0.00006 -0.00070 0.00065 -0.00005 2.09359 A67 2.09981 0.00011 -0.00072 0.00077 0.00004 2.09985 A68 2.09113 -0.00006 0.00025 -0.00033 -0.00009 2.09104 A69 2.09225 -0.00005 0.00047 -0.00043 0.00004 2.09229 A70 2.08746 -0.00006 0.00061 -0.00057 0.00005 2.08751 A71 2.09323 0.00005 -0.00076 0.00067 -0.00010 2.09314 A72 2.10249 0.00001 0.00015 -0.00010 0.00005 2.10254 A73 2.10604 -0.00002 -0.00026 0.00012 -0.00014 2.10590 A74 2.07836 0.00004 -0.00048 0.00044 -0.00004 2.07832 A75 2.09879 -0.00002 0.00074 -0.00056 0.00018 2.09896 A76 3.14187 -0.00001 -0.00161 0.00077 -0.00084 3.14103 A77 3.14159 -0.00000 0.00006 -0.00033 -0.00027 3.14133 D1 0.00890 -0.00001 0.00003 -0.00048 -0.00045 0.00845 D2 3.13794 -0.00001 -0.00017 -0.00061 -0.00078 3.13716 D3 -0.01014 0.00001 0.00003 0.00044 0.00046 -0.00967 D4 3.12737 0.00001 -0.00006 0.00026 0.00020 3.12756 D5 -0.89868 -0.00002 -0.00360 0.00103 -0.00257 -0.90125 D6 1.64479 0.00005 -0.00489 0.00120 -0.00369 1.64110 D7 2.86567 -0.00004 -0.00433 0.00080 -0.00353 2.86215 D8 -0.00706 0.00003 -0.00018 0.00120 0.00102 -0.00604 D9 3.13467 -0.00000 0.00039 -0.00042 -0.00004 3.13464 D10 0.00591 -0.00003 -0.00008 -0.00077 -0.00085 0.00505 D11 -3.13042 -0.00003 0.00211 -0.00231 -0.00020 -3.13062 D12 -0.00117 0.00000 -0.00039 0.00056 0.00018 -0.00099 D13 3.13289 0.00003 0.00076 0.00082 0.00158 3.13447 D14 0.00520 -0.00002 0.00035 -0.00111 -0.00076 0.00444 D15 -3.13653 0.00001 -0.00020 0.00048 0.00028 -3.13626 D16 -0.00318 0.00001 0.00031 0.00015 0.00045 -0.00273 D17 3.13341 0.00002 -0.00177 0.00160 -0.00017 3.13325 D18 -3.13626 -0.00001 -0.00099 -0.00014 -0.00113 -3.13739 D19 0.00033 -0.00000 -0.00306 0.00132 -0.00174 -0.00141 D20 -0.82107 0.00004 0.00092 0.00019 0.00111 -0.81995 D21 -2.97218 -0.00003 0.00136 -0.00070 0.00066 -2.97152 D22 1.23489 -0.00007 0.00051 -0.00050 0.00001 1.23490 D23 2.31124 0.00006 0.00233 0.00051 0.00284 2.31408 D24 0.16013 -0.00000 0.00277 -0.00039 0.00238 0.16251 D25 -1.91599 -0.00004 0.00192 -0.00019 0.00173 -1.91425 D26 -0.00500 0.00001 -0.00008 0.00038 0.00030 -0.00469 D27 -3.13479 0.00001 0.00011 0.00050 0.00062 -3.13417 D28 -0.00316 -0.00000 0.00010 -0.00003 0.00007 -0.00310 D29 -3.13750 -0.00001 -0.00019 0.00000 -0.00019 -3.13769 D30 1.20360 -0.00004 0.00238 -0.00028 0.00210 1.20569 D31 -1.29847 0.00000 0.00398 -0.00035 0.00363 -1.29484 D32 -2.60175 -0.00005 0.00307 -0.00015 0.00292 -2.59883 D33 -2.97260 0.00001 0.00189 0.00055 0.00244 -2.97016 D34 0.80852 0.00005 0.00349 0.00048 0.00397 0.81249 D35 -0.49476 -0.00001 0.00258 0.00069 0.00326 -0.49150 D36 -0.87025 0.00000 0.00264 -0.00003 0.00262 -0.86763 D37 2.91087 0.00004 0.00424 -0.00010 0.00415 2.91502 D38 1.60759 -0.00001 0.00333 0.00011 0.00344 1.61103 D39 -0.03683 0.00003 0.00064 -0.00033 0.00031 -0.03652 D40 -2.56280 0.00004 0.00072 0.00007 0.00079 -2.56201 D41 2.45664 -0.00002 -0.00125 -0.00013 -0.00138 2.45526 D42 -0.06932 -0.00001 -0.00117 0.00027 -0.00090 -0.07022 D43 0.07278 -0.00001 -0.00010 -0.00014 -0.00023 0.07254 D44 2.66828 -0.00001 0.00082 -0.00040 0.00042 2.66870 D45 -2.39789 0.00004 -0.00021 -0.00040 -0.00061 -2.39850 D46 0.19761 0.00004 0.00071 -0.00066 0.00005 0.19766 D47 -2.88604 0.00002 0.00340 0.00076 0.00416 -2.88187 D48 0.27106 0.00002 0.00443 0.00025 0.00468 0.27574 D49 -0.29076 0.00002 0.00311 0.00041 0.00352 -0.28724 D50 2.86634 0.00002 0.00413 -0.00010 0.00403 2.87037 D51 2.28200 0.00003 0.00426 0.00070 0.00495 2.28695 D52 -0.84408 0.00003 0.00528 0.00018 0.00546 -0.83862 D53 0.08538 -0.00005 -0.00531 -0.00126 -0.00657 0.07882 D54 3.08530 -0.00004 -0.00395 -0.00092 -0.00488 3.08041 D55 -2.46786 -0.00005 -0.00460 -0.00101 -0.00561 -2.47347 D56 0.53205 -0.00004 -0.00324 -0.00068 -0.00393 0.52813 D57 1.25393 -0.00004 -0.00573 -0.00132 -0.00705 1.24688 D58 -2.02935 -0.00003 -0.00437 -0.00098 -0.00536 -2.03471 D59 -0.20018 -0.00004 -0.00143 -0.00053 -0.00196 -0.20214 D60 -2.55299 -0.00003 -0.00075 -0.00074 -0.00149 -2.55447 D61 2.31962 -0.00004 0.00015 -0.00034 -0.00020 2.31942 D62 -0.03319 -0.00004 0.00083 -0.00055 0.00028 -0.03291 D63 3.13584 -0.00001 -0.00078 0.00009 -0.00068 3.13516 D64 -0.20570 -0.00002 -0.00098 -0.00043 -0.00141 -0.20710 D65 -0.02137 -0.00002 -0.00180 0.00060 -0.00120 -0.02257 D66 2.92027 -0.00002 -0.00201 0.00008 -0.00192 2.91835 D67 -2.83263 0.00003 -0.00060 -0.00002 -0.00062 -2.83324 D68 0.51009 0.00000 -0.00226 0.00049 -0.00177 0.50832 D69 0.50474 0.00002 -0.00048 0.00052 0.00005 0.50480 D70 -2.43572 0.00000 -0.00214 0.00103 -0.00110 -2.43683 D71 -0.26594 -0.00008 0.00008 -0.00090 -0.00082 -0.26675 D72 2.65939 -0.00006 0.00184 -0.00147 0.00038 2.65977 D73 2.73220 0.00007 0.00328 0.00128 0.00456 2.73676 D74 -0.26205 0.00006 0.00186 0.00095 0.00281 -0.25924 D75 -0.12115 0.00000 0.00395 -0.00049 0.00345 -0.11770 D76 3.00720 0.00000 0.00373 -0.00063 0.00310 3.01030 D77 1.19656 -0.00000 0.00359 -0.00013 0.00346 1.20002 D78 -1.95828 -0.00000 0.00337 -0.00026 0.00311 -1.95517 D79 -2.73899 0.00001 0.00288 0.00003 0.00291 -2.73608 D80 0.38935 0.00001 0.00266 -0.00010 0.00256 0.39192 D81 0.00981 -0.00001 -0.00008 -0.00033 -0.00041 0.00940 D82 -3.13967 -0.00000 0.00024 -0.00036 -0.00013 -3.13980 D83 -3.12725 -0.00000 0.00001 -0.00013 -0.00012 -3.12736 D84 0.00646 0.00000 0.00033 -0.00016 0.00017 0.00662 D85 -3.01801 -0.00000 -0.00052 -0.00031 -0.00083 -3.01884 D86 0.12460 -0.00001 -0.00031 -0.00052 -0.00083 0.12377 D87 0.13180 -0.00001 -0.00085 -0.00028 -0.00112 0.13068 D88 -3.00877 -0.00001 -0.00064 -0.00049 -0.00113 -3.00989 D89 -3.13339 -0.00000 0.00002 -0.00006 -0.00004 -3.13343 D90 0.01706 -0.00000 0.00000 -0.00020 -0.00020 0.01686 D91 0.00719 0.00000 -0.00019 0.00015 -0.00004 0.00715 D92 -3.12555 -0.00000 -0.00021 0.00001 -0.00020 -3.12575 D93 3.13492 0.00000 -0.00006 0.00011 0.00005 3.13497 D94 -0.00526 0.00000 -0.00014 0.00013 -0.00001 -0.00527 D95 -0.00567 0.00000 0.00014 -0.00009 0.00005 -0.00563 D96 3.13733 -0.00000 0.00006 -0.00007 -0.00001 3.13732 D97 -0.00370 -0.00000 0.00013 -0.00010 0.00003 -0.00367 D98 -3.14097 -0.00000 0.00007 -0.00010 -0.00004 -3.14100 D99 3.12916 0.00000 0.00015 0.00004 0.00018 3.12934 D100 -0.00810 0.00000 0.00008 0.00004 0.00012 -0.00799 D101 -0.00137 -0.00000 -0.00003 0.00001 -0.00002 -0.00139 D102 -3.14069 0.00000 -0.00011 0.00009 -0.00001 -3.14071 D103 3.13591 0.00000 0.00004 0.00000 0.00004 3.13596 D104 -0.00341 0.00000 -0.00003 0.00009 0.00005 -0.00335 D105 0.00286 0.00000 -0.00002 0.00005 0.00003 0.00289 D106 -3.14006 0.00000 -0.00009 0.00008 -0.00001 -3.14007 D107 -3.14101 -0.00000 0.00006 -0.00004 0.00002 -3.14099 D108 -0.00074 -0.00000 -0.00001 -0.00001 -0.00002 -0.00076 D109 0.00071 -0.00000 -0.00004 -0.00000 -0.00004 0.00067 D110 3.14087 -0.00000 0.00004 -0.00002 0.00002 3.14089 D111 -3.13955 -0.00000 0.00003 -0.00003 -0.00000 -3.13955 D112 0.00061 0.00000 0.00011 -0.00005 0.00006 0.00067 Item Value Threshold Converged? Maximum Force 0.000254 0.000002 NO RMS Force 0.000066 0.000001 NO Maximum Displacement 0.024361 0.000006 NO RMS Displacement 0.004302 0.000004 NO Predicted change in Energy=-3.032951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.626172 5.307497 7.287627 2 9 0 -1.114803 7.943718 3.850783 3 9 0 3.889894 9.615620 3.868363 4 8 0 3.108644 5.623270 4.900736 5 1 0 3.250071 5.387318 3.961901 6 7 0 5.273221 7.445086 0.954079 7 7 0 4.346764 6.050836 2.458523 8 7 0 4.954883 7.081173 3.084665 9 7 0 2.051519 7.542049 8.477021 10 7 0 -0.385722 9.408034 15.448851 11 6 0 4.561787 6.314628 1.182172 12 6 0 5.498856 7.901735 2.174175 13 6 0 4.938161 7.168555 4.536912 14 6 0 3.536485 6.924440 5.061339 15 6 0 2.421268 8.005757 4.922413 16 6 0 1.062108 7.516327 4.590751 17 6 0 0.117495 8.374437 4.161488 18 6 0 0.352465 9.804501 4.271415 19 6 0 1.641452 10.186741 4.214736 20 6 0 2.664302 9.345468 4.363566 21 6 0 3.072175 7.576409 6.294393 22 6 0 2.288061 6.918809 7.360331 23 6 0 0.991070 5.528783 8.864358 24 6 0 1.316523 6.766915 9.347080 25 6 0 0.950849 7.318478 10.665412 26 6 0 0.332790 6.523695 11.640078 27 6 0 -0.014421 7.056431 12.871184 28 6 0 0.259775 8.402083 13.144333 29 6 0 0.881856 9.205298 12.182506 30 6 0 1.223336 8.661954 10.953060 31 6 0 -0.097541 8.959609 14.420860 32 1 0 4.191767 5.670009 0.398086 33 1 0 6.032812 8.801592 2.443352 34 1 0 0.829840 6.465337 4.710511 35 1 0 -0.475010 10.442201 4.577383 36 1 0 3.700770 8.368223 6.689576 37 1 0 0.417986 4.744725 9.337279 38 1 0 0.126006 5.477244 11.443764 39 1 0 -0.491946 6.437953 13.622674 40 1 0 1.092545 10.246184 12.401172 41 1 0 1.704862 9.274487 10.200185 42 1 0 5.323330 8.144526 4.821668 43 1 0 5.582544 6.387860 4.950239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125866 0.000000 3 F 5.947750 5.276605 0.000000 4 O 2.827487 4.931976 4.197023 0.000000 5 H 3.701875 5.059610 4.277459 0.978308 0.000000 6 N 7.614729 7.031813 3.888170 4.855977 4.168277 7 N 5.592354 5.945595 3.860578 2.771310 1.975636 8 N 5.647224 6.178350 2.858637 2.971901 2.558334 9 N 2.566866 5.620410 5.377643 4.193929 5.144483 10 N 9.352417 11.712855 12.346323 11.738730 12.701779 11 C 6.848995 6.480670 4.308551 4.051829 3.210513 12 C 6.919187 6.822996 2.897660 4.282365 3.817760 13 C 4.690335 6.140849 2.744804 2.422273 2.520534 14 C 3.349651 4.913131 2.964884 1.379088 1.911424 15 C 3.675190 3.695408 2.420649 2.479758 2.909591 16 C 3.531322 2.338623 3.595170 2.805007 3.116940 17 C 4.631952 1.341870 3.982141 4.130663 4.333099 18 C 5.562636 2.406725 3.565323 5.047302 5.291826 19 C 5.766274 3.572192 2.345559 4.842366 5.068140 20 C 5.092451 4.063187 1.349179 3.786918 4.021370 21 C 2.867996 4.861783 3.273021 2.399659 3.203793 22 C 1.743476 4.994683 4.693879 2.898514 3.849709 23 C 1.714177 5.950004 7.075689 4.494813 5.399740 24 C 2.543055 6.124172 6.689820 4.928448 5.885750 25 C 3.988676 7.148218 7.753368 6.384457 7.345261 26 C 4.700618 8.048920 9.089144 7.344036 8.291942 27 C 6.076711 9.130485 10.141198 8.679604 9.634219 28 C 6.763468 9.405830 10.034642 9.153947 10.116706 29 C 6.301325 8.660014 8.851080 8.415087 9.368232 30 C 4.984984 7.511665 7.629741 7.029838 7.981680 31 C 8.197081 10.667399 11.299787 10.585063 11.548057 32 H 7.360671 6.726854 5.263250 4.631328 3.696956 33 H 7.422545 7.335204 2.699147 4.969027 4.659067 34 H 2.935347 2.589668 4.471848 2.436844 2.753191 35 H 6.174591 2.679497 4.498703 6.014086 6.309270 36 H 3.745620 5.606130 3.090470 3.329464 4.065604 37 H 2.444893 6.533348 8.104863 5.262547 6.109691 38 H 4.421853 8.079384 9.416990 7.192264 8.108400 39 H 6.774745 9.906822 11.155476 9.471016 10.413312 40 H 7.129076 9.125946 9.001755 9.038391 9.974206 41 H 4.922011 7.073639 6.706915 6.586816 7.510922 42 H 5.272444 6.514023 2.264430 3.356757 3.555249 43 H 4.720534 6.963042 3.801836 2.589832 2.723661 6 7 8 9 10 6 N 0.000000 7 N 2.250690 0.000000 8 N 2.184758 1.350354 0.000000 9 N 8.184340 6.611670 6.141615 0.000000 10 N 15.683598 14.227292 13.667826 7.617642 0.000000 11 C 1.355028 1.320944 2.088443 7.811711 15.413797 12 C 1.322148 2.198635 1.340977 7.193009 14.598433 13 C 3.609076 2.432848 1.454970 4.898638 12.346231 14 C 4.489645 2.862584 2.437962 3.775374 11.377713 15 C 4.918909 3.687818 3.263645 3.603745 10.984147 16 C 5.564525 4.181271 4.196588 4.010323 11.116344 17 C 6.142693 5.117219 5.121758 4.801785 11.345754 18 C 6.386345 5.773301 5.477878 5.068786 11.208800 19 C 5.598063 5.244874 4.679791 5.032854 11.442078 20 C 4.694946 4.161066 3.465456 4.533027 11.497396 21 C 5.777613 4.320400 3.753959 2.409726 9.955702 22 C 7.087187 5.386962 5.041788 1.300529 8.875220 23 C 9.196823 7.250376 7.178202 2.308208 7.765288 24 C 9.303647 7.559587 7.249432 1.377699 6.863291 25 C 10.630566 8.971744 8.576499 2.459779 5.388317 26 C 11.808786 10.031777 9.740105 3.741124 4.831400 27 C 13.043298 11.333784 10.975908 4.879816 3.508885 28 C 13.215626 11.679828 11.179703 5.072850 2.596038 29 C 12.184417 10.794076 10.191770 4.226716 3.509540 30 C 10.856426 9.419709 8.850704 2.840924 4.832995 31 C 14.577143 13.088557 12.552484 6.477435 1.157972 32 H 2.151644 2.101060 3.129128 8.564718 16.169471 33 H 2.152910 3.226398 2.129097 7.337731 14.515797 34 H 5.900367 4.196667 4.476451 4.103462 11.200402 35 H 7.426520 6.857343 6.558083 5.477353 10.920911 36 H 6.018365 4.867176 4.027988 2.568570 9.721396 37 H 10.057003 8.028606 8.070788 3.351641 7.729406 38 H 11.849039 9.943760 9.785969 4.095435 5.635042 39 H 13.955098 12.173793 11.879870 5.845168 3.488207 40 H 12.504405 11.271520 10.570348 4.861166 3.489430 41 H 10.078213 8.792321 8.124278 2.467956 5.651272 42 H 3.930646 3.304796 2.069699 4.942603 12.129582 43 H 4.145203 2.801676 2.086866 5.122351 12.448394 11 12 13 14 15 11 C 0.000000 12 C 2.093102 0.000000 13 C 3.482116 2.536624 0.000000 14 C 4.058454 3.625152 1.516348 0.000000 15 C 4.629378 4.127370 2.680349 1.559569 0.000000 16 C 5.030929 5.066865 3.891996 2.587339 1.482180 17 C 5.733312 5.756033 4.983364 3.821219 2.454038 18 C 6.280209 5.874034 5.295971 4.365400 2.817663 19 C 5.719970 4.925923 4.481243 3.866587 2.421902 20 C 4.786200 3.861671 3.152688 2.666265 1.471802 21 C 5.472279 4.792788 2.595571 1.470058 1.578084 22 C 6.610939 6.178314 3.880348 2.616096 2.672573 23 C 8.507853 8.408900 6.082366 4.784344 4.870298 24 C 8.797842 8.380352 6.034508 4.829143 4.725766 25 C 10.196981 9.650164 7.312978 6.184368 5.967958 26 C 11.282550 10.871549 8.490010 7.328306 7.189247 27 C 12.574774 12.063862 9.695397 8.580212 8.367602 28 C 12.882471 12.167279 9.874035 8.846188 8.510528 29 C 11.954297 11.098769 8.891403 7.934758 7.517822 30 C 10.588931 9.794225 7.562878 6.563688 6.183393 31 C 14.281741 13.506298 11.236486 10.244447 9.872930 32 H 1.080389 3.137448 4.464598 4.873287 5.390726 33 H 3.152694 1.080420 2.871944 4.075439 4.452229 34 H 5.138026 5.504176 4.171685 2.767631 2.224958 35 H 7.343952 6.922171 6.326201 5.357326 3.800491 36 H 5.940547 4.882579 2.757590 2.182351 2.211645 37 H 9.281242 9.332311 7.024988 5.723623 5.842817 38 H 11.210603 10.985033 8.586150 7.379776 7.361360 39 H 13.428384 13.003865 10.609944 9.474248 9.308027 40 H 12.383809 11.379960 9.279393 8.419024 7.919397 41 H 9.911980 8.983078 6.852871 5.940143 5.475198 42 H 4.144202 2.664391 1.087180 2.176894 2.907124 43 H 3.904567 3.163124 1.093414 2.118164 3.551342 16 17 18 19 20 16 C 0.000000 17 C 1.346445 0.000000 18 C 2.416881 1.453402 0.000000 19 C 2.758286 2.368486 1.345662 0.000000 20 C 2.442212 2.733123 2.358769 1.332708 0.000000 21 C 2.635597 3.730451 4.056310 3.631221 2.650287 22 C 3.087161 4.130715 4.649210 4.581730 3.874382 23 C 4.713713 5.565777 6.307512 6.613513 6.133834 24 C 4.821722 5.559870 5.993222 6.175899 5.770689 25 C 6.078900 6.641578 6.886332 7.093312 6.837973 26 C 7.156133 7.707199 8.066057 8.382494 8.145304 27 C 8.362774 8.809844 9.035625 9.352798 9.208409 28 C 8.636669 8.984014 8.983543 9.210414 9.152791 29 C 7.779451 8.100081 7.951394 8.063843 8.020760 30 C 6.466640 6.887017 6.834341 6.921330 6.779750 31 C 10.002945 10.278297 10.194488 10.425685 10.436754 32 H 5.548162 6.170642 6.843752 6.439860 5.618469 33 H 5.565171 6.174579 6.050949 4.933607 3.915340 34 H 1.082991 2.110338 3.401575 3.841010 3.432314 35 H 3.305095 2.190817 1.088573 2.162448 3.332239 36 H 3.477547 4.385331 4.372819 3.697652 2.727562 37 H 5.534094 6.328817 7.160210 7.573167 7.137969 38 H 7.210959 7.837432 8.379679 8.759838 8.457854 39 H 9.227871 9.676540 9.974604 10.349593 10.205225 40 H 8.273797 8.505677 8.175313 8.205032 8.239224 41 H 5.913545 6.308382 6.104114 6.054901 5.915377 42 H 4.313464 5.252563 5.269515 4.253849 2.953396 43 H 4.673009 5.868167 6.283945 5.523103 4.196162 21 22 23 24 25 21 C 0.000000 22 C 1.477666 0.000000 23 C 3.889536 2.424140 0.000000 24 C 3.613376 2.216784 1.368178 0.000000 25 C 4.865424 3.587678 2.539374 1.475106 0.000000 26 C 6.098261 4.721805 3.021226 2.506936 1.401304 27 C 7.283655 5.974099 4.404472 3.778166 2.421951 28 C 7.450704 6.306245 5.206614 4.267273 2.792280 29 C 6.490042 5.518951 4.953665 3.764876 2.422070 30 C 5.128332 4.132784 3.772716 2.485766 1.400685 31 C 8.831750 7.727033 6.620450 5.705325 4.230346 32 H 6.297166 7.325057 9.052192 9.463336 10.892153 33 H 5.009687 6.461015 8.795440 8.604926 9.778969 34 H 2.961626 3.058364 4.261170 4.671785 6.016921 35 H 4.872720 5.271969 6.683504 6.282302 6.989622 36 H 1.085482 2.132243 4.487157 3.912946 4.946847 37 H 4.931766 3.483123 1.080198 2.212853 2.944841 38 H 6.293045 4.840146 2.721089 2.734349 2.162485 39 H 8.228167 6.868522 5.066310 4.653974 3.406226 40 H 6.952652 6.157171 5.896882 4.634971 3.406523 41 H 4.473055 3.735520 4.040326 2.677034 2.147310 42 H 2.749432 4.142469 6.477185 6.199328 7.345085 43 H 3.085669 4.116317 6.094258 6.137982 7.414974 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407583 1.400205 0.000000 29 C 2.790466 2.428007 1.399017 0.000000 30 C 2.416034 2.790868 2.407832 1.386855 0.000000 31 C 3.721776 2.455706 1.438066 2.455568 3.722761 32 H 11.916496 13.236025 13.615859 12.740736 11.365334 33 H 11.057072 12.180078 12.165465 11.024810 9.775771 34 H 6.947616 8.225494 8.672099 7.958694 6.629433 35 H 8.117198 8.970101 8.837116 7.823613 6.833953 36 H 6.265225 7.330465 7.314744 6.230510 4.939763 37 H 2.911164 4.244931 5.281568 5.311046 4.313238 38 H 1.084600 2.133326 3.385928 3.874975 3.404012 39 H 2.149005 1.084104 2.156780 3.408755 3.874946 40 H 3.874715 3.408931 2.155574 1.084273 2.150329 41 H 3.394515 3.874266 3.393725 2.147492 1.083459 42 H 8.603680 9.719580 9.745392 8.662209 7.394028 43 H 8.504841 9.721850 9.976579 9.074145 7.759386 31 32 33 34 35 31 C 0.000000 32 H 15.028568 0.000000 33 H 13.456110 4.168858 0.000000 34 H 10.068382 5.525587 6.137509 0.000000 35 H 9.961657 7.875224 7.042544 4.187577 0.000000 36 H 8.634215 6.863257 4.863810 3.972394 5.118582 37 H 6.623731 9.747141 9.772956 4.953495 7.477653 38 H 4.586932 11.771770 11.267167 6.841666 8.494657 39 H 2.674211 14.050503 13.158134 9.009690 9.891995 40 H 2.674083 13.214410 11.209427 8.573802 7.981686 41 H 4.600207 10.735833 8.895125 6.228443 6.142581 42 H 11.054171 5.193434 2.567390 4.798279 6.241773 43 H 11.338868 4.813697 3.509035 4.759377 7.298675 36 37 38 39 40 36 H 0.000000 37 H 5.560283 0.000000 38 H 6.613547 2.249247 0.000000 39 H 8.329025 4.696765 2.460178 0.000000 40 H 6.553770 6.333129 4.959195 4.301779 0.000000 41 H 4.138761 4.787421 4.296315 4.958358 2.482633 42 H 2.484315 7.484103 8.830556 10.685856 8.931146 43 H 3.238550 6.972709 8.530468 10.588345 9.516467 41 42 43 41 H 0.000000 42 H 6.580164 0.000000 43 H 7.136593 1.780337 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277046 0.0637996 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4518560646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.006073 -0.002090 0.001301 Rot= 1.000000 0.000034 0.000037 -0.000161 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1193 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2624 619. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387020 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037467 -0.000103983 0.000027852 2 9 0.000004399 -0.000029780 -0.000006684 3 9 -0.000006280 -0.000013618 0.000094260 4 8 -0.000024387 -0.000186716 -0.000287110 5 1 -0.000030091 0.000063162 0.000305634 6 7 0.000140275 0.000081170 -0.000214689 7 7 0.000106735 -0.000034579 -0.000040764 8 7 0.000023716 0.000074789 -0.000115433 9 7 0.000039138 0.000085119 0.000000539 10 7 -0.000020584 0.000076657 0.000130673 11 6 -0.000154424 -0.000088319 0.000114510 12 6 -0.000092104 0.000027050 0.000104172 13 6 0.000056196 0.000006679 0.000007158 14 6 0.000136889 0.000177720 0.000014971 15 6 -0.000126560 -0.000085895 0.000224733 16 6 0.000091523 0.000119095 0.000024631 17 6 -0.000071840 -0.000045494 -0.000097127 18 6 -0.000086259 0.000100751 0.000101849 19 6 0.000110975 -0.000091843 -0.000185035 20 6 -0.000023024 0.000083703 -0.000002331 21 6 -0.000049892 -0.000021856 -0.000167943 22 6 0.000009343 0.000077349 0.000013346 23 6 -0.000009671 -0.000038789 -0.000036050 24 6 -0.000022459 -0.000054728 0.000028365 25 6 0.000003264 0.000015645 -0.000025610 26 6 -0.000018384 -0.000118453 -0.000033171 27 6 -0.000064732 -0.000036039 0.000141233 28 6 0.000018281 0.000000845 -0.000028055 29 6 0.000033701 0.000143470 0.000020472 30 6 0.000015967 0.000028177 0.000007869 31 6 0.000027341 -0.000142592 -0.000197937 32 1 0.000001731 0.000008293 0.000029877 33 1 0.000005240 -0.000050371 0.000038731 34 1 0.000005208 0.000013597 0.000017039 35 1 0.000022593 -0.000023724 0.000039834 36 1 0.000012706 -0.000030033 -0.000039719 37 1 0.000017456 0.000021315 -0.000017044 38 1 -0.000002920 0.000050116 0.000029542 39 1 0.000013297 -0.000009675 -0.000040402 40 1 0.000005681 -0.000029084 -0.000025307 41 1 -0.000014671 0.000004136 0.000038539 42 1 0.000032875 -0.000051103 0.000017035 43 1 -0.000078781 0.000027837 -0.000012453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305634 RMS 0.000083663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313676 RMS 0.000043699 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -3.50D-06 DEPred=-3.03D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.6008D-01 7.3902D-02 Trust test= 1.16D+00 RLast= 2.46D-02 DXMaxT set to 3.33D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.00858 0.01047 0.01101 0.01128 Eigenvalues --- 0.01440 0.01558 0.01578 0.01619 0.01695 Eigenvalues --- 0.01784 0.01789 0.01846 0.01924 0.02050 Eigenvalues --- 0.02091 0.02100 0.02106 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02323 0.02356 0.02381 0.02473 0.02498 Eigenvalues --- 0.02522 0.02594 0.02632 0.02838 0.02919 Eigenvalues --- 0.03451 0.04704 0.05644 0.05781 0.06704 Eigenvalues --- 0.08015 0.09144 0.09331 0.11386 0.12723 Eigenvalues --- 0.13554 0.15713 0.15842 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16027 0.16169 Eigenvalues --- 0.16331 0.17893 0.18147 0.20566 0.21003 Eigenvalues --- 0.22023 0.22518 0.23007 0.23115 0.23300 Eigenvalues --- 0.23864 0.24240 0.24426 0.24580 0.24646 Eigenvalues --- 0.24987 0.25003 0.25178 0.25779 0.26151 Eigenvalues --- 0.29510 0.30163 0.30282 0.31231 0.32775 Eigenvalues --- 0.33178 0.33467 0.34214 0.34433 0.35012 Eigenvalues --- 0.35059 0.35106 0.35227 0.35274 0.35308 Eigenvalues --- 0.35395 0.35437 0.35544 0.35575 0.35663 Eigenvalues --- 0.35917 0.35951 0.36474 0.39855 0.41867 Eigenvalues --- 0.42492 0.43127 0.44848 0.45874 0.46357 Eigenvalues --- 0.46681 0.47845 0.48019 0.48568 0.49077 Eigenvalues --- 0.50072 0.51443 0.52003 0.53983 0.54611 Eigenvalues --- 0.55170 0.56858 0.58037 0.59741 0.61338 Eigenvalues --- 0.62659 0.65633 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.46624240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25330 0.27932 -0.51683 -0.07869 -0.07066 RFO-DIIS coefs: 0.04849 0.03254 0.05323 -0.00071 Iteration 1 RMS(Cart)= 0.00206598 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29469 0.00010 0.00011 0.00018 0.00029 3.29498 R2 3.23933 -0.00005 0.00015 -0.00018 -0.00004 3.23929 R3 2.53577 0.00001 -0.00079 0.00043 -0.00036 2.53540 R4 2.54958 -0.00004 0.00074 -0.00043 0.00031 2.54989 R5 1.84873 -0.00031 0.00066 -0.00075 -0.00009 1.84865 R6 2.60610 0.00013 0.00019 0.00005 0.00024 2.60634 R7 2.56063 0.00016 -0.00020 0.00031 0.00011 2.56074 R8 2.49850 0.00013 -0.00053 0.00039 -0.00014 2.49836 R9 2.55180 -0.00003 0.00071 -0.00049 0.00022 2.55202 R10 2.49622 -0.00007 -0.00008 -0.00003 -0.00010 2.49612 R11 2.53408 -0.00006 0.00045 -0.00030 0.00016 2.53424 R12 2.74950 0.00008 -0.00028 0.00021 -0.00007 2.74942 R13 2.45764 0.00004 -0.00031 0.00022 -0.00010 2.45755 R14 2.60347 0.00008 0.00034 -0.00012 0.00021 2.60369 R15 2.18825 0.00015 -0.00007 0.00012 0.00004 2.18829 R16 2.04164 -0.00003 0.00007 -0.00010 -0.00002 2.04162 R17 2.04170 -0.00003 0.00004 -0.00008 -0.00003 2.04166 R18 2.86548 0.00006 0.00057 -0.00025 0.00032 2.86580 R19 2.05447 -0.00003 -0.00001 -0.00007 -0.00008 2.05439 R20 2.06625 -0.00007 -0.00006 -0.00009 -0.00014 2.06611 R21 2.94716 0.00005 -0.00031 0.00060 0.00029 2.94745 R22 2.77801 -0.00004 -0.00027 0.00002 -0.00024 2.77777 R23 2.80091 -0.00008 -0.00030 -0.00012 -0.00042 2.80050 R24 2.78130 0.00000 0.00011 -0.00014 -0.00003 2.78127 R25 2.98215 -0.00010 0.00010 -0.00022 -0.00013 2.98202 R26 2.54441 0.00003 0.00032 -0.00013 0.00019 2.54461 R27 2.04656 -0.00001 0.00004 -0.00004 -0.00000 2.04656 R28 2.74653 0.00005 -0.00022 0.00004 -0.00018 2.74636 R29 2.54293 0.00008 0.00003 0.00022 0.00025 2.54318 R30 2.05711 -0.00002 0.00020 -0.00013 0.00007 2.05717 R31 2.51845 -0.00005 -0.00021 0.00019 -0.00002 2.51843 R32 2.79238 0.00003 0.00004 0.00007 0.00012 2.79250 R33 2.05126 -0.00003 0.00003 -0.00006 -0.00003 2.05123 R34 2.58548 0.00002 -0.00007 0.00008 0.00000 2.58549 R35 2.04128 -0.00003 0.00010 -0.00012 -0.00002 2.04126 R36 2.78755 0.00002 -0.00010 0.00010 -0.00000 2.78754 R37 2.64808 0.00007 -0.00002 0.00010 0.00008 2.64816 R38 2.64691 0.00007 0.00042 -0.00015 0.00026 2.64718 R39 2.61847 0.00002 -0.00034 0.00024 -0.00010 2.61837 R40 2.04960 -0.00006 0.00011 -0.00017 -0.00005 2.04954 R41 2.64600 0.00003 0.00025 -0.00011 0.00014 2.64614 R42 2.04866 -0.00003 0.00011 -0.00012 -0.00001 2.04865 R43 2.64376 0.00005 0.00012 -0.00001 0.00011 2.64386 R44 2.71755 -0.00009 -0.00021 -0.00002 -0.00022 2.71733 R45 2.62078 -0.00002 -0.00041 0.00021 -0.00019 2.62058 R46 2.04898 -0.00003 0.00016 -0.00015 0.00002 2.04899 R47 2.04744 -0.00003 -0.00004 -0.00002 -0.00007 2.04737 A1 1.55379 -0.00000 0.00035 -0.00028 0.00007 1.55385 A2 1.86969 0.00001 -0.00038 0.00031 -0.00007 1.86962 A3 1.79508 -0.00011 0.00126 -0.00102 0.00023 1.79531 A4 1.79503 0.00003 0.00059 -0.00045 0.00015 1.79517 A5 1.91213 0.00002 -0.00036 0.00026 -0.00010 1.91203 A6 2.09840 -0.00005 -0.00043 0.00005 -0.00037 2.09803 A7 2.27263 0.00003 0.00080 -0.00031 0.00048 2.27311 A8 1.94945 -0.00005 0.00024 -0.00023 0.00001 1.94945 A9 1.99843 0.00003 -0.00097 0.00078 -0.00020 1.99823 A10 2.15967 0.00000 0.00057 -0.00036 0.00021 2.15988 A11 2.12509 -0.00003 0.00040 -0.00041 -0.00001 2.12508 A12 1.92409 0.00004 -0.00052 0.00043 -0.00008 1.92401 A13 2.21669 0.00003 0.00026 -0.00004 0.00022 2.21691 A14 2.14238 -0.00007 0.00025 -0.00038 -0.00013 2.14225 A15 1.92427 0.00005 -0.00047 0.00015 -0.00032 1.92395 A16 1.88733 -0.00000 0.00022 0.00015 0.00037 1.88770 A17 1.90462 -0.00001 0.00011 -0.00008 0.00002 1.90464 A18 1.96213 0.00001 0.00030 0.00007 0.00038 1.96251 A19 1.87453 -0.00005 -0.00048 -0.00008 -0.00055 1.87397 A20 1.91045 0.00000 0.00031 -0.00022 0.00009 1.91054 A21 1.98056 -0.00003 -0.00067 0.00014 -0.00052 1.98004 A22 2.00639 -0.00002 -0.00035 0.00011 -0.00024 2.00616 A23 2.00219 -0.00003 0.00020 -0.00007 0.00013 2.00232 A24 2.11598 0.00006 0.00056 -0.00009 0.00047 2.11644 A25 2.10674 0.00006 0.00055 -0.00003 0.00052 2.10726 A26 2.03388 0.00004 -0.00072 0.00017 -0.00055 2.03334 A27 2.14941 -0.00003 -0.00019 -0.00018 -0.00037 2.14904 A28 1.94661 -0.00002 0.00051 -0.00018 0.00033 1.94694 A29 2.07480 0.00001 -0.00005 0.00031 0.00026 2.07506 A30 2.10558 0.00002 0.00014 0.00004 0.00018 2.10576 A31 2.09928 0.00008 0.00023 0.00010 0.00033 2.09961 A32 2.08561 -0.00005 -0.00007 -0.00008 -0.00015 2.08546 A33 2.09818 -0.00003 -0.00017 -0.00001 -0.00019 2.09800 A34 2.11008 -0.00001 0.00064 -0.00044 0.00019 2.11028 A35 2.07352 0.00007 0.00002 0.00016 0.00018 2.07369 A36 2.08237 -0.00006 -0.00064 0.00017 -0.00046 2.08190 A37 2.01658 -0.00004 0.00070 -0.00023 0.00048 2.01706 A38 2.06550 0.00002 -0.00052 0.00018 -0.00034 2.06516 A39 2.18165 0.00002 0.00002 -0.00009 -0.00007 2.18158 A40 2.15455 0.00002 -0.00034 -0.00015 -0.00049 2.15406 A41 2.06193 -0.00005 -0.00036 -0.00007 -0.00043 2.06151 A42 2.12917 0.00004 0.00009 -0.00015 -0.00006 2.12911 A43 2.08319 0.00001 0.00034 0.00026 0.00061 2.08380 A44 2.18377 -0.00000 -0.00024 0.00029 0.00005 2.18382 A45 2.03306 -0.00005 0.00015 -0.00033 -0.00018 2.03288 A46 2.12864 -0.00004 -0.00026 0.00004 -0.00022 2.12842 A47 1.93575 -0.00000 0.00037 -0.00032 0.00005 1.93580 A48 1.94905 0.00004 0.00006 0.00004 0.00011 1.94916 A49 1.99287 0.00001 -0.00033 0.00025 -0.00008 1.99278 A50 2.19280 -0.00005 -0.00021 0.00006 -0.00015 2.19265 A51 2.09745 0.00004 0.00054 -0.00031 0.00023 2.09768 A52 1.93181 0.00002 -0.00036 0.00031 -0.00005 1.93176 A53 2.10084 -0.00001 0.00080 -0.00050 0.00030 2.10114 A54 2.25053 -0.00001 -0.00045 0.00019 -0.00025 2.25028 A55 1.99680 0.00002 0.00011 -0.00005 0.00006 1.99686 A56 2.07863 0.00001 -0.00001 0.00002 0.00001 2.07865 A57 2.20772 -0.00003 -0.00010 0.00002 -0.00007 2.20765 A58 2.11634 -0.00004 -0.00006 -0.00003 -0.00010 2.11624 A59 2.08743 0.00002 -0.00005 0.00007 0.00002 2.08745 A60 2.07942 0.00002 0.00011 -0.00003 0.00008 2.07949 A61 2.10648 -0.00001 -0.00006 0.00001 -0.00005 2.10644 A62 2.10067 0.00003 -0.00012 0.00017 0.00005 2.10071 A63 2.07600 -0.00002 0.00017 -0.00018 -0.00000 2.07600 A64 2.08719 -0.00004 0.00011 -0.00016 -0.00005 2.08713 A65 2.10240 -0.00001 0.00012 -0.00012 0.00000 2.10240 A66 2.09359 0.00005 -0.00023 0.00028 0.00005 2.09364 A67 2.09985 0.00008 -0.00017 0.00029 0.00012 2.09997 A68 2.09104 -0.00005 0.00000 -0.00010 -0.00010 2.09094 A69 2.09229 -0.00003 0.00017 -0.00019 -0.00002 2.09227 A70 2.08751 -0.00006 0.00022 -0.00027 -0.00005 2.08746 A71 2.09314 0.00005 -0.00030 0.00031 0.00002 2.09315 A72 2.10254 0.00000 0.00008 -0.00005 0.00003 2.10258 A73 2.10590 0.00001 -0.00020 0.00016 -0.00004 2.10586 A74 2.07832 0.00002 -0.00015 0.00015 0.00000 2.07832 A75 2.09896 -0.00004 0.00036 -0.00031 0.00004 2.09900 A76 3.14103 0.00006 -0.00092 0.00065 -0.00027 3.14077 A77 3.14133 0.00001 -0.00001 0.00046 0.00044 3.14177 D1 0.00845 0.00001 0.00007 0.00020 0.00027 0.00872 D2 3.13716 0.00000 -0.00036 0.00034 -0.00002 3.13714 D3 -0.00967 -0.00001 -0.00002 -0.00023 -0.00025 -0.00992 D4 3.12756 -0.00000 0.00005 -0.00013 -0.00008 3.12748 D5 -0.90125 0.00001 -0.00167 0.00085 -0.00082 -0.90207 D6 1.64110 0.00005 -0.00213 0.00106 -0.00107 1.64003 D7 2.86215 -0.00002 -0.00199 0.00080 -0.00119 2.86096 D8 -0.00604 -0.00004 -0.00005 -0.00059 -0.00065 -0.00669 D9 3.13464 0.00000 0.00023 -0.00016 0.00007 3.13471 D10 0.00505 0.00003 -0.00014 0.00036 0.00022 0.00528 D11 -3.13062 -0.00001 0.00066 -0.00068 -0.00002 -3.13065 D12 -0.00099 -0.00002 -0.00030 -0.00030 -0.00060 -0.00159 D13 3.13447 -0.00001 0.00107 -0.00055 0.00052 3.13499 D14 0.00444 0.00004 0.00022 0.00057 0.00078 0.00522 D15 -3.13626 -0.00000 -0.00007 0.00014 0.00008 -3.13618 D16 -0.00273 -0.00000 0.00029 -0.00005 0.00024 -0.00249 D17 3.13325 0.00003 -0.00047 0.00094 0.00048 3.13372 D18 -3.13739 -0.00002 -0.00125 0.00023 -0.00102 -3.13840 D19 -0.00141 0.00001 -0.00201 0.00122 -0.00078 -0.00219 D20 -0.81995 -0.00000 -0.00110 0.00023 -0.00087 -0.82083 D21 -2.97152 -0.00004 -0.00132 -0.00006 -0.00138 -2.97290 D22 1.23490 -0.00003 -0.00189 0.00017 -0.00172 1.23318 D23 2.31408 0.00002 0.00058 -0.00008 0.00050 2.31458 D24 0.16251 -0.00002 0.00035 -0.00036 -0.00001 0.16250 D25 -1.91425 -0.00002 -0.00021 -0.00013 -0.00034 -1.91460 D26 -0.00469 -0.00001 -0.00010 -0.00012 -0.00022 -0.00491 D27 -3.13417 -0.00000 0.00031 -0.00025 0.00006 -3.13411 D28 -0.00310 0.00000 0.00008 -0.00006 0.00002 -0.00307 D29 -3.13769 0.00000 -0.00022 0.00024 0.00001 -3.13768 D30 1.20569 -0.00000 0.00104 0.00004 0.00108 1.20677 D31 -1.29484 -0.00002 0.00191 -0.00027 0.00165 -1.29320 D32 -2.59883 -0.00002 0.00121 0.00008 0.00129 -2.59755 D33 -2.97016 0.00003 0.00120 0.00038 0.00158 -2.96858 D34 0.81249 0.00002 0.00207 0.00007 0.00215 0.81464 D35 -0.49150 0.00002 0.00137 0.00042 0.00179 -0.48971 D36 -0.86763 0.00000 0.00146 0.00010 0.00155 -0.86608 D37 2.91502 -0.00001 0.00233 -0.00021 0.00213 2.91714 D38 1.61103 -0.00001 0.00163 0.00014 0.00177 1.61279 D39 -0.03652 -0.00004 0.00011 -0.00049 -0.00037 -0.03689 D40 -2.56201 -0.00001 0.00068 -0.00009 0.00059 -2.56142 D41 2.45526 -0.00002 -0.00087 -0.00017 -0.00104 2.45422 D42 -0.07022 0.00000 -0.00031 0.00023 -0.00009 -0.07031 D43 0.07254 0.00001 0.00012 0.00004 0.00016 0.07270 D44 2.66870 -0.00001 0.00010 0.00004 0.00014 2.66884 D45 -2.39850 0.00001 0.00025 -0.00008 0.00017 -2.39833 D46 0.19766 0.00000 0.00023 -0.00008 0.00015 0.19781 D47 -2.88187 0.00003 0.00260 0.00046 0.00306 -2.87881 D48 0.27574 0.00002 0.00317 -0.00009 0.00308 0.27882 D49 -0.28724 0.00000 0.00192 0.00009 0.00201 -0.28523 D50 2.87037 -0.00000 0.00249 -0.00046 0.00203 2.87240 D51 2.28695 0.00002 0.00296 0.00037 0.00333 2.29028 D52 -0.83862 0.00001 0.00352 -0.00017 0.00335 -0.83528 D53 0.07882 -0.00004 -0.00405 -0.00062 -0.00467 0.07414 D54 3.08041 -0.00002 -0.00342 -0.00032 -0.00375 3.07666 D55 -2.47347 -0.00003 -0.00315 -0.00034 -0.00350 -2.47697 D56 0.52813 -0.00002 -0.00252 -0.00005 -0.00258 0.52555 D57 1.24688 -0.00005 -0.00414 -0.00074 -0.00487 1.24201 D58 -2.03471 -0.00003 -0.00351 -0.00044 -0.00395 -2.03866 D59 -0.20214 0.00000 -0.00066 -0.00045 -0.00111 -0.20324 D60 -2.55447 -0.00000 -0.00092 -0.00016 -0.00108 -2.55555 D61 2.31942 0.00001 0.00058 -0.00019 0.00038 2.31981 D62 -0.03291 0.00000 0.00032 0.00009 0.00041 -0.03250 D63 3.13516 -0.00000 -0.00101 0.00049 -0.00051 3.13464 D64 -0.20710 -0.00001 -0.00088 -0.00015 -0.00102 -0.20813 D65 -0.02257 0.00000 -0.00157 0.00104 -0.00053 -0.02310 D66 2.91835 -0.00000 -0.00145 0.00040 -0.00104 2.91731 D67 -2.83324 0.00001 0.00070 -0.00055 0.00016 -2.83308 D68 0.50832 0.00001 -0.00033 0.00016 -0.00016 0.50816 D69 0.50480 0.00002 0.00051 0.00014 0.00066 0.50545 D70 -2.43683 0.00002 -0.00053 0.00085 0.00033 -2.43649 D71 -0.26675 -0.00006 -0.00134 -0.00011 -0.00145 -0.26821 D72 2.65977 -0.00006 -0.00030 -0.00085 -0.00113 2.65863 D73 2.73676 0.00005 0.00297 0.00040 0.00337 2.74013 D74 -0.25924 0.00005 0.00236 0.00008 0.00244 -0.25680 D75 -0.11770 -0.00002 0.00180 -0.00025 0.00155 -0.11615 D76 3.01030 -0.00003 0.00134 -0.00010 0.00123 3.01153 D77 1.20002 0.00002 0.00141 0.00028 0.00169 1.20171 D78 -1.95517 0.00002 0.00095 0.00043 0.00138 -1.95379 D79 -2.73608 0.00001 0.00179 -0.00015 0.00164 -2.73444 D80 0.39192 0.00001 0.00133 -0.00000 0.00133 0.39324 D81 0.00940 0.00001 -0.00003 0.00022 0.00019 0.00958 D82 -3.13980 0.00000 0.00030 -0.00011 0.00019 -3.13961 D83 -3.12736 -0.00000 -0.00011 0.00011 -0.00000 -3.12736 D84 0.00662 -0.00000 0.00022 -0.00021 0.00001 0.00663 D85 -3.01884 -0.00001 -0.00042 -0.00040 -0.00081 -3.01966 D86 0.12377 -0.00001 -0.00030 -0.00055 -0.00085 0.12292 D87 0.13068 -0.00001 -0.00077 -0.00006 -0.00082 0.12985 D88 -3.00989 -0.00001 -0.00064 -0.00021 -0.00086 -3.01075 D89 -3.13343 -0.00000 0.00001 -0.00008 -0.00006 -3.13349 D90 0.01686 -0.00000 -0.00010 -0.00007 -0.00017 0.01669 D91 0.00715 0.00000 -0.00011 0.00008 -0.00003 0.00712 D92 -3.12575 -0.00000 -0.00022 0.00009 -0.00014 -3.12588 D93 3.13497 0.00000 -0.00002 0.00008 0.00006 3.13503 D94 -0.00527 0.00000 -0.00009 0.00012 0.00003 -0.00524 D95 -0.00563 -0.00000 0.00010 -0.00007 0.00003 -0.00560 D96 3.13732 0.00000 0.00003 -0.00003 0.00000 3.13732 D97 -0.00367 -0.00000 0.00008 -0.00006 0.00002 -0.00365 D98 -3.14100 -0.00000 -0.00002 -0.00001 -0.00003 -3.14103 D99 3.12934 0.00000 0.00019 -0.00007 0.00012 3.12947 D100 -0.00799 0.00000 0.00010 -0.00002 0.00008 -0.00791 D101 -0.00139 0.00000 -0.00004 0.00003 -0.00001 -0.00140 D102 -3.14071 0.00000 -0.00005 0.00003 -0.00001 -3.14072 D103 3.13596 0.00000 0.00005 -0.00002 0.00004 3.13599 D104 -0.00335 0.00000 0.00005 -0.00001 0.00004 -0.00332 D105 0.00289 0.00000 0.00003 -0.00002 0.00001 0.00290 D106 -3.14007 0.00000 -0.00005 0.00005 -0.00000 -3.14007 D107 -3.14099 0.00000 0.00004 -0.00002 0.00001 -3.14097 D108 -0.00076 0.00000 -0.00004 0.00004 0.00000 -0.00076 D109 0.00067 -0.00000 -0.00006 0.00004 -0.00002 0.00065 D110 3.14089 -0.00000 0.00001 0.00000 0.00001 3.14090 D111 -3.13955 -0.00000 0.00002 -0.00003 -0.00001 -3.13956 D112 0.00067 -0.00000 0.00009 -0.00007 0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000314 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.010502 0.000006 NO RMS Displacement 0.002066 0.000004 NO Predicted change in Energy=-1.451725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628833 5.306747 7.289202 2 9 0 -1.113005 7.942097 3.848236 3 9 0 3.892547 9.616334 3.873574 4 8 0 3.108599 5.623434 4.900913 5 1 0 3.248711 5.388194 3.961749 6 7 0 5.270564 7.446393 0.953488 7 7 0 4.344126 6.052335 2.457917 8 7 0 4.953552 7.082004 3.084134 9 7 0 2.052160 7.542204 8.477675 10 7 0 -0.387755 9.407821 15.448631 11 6 0 4.557859 6.316651 1.181513 12 6 0 5.497678 7.902407 2.173469 13 6 0 4.938668 7.167658 4.536467 14 6 0 3.537014 6.924505 5.061883 15 6 0 2.421788 8.006128 4.923685 16 6 0 1.063033 7.516348 4.591866 17 6 0 0.118696 8.373428 4.159626 18 6 0 0.353523 9.803556 4.267781 19 6 0 1.642502 10.186393 4.211841 20 6 0 2.665178 9.345608 4.364486 21 6 0 3.073375 7.576322 6.295120 22 6 0 2.289397 6.918795 7.361287 23 6 0 0.992943 5.528236 8.865566 24 6 0 1.317436 6.766780 9.347884 25 6 0 0.951042 7.318506 10.665946 26 6 0 0.332412 6.523720 11.640310 27 6 0 -0.015419 7.056509 12.871159 28 6 0 0.258714 8.402246 13.144327 29 6 0 0.881354 9.205492 12.182807 30 6 0 1.223445 8.662132 10.953654 31 6 0 -0.099266 8.959748 14.420546 32 1 0 4.186520 5.672691 0.397524 33 1 0 6.032919 8.801460 2.442706 34 1 0 0.830526 6.465673 4.713893 35 1 0 -0.474577 10.441424 4.571826 36 1 0 3.702478 8.367812 6.690096 37 1 0 0.420262 4.744134 9.338877 38 1 0 0.125602 5.477321 11.443905 39 1 0 -0.493393 6.438097 13.622412 40 1 0 1.091936 10.246386 12.401575 41 1 0 1.705381 9.274564 10.201012 42 1 0 5.325766 8.142495 4.822325 43 1 0 5.581878 6.385212 4.948105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.128645 0.000000 3 F 5.946719 5.278188 0.000000 4 O 2.827353 4.930139 4.196814 0.000000 5 H 3.701700 5.055678 4.277787 0.978262 0.000000 6 N 7.614563 7.026751 3.890305 4.855866 4.168178 7 N 5.591962 5.940073 3.861359 2.771049 1.975482 8 N 5.646937 6.174684 2.858631 2.971863 2.558453 9 N 2.566894 5.622268 5.374643 4.194159 5.144422 10 N 9.352097 11.715097 12.342869 11.738843 12.701565 11 C 6.848574 6.473962 4.310190 4.051523 3.210236 12 C 6.919258 6.819644 2.899025 4.282565 3.817991 13 C 4.689942 6.139721 2.744049 2.422108 2.520466 14 C 3.349514 4.912342 2.963853 1.379216 1.911455 15 C 3.675746 3.695329 2.420461 2.479810 2.909072 16 C 3.532434 2.338673 3.596114 2.804100 3.115008 17 C 4.634576 1.341677 3.983541 4.129346 4.329870 18 C 5.565671 2.406606 3.565831 5.046259 5.288780 19 C 5.768994 3.572380 2.345654 4.841989 5.066080 20 C 5.093170 4.063376 1.349342 3.786682 4.020427 21 C 2.868079 4.862798 3.270562 2.399755 3.203633 22 C 1.743628 4.996500 4.691583 2.898705 3.849659 23 C 1.714158 5.952760 7.073913 4.494835 5.399585 24 C 2.542998 6.126545 6.687244 4.928596 5.885641 25 C 3.988606 7.150548 7.750406 6.384664 7.345178 26 C 4.700412 8.050928 9.086309 7.344195 8.291834 27 C 6.076469 9.132475 10.138118 8.679747 9.634075 28 C 6.763270 9.408010 10.031232 9.154098 10.116537 29 C 6.301294 8.662489 8.847567 8.415328 9.368134 30 C 4.985094 7.514281 7.626411 7.030161 7.981673 31 C 8.196756 10.669444 11.296208 10.585122 11.547787 32 H 7.360089 6.718823 5.265136 4.630858 3.696502 33 H 7.422771 7.333365 2.700480 4.969334 4.659365 34 H 2.934727 2.589692 4.473117 2.435972 2.752145 35 H 6.178461 2.679143 4.498901 6.013359 6.306362 36 H 3.745538 5.607699 3.086702 3.329486 4.065452 37 H 2.445065 6.536437 8.103372 5.262684 6.109700 38 H 4.421578 8.081055 9.414415 7.192382 8.108293 39 H 6.774463 9.908606 11.152467 9.471144 10.413167 40 H 7.129141 9.128588 8.998178 9.038725 9.974185 41 H 4.922202 7.076478 6.703505 6.587171 7.510934 42 H 5.272027 6.515120 2.264166 3.356736 3.555407 43 H 4.719151 6.960967 3.801131 2.588366 2.722243 6 7 8 9 10 6 N 0.000000 7 N 2.250553 0.000000 8 N 2.184703 1.350469 0.000000 9 N 8.184173 6.611377 6.141673 0.000000 10 N 15.683525 14.227039 13.668203 7.617607 0.000000 11 C 1.355087 1.320890 2.088613 7.811177 15.413147 12 C 1.322075 2.198717 1.341060 7.193354 14.599127 13 C 3.609097 2.432652 1.454933 4.899524 12.347650 14 C 4.489596 2.862298 2.437802 3.775444 11.377838 15 C 4.918464 3.686828 3.263094 3.603151 10.983295 16 C 5.562913 4.178833 4.195003 4.009807 11.115386 17 C 6.138441 5.112490 5.118622 4.803620 11.347603 18 C 6.381070 5.768205 5.474316 5.071714 11.212382 19 C 5.593504 5.240750 4.676751 5.035563 11.445243 20 C 4.693608 4.159270 3.464082 4.532812 11.497067 21 C 5.777331 4.319893 3.753645 2.409894 9.955932 22 C 7.087002 5.386622 5.041666 1.300478 8.875108 23 C 9.196649 7.250040 7.178132 2.308348 7.764937 24 C 9.303493 7.559295 7.249502 1.377813 6.863081 25 C 10.630450 8.971508 8.576707 2.459885 5.388107 26 C 11.808676 10.031570 9.740368 3.741270 4.831148 27 C 13.043178 11.333561 10.976210 4.879906 3.508656 28 C 13.215477 11.679556 11.179983 5.072845 2.595944 29 C 12.184301 10.793826 10.192048 4.226738 3.509585 30 C 10.856358 9.419514 8.850980 2.841035 4.832891 31 C 14.576933 13.088212 12.552735 6.477329 1.157996 32 H 2.151806 2.100997 3.129277 8.563843 16.168210 33 H 2.152942 3.226444 2.129082 7.338461 14.517122 34 H 5.900542 4.195911 4.476084 4.100898 11.197100 35 H 7.420864 6.852198 6.554656 5.481381 10.926151 36 H 6.018020 4.866671 4.027586 2.569167 9.722323 37 H 10.056956 8.028432 8.070822 3.351710 7.728646 38 H 11.848912 9.943569 9.786209 4.095594 5.634731 39 H 13.954981 12.173593 11.880200 5.845273 3.487907 40 H 12.504383 11.271342 10.570719 4.861237 3.489588 41 H 10.078166 8.792113 8.124524 2.468039 5.651238 42 H 3.931349 3.304968 2.069902 4.943524 12.131107 43 H 4.144875 2.800692 2.086793 5.124002 12.451254 11 12 13 14 15 11 C 0.000000 12 C 2.093289 0.000000 13 C 3.482089 2.536948 0.000000 14 C 4.058187 3.625387 1.516516 0.000000 15 C 4.628281 4.127413 2.680980 1.559723 0.000000 16 C 5.028279 5.065941 3.891684 2.586846 1.481959 17 C 5.727623 5.753271 4.982773 3.820778 2.454166 18 C 6.273755 5.870507 5.295631 4.365106 2.817567 19 C 5.714639 4.922797 4.481390 3.866738 2.422306 20 C 4.784155 3.860886 3.153062 2.666121 1.471785 21 C 5.471694 4.792867 2.595994 1.469932 1.578015 22 C 6.610454 6.178512 3.880745 2.616073 2.672400 23 C 8.507344 8.409131 6.082562 4.784336 4.870316 24 C 8.797305 8.380710 6.035211 4.829204 4.725370 25 C 10.196436 9.650647 7.313989 6.184497 5.967368 26 C 11.282008 10.872066 8.490986 7.328424 7.188607 27 C 12.574183 12.064424 9.696516 8.580326 8.366845 28 C 12.881819 12.167838 9.875294 8.846291 8.509686 29 C 11.953684 11.099339 8.892755 7.934922 7.517065 30 C 10.588406 9.794789 7.564167 6.563910 6.182790 31 C 14.280994 13.506837 11.237767 10.244478 9.871954 32 H 1.080378 3.137634 4.464471 4.872899 5.389373 33 H 3.152885 1.080402 2.872373 4.075855 4.452873 34 H 5.137405 5.504568 4.171463 2.767074 2.224664 35 H 7.337124 6.918566 6.326296 5.357401 3.800448 36 H 5.939985 4.882546 2.758016 2.182107 2.211603 37 H 9.280900 9.332626 7.025141 5.723708 5.842998 38 H 11.210088 10.985500 8.586941 7.379856 7.360747 39 H 13.427802 13.004439 10.611030 9.474357 9.307248 40 H 12.383264 11.380639 9.280940 8.419286 7.918719 41 H 9.911470 8.983639 6.854215 5.940396 5.474701 42 H 4.144744 2.665264 1.087136 2.177275 2.908945 43 H 3.903913 3.163475 1.093337 2.117841 3.551637 16 17 18 19 20 16 C 0.000000 17 C 1.346548 0.000000 18 C 2.416559 1.453309 0.000000 19 C 2.758504 2.368872 1.345794 0.000000 20 C 2.442287 2.733436 2.358563 1.332698 0.000000 21 C 2.635554 3.731734 4.058111 3.633169 2.650348 22 C 3.087188 4.132618 4.651799 4.584177 3.874461 23 C 4.714024 5.568240 6.310852 6.616458 6.134201 24 C 4.821440 5.562043 5.996548 6.178865 5.770704 25 C 6.078333 6.643633 6.889776 7.096363 6.837822 26 C 7.155395 7.708937 8.069197 8.385324 8.145088 27 C 8.361890 8.811530 9.038832 9.355676 9.208097 28 C 8.635759 8.985837 8.986975 9.213433 9.152410 29 C 7.778727 8.102185 7.955119 8.067082 8.020461 30 C 6.466135 6.889313 6.838166 6.924668 6.779592 31 C 10.001865 10.279969 10.197826 10.428618 10.436253 32 H 5.545065 6.163975 6.836287 6.433860 5.616190 33 H 5.565085 6.173254 6.049020 4.931900 3.915484 34 H 1.082991 2.110319 3.401179 3.841240 3.432501 35 H 3.304651 2.190545 1.088608 2.162558 3.331946 36 H 3.477676 4.387118 4.375440 3.700336 2.727735 37 H 5.534658 6.331458 7.163674 7.576184 7.138472 38 H 7.210191 7.838890 8.382423 8.762368 8.457616 39 H 9.226910 9.678041 9.977610 10.352325 10.204871 40 H 8.273180 8.507931 8.179239 8.208439 8.239010 41 H 5.913244 6.310939 6.108239 6.058511 5.915344 42 H 4.314634 5.254149 5.271608 4.256365 2.955644 43 H 4.671866 5.866946 6.283599 5.523562 4.196629 21 22 23 24 25 21 C 0.000000 22 C 1.477727 0.000000 23 C 3.889736 2.424315 0.000000 24 C 3.613593 2.216842 1.368180 0.000000 25 C 4.865685 3.587720 2.539329 1.475104 0.000000 26 C 6.098517 4.721855 3.021008 2.506903 1.401347 27 C 7.283896 5.974097 4.404223 3.778082 2.421911 28 C 7.450913 6.306176 5.206420 4.267155 2.792164 29 C 6.490301 5.518934 4.953660 3.764873 2.422073 30 C 5.128661 4.132866 3.772870 2.485899 1.400825 31 C 8.831878 7.726859 6.620121 5.705090 4.230112 32 H 6.296391 7.324332 9.051383 9.462432 10.891167 33 H 5.010085 6.461488 8.795936 8.605649 9.779893 34 H 2.960438 3.056520 4.259291 4.669221 6.014049 35 H 4.875091 5.275373 6.687992 6.286896 6.994520 36 H 1.085465 2.132358 4.487477 3.913512 4.947609 37 H 4.932013 3.483343 1.080187 2.212713 2.944526 38 H 6.293263 4.840209 2.720791 2.734314 2.162530 39 H 8.228403 6.868529 5.066027 4.653893 3.406201 40 H 6.952995 6.157214 5.896957 4.635034 3.406573 41 H 4.473413 3.735607 4.040539 2.677183 2.147406 42 H 2.750081 4.142862 6.477307 6.200000 7.346093 43 H 3.086386 4.116866 6.094196 6.139146 7.416831 26 27 28 29 30 26 C 0.000000 27 C 1.385583 0.000000 28 C 2.407562 1.400277 0.000000 29 C 2.790616 2.428200 1.399073 0.000000 30 C 2.416246 2.790992 2.407757 1.386753 0.000000 31 C 3.721598 2.455596 1.437948 2.455501 3.722564 32 H 11.915478 13.234908 13.614665 12.739611 11.364350 33 H 11.058019 12.181128 12.166573 11.025943 9.776844 34 H 6.944547 8.222268 8.668881 7.955744 6.626722 35 H 8.121767 8.974821 8.842157 7.828992 6.839363 36 H 6.265991 7.331290 7.315586 6.231398 4.940664 37 H 2.910540 4.244280 5.281035 5.310769 4.313157 38 H 1.084572 2.133255 3.385903 3.875099 3.404208 39 H 2.148957 1.084101 2.156875 3.408940 3.875066 40 H 3.874873 3.409114 2.155642 1.084281 2.150263 41 H 3.394667 3.874352 3.393654 2.147395 1.083423 42 H 8.604588 9.720666 9.746702 8.663686 7.395421 43 H 8.506566 9.723947 9.979105 9.076883 7.761888 31 32 33 34 35 31 C 0.000000 32 H 15.027237 0.000000 33 H 13.457244 4.169071 0.000000 34 H 10.064991 5.524722 6.138329 0.000000 35 H 9.966620 7.867112 7.040607 4.186894 0.000000 36 H 8.635017 6.862538 4.864085 3.971351 5.121985 37 H 6.623042 9.746522 9.773484 4.952018 7.482288 38 H 4.586748 11.770801 11.268002 6.838627 8.498706 39 H 2.674151 14.049381 13.159182 9.006400 9.896469 40 H 2.674068 13.213341 11.210718 8.571032 7.987301 41 H 4.600036 10.734892 8.896219 6.226052 6.148294 42 H 11.055530 5.193908 2.568440 4.799029 6.244342 43 H 11.341550 4.812743 3.509803 4.757801 7.298978 36 37 38 39 40 36 H 0.000000 37 H 5.560578 0.000000 38 H 6.614203 2.248451 0.000000 39 H 8.329835 4.696058 2.460110 0.000000 40 H 6.554767 6.332934 4.959326 4.301951 0.000000 41 H 4.139701 4.787443 4.296457 4.958441 2.482586 42 H 2.484834 7.484121 8.831205 10.686867 8.932901 43 H 3.239965 6.972395 8.531742 10.590341 9.519583 41 42 43 41 H 0.000000 42 H 6.581720 0.000000 43 H 7.139230 1.780296 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277934 0.0637972 0.0618813 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4646660966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.003319 -0.001067 0.000602 Rot= 1.000000 0.000016 0.000018 -0.000088 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1046 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3017 2930. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387175 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047976 -0.000081065 -0.000008846 2 9 -0.000103125 -0.000085539 -0.000017219 3 9 -0.000084464 -0.000042798 0.000099728 4 8 -0.000018186 -0.000091425 -0.000197492 5 1 -0.000008584 0.000050123 0.000261968 6 7 0.000072837 0.000116384 -0.000338110 7 7 0.000036311 0.000045758 0.000028084 8 7 0.000064288 -0.000043253 -0.000216101 9 7 -0.000005644 0.000066191 0.000059119 10 7 -0.000019436 0.000070490 0.000077156 11 6 -0.000004265 -0.000047695 0.000180639 12 6 -0.000130920 -0.000055809 0.000213984 13 6 -0.000078559 0.000028519 0.000022955 14 6 0.000191619 0.000040356 -0.000042429 15 6 -0.000119887 0.000002612 0.000218733 16 6 -0.000004268 0.000084072 -0.000003919 17 6 0.000140794 0.000038754 -0.000025029 18 6 -0.000108519 0.000058510 0.000042479 19 6 0.000058869 -0.000035306 -0.000115107 20 6 0.000104250 0.000054572 -0.000041973 21 6 -0.000088517 -0.000047279 -0.000104466 22 6 0.000014599 -0.000015881 0.000012577 23 6 0.000035479 0.000015092 -0.000023098 24 6 0.000000685 -0.000001300 -0.000006289 25 6 0.000014824 0.000079826 -0.000006864 26 6 0.000013876 -0.000074847 -0.000089080 27 6 -0.000054707 0.000049669 0.000168082 28 6 0.000021015 -0.000041309 -0.000097735 29 6 -0.000006633 0.000131346 0.000103367 30 6 0.000002786 -0.000125615 -0.000060915 31 6 0.000016520 -0.000115683 -0.000064498 32 1 0.000003910 0.000018334 0.000014208 33 1 0.000010075 -0.000032635 0.000021613 34 1 0.000002771 0.000008452 -0.000004863 35 1 0.000041627 -0.000009423 0.000029894 36 1 0.000012597 -0.000002331 -0.000040976 37 1 0.000020870 0.000000663 -0.000036334 38 1 -0.000001959 0.000034253 0.000023972 39 1 0.000012451 -0.000003038 -0.000033855 40 1 0.000002287 -0.000035567 -0.000021760 41 1 -0.000004016 0.000013170 0.000017166 42 1 0.000020178 -0.000024861 0.000004829 43 1 -0.000025854 0.000005513 -0.000003596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338110 RMS 0.000080462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265575 RMS 0.000042412 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -1.55D-06 DEPred=-1.45D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.6008D-01 4.5820D-02 Trust test= 1.07D+00 RLast= 1.53D-02 DXMaxT set to 3.33D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00673 0.01048 0.01100 0.01126 Eigenvalues --- 0.01442 0.01510 0.01592 0.01679 0.01701 Eigenvalues --- 0.01786 0.01791 0.01836 0.01925 0.02027 Eigenvalues --- 0.02091 0.02100 0.02117 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02330 0.02358 0.02383 0.02456 0.02505 Eigenvalues --- 0.02525 0.02569 0.02637 0.02914 0.03277 Eigenvalues --- 0.03460 0.04683 0.05643 0.05765 0.06738 Eigenvalues --- 0.08100 0.09160 0.09343 0.11318 0.12739 Eigenvalues --- 0.13917 0.15762 0.15892 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16030 0.16071 Eigenvalues --- 0.16340 0.17910 0.17972 0.20447 0.20964 Eigenvalues --- 0.22019 0.22624 0.22986 0.23104 0.23306 Eigenvalues --- 0.23867 0.24179 0.24323 0.24510 0.24663 Eigenvalues --- 0.24996 0.25007 0.25096 0.25827 0.26228 Eigenvalues --- 0.29730 0.30086 0.30380 0.31404 0.33174 Eigenvalues --- 0.33357 0.33692 0.34267 0.34439 0.35020 Eigenvalues --- 0.35071 0.35098 0.35232 0.35280 0.35377 Eigenvalues --- 0.35410 0.35438 0.35530 0.35603 0.35662 Eigenvalues --- 0.35917 0.35955 0.36522 0.39992 0.41881 Eigenvalues --- 0.42493 0.43215 0.44897 0.45824 0.46314 Eigenvalues --- 0.46739 0.47807 0.48060 0.48884 0.49329 Eigenvalues --- 0.50431 0.51504 0.51811 0.53843 0.54609 Eigenvalues --- 0.55041 0.56967 0.58208 0.59712 0.62382 Eigenvalues --- 0.63960 0.68541 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.26489598D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32738 0.02537 -0.23407 -0.27168 0.05457 RFO-DIIS coefs: 0.00965 0.06860 0.00824 0.00474 0.00720 Iteration 1 RMS(Cart)= 0.00137779 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29498 0.00004 0.00031 -0.00004 0.00027 3.29525 R2 3.23929 -0.00004 0.00000 -0.00009 -0.00008 3.23920 R3 2.53540 0.00013 -0.00052 0.00039 -0.00014 2.53527 R4 2.54989 -0.00012 0.00041 -0.00033 0.00008 2.54997 R5 1.84865 -0.00027 0.00002 -0.00035 -0.00032 1.84832 R6 2.60634 0.00004 0.00034 -0.00010 0.00024 2.60658 R7 2.56074 0.00011 0.00008 0.00013 0.00021 2.56095 R8 2.49836 0.00015 -0.00028 0.00034 0.00007 2.49843 R9 2.55202 -0.00013 0.00036 -0.00030 0.00006 2.55208 R10 2.49612 -0.00003 -0.00012 0.00001 -0.00011 2.49601 R11 2.53424 -0.00010 0.00028 -0.00030 -0.00001 2.53422 R12 2.74942 0.00009 -0.00009 0.00012 0.00004 2.74946 R13 2.45755 0.00006 -0.00014 0.00012 -0.00002 2.45753 R14 2.60369 -0.00001 0.00035 -0.00020 0.00015 2.60384 R15 2.18829 0.00010 0.00003 0.00003 0.00006 2.18836 R16 2.04162 -0.00002 -0.00003 -0.00000 -0.00003 2.04159 R17 2.04166 -0.00002 -0.00004 0.00000 -0.00004 2.04162 R18 2.86580 -0.00000 0.00045 -0.00029 0.00017 2.86597 R19 2.05439 -0.00001 -0.00005 -0.00002 -0.00007 2.05432 R20 2.06611 -0.00002 -0.00020 0.00008 -0.00012 2.06599 R21 2.94745 0.00006 -0.00033 0.00052 0.00019 2.94763 R22 2.77777 -0.00002 -0.00012 0.00003 -0.00009 2.77768 R23 2.80050 -0.00005 -0.00017 -0.00006 -0.00022 2.80027 R24 2.78127 -0.00001 0.00017 -0.00004 0.00013 2.78140 R25 2.98202 -0.00007 -0.00037 -0.00011 -0.00048 2.98153 R26 2.54461 -0.00003 0.00021 -0.00014 0.00007 2.54468 R27 2.04656 -0.00001 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74636 0.00003 0.00010 -0.00005 0.00004 2.74640 R29 2.54318 0.00006 -0.00003 0.00010 0.00007 2.54326 R30 2.05717 -0.00003 0.00007 -0.00009 -0.00001 2.05716 R31 2.51843 -0.00000 -0.00030 0.00015 -0.00014 2.51829 R32 2.79250 0.00000 0.00012 -0.00004 0.00008 2.79258 R33 2.05123 -0.00001 -0.00005 0.00002 -0.00003 2.05120 R34 2.58549 0.00002 -0.00002 0.00003 0.00000 2.58549 R35 2.04126 -0.00003 0.00001 -0.00005 -0.00004 2.04121 R36 2.78754 0.00002 -0.00002 0.00003 0.00001 2.78756 R37 2.64816 0.00003 0.00011 -0.00003 0.00007 2.64824 R38 2.64718 -0.00005 0.00042 -0.00030 0.00012 2.64729 R39 2.61837 0.00008 -0.00022 0.00024 0.00002 2.61839 R40 2.04954 -0.00004 -0.00003 -0.00005 -0.00008 2.04946 R41 2.64614 -0.00004 0.00024 -0.00019 0.00005 2.64619 R42 2.04865 -0.00003 0.00002 -0.00006 -0.00004 2.04861 R43 2.64386 0.00000 0.00015 -0.00008 0.00007 2.64393 R44 2.71733 -0.00000 -0.00031 0.00016 -0.00014 2.71719 R45 2.62058 0.00007 -0.00033 0.00027 -0.00006 2.62052 R46 2.04899 -0.00004 0.00006 -0.00009 -0.00004 2.04896 R47 2.04737 -0.00000 -0.00010 0.00005 -0.00005 2.04732 A1 1.55385 -0.00005 0.00024 -0.00026 -0.00002 1.55383 A2 1.86962 0.00001 -0.00015 0.00022 0.00007 1.86970 A3 1.79531 -0.00020 0.00043 -0.00047 -0.00004 1.79527 A4 1.79517 -0.00002 0.00016 -0.00008 0.00008 1.79525 A5 1.91203 0.00004 -0.00012 0.00008 -0.00004 1.91199 A6 2.09803 0.00002 -0.00052 0.00027 -0.00025 2.09778 A7 2.27311 -0.00005 0.00065 -0.00035 0.00030 2.27341 A8 1.94945 -0.00005 0.00008 -0.00013 -0.00005 1.94940 A9 1.99823 0.00010 -0.00028 0.00024 -0.00004 1.99819 A10 2.15988 -0.00005 0.00028 -0.00020 0.00008 2.15996 A11 2.12508 -0.00005 -0.00000 -0.00004 -0.00004 2.12504 A12 1.92401 0.00008 -0.00019 0.00022 0.00004 1.92405 A13 2.21691 -0.00002 0.00026 -0.00007 0.00019 2.21710 A14 2.14225 -0.00007 -0.00008 -0.00015 -0.00023 2.14202 A15 1.92395 0.00012 -0.00022 0.00025 0.00003 1.92398 A16 1.88770 -0.00004 0.00033 -0.00006 0.00026 1.88796 A17 1.90464 -0.00003 0.00002 -0.00012 -0.00010 1.90454 A18 1.96251 -0.00003 0.00039 -0.00015 0.00024 1.96275 A19 1.87397 -0.00003 -0.00063 0.00021 -0.00043 1.87355 A20 1.91054 0.00001 0.00010 -0.00012 -0.00002 1.91052 A21 1.98004 0.00001 -0.00047 0.00021 -0.00026 1.97977 A22 2.00616 0.00001 -0.00021 0.00014 -0.00006 2.00610 A23 2.00232 -0.00004 -0.00002 -0.00014 -0.00016 2.00215 A24 2.11644 -0.00000 0.00057 -0.00016 0.00042 2.11686 A25 2.10726 0.00004 0.00043 -0.00006 0.00036 2.10762 A26 2.03334 0.00005 -0.00033 0.00005 -0.00029 2.03305 A27 2.14904 -0.00005 -0.00040 -0.00015 -0.00055 2.14849 A28 1.94694 -0.00002 0.00017 -0.00008 0.00010 1.94704 A29 2.07506 0.00002 0.00018 0.00027 0.00044 2.07551 A30 2.10576 0.00001 0.00022 0.00001 0.00022 2.10598 A31 2.09961 0.00004 0.00044 -0.00009 0.00036 2.09997 A32 2.08546 -0.00002 -0.00026 0.00008 -0.00018 2.08528 A33 2.09800 -0.00002 -0.00018 0.00001 -0.00017 2.09782 A34 2.11028 -0.00007 0.00044 -0.00041 0.00003 2.11031 A35 2.07369 0.00006 0.00017 0.00010 0.00027 2.07397 A36 2.08190 0.00000 -0.00064 0.00026 -0.00037 2.08153 A37 2.01706 -0.00004 -0.00002 -0.00004 -0.00006 2.01700 A38 2.06516 0.00004 -0.00020 0.00018 -0.00001 2.06515 A39 2.18158 0.00000 0.00022 -0.00020 0.00002 2.18160 A40 2.15406 0.00000 0.00034 -0.00022 0.00012 2.15418 A41 2.06151 -0.00006 -0.00032 0.00001 -0.00031 2.06120 A42 2.12911 0.00004 0.00033 -0.00015 0.00018 2.12929 A43 2.08380 0.00002 -0.00001 0.00018 0.00018 2.08398 A44 2.18382 0.00002 -0.00009 0.00007 -0.00002 2.18379 A45 2.03288 -0.00006 -0.00018 -0.00008 -0.00026 2.03262 A46 2.12842 0.00000 -0.00007 0.00014 0.00007 2.12849 A47 1.93580 -0.00005 0.00039 -0.00038 0.00001 1.93580 A48 1.94916 0.00003 0.00004 0.00003 0.00008 1.94924 A49 1.99278 0.00004 -0.00024 0.00023 -0.00000 1.99278 A50 2.19265 -0.00004 -0.00019 0.00002 -0.00017 2.19248 A51 2.09768 0.00000 0.00042 -0.00025 0.00017 2.09785 A52 1.93176 0.00006 -0.00022 0.00026 0.00005 1.93181 A53 2.10114 -0.00006 0.00052 -0.00045 0.00007 2.10121 A54 2.25028 0.00000 -0.00030 0.00018 -0.00012 2.25016 A55 1.99686 -0.00000 0.00013 -0.00011 0.00003 1.99689 A56 2.07865 -0.00000 0.00004 -0.00002 0.00002 2.07866 A57 2.20765 0.00000 -0.00017 0.00013 -0.00004 2.20761 A58 2.11624 -0.00000 -0.00017 0.00010 -0.00007 2.11617 A59 2.08745 0.00001 0.00004 -0.00000 0.00003 2.08748 A60 2.07949 -0.00001 0.00013 -0.00010 0.00004 2.07953 A61 2.10644 0.00000 -0.00008 0.00005 -0.00003 2.10641 A62 2.10071 0.00002 0.00005 0.00004 0.00009 2.10081 A63 2.07600 -0.00002 0.00003 -0.00010 -0.00006 2.07594 A64 2.08713 -0.00003 -0.00006 -0.00003 -0.00009 2.08705 A65 2.10240 -0.00001 -0.00000 -0.00004 -0.00005 2.10236 A66 2.09364 0.00004 0.00006 0.00007 0.00013 2.09377 A67 2.09997 0.00005 0.00014 0.00003 0.00017 2.10014 A68 2.09094 -0.00003 -0.00012 0.00002 -0.00010 2.09084 A69 2.09227 -0.00001 -0.00002 -0.00005 -0.00007 2.09220 A70 2.08746 -0.00004 -0.00004 -0.00008 -0.00012 2.08734 A71 2.09315 0.00004 0.00001 0.00010 0.00011 2.09326 A72 2.10258 0.00000 0.00003 -0.00002 0.00001 2.10259 A73 2.10586 0.00002 -0.00010 0.00013 0.00003 2.10589 A74 2.07832 0.00001 0.00002 0.00002 0.00004 2.07836 A75 2.09900 -0.00003 0.00008 -0.00015 -0.00007 2.09893 A76 3.14077 0.00008 -0.00016 0.00037 0.00021 3.14098 A77 3.14177 -0.00002 0.00006 -0.00050 -0.00043 3.14133 D1 0.00872 -0.00001 0.00014 -0.00013 0.00001 0.00873 D2 3.13714 -0.00000 -0.00026 0.00023 -0.00003 3.13711 D3 -0.00992 0.00001 -0.00012 0.00014 0.00002 -0.00989 D4 3.12748 0.00000 0.00002 0.00002 0.00004 3.12752 D5 -0.90207 0.00002 -0.00006 0.00042 0.00036 -0.90172 D6 1.64003 0.00005 0.00000 0.00064 0.00064 1.64067 D7 2.86096 -0.00000 -0.00013 0.00044 0.00031 2.86127 D8 -0.00669 0.00001 -0.00002 -0.00006 -0.00008 -0.00677 D9 3.13471 -0.00000 0.00002 -0.00006 -0.00003 3.13468 D10 0.00528 -0.00000 -0.00010 0.00012 0.00002 0.00529 D11 -3.13065 -0.00002 -0.00026 -0.00013 -0.00040 -3.13104 D12 -0.00159 0.00001 -0.00019 0.00009 -0.00010 -0.00169 D13 3.13499 0.00001 0.00096 -0.00054 0.00042 3.13541 D14 0.00522 -0.00001 0.00013 -0.00001 0.00011 0.00534 D15 -3.13618 0.00000 0.00008 -0.00002 0.00007 -3.13612 D16 -0.00249 -0.00000 0.00019 -0.00014 0.00005 -0.00243 D17 3.13372 0.00001 0.00035 0.00010 0.00045 3.13417 D18 -3.13840 -0.00000 -0.00111 0.00057 -0.00054 -3.13894 D19 -0.00219 0.00001 -0.00095 0.00081 -0.00014 -0.00234 D20 -0.82083 -0.00002 -0.00200 0.00007 -0.00193 -0.82276 D21 -2.97290 -0.00003 -0.00256 0.00014 -0.00242 -2.97533 D22 1.23318 -0.00000 -0.00289 0.00039 -0.00249 1.23069 D23 2.31458 -0.00002 -0.00058 -0.00071 -0.00129 2.31329 D24 0.16250 -0.00003 -0.00115 -0.00064 -0.00178 0.16072 D25 -1.91460 -0.00001 -0.00147 -0.00038 -0.00185 -1.91645 D26 -0.00491 0.00000 -0.00012 0.00007 -0.00004 -0.00495 D27 -3.13411 0.00000 0.00026 -0.00027 -0.00001 -3.13411 D28 -0.00307 0.00000 0.00002 0.00004 0.00006 -0.00301 D29 -3.13768 0.00000 -0.00012 0.00012 0.00001 -3.13767 D30 1.20677 0.00002 0.00031 0.00020 0.00051 1.20728 D31 -1.29320 -0.00002 0.00058 -0.00017 0.00041 -1.29278 D32 -2.59755 0.00001 0.00019 0.00015 0.00034 -2.59721 D33 -2.96858 0.00003 0.00084 0.00019 0.00103 -2.96755 D34 0.81464 -0.00001 0.00111 -0.00017 0.00093 0.81558 D35 -0.48971 0.00002 0.00072 0.00014 0.00086 -0.48885 D36 -0.86608 0.00000 0.00079 0.00008 0.00087 -0.86521 D37 2.91714 -0.00003 0.00105 -0.00028 0.00077 2.91791 D38 1.61279 -0.00000 0.00066 0.00003 0.00070 1.61349 D39 -0.03689 -0.00006 -0.00039 -0.00057 -0.00096 -0.03785 D40 -2.56142 -0.00003 0.00056 -0.00022 0.00034 -2.56108 D41 2.45422 -0.00002 -0.00074 -0.00018 -0.00092 2.45330 D42 -0.07031 0.00001 0.00022 0.00016 0.00038 -0.06993 D43 0.07270 0.00001 0.00017 0.00012 0.00029 0.07299 D44 2.66884 -0.00001 -0.00029 0.00016 -0.00013 2.66871 D45 -2.39833 -0.00001 0.00046 0.00004 0.00050 -2.39783 D46 0.19781 -0.00002 -0.00001 0.00009 0.00008 0.19789 D47 -2.87881 0.00003 0.00217 0.00032 0.00249 -2.87633 D48 0.27882 0.00002 0.00228 -0.00012 0.00215 0.28097 D49 -0.28523 -0.00001 0.00115 -0.00003 0.00112 -0.28411 D50 2.87240 -0.00002 0.00126 -0.00047 0.00079 2.87319 D51 2.29028 0.00001 0.00215 0.00029 0.00244 2.29272 D52 -0.83528 0.00001 0.00225 -0.00015 0.00211 -0.83317 D53 0.07414 -0.00002 -0.00313 -0.00045 -0.00358 0.07056 D54 3.07666 -0.00001 -0.00299 -0.00013 -0.00312 3.07355 D55 -2.47697 -0.00002 -0.00207 -0.00016 -0.00223 -2.47920 D56 0.52555 -0.00001 -0.00193 0.00016 -0.00177 0.52379 D57 1.24201 -0.00004 -0.00307 -0.00058 -0.00366 1.23835 D58 -2.03866 -0.00003 -0.00293 -0.00026 -0.00319 -2.04185 D59 -0.20324 0.00001 -0.00039 -0.00025 -0.00064 -0.20388 D60 -2.55555 0.00001 -0.00088 0.00001 -0.00087 -2.55642 D61 2.31981 0.00003 0.00068 0.00009 0.00077 2.32058 D62 -0.03250 0.00003 0.00019 0.00035 0.00054 -0.03196 D63 3.13464 0.00000 -0.00067 0.00029 -0.00038 3.13427 D64 -0.20813 0.00000 -0.00078 0.00005 -0.00073 -0.20886 D65 -0.02310 0.00001 -0.00078 0.00073 -0.00004 -0.02315 D66 2.91731 0.00001 -0.00089 0.00049 -0.00040 2.91691 D67 -2.83308 -0.00001 0.00094 -0.00046 0.00048 -2.83260 D68 0.50816 0.00001 0.00086 -0.00012 0.00074 0.50890 D69 0.50545 0.00001 0.00101 -0.00016 0.00086 0.50631 D70 -2.43649 0.00002 0.00094 0.00018 0.00112 -2.43537 D71 -0.26821 -0.00003 -0.00198 0.00033 -0.00165 -0.26986 D72 2.65863 -0.00004 -0.00196 0.00002 -0.00193 2.65670 D73 2.74013 0.00003 0.00250 0.00006 0.00256 2.74270 D74 -0.25680 0.00003 0.00242 -0.00029 0.00212 -0.25468 D75 -0.11615 -0.00004 0.00040 -0.00023 0.00016 -0.11599 D76 3.01153 -0.00003 -0.00003 0.00015 0.00012 3.01166 D77 1.20171 0.00003 0.00027 0.00018 0.00046 1.20217 D78 -1.95379 0.00003 -0.00015 0.00057 0.00042 -1.95337 D79 -2.73444 0.00000 0.00090 -0.00024 0.00066 -2.73378 D80 0.39324 0.00001 0.00047 0.00014 0.00062 0.39386 D81 0.00958 -0.00001 0.00008 -0.00013 -0.00005 0.00953 D82 -3.13961 -0.00001 0.00024 -0.00023 0.00001 -3.13960 D83 -3.12736 -0.00000 -0.00007 -0.00000 -0.00007 -3.12743 D84 0.00663 -0.00000 0.00009 -0.00010 -0.00001 0.00662 D85 -3.01966 -0.00001 -0.00047 -0.00029 -0.00076 -3.02042 D86 0.12292 -0.00001 -0.00048 -0.00034 -0.00082 0.12211 D87 0.12985 -0.00001 -0.00063 -0.00019 -0.00083 0.12903 D88 -3.01075 -0.00001 -0.00064 -0.00024 -0.00088 -3.01163 D89 -3.13349 -0.00000 -0.00003 -0.00003 -0.00007 -3.13356 D90 0.01669 -0.00000 -0.00016 0.00001 -0.00015 0.01655 D91 0.00712 0.00000 -0.00003 0.00002 -0.00001 0.00711 D92 -3.12588 -0.00000 -0.00015 0.00006 -0.00009 -3.12598 D93 3.13503 0.00000 0.00004 0.00003 0.00007 3.13510 D94 -0.00524 0.00000 0.00000 0.00007 0.00007 -0.00517 D95 -0.00560 -0.00000 0.00004 -0.00002 0.00002 -0.00558 D96 3.13732 0.00000 -0.00000 0.00002 0.00001 3.13734 D97 -0.00365 -0.00000 0.00002 -0.00003 -0.00001 -0.00366 D98 -3.14103 -0.00000 -0.00004 0.00001 -0.00003 -3.14106 D99 3.12947 -0.00000 0.00014 -0.00007 0.00007 3.12954 D100 -0.00791 0.00000 0.00008 -0.00003 0.00006 -0.00785 D101 -0.00140 0.00000 -0.00002 0.00005 0.00002 -0.00138 D102 -3.14072 0.00000 0.00001 0.00003 0.00004 -3.14068 D103 3.13599 0.00000 0.00004 0.00000 0.00004 3.13604 D104 -0.00332 0.00000 0.00007 -0.00001 0.00006 -0.00326 D105 0.00290 -0.00000 0.00003 -0.00005 -0.00002 0.00288 D106 -3.14007 0.00000 -0.00001 0.00001 0.00000 -3.14007 D107 -3.14097 -0.00000 0.00000 -0.00004 -0.00004 -3.14101 D108 -0.00076 -0.00000 -0.00004 0.00002 -0.00002 -0.00077 D109 0.00065 0.00000 -0.00004 0.00004 -0.00000 0.00064 D110 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D111 -3.13956 -0.00000 0.00000 -0.00002 -0.00002 -3.13958 D112 0.00069 -0.00000 0.00004 -0.00006 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000266 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.008822 0.000006 NO RMS Displacement 0.001378 0.000004 NO Predicted change in Energy=-1.002781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629476 5.306988 7.289762 2 9 0 -1.112078 7.941246 3.844895 3 9 0 3.894155 9.616814 3.876803 4 8 0 3.108031 5.623974 4.901413 5 1 0 3.248203 5.388458 3.962507 6 7 0 5.269178 7.446541 0.953142 7 7 0 4.344506 6.051791 2.458039 8 7 0 4.952904 7.082282 3.083974 9 7 0 2.052218 7.542721 8.478175 10 7 0 -0.388025 9.407059 15.449291 11 6 0 4.557623 6.316025 1.181575 12 6 0 5.496007 7.903042 2.173032 13 6 0 4.938468 7.167576 4.536351 14 6 0 3.536747 6.925109 5.062165 15 6 0 2.421486 8.006888 4.924378 16 6 0 1.063064 7.516962 4.591944 17 6 0 0.119092 8.373224 4.157173 18 6 0 0.353816 9.803489 4.264052 19 6 0 1.642883 10.186232 4.208556 20 6 0 2.665457 9.346047 4.364483 21 6 0 3.073272 7.576965 6.295386 22 6 0 2.289566 6.919388 7.361781 23 6 0 0.993662 5.528313 8.866131 24 6 0 1.317735 6.766976 9.348432 25 6 0 0.951204 7.318509 10.666543 26 6 0 0.332034 6.523601 11.640521 27 6 0 -0.015873 7.056138 12.871470 28 6 0 0.258774 8.401717 13.145023 29 6 0 0.881933 9.205143 12.183937 30 6 0 1.224061 8.662006 10.954732 31 6 0 -0.099224 8.958894 14.421295 32 1 0 4.186759 5.671467 0.397874 33 1 0 6.030607 8.802467 2.442219 34 1 0 0.830408 6.466472 4.715278 35 1 0 -0.474434 10.441597 4.567157 36 1 0 3.702723 8.368257 6.690163 37 1 0 0.421308 4.744086 9.339579 38 1 0 0.124780 5.477397 11.443783 39 1 0 -0.494263 6.437653 13.622366 40 1 0 1.092879 10.245870 12.403051 41 1 0 1.706375 9.274507 10.202426 42 1 0 5.326640 8.141820 4.822635 43 1 0 5.580861 6.384293 4.947505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.130550 0.000000 3 F 5.945726 5.279291 0.000000 4 O 2.826804 4.929026 4.196496 0.000000 5 H 3.701020 5.053970 4.278270 0.978091 0.000000 6 N 7.614320 7.023346 3.892116 4.856042 4.168491 7 N 5.592108 5.938664 3.863302 2.771637 1.976186 8 N 5.646725 6.172587 2.858912 2.972087 2.558684 9 N 2.567010 5.624845 5.372822 4.193991 5.144171 10 N 9.351941 11.718996 12.341131 11.738478 12.701083 11 C 6.848515 6.471486 4.312732 4.051845 3.210692 12 C 6.918850 6.816405 2.899272 4.282597 3.818111 13 C 4.689615 6.138875 2.743056 2.422081 2.520229 14 C 3.349356 4.911808 2.962786 1.379344 1.911492 15 C 3.675838 3.695357 2.420336 2.479950 2.909439 16 C 3.533133 2.338662 3.596649 2.803759 3.114732 17 C 4.636397 1.341605 3.984497 4.128682 4.328748 18 C 5.567832 2.406758 3.566343 5.045817 5.287807 19 C 5.770705 3.572398 2.345745 4.841581 5.065198 20 C 5.093576 4.063645 1.349386 3.786554 4.020409 21 C 2.868122 4.863616 3.268696 2.399696 3.203512 22 C 1.743771 4.998386 4.689977 2.898515 3.849389 23 C 1.714113 5.955603 7.072630 4.494297 5.398894 24 C 2.543004 6.129585 6.685673 4.928244 5.885169 25 C 3.988599 7.154007 7.748789 6.384362 7.344754 26 C 4.700277 8.054003 9.084712 7.343778 8.291230 27 C 6.076360 9.135871 10.136538 8.679382 9.633534 28 C 6.763154 9.411888 10.029573 9.153755 10.116077 29 C 6.301379 8.666783 8.845983 8.415191 9.367937 30 C 4.985229 7.518432 7.624836 7.030053 7.981509 31 C 8.196559 10.673412 11.294522 10.584722 11.547274 32 H 7.360072 6.716511 5.268238 4.631174 3.696970 33 H 7.422062 7.329881 2.699189 4.969094 4.659238 34 H 2.934430 2.589552 4.473728 2.435573 2.752184 35 H 6.180875 2.679553 4.499047 6.012925 6.305382 36 H 3.745562 5.608939 3.083915 3.329320 4.065206 37 H 2.445051 6.539469 8.102225 5.262129 6.108966 38 H 4.421429 8.083531 9.412871 7.191932 8.107600 39 H 6.774256 9.911681 11.150842 9.470672 10.412481 40 H 7.129250 9.133190 8.996652 9.038658 9.974100 41 H 4.922472 7.080923 6.702019 6.587243 7.511006 42 H 5.271814 6.515620 2.263232 3.356781 3.555379 43 H 4.718072 6.959546 3.800075 2.587489 2.720882 6 7 8 9 10 6 N 0.000000 7 N 2.250568 0.000000 8 N 2.184755 1.350502 0.000000 9 N 8.184388 6.612073 6.141938 0.000000 10 N 15.683937 14.227695 13.668620 7.617545 0.000000 11 C 1.355196 1.320833 2.088665 7.811672 15.413684 12 C 1.322111 2.198708 1.341053 7.193354 14.599416 13 C 3.609235 2.432519 1.454952 4.899913 12.348241 14 C 4.489685 2.862976 2.437918 3.775500 11.377886 15 C 4.918745 3.688258 3.263444 3.602955 10.983060 16 C 5.562125 4.179491 4.194494 4.010223 11.115759 17 C 6.135791 5.111774 5.117033 4.806014 11.350679 18 C 6.377939 5.767367 5.472582 5.074887 11.216820 19 C 5.590496 5.239913 4.674979 5.038388 11.449271 20 C 4.693051 4.160031 3.463632 4.533267 11.497845 21 C 5.777420 4.320582 3.753784 2.410040 9.956093 22 C 7.087074 5.387224 5.041779 1.300468 8.875011 23 C 9.196468 7.250230 7.178006 2.308439 7.764774 24 C 9.303579 7.559785 7.249642 1.377894 6.862954 25 C 10.630684 8.972102 8.576991 2.459971 5.387972 26 C 11.808779 10.031975 9.740589 3.741399 4.831101 27 C 13.043416 11.334071 10.976543 4.880041 3.508630 28 C 13.215841 11.680196 11.180361 5.072847 2.595903 29 C 12.184882 10.794727 10.192580 4.226805 3.509430 30 C 10.856892 9.420413 8.851476 2.841122 4.832700 31 C 14.577314 13.088830 12.553108 6.477261 1.158030 32 H 2.151939 2.100907 3.129299 8.564410 16.168749 33 H 2.153058 3.226361 2.128926 7.338073 14.517172 34 H 5.900583 4.197139 4.476087 4.100064 11.196011 35 H 7.417583 6.851347 6.552925 5.484844 10.931540 36 H 6.018035 4.867112 4.027566 2.569565 9.722944 37 H 10.056710 8.028522 8.070633 3.351751 7.728319 38 H 11.848878 9.943823 9.786361 4.095780 5.634652 39 H 13.955083 12.173939 11.880442 5.845377 3.488024 40 H 12.505124 11.272384 10.571342 4.861275 3.489450 41 H 10.078902 8.793246 8.125156 2.468143 5.650988 42 H 3.931881 3.305166 2.070082 4.944061 12.131944 43 H 4.144930 2.799388 2.086688 5.124346 12.451997 11 12 13 14 15 11 C 0.000000 12 C 2.093365 0.000000 13 C 3.482055 2.537132 0.000000 14 C 4.058590 3.625209 1.516605 0.000000 15 C 4.629328 4.127150 2.681456 1.559821 0.000000 16 C 5.028401 5.064699 3.891519 2.586602 1.481841 17 C 5.725977 5.750574 4.982343 3.820525 2.454347 18 C 6.271847 5.867383 5.295395 4.364986 2.817634 19 C 5.712866 4.919642 4.481139 3.866561 2.422429 20 C 4.784583 3.859628 3.153070 2.665867 1.471853 21 C 5.472142 4.792679 2.596297 1.469884 1.577759 22 C 6.610830 6.178345 3.880893 2.616051 2.672263 23 C 8.507334 8.408807 6.082407 4.784191 4.870261 24 C 8.797601 8.380630 6.035421 4.829193 4.725241 25 C 10.196856 9.650733 7.314391 6.184566 5.967249 26 C 11.282210 10.872112 8.491358 7.328449 7.188361 27 C 12.574509 12.064602 9.697015 8.580415 8.366655 28 C 12.882325 12.168067 9.875822 8.846359 8.509536 29 C 11.954484 11.099701 8.893409 7.935126 7.517129 30 C 10.589186 9.795090 7.564770 6.564120 6.182893 31 C 14.281498 13.507086 11.238295 10.244505 9.871764 32 H 1.080362 3.137714 4.464348 4.873371 5.390698 33 H 3.152983 1.080381 2.872460 4.075283 4.451945 34 H 5.138271 5.504050 4.171297 2.766758 2.224440 35 H 7.335129 6.915364 6.326110 5.357266 3.800232 36 H 5.940291 4.882291 2.758189 2.181880 2.211369 37 H 9.280793 9.332254 7.024886 5.723556 5.842995 38 H 11.210099 10.985475 8.587253 7.379867 7.360423 39 H 13.427942 13.004536 10.611457 9.474370 9.306938 40 H 12.384251 11.381110 9.281670 8.419534 7.918888 41 H 9.912517 8.984063 6.854924 5.940725 5.475037 42 H 4.145146 2.665725 1.087100 2.177494 2.910066 43 H 3.903063 3.164095 1.093274 2.117553 3.551761 16 17 18 19 20 16 C 0.000000 17 C 1.346585 0.000000 18 C 2.416351 1.453333 0.000000 19 C 2.758293 2.368877 1.345833 0.000000 20 C 2.442326 2.733740 2.358606 1.332622 0.000000 21 C 2.635574 3.732715 4.059454 3.634439 2.650349 22 C 3.087620 4.134501 4.654147 4.586207 3.874759 23 C 4.714681 5.570698 6.313926 6.618966 6.134723 24 C 4.821982 5.564705 6.000039 6.181857 5.771283 25 C 6.078870 6.646558 6.893757 7.099849 6.838533 26 C 7.155670 7.711482 8.072821 8.388522 8.145661 27 C 8.362237 8.814301 9.042801 9.359222 9.208802 28 C 8.636251 8.988980 8.991420 9.217412 9.153237 29 C 7.779533 8.105736 7.959994 8.071448 8.021513 30 C 6.467002 6.892834 6.842916 6.928893 6.780628 31 C 10.002311 10.283135 10.202361 10.432705 10.437088 32 H 5.545588 6.162607 6.834646 6.432395 5.617017 33 H 5.563302 6.170196 6.045417 4.928171 3.913414 34 H 1.082991 2.110250 3.400945 3.841029 3.432553 35 H 3.304240 2.190554 1.088601 2.162600 3.331700 36 H 3.477790 4.388447 4.377337 3.702208 2.727779 37 H 5.535407 6.333980 7.166804 7.578693 7.139035 38 H 7.210264 7.840953 8.385468 8.765060 8.458013 39 H 9.227064 9.680523 9.981289 10.355629 10.205439 40 H 8.274130 8.511731 8.184450 8.213148 8.240222 41 H 5.914417 6.314813 6.113389 6.063147 5.916632 42 H 4.315293 5.254992 5.272773 4.257556 2.956681 43 H 4.671173 5.866122 6.283311 5.523446 4.196603 21 22 23 24 25 21 C 0.000000 22 C 1.477769 0.000000 23 C 3.889792 2.424361 0.000000 24 C 3.613735 2.216860 1.368183 0.000000 25 C 4.865901 3.587753 2.539309 1.475111 0.000000 26 C 6.098724 4.721885 3.020859 2.506893 1.401386 27 C 7.284158 5.974146 4.404106 3.778084 2.421936 28 C 7.451117 6.306132 5.206287 4.267069 2.792071 29 C 6.490606 5.518995 4.953726 3.764927 2.422121 30 C 5.128976 4.132955 3.772978 2.485983 1.400888 31 C 8.832036 7.726749 6.619904 5.704929 4.229943 32 H 6.296937 7.324796 9.051395 9.462765 10.891608 33 H 5.009449 6.460918 8.795314 8.605240 9.779672 34 H 2.959793 3.055855 4.258682 4.668394 6.013162 35 H 4.876383 5.277837 6.691550 6.290889 6.999188 36 H 1.085449 2.132441 4.487664 3.913906 4.948174 37 H 4.932061 3.483390 1.080163 2.212633 2.944363 38 H 6.293472 4.840287 2.720632 2.734347 2.162585 39 H 8.228607 6.868530 5.065825 4.653849 3.406196 40 H 6.953314 6.157268 5.897032 4.635079 3.406607 41 H 4.473815 3.735769 4.040744 2.677323 2.147467 42 H 2.750587 4.143118 6.477267 6.200351 7.346670 43 H 3.086625 4.116756 6.093500 6.139125 7.417135 26 27 28 29 30 26 C 0.000000 27 C 1.385594 0.000000 28 C 2.407533 1.400302 0.000000 29 C 2.790763 2.428370 1.399109 0.000000 30 C 2.416360 2.791081 2.407676 1.386721 0.000000 31 C 3.721470 2.455480 1.437873 2.455418 3.722403 32 H 11.915626 13.235181 13.615180 12.740488 11.365216 33 H 11.057836 12.181086 12.166539 11.025972 9.776783 34 H 6.943388 8.221153 8.667902 7.955114 6.626169 35 H 8.126104 8.979600 8.847512 7.834787 6.844920 36 H 6.266605 7.331996 7.316223 6.232077 4.941315 37 H 2.910151 4.243933 5.280728 5.310704 4.313145 38 H 1.084529 2.133189 3.385827 3.875204 3.404310 39 H 2.148921 1.084079 2.156959 3.409105 3.875133 40 H 3.875000 3.409272 2.155726 1.084261 2.150224 41 H 3.394763 3.874415 3.393550 2.147301 1.083397 42 H 8.605132 9.721363 9.747459 8.664575 7.396240 43 H 8.506825 9.724404 9.979675 9.077614 7.762503 31 32 33 34 35 31 C 0.000000 32 H 15.027746 0.000000 33 H 13.457249 4.169207 0.000000 34 H 10.063953 5.526039 6.137242 0.000000 35 H 9.972122 7.865353 7.036879 4.186427 0.000000 36 H 8.635627 6.862934 4.863395 3.970787 5.123917 37 H 6.622642 9.746422 9.772833 4.951579 7.485986 38 H 4.586565 11.770703 11.267788 6.837321 8.502372 39 H 2.674135 14.049420 13.159102 9.005098 9.900948 40 H 2.674084 13.214444 11.210831 8.570565 7.993498 41 H 4.599854 10.736081 8.896214 6.225847 6.154209 42 H 11.056306 5.194274 2.568735 4.799419 6.245535 43 H 11.342162 4.811526 3.510882 4.756836 7.298834 36 37 38 39 40 36 H 0.000000 37 H 5.560728 0.000000 38 H 6.614805 2.247965 0.000000 39 H 8.330508 4.695605 2.459986 0.000000 40 H 6.555441 6.332890 4.959410 4.302124 0.000000 41 H 4.140373 4.787548 4.296563 4.958481 2.482473 42 H 2.485165 7.483961 8.831654 10.687487 8.933895 43 H 3.240428 6.971484 8.531877 10.590713 9.520448 41 42 43 41 H 0.000000 42 H 6.582664 0.000000 43 H 7.139971 1.780203 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277859 0.0637885 0.0618740 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3879503658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000892 -0.000000 -0.000115 Rot= 1.000000 -0.000003 0.000010 -0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2295 1575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1793 1303. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387294 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027568 -0.000037705 -0.000015034 2 9 -0.000138131 -0.000093449 -0.000017410 3 9 -0.000103899 -0.000029446 0.000068283 4 8 -0.000004857 0.000026548 -0.000084901 5 1 0.000011091 0.000010432 0.000126199 6 7 0.000037248 0.000082577 -0.000289468 7 7 0.000001776 0.000040096 0.000085914 8 7 0.000049044 -0.000105216 -0.000207507 9 7 -0.000032759 0.000022212 0.000068434 10 7 0.000012180 0.000027799 0.000014967 11 6 0.000053994 0.000043078 0.000171370 12 6 -0.000116998 -0.000077078 0.000196016 13 6 -0.000138323 0.000027286 0.000024971 14 6 0.000195394 -0.000074037 -0.000064013 15 6 -0.000121652 0.000075448 0.000155855 16 6 -0.000040264 0.000024476 -0.000017273 17 6 0.000223346 0.000111569 0.000020786 18 6 -0.000093907 -0.000036520 -0.000005883 19 6 0.000017017 0.000045646 -0.000048024 20 6 0.000140344 -0.000000993 -0.000041794 21 6 -0.000078688 -0.000045576 -0.000042643 22 6 0.000004784 -0.000066676 0.000006338 23 6 0.000039508 0.000052182 -0.000008035 24 6 0.000021500 0.000027399 -0.000022607 25 6 0.000018317 0.000089792 0.000010689 26 6 0.000026083 -0.000013858 -0.000090045 27 6 -0.000021950 0.000084310 0.000116113 28 6 0.000034312 -0.000060900 -0.000101447 29 6 -0.000029270 0.000068785 0.000119376 30 6 -0.000007923 -0.000178409 -0.000082054 31 6 -0.000040469 -0.000036197 0.000040552 32 1 0.000006234 0.000019779 -0.000002139 33 1 0.000010982 -0.000007284 -0.000001910 34 1 -0.000005311 0.000002982 -0.000010759 35 1 0.000039362 0.000008406 0.000014353 36 1 0.000010122 0.000019836 -0.000028442 37 1 0.000013569 -0.000015483 -0.000035339 38 1 -0.000002970 0.000007918 0.000010339 39 1 0.000007066 -0.000000400 -0.000016018 40 1 0.000000762 -0.000025844 -0.000010472 41 1 0.000004727 0.000014767 -0.000002669 42 1 0.000010194 -0.000010512 -0.000004712 43 1 0.000015983 -0.000017742 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289468 RMS 0.000073032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190958 RMS 0.000036920 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.19D-06 DEPred=-1.00D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.6008D-01 3.5643D-02 Trust test= 1.19D+00 RLast= 1.19D-02 DXMaxT set to 3.33D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00552 0.01047 0.01100 0.01130 Eigenvalues --- 0.01442 0.01494 0.01664 0.01695 0.01705 Eigenvalues --- 0.01785 0.01795 0.01830 0.01925 0.02037 Eigenvalues --- 0.02091 0.02102 0.02111 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02328 0.02375 0.02387 0.02451 0.02514 Eigenvalues --- 0.02521 0.02553 0.02689 0.02914 0.03127 Eigenvalues --- 0.03494 0.04707 0.05719 0.05759 0.06750 Eigenvalues --- 0.08142 0.09172 0.09290 0.11286 0.12750 Eigenvalues --- 0.14026 0.15721 0.15810 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16027 0.16140 Eigenvalues --- 0.16401 0.17783 0.17987 0.20350 0.20949 Eigenvalues --- 0.22000 0.22673 0.22945 0.23211 0.23318 Eigenvalues --- 0.23846 0.24047 0.24335 0.24541 0.24673 Eigenvalues --- 0.24997 0.25038 0.25258 0.25924 0.26535 Eigenvalues --- 0.29683 0.30074 0.30553 0.31506 0.33136 Eigenvalues --- 0.33366 0.33878 0.34178 0.34652 0.35006 Eigenvalues --- 0.35061 0.35211 0.35225 0.35332 0.35359 Eigenvalues --- 0.35436 0.35443 0.35487 0.35637 0.35758 Eigenvalues --- 0.35938 0.35962 0.36309 0.40268 0.41902 Eigenvalues --- 0.42491 0.43054 0.43195 0.45734 0.46394 Eigenvalues --- 0.46819 0.47693 0.48143 0.48945 0.49462 Eigenvalues --- 0.50771 0.51312 0.51866 0.53287 0.54453 Eigenvalues --- 0.54935 0.56931 0.58298 0.59644 0.62254 Eigenvalues --- 0.64484 0.67333 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.62093436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44254 -0.14771 -0.01541 -0.34335 -0.06978 RFO-DIIS coefs: 0.07373 0.03987 0.06399 -0.01842 -0.02547 Iteration 1 RMS(Cart)= 0.00155910 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29525 -0.00001 0.00034 -0.00017 0.00017 3.29542 R2 3.23920 -0.00002 -0.00010 0.00001 -0.00009 3.23911 R3 2.53527 0.00016 -0.00020 0.00026 0.00007 2.53533 R4 2.54997 -0.00013 0.00013 -0.00018 -0.00005 2.54992 R5 1.84832 -0.00012 -0.00040 0.00003 -0.00037 1.84795 R6 2.60658 -0.00004 0.00030 -0.00019 0.00011 2.60669 R7 2.56095 0.00004 0.00025 -0.00003 0.00021 2.56116 R8 2.49843 0.00009 0.00001 0.00015 0.00016 2.49858 R9 2.55208 -0.00016 0.00006 -0.00016 -0.00010 2.55198 R10 2.49601 0.00001 -0.00012 0.00004 -0.00008 2.49593 R11 2.53422 -0.00008 0.00006 -0.00017 -0.00011 2.53411 R12 2.74946 0.00005 0.00008 -0.00001 0.00006 2.74952 R13 2.45753 0.00005 -0.00001 0.00003 0.00002 2.45755 R14 2.60384 -0.00007 0.00027 -0.00020 0.00007 2.60391 R15 2.18836 0.00002 0.00009 -0.00004 0.00005 2.18841 R16 2.04159 -0.00001 -0.00007 0.00004 -0.00003 2.04155 R17 2.04162 -0.00000 -0.00008 0.00005 -0.00003 2.04159 R18 2.86597 -0.00006 0.00029 -0.00027 0.00002 2.86598 R19 2.05432 -0.00001 -0.00009 0.00001 -0.00007 2.05425 R20 2.06599 0.00002 -0.00023 0.00017 -0.00006 2.06593 R21 2.94763 0.00008 0.00012 0.00041 0.00053 2.94816 R22 2.77768 0.00001 -0.00016 0.00006 -0.00011 2.77757 R23 2.80027 -0.00002 -0.00029 0.00001 -0.00028 2.79999 R24 2.78140 0.00000 -0.00002 0.00006 0.00004 2.78144 R25 2.98153 -0.00003 -0.00041 -0.00004 -0.00045 2.98108 R26 2.54468 -0.00004 0.00014 -0.00011 0.00003 2.54471 R27 2.04656 -0.00000 -0.00002 0.00002 0.00000 2.04656 R28 2.74640 -0.00002 0.00004 -0.00013 -0.00010 2.74630 R29 2.54326 0.00004 0.00017 0.00001 0.00018 2.54343 R30 2.05716 -0.00002 0.00000 -0.00003 -0.00003 2.05713 R31 2.51829 0.00003 -0.00009 0.00010 0.00001 2.51830 R32 2.79258 -0.00000 0.00013 -0.00007 0.00006 2.79264 R33 2.05120 0.00001 -0.00008 0.00007 -0.00001 2.05119 R34 2.58549 0.00001 0.00002 -0.00002 0.00000 2.58549 R35 2.04121 -0.00001 -0.00006 0.00002 -0.00004 2.04117 R36 2.78756 0.00001 0.00003 -0.00001 0.00002 2.78758 R37 2.64824 -0.00001 0.00015 -0.00011 0.00004 2.64828 R38 2.64729 -0.00010 0.00030 -0.00031 -0.00001 2.64728 R39 2.61839 0.00008 -0.00007 0.00016 0.00009 2.61848 R40 2.04946 -0.00001 -0.00012 0.00005 -0.00007 2.04939 R41 2.64619 -0.00007 0.00016 -0.00019 -0.00003 2.64616 R42 2.04861 -0.00002 -0.00005 -0.00000 -0.00005 2.04856 R43 2.64393 -0.00003 0.00013 -0.00011 0.00002 2.64395 R44 2.71719 0.00005 -0.00028 0.00024 -0.00004 2.71715 R45 2.62052 0.00010 -0.00018 0.00023 0.00005 2.62057 R46 2.04896 -0.00002 -0.00003 -0.00003 -0.00006 2.04890 R47 2.04732 0.00001 -0.00010 0.00008 -0.00002 2.04730 A1 1.55383 -0.00005 0.00010 -0.00016 -0.00006 1.55377 A2 1.86970 0.00002 -0.00002 0.00013 0.00011 1.86981 A3 1.79527 -0.00019 -0.00012 -0.00017 -0.00029 1.79498 A4 1.79525 -0.00006 -0.00005 -0.00004 -0.00009 1.79516 A5 1.91199 0.00005 0.00003 0.00005 0.00009 1.91208 A6 2.09778 0.00003 -0.00037 0.00022 -0.00016 2.09762 A7 2.27341 -0.00008 0.00035 -0.00028 0.00007 2.27347 A8 1.94940 -0.00002 -0.00006 -0.00000 -0.00006 1.94934 A9 1.99819 0.00012 0.00010 0.00009 0.00019 1.99838 A10 2.15996 -0.00007 0.00009 -0.00018 -0.00009 2.15987 A11 2.12504 -0.00005 -0.00019 0.00009 -0.00010 2.12494 A12 1.92405 0.00008 0.00004 0.00007 0.00011 1.92416 A13 2.21710 -0.00004 0.00023 -0.00014 0.00009 2.21719 A14 2.14202 -0.00004 -0.00027 0.00007 -0.00020 2.14183 A15 1.92398 0.00009 -0.00005 0.00015 0.00010 1.92409 A16 1.88796 -0.00004 0.00030 -0.00015 0.00015 1.88811 A17 1.90454 -0.00002 0.00003 -0.00013 -0.00011 1.90443 A18 1.96275 -0.00003 0.00036 -0.00016 0.00019 1.96295 A19 1.87355 -0.00001 -0.00060 0.00031 -0.00029 1.87326 A20 1.91052 0.00001 -0.00005 -0.00002 -0.00006 1.91046 A21 1.97977 0.00000 -0.00025 0.00009 -0.00016 1.97961 A22 2.00610 0.00002 -0.00014 0.00006 -0.00007 2.00602 A23 2.00215 -0.00002 -0.00014 -0.00004 -0.00018 2.00198 A24 2.11686 -0.00001 0.00034 -0.00004 0.00030 2.11716 A25 2.10762 0.00002 0.00043 -0.00004 0.00038 2.10800 A26 2.03305 0.00004 -0.00025 -0.00011 -0.00035 2.03270 A27 2.14849 -0.00004 -0.00056 -0.00002 -0.00059 2.14790 A28 1.94704 -0.00001 0.00013 0.00001 0.00013 1.94717 A29 2.07551 0.00002 0.00035 0.00018 0.00053 2.07603 A30 2.10598 0.00000 0.00025 -0.00003 0.00022 2.10620 A31 2.09997 0.00000 0.00042 -0.00015 0.00027 2.10024 A32 2.08528 0.00001 -0.00025 0.00016 -0.00010 2.08518 A33 2.09782 -0.00001 -0.00016 0.00000 -0.00016 2.09766 A34 2.11031 -0.00008 0.00013 -0.00030 -0.00017 2.11014 A35 2.07397 0.00004 0.00024 0.00003 0.00027 2.07424 A36 2.08153 0.00004 -0.00044 0.00026 -0.00018 2.08135 A37 2.01700 -0.00002 -0.00001 0.00008 0.00007 2.01707 A38 2.06515 0.00004 -0.00011 0.00014 0.00003 2.06518 A39 2.18160 -0.00002 0.00010 -0.00025 -0.00015 2.18145 A40 2.15418 -0.00003 0.00003 -0.00017 -0.00015 2.15403 A41 2.06120 -0.00003 -0.00041 0.00010 -0.00032 2.06088 A42 2.12929 0.00001 0.00019 -0.00016 0.00003 2.12932 A43 2.08398 0.00002 0.00028 0.00008 0.00037 2.08435 A44 2.18379 0.00002 0.00002 0.00004 0.00006 2.18386 A45 2.03262 -0.00005 -0.00036 0.00003 -0.00033 2.03229 A46 2.12849 0.00001 -0.00009 0.00015 0.00005 2.12854 A47 1.93580 -0.00004 0.00014 -0.00032 -0.00018 1.93562 A48 1.94924 0.00002 0.00015 -0.00004 0.00012 1.94935 A49 1.99278 0.00004 -0.00009 0.00013 0.00004 1.99282 A50 2.19248 0.00000 -0.00018 0.00008 -0.00010 2.19238 A51 2.09785 -0.00004 0.00027 -0.00021 0.00007 2.09792 A52 1.93181 0.00005 -0.00006 0.00016 0.00010 1.93190 A53 2.10121 -0.00006 0.00019 -0.00030 -0.00010 2.10111 A54 2.25016 0.00001 -0.00013 0.00014 0.00001 2.25016 A55 1.99689 -0.00002 0.00011 -0.00012 -0.00001 1.99688 A56 2.07866 -0.00001 0.00005 -0.00005 0.00001 2.07867 A57 2.20761 0.00003 -0.00016 0.00017 0.00000 2.20761 A58 2.11617 0.00002 -0.00019 0.00016 -0.00003 2.11614 A59 2.08748 -0.00000 0.00007 -0.00005 0.00003 2.08751 A60 2.07953 -0.00002 0.00012 -0.00011 0.00000 2.07953 A61 2.10641 0.00001 -0.00008 0.00006 -0.00001 2.10640 A62 2.10081 0.00001 0.00015 -0.00005 0.00010 2.10091 A63 2.07594 -0.00002 -0.00007 -0.00002 -0.00009 2.07585 A64 2.08705 -0.00001 -0.00015 0.00007 -0.00008 2.08697 A65 2.10236 -0.00000 -0.00008 0.00001 -0.00007 2.10229 A66 2.09377 0.00001 0.00023 -0.00008 0.00015 2.09392 A67 2.10014 0.00000 0.00031 -0.00015 0.00015 2.10029 A68 2.09084 -0.00001 -0.00017 0.00010 -0.00007 2.09077 A69 2.09220 0.00000 -0.00013 0.00005 -0.00008 2.09212 A70 2.08734 -0.00001 -0.00020 0.00006 -0.00014 2.08720 A71 2.09326 0.00001 0.00020 -0.00006 0.00015 2.09341 A72 2.10259 -0.00000 -0.00000 -0.00001 -0.00001 2.10258 A73 2.10589 0.00002 0.00000 0.00007 0.00007 2.10596 A74 2.07836 -0.00000 0.00013 -0.00006 0.00007 2.07843 A75 2.09893 -0.00002 -0.00013 -0.00001 -0.00014 2.09880 A76 3.14098 0.00006 0.00029 0.00014 0.00043 3.14140 A77 3.14133 0.00001 -0.00014 0.00072 0.00058 3.14192 D1 0.00873 -0.00001 0.00012 -0.00024 -0.00012 0.00861 D2 3.13711 -0.00000 -0.00018 0.00014 -0.00005 3.13706 D3 -0.00989 0.00001 -0.00009 0.00024 0.00015 -0.00974 D4 3.12752 0.00000 0.00002 0.00011 0.00013 3.12765 D5 -0.90172 0.00002 0.00018 0.00029 0.00047 -0.90125 D6 1.64067 0.00004 0.00024 0.00043 0.00067 1.64134 D7 2.86127 0.00000 -0.00004 0.00030 0.00026 2.86153 D8 -0.00677 0.00001 -0.00000 0.00017 0.00017 -0.00660 D9 3.13468 -0.00000 -0.00010 -0.00000 -0.00010 3.13458 D10 0.00529 -0.00001 -0.00004 -0.00001 -0.00005 0.00525 D11 -3.13104 -0.00001 -0.00075 0.00031 -0.00044 -3.13149 D12 -0.00169 0.00001 -0.00006 0.00023 0.00018 -0.00151 D13 3.13541 -0.00000 0.00076 -0.00057 0.00019 3.13560 D14 0.00534 -0.00001 0.00003 -0.00025 -0.00022 0.00512 D15 -3.13612 0.00000 0.00013 -0.00008 0.00005 -3.13607 D16 -0.00243 -0.00000 0.00006 -0.00015 -0.00009 -0.00252 D17 3.13417 0.00000 0.00074 -0.00045 0.00029 3.13447 D18 -3.13894 0.00001 -0.00086 0.00077 -0.00010 -3.13904 D19 -0.00234 0.00001 -0.00018 0.00046 0.00028 -0.00205 D20 -0.82276 -0.00001 -0.00160 0.00009 -0.00151 -0.82427 D21 -2.97533 -0.00001 -0.00221 0.00030 -0.00191 -2.97724 D22 1.23069 0.00001 -0.00234 0.00048 -0.00186 1.22883 D23 2.31329 -0.00003 -0.00059 -0.00090 -0.00149 2.31180 D24 0.16072 -0.00003 -0.00120 -0.00070 -0.00189 0.15883 D25 -1.91645 -0.00000 -0.00133 -0.00051 -0.00184 -1.91829 D26 -0.00495 0.00000 -0.00011 0.00017 0.00006 -0.00489 D27 -3.13411 0.00000 0.00018 -0.00019 -0.00001 -3.13412 D28 -0.00301 0.00000 0.00004 0.00002 0.00006 -0.00295 D29 -3.13767 0.00000 0.00001 0.00001 0.00001 -3.13766 D30 1.20728 0.00002 0.00060 0.00016 0.00075 1.20803 D31 -1.29278 -0.00001 0.00073 -0.00004 0.00069 -1.29209 D32 -2.59721 0.00003 0.00058 0.00016 0.00074 -2.59647 D33 -2.96755 0.00002 0.00118 -0.00004 0.00114 -2.96640 D34 0.81558 -0.00001 0.00132 -0.00023 0.00108 0.81666 D35 -0.48885 0.00002 0.00117 -0.00004 0.00113 -0.48772 D36 -0.86521 0.00001 0.00095 0.00005 0.00100 -0.86421 D37 2.91791 -0.00002 0.00108 -0.00015 0.00094 2.91885 D38 1.61349 0.00001 0.00093 0.00005 0.00098 1.61447 D39 -0.03785 -0.00004 -0.00074 -0.00037 -0.00111 -0.03896 D40 -2.56108 -0.00002 0.00044 -0.00015 0.00029 -2.56079 D41 2.45330 -0.00001 -0.00091 -0.00017 -0.00108 2.45222 D42 -0.06993 0.00001 0.00027 0.00005 0.00032 -0.06961 D43 0.07299 0.00001 0.00012 0.00022 0.00034 0.07333 D44 2.66871 -0.00000 -0.00025 0.00029 0.00004 2.66875 D45 -2.39783 -0.00000 0.00017 0.00018 0.00035 -2.39748 D46 0.19789 -0.00001 -0.00020 0.00025 0.00005 0.19793 D47 -2.87633 0.00002 0.00255 0.00022 0.00277 -2.87356 D48 0.28097 0.00002 0.00232 -0.00000 0.00232 0.28330 D49 -0.28411 -0.00001 0.00128 0.00002 0.00130 -0.28281 D50 2.87319 -0.00001 0.00105 -0.00020 0.00085 2.87404 D51 2.29272 0.00001 0.00255 0.00026 0.00281 2.29553 D52 -0.83317 0.00000 0.00232 0.00004 0.00236 -0.83080 D53 0.07056 -0.00001 -0.00370 -0.00026 -0.00396 0.06660 D54 3.07355 -0.00001 -0.00320 -0.00010 -0.00330 3.07025 D55 -2.47920 -0.00000 -0.00247 -0.00001 -0.00249 -2.48168 D56 0.52379 -0.00000 -0.00197 0.00015 -0.00182 0.52196 D57 1.23835 -0.00003 -0.00381 -0.00033 -0.00414 1.23421 D58 -2.04185 -0.00003 -0.00330 -0.00018 -0.00347 -2.04532 D59 -0.20388 -0.00000 -0.00064 -0.00033 -0.00097 -0.20485 D60 -2.55642 0.00001 -0.00096 -0.00003 -0.00099 -2.55742 D61 2.32058 0.00001 0.00071 -0.00004 0.00067 2.32124 D62 -0.03196 0.00002 0.00039 0.00025 0.00064 -0.03132 D63 3.13427 0.00001 -0.00045 0.00016 -0.00029 3.13398 D64 -0.20886 0.00001 -0.00080 0.00011 -0.00068 -0.20955 D65 -0.02315 0.00001 -0.00022 0.00039 0.00017 -0.02298 D66 2.91691 0.00001 -0.00057 0.00034 -0.00023 2.91668 D67 -2.83260 -0.00001 0.00053 -0.00046 0.00006 -2.83254 D68 0.50890 0.00000 0.00061 -0.00029 0.00033 0.50923 D69 0.50631 0.00000 0.00088 -0.00037 0.00050 0.50681 D70 -2.43537 0.00002 0.00096 -0.00020 0.00076 -2.43461 D71 -0.26986 -0.00000 -0.00175 0.00061 -0.00114 -0.27100 D72 2.65670 -0.00001 -0.00187 0.00048 -0.00139 2.65530 D73 2.74270 0.00001 0.00277 -0.00027 0.00250 2.74520 D74 -0.25468 0.00001 0.00230 -0.00046 0.00184 -0.25284 D75 -0.11599 -0.00003 0.00049 -0.00026 0.00023 -0.11575 D76 3.01166 -0.00003 0.00017 0.00014 0.00031 3.01197 D77 1.20217 0.00003 0.00067 0.00006 0.00073 1.20290 D78 -1.95337 0.00003 0.00035 0.00046 0.00081 -1.95256 D79 -2.73378 -0.00000 0.00099 -0.00034 0.00064 -2.73314 D80 0.39386 0.00000 0.00066 0.00006 0.00072 0.39458 D81 0.00953 -0.00001 0.00005 -0.00020 -0.00015 0.00938 D82 -3.13960 -0.00001 0.00009 -0.00018 -0.00010 -3.13970 D83 -3.12743 -0.00000 -0.00007 -0.00006 -0.00013 -3.12756 D84 0.00662 -0.00000 -0.00003 -0.00004 -0.00008 0.00655 D85 -3.02042 -0.00001 -0.00071 -0.00030 -0.00102 -3.02143 D86 0.12211 -0.00001 -0.00078 -0.00027 -0.00105 0.12106 D87 0.12903 -0.00001 -0.00075 -0.00032 -0.00107 0.12796 D88 -3.01163 -0.00001 -0.00082 -0.00028 -0.00111 -3.01274 D89 -3.13356 -0.00000 -0.00006 -0.00000 -0.00006 -3.13362 D90 0.01655 -0.00000 -0.00018 0.00004 -0.00014 0.01640 D91 0.00711 -0.00000 0.00001 -0.00004 -0.00003 0.00708 D92 -3.12598 -0.00000 -0.00011 0.00001 -0.00011 -3.12608 D93 3.13510 0.00000 0.00007 -0.00001 0.00006 3.13516 D94 -0.00517 0.00000 0.00006 0.00001 0.00007 -0.00510 D95 -0.00558 0.00000 0.00000 0.00002 0.00003 -0.00555 D96 3.13734 0.00000 -0.00001 0.00005 0.00004 3.13737 D97 -0.00366 0.00000 -0.00001 0.00002 0.00001 -0.00365 D98 -3.14106 -0.00000 -0.00005 0.00002 -0.00003 -3.14109 D99 3.12954 0.00000 0.00011 -0.00002 0.00009 3.12963 D100 -0.00785 -0.00000 0.00007 -0.00002 0.00005 -0.00780 D101 -0.00138 0.00000 0.00000 0.00001 0.00001 -0.00137 D102 -3.14068 -0.00000 0.00003 -0.00005 -0.00002 -3.14069 D103 3.13604 0.00000 0.00004 0.00001 0.00005 3.13608 D104 -0.00326 -0.00000 0.00007 -0.00005 0.00002 -0.00324 D105 0.00288 -0.00000 0.00001 -0.00002 -0.00001 0.00287 D106 -3.14007 0.00000 0.00001 -0.00001 0.00001 -3.14006 D107 -3.14101 0.00000 -0.00002 0.00004 0.00002 -3.14099 D108 -0.00077 0.00000 -0.00002 0.00005 0.00003 -0.00074 D109 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00063 D110 3.14090 -0.00000 -0.00000 -0.00002 -0.00002 3.14088 D111 -3.13958 -0.00000 -0.00002 -0.00001 -0.00002 -3.13961 D112 0.00067 -0.00000 -0.00000 -0.00003 -0.00003 0.00064 Item Value Threshold Converged? Maximum Force 0.000191 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.010491 0.000006 NO RMS Displacement 0.001559 0.000004 NO Predicted change in Energy=-7.509047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630233 5.306613 7.290620 2 9 0 -1.110896 7.939900 3.841361 3 9 0 3.895960 9.616961 3.880932 4 8 0 3.107557 5.623981 4.901909 5 1 0 3.247743 5.388235 3.963267 6 7 0 5.267251 7.448403 0.952928 7 7 0 4.344361 6.051979 2.457661 8 7 0 4.952152 7.082648 3.083783 9 7 0 2.052333 7.542781 8.478701 10 7 0 -0.387704 9.407334 15.449729 11 6 0 4.556851 6.317014 1.181302 12 6 0 5.494093 7.904371 2.173105 13 6 0 4.938267 7.167003 4.536255 14 6 0 3.536622 6.925076 5.062542 15 6 0 2.421230 8.007196 4.925307 16 6 0 1.063208 7.517143 4.592083 17 6 0 0.119798 8.372659 4.154587 18 6 0 0.354336 9.803012 4.259991 19 6 0 1.643513 10.185858 4.205510 20 6 0 2.665862 9.346045 4.364904 21 6 0 3.073307 7.576887 6.295780 22 6 0 2.289863 6.919309 7.362409 23 6 0 0.994569 5.527993 8.866988 24 6 0 1.318122 6.766870 9.349094 25 6 0 0.951378 7.318454 10.667138 26 6 0 0.331405 6.523718 11.640779 27 6 0 -0.016646 7.056277 12.871731 28 6 0 0.258697 8.401657 13.145485 29 6 0 0.882633 9.204974 12.184797 30 6 0 1.224860 8.661751 10.955630 31 6 0 -0.099444 8.958843 14.421691 32 1 0 4.186174 5.672521 0.397484 33 1 0 6.028214 8.803916 2.442777 34 1 0 0.830299 6.466852 4.716625 35 1 0 -0.474186 10.441447 4.561606 36 1 0 3.703103 8.368025 6.690304 37 1 0 0.422626 4.743582 9.340575 38 1 0 0.123526 5.477710 11.443874 39 1 0 -0.495663 6.437909 13.622285 40 1 0 1.094113 10.245525 12.404072 41 1 0 1.707748 9.274163 10.203635 42 1 0 5.327492 8.140590 4.823196 43 1 0 5.580039 6.382813 4.946564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132775 0.000000 3 F 5.944627 5.280409 0.000000 4 O 2.826508 4.927839 4.196172 0.000000 5 H 3.700578 5.052088 4.278913 0.977895 0.000000 6 N 7.614558 7.018930 3.893108 4.856670 4.169513 7 N 5.592812 5.936219 3.864694 2.772583 1.977366 8 N 5.646850 6.170037 2.858974 2.972511 2.559206 9 N 2.567130 5.627490 5.370350 4.193892 5.143950 10 N 9.351954 11.723079 12.338184 11.738275 12.700726 11 C 6.849070 6.467846 4.314445 4.052612 3.211810 12 C 6.918577 6.812505 2.898908 4.282768 3.818600 13 C 4.689421 6.137803 2.741924 2.422007 2.519961 14 C 3.349339 4.911270 2.961684 1.379401 1.911476 15 C 3.676075 3.695319 2.420102 2.480182 2.909915 16 C 3.534129 2.338597 3.597145 2.803465 3.114459 17 C 4.638616 1.341641 3.985295 4.128005 4.327521 18 C 5.570478 2.406936 3.566708 5.045452 5.286787 19 C 5.772791 3.572633 2.345744 4.841397 5.064527 20 C 5.094051 4.063896 1.349357 3.786454 4.020468 21 C 2.868155 4.864516 3.266520 2.399560 3.203318 22 C 1.743862 5.000455 4.688023 2.898371 3.849142 23 C 1.714064 5.958792 7.070960 4.493971 5.398408 24 C 2.543046 6.132801 6.683492 4.928055 5.884828 25 C 3.988637 7.157541 7.746372 6.384215 7.344449 26 C 4.700233 8.057092 9.082369 7.343631 8.290872 27 C 6.076376 9.139243 10.134103 8.679296 9.633241 28 C 6.763125 9.415718 10.026893 9.153580 10.115743 29 C 6.301516 8.671073 8.843306 8.415121 9.367754 30 C 4.985336 7.522609 7.622241 7.029945 7.981297 31 C 8.196508 10.677296 11.291765 10.584536 11.546928 32 H 7.360845 6.712693 5.270412 4.632021 3.698145 33 H 7.421249 7.325944 2.697377 4.968858 4.659376 34 H 2.934535 2.589247 4.474355 2.435296 2.752272 35 H 6.184062 2.679905 4.499030 6.012709 6.304421 36 H 3.745586 5.610201 3.080521 3.329085 4.064878 37 H 2.444920 6.542896 8.100715 5.261721 6.108380 38 H 4.421420 8.086061 9.410778 7.191880 8.107294 39 H 6.774160 9.914684 11.148393 9.470513 10.412086 40 H 7.129353 9.137724 8.993850 9.038532 9.973895 41 H 4.922715 7.085446 6.699430 6.587229 7.510940 42 H 5.271558 6.515913 2.262038 3.356728 3.555319 43 H 4.717390 6.958061 3.798870 2.586694 2.719497 6 7 8 9 10 6 N 0.000000 7 N 2.250765 0.000000 8 N 2.184858 1.350451 0.000000 9 N 8.184245 6.612776 6.142134 0.000000 10 N 15.683531 14.228305 13.668754 7.617451 0.000000 11 C 1.355309 1.320790 2.088514 7.811987 15.413848 12 C 1.322194 2.198684 1.340993 7.192843 14.598738 13 C 3.609383 2.432397 1.454985 4.900276 12.348642 14 C 4.489752 2.863590 2.438041 3.775555 11.377855 15 C 4.918524 3.689252 3.263674 3.602551 10.982438 16 C 5.560768 4.179525 4.193762 4.010589 11.116044 17 C 6.131977 5.109995 5.114919 4.808466 11.353781 18 C 6.373193 5.765322 5.470261 5.078321 11.221293 19 C 5.586093 5.238179 4.672823 5.041146 11.452702 20 C 4.691466 4.160025 3.462854 4.533377 11.497885 21 C 5.777193 4.321120 3.753832 2.410123 9.956099 22 C 7.087046 5.387929 5.041934 1.300479 8.874929 23 C 9.196527 7.250871 7.178082 2.308463 7.764821 24 C 9.303531 7.560492 7.249828 1.377929 6.862918 25 C 10.630593 8.972837 8.577241 2.460016 5.387925 26 C 11.808801 10.032747 9.740939 3.741500 4.831196 27 C 13.043434 11.334895 10.976956 4.880171 3.508735 28 C 13.215625 11.680891 11.180615 5.072837 2.595912 29 C 12.184634 10.795468 10.192827 4.226847 3.509200 30 C 10.856665 9.421129 8.851680 2.841123 4.832513 31 C 14.577051 13.089510 12.553361 6.477230 1.158059 32 H 2.151976 2.100796 3.129119 8.564883 16.169084 33 H 2.153167 3.226258 2.128746 7.336925 14.515816 34 H 5.900457 4.198055 4.476052 4.099293 11.195065 35 H 7.412487 6.849263 6.550620 5.489007 10.937463 36 H 6.017453 4.867294 4.027321 2.569909 9.723291 37 H 10.056792 8.029098 8.070643 3.351759 7.728453 38 H 11.849112 9.944709 9.786857 4.095981 5.634730 39 H 13.955102 12.174711 11.880841 5.845467 3.488365 40 H 12.504705 11.273022 10.571473 4.861229 3.489179 41 H 10.078643 8.793993 8.125343 2.468161 5.650677 42 H 3.932140 3.305238 2.070189 4.944366 12.132242 43 H 4.145172 2.798391 2.086616 5.125059 12.453038 11 12 13 14 15 11 C 0.000000 12 C 2.093274 0.000000 13 C 3.481906 2.537150 0.000000 14 C 4.058895 3.624853 1.516614 0.000000 15 C 4.629813 4.126460 2.681933 1.560101 0.000000 16 C 5.027850 5.063016 3.891246 2.586436 1.481692 17 C 5.723071 5.747052 4.981659 3.820283 2.454417 18 C 6.268305 5.863193 5.295025 4.365037 2.817739 19 C 5.709758 4.915569 4.480880 3.866661 2.422710 20 C 4.783952 3.857628 3.153000 2.665710 1.471875 21 C 5.472300 4.792066 2.596538 1.469828 1.577519 22 C 6.611209 6.177889 3.881050 2.616071 2.672119 23 C 8.507771 8.408385 6.082298 4.784107 4.870179 24 C 8.797986 8.380182 6.035642 4.829213 4.724949 25 C 10.197225 9.650292 7.314776 6.184636 5.966862 26 C 11.282632 10.871817 8.491835 7.328554 7.187881 27 C 12.574956 12.064331 9.697607 8.580580 8.366190 28 C 12.882606 12.167571 9.876315 8.846415 8.509023 29 C 11.954794 11.099149 8.893914 7.935245 7.516791 30 C 10.589497 9.794525 7.565186 6.564203 6.182599 31 C 14.281745 13.506569 11.238820 10.244552 9.871207 32 H 1.080344 3.137616 4.464140 4.873765 5.391375 33 H 3.152921 1.080365 2.872301 4.074462 4.450624 34 H 5.138886 5.503356 4.171108 2.766552 2.224245 35 H 7.331353 6.911008 6.325921 5.357460 3.800170 36 H 5.940087 4.881363 2.758263 2.181611 2.211020 37 H 9.281230 9.331826 7.024634 5.723413 5.842960 38 H 11.210672 10.985391 8.587819 7.380073 7.359989 39 H 13.428349 13.004284 10.612027 9.474484 9.306360 40 H 12.384438 11.380400 9.282099 8.419577 7.918540 41 H 9.912851 8.983438 6.855332 5.940861 5.474944 42 H 4.145203 2.665809 1.087062 2.177608 2.911113 43 H 3.902364 3.164586 1.093243 2.117323 3.552063 16 17 18 19 20 16 C 0.000000 17 C 1.346601 0.000000 18 C 2.416191 1.453281 0.000000 19 C 2.758302 2.368964 1.345926 0.000000 20 C 2.442334 2.733891 2.358597 1.332626 0.000000 21 C 2.635651 3.733789 4.061142 3.635969 2.650324 22 C 3.088170 4.136609 4.656931 4.588477 3.874979 23 C 4.715532 5.573515 6.317444 6.621647 6.135104 24 C 4.822556 5.567534 6.003833 6.184805 5.771542 25 C 6.079332 6.649526 6.897899 7.103076 6.838767 26 C 7.155875 7.714041 8.076529 8.391431 8.145771 27 C 8.362479 8.817033 9.046781 9.362360 9.208962 28 C 8.636568 8.992018 8.995829 9.220859 9.153410 29 C 7.780148 8.109189 7.964879 8.075277 8.021879 30 C 6.467688 6.896298 6.847764 6.932697 6.781033 31 C 10.002572 10.286160 10.206795 10.436178 10.437231 32 H 5.545287 6.159707 6.831025 6.429340 5.616632 33 H 5.561167 6.166495 6.040973 4.923678 3.910740 34 H 1.082991 2.110166 3.400738 3.841037 3.432602 35 H 3.303946 2.190516 1.088586 2.162586 3.331441 36 H 3.477870 4.389756 4.379481 3.704137 2.727614 37 H 5.536350 6.336906 7.170413 7.581413 7.139473 38 H 7.210363 7.843114 8.388664 8.767607 8.458091 39 H 9.227100 9.682941 9.984937 10.358515 10.205469 40 H 8.274793 8.515334 8.189575 8.217166 8.240611 41 H 5.915410 6.318645 6.118685 6.067357 5.917257 42 H 4.315810 5.255566 5.273815 4.258681 2.957605 43 H 4.670560 5.865233 6.283082 5.523455 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477799 0.000000 23 C 3.889759 2.424315 0.000000 24 C 3.613796 2.216852 1.368184 0.000000 25 C 4.866018 3.587769 2.539322 1.475122 0.000000 26 C 6.098869 4.721917 3.020790 2.506902 1.401410 27 C 7.284365 5.974225 4.404109 3.778139 2.421991 28 C 7.451224 6.306105 5.206246 4.267025 2.792014 29 C 6.490781 5.519057 4.953845 3.764999 2.422184 30 C 5.129121 4.132986 3.773048 2.486006 1.400880 31 C 8.832133 7.726703 6.619843 5.704865 4.229867 32 H 6.297221 7.325344 9.052057 9.463332 10.892144 33 H 5.008264 6.459860 8.794301 8.604169 9.778597 34 H 2.959222 3.055359 4.258398 4.667735 6.012361 35 H 4.878296 5.281091 6.695938 6.295627 7.004487 36 H 1.085445 2.132545 4.487748 3.914204 4.948615 37 H 4.931988 3.483318 1.080142 2.212619 2.944370 38 H 6.293697 4.840411 2.720585 2.734428 2.162637 39 H 8.228760 6.868547 5.065727 4.653836 3.406197 40 H 6.953421 6.157263 5.897116 4.635096 3.406620 41 H 4.474017 3.735875 4.040920 2.677418 2.147493 42 H 2.750930 4.143226 6.477046 6.200476 7.346967 43 H 3.087054 4.116964 6.093191 6.139520 7.417876 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.407505 1.400287 0.000000 29 C 2.790867 2.428472 1.399119 0.000000 30 C 2.416376 2.791115 2.407610 1.386746 0.000000 31 C 3.721416 2.455400 1.437853 2.455350 3.722314 32 H 11.916186 13.235759 13.615609 12.740972 11.365708 33 H 11.056952 12.180215 12.165406 11.024737 9.775535 34 H 6.942337 8.220127 8.666942 7.954474 6.625590 35 H 8.130945 8.984815 8.853296 7.841102 6.851104 36 H 6.267138 7.332615 7.316722 6.232575 4.941757 37 H 2.910008 4.243888 5.280695 5.310859 4.313239 38 H 1.084490 2.133143 3.385738 3.875269 3.404326 39 H 2.148899 1.084052 2.157013 3.409210 3.875141 40 H 3.875072 3.409368 2.155797 1.084229 2.150214 41 H 3.394797 3.874440 3.393449 2.147232 1.083386 42 H 8.605498 9.721854 9.747889 8.665037 7.396617 43 H 8.507675 9.725467 9.980718 9.078670 7.763376 31 32 33 34 35 31 C 0.000000 32 H 15.028134 0.000000 33 H 13.456098 4.169169 0.000000 34 H 10.062939 5.527010 6.136006 0.000000 35 H 9.977967 7.861394 7.032222 4.186062 0.000000 36 H 8.636132 6.862848 4.861854 3.970248 5.126420 37 H 6.622592 9.747107 9.771824 4.951441 7.490560 38 H 4.586437 11.771397 11.267152 6.836213 8.506559 39 H 2.674163 14.049939 13.158281 9.003876 9.905790 40 H 2.674119 13.214816 11.209415 8.569995 8.000139 41 H 4.599713 10.736621 8.894857 6.225608 6.160835 42 H 11.056775 5.194315 2.568542 4.799739 6.246746 43 H 11.343301 4.810562 3.511631 4.756045 7.298928 36 37 38 39 40 36 H 0.000000 37 H 5.560760 0.000000 38 H 6.615415 2.247725 0.000000 39 H 8.331107 4.695428 2.459848 0.000000 40 H 6.555835 6.333032 4.959444 4.302252 0.000000 41 H 4.140776 4.787753 4.296627 4.958479 2.482340 42 H 2.485248 7.483588 8.832075 10.687947 8.934311 43 H 3.241078 6.970891 8.532747 10.591757 9.521475 41 42 43 41 H 0.000000 42 H 6.583058 0.000000 43 H 7.140822 1.780107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277811 0.0637817 0.0618706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3415994993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.001371 -0.000405 0.000208 Rot= 1.000000 0.000005 0.000008 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 920 277. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3411 2673. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387381 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004002 0.000007900 -0.000015716 2 9 -0.000111260 -0.000064830 -0.000011307 3 9 -0.000073207 -0.000002840 0.000027118 4 8 -0.000002262 0.000112313 0.000023193 5 1 0.000024107 -0.000031005 -0.000024338 6 7 0.000000938 0.000000280 -0.000128134 7 7 0.000010208 0.000016921 0.000083019 8 7 0.000029028 -0.000097015 -0.000097245 9 7 -0.000037073 -0.000020867 0.000049084 10 7 0.000003766 -0.000008709 -0.000050466 11 6 0.000034796 0.000089204 0.000066904 12 6 -0.000064363 -0.000046256 0.000120042 13 6 -0.000136337 0.000023825 0.000012276 14 6 0.000150557 -0.000133044 -0.000058278 15 6 -0.000103777 0.000104593 0.000085619 16 6 -0.000039426 -0.000033046 -0.000020672 17 6 0.000198952 0.000133151 0.000040093 18 6 -0.000051001 -0.000095388 -0.000033149 19 6 -0.000017061 0.000073982 0.000011308 20 6 0.000109102 -0.000026401 -0.000033273 21 6 -0.000056959 -0.000024727 -0.000000242 22 6 -0.000003784 -0.000080437 0.000005339 23 6 0.000023260 0.000061537 0.000006046 24 6 0.000030125 0.000037952 -0.000028282 25 6 0.000014120 0.000062228 0.000019205 26 6 0.000025697 0.000036925 -0.000053214 27 6 0.000009649 0.000075811 0.000028211 28 6 0.000006782 -0.000044564 -0.000074620 29 6 -0.000038147 -0.000006879 0.000084282 30 6 -0.000007936 -0.000149114 -0.000064197 31 6 -0.000012936 0.000020379 0.000128726 32 1 0.000006285 0.000011932 -0.000017852 33 1 0.000008710 0.000013668 -0.000018194 34 1 -0.000012235 -0.000000853 -0.000008470 35 1 0.000024032 0.000021674 -0.000000980 36 1 0.000005207 0.000030852 -0.000009244 37 1 0.000003366 -0.000023028 -0.000022851 38 1 -0.000003775 -0.000015642 -0.000004253 39 1 -0.000000878 0.000000333 0.000003458 40 1 -0.000000917 -0.000008771 0.000002180 41 1 0.000009696 0.000009359 -0.000015525 42 1 0.000004402 0.000000681 -0.000006716 43 1 0.000036545 -0.000032085 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198952 RMS 0.000056435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126520 RMS 0.000027338 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-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= -8.69D-07 DEPred=-7.51D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.24D-02 DXMaxT set to 3.33D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.00502 0.01047 0.01099 0.01128 Eigenvalues --- 0.01443 0.01496 0.01670 0.01690 0.01785 Eigenvalues --- 0.01793 0.01824 0.01864 0.01913 0.02045 Eigenvalues --- 0.02091 0.02103 0.02117 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02326 0.02377 0.02393 0.02462 0.02515 Eigenvalues --- 0.02520 0.02553 0.02710 0.02920 0.03220 Eigenvalues --- 0.03498 0.04706 0.05721 0.05793 0.06747 Eigenvalues --- 0.08166 0.09152 0.09175 0.11315 0.12771 Eigenvalues --- 0.13668 0.15534 0.15805 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16035 0.16179 Eigenvalues --- 0.16420 0.17750 0.18023 0.20385 0.20973 Eigenvalues --- 0.21975 0.22464 0.22951 0.23251 0.23327 Eigenvalues --- 0.23837 0.23994 0.24358 0.24519 0.24669 Eigenvalues --- 0.24996 0.25069 0.25209 0.25963 0.26665 Eigenvalues --- 0.29504 0.30152 0.30672 0.31491 0.32137 Eigenvalues --- 0.33267 0.33411 0.34263 0.34579 0.34973 Eigenvalues --- 0.35061 0.35140 0.35231 0.35302 0.35411 Eigenvalues --- 0.35434 0.35450 0.35527 0.35610 0.35709 Eigenvalues --- 0.35925 0.35956 0.36436 0.40082 0.41892 Eigenvalues --- 0.42491 0.43050 0.43696 0.45729 0.46440 Eigenvalues --- 0.46936 0.47646 0.48186 0.48922 0.49469 Eigenvalues --- 0.50475 0.51441 0.52136 0.52968 0.54443 Eigenvalues --- 0.55008 0.56777 0.58459 0.60248 0.61798 Eigenvalues --- 0.62903 0.64975 1.30606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.37068639D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33126 0.53510 -0.92546 -0.11643 0.06144 RFO-DIIS coefs: 0.22893 -0.01490 -0.03487 -0.05961 -0.00546 Iteration 1 RMS(Cart)= 0.00185354 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29542 -0.00004 0.00013 -0.00020 -0.00007 3.29535 R2 3.23911 0.00000 -0.00009 0.00007 -0.00003 3.23908 R3 2.53533 0.00013 0.00014 0.00011 0.00025 2.53558 R4 2.54992 -0.00008 -0.00013 -0.00001 -0.00014 2.54978 R5 1.84795 0.00003 -0.00036 0.00025 -0.00011 1.84784 R6 2.60669 -0.00008 0.00005 -0.00019 -0.00014 2.60655 R7 2.56116 -0.00003 0.00018 -0.00012 0.00007 2.56123 R8 2.49858 0.00003 0.00021 -0.00007 0.00014 2.49872 R9 2.55198 -0.00010 -0.00017 -0.00001 -0.00019 2.55180 R10 2.49593 0.00004 -0.00005 0.00006 0.00001 2.49594 R11 2.53411 -0.00004 -0.00017 0.00003 -0.00014 2.53397 R12 2.74952 -0.00001 0.00005 -0.00005 -0.00000 2.74952 R13 2.45755 0.00001 0.00005 -0.00003 0.00002 2.45757 R14 2.60391 -0.00008 -0.00008 -0.00000 -0.00008 2.60383 R15 2.18841 -0.00005 0.00005 -0.00006 -0.00001 2.18840 R16 2.04155 0.00000 -0.00002 0.00002 -0.00000 2.04155 R17 2.04159 0.00001 -0.00001 0.00002 0.00001 2.04161 R18 2.86598 -0.00007 -0.00011 -0.00008 -0.00019 2.86580 R19 2.05425 0.00000 -0.00006 0.00001 -0.00005 2.05420 R20 2.06593 0.00005 0.00001 0.00007 0.00008 2.06601 R21 2.94816 0.00008 0.00065 0.00019 0.00085 2.94901 R22 2.77757 0.00003 -0.00007 0.00001 -0.00007 2.77750 R23 2.79999 0.00000 -0.00027 0.00003 -0.00025 2.79975 R24 2.78144 0.00002 0.00001 -0.00003 -0.00002 2.78142 R25 2.98108 0.00000 -0.00029 0.00002 -0.00027 2.98081 R26 2.54471 -0.00003 -0.00003 0.00002 -0.00001 2.54470 R27 2.04656 0.00000 0.00000 0.00001 0.00001 2.04657 R28 2.74630 -0.00005 -0.00013 -0.00019 -0.00032 2.74599 R29 2.54343 0.00001 0.00020 0.00002 0.00022 2.54365 R30 2.05713 -0.00001 -0.00005 0.00003 -0.00001 2.05712 R31 2.51830 0.00004 0.00008 0.00009 0.00017 2.51847 R32 2.79264 -0.00001 0.00003 -0.00002 0.00001 2.79264 R33 2.05119 0.00002 0.00001 0.00003 0.00005 2.05124 R34 2.58549 -0.00000 0.00002 -0.00003 -0.00002 2.58548 R35 2.04117 0.00000 -0.00005 0.00006 0.00001 2.04118 R36 2.78758 0.00000 0.00002 -0.00001 0.00001 2.78759 R37 2.64828 -0.00004 0.00000 -0.00004 -0.00004 2.64824 R38 2.64728 -0.00011 -0.00016 -0.00002 -0.00018 2.64710 R39 2.61848 0.00005 0.00018 -0.00008 0.00010 2.61858 R40 2.04939 0.00001 -0.00007 0.00008 0.00001 2.04940 R41 2.64616 -0.00006 -0.00012 0.00001 -0.00011 2.64605 R42 2.04856 0.00000 -0.00006 0.00004 -0.00002 2.04854 R43 2.64395 -0.00004 -0.00002 -0.00004 -0.00006 2.64389 R44 2.71715 0.00008 0.00005 0.00009 0.00014 2.71729 R45 2.62057 0.00008 0.00016 -0.00001 0.00014 2.62071 R46 2.04890 -0.00001 -0.00008 0.00004 -0.00004 2.04886 R47 2.04730 0.00002 0.00001 0.00002 0.00004 2.04734 A1 1.55377 -0.00004 -0.00022 0.00016 -0.00006 1.55371 A2 1.86981 0.00003 0.00017 0.00001 0.00018 1.86999 A3 1.79498 -0.00009 -0.00039 0.00006 -0.00033 1.79465 A4 1.79516 -0.00005 -0.00007 -0.00016 -0.00023 1.79493 A5 1.91208 0.00003 0.00004 0.00013 0.00018 1.91226 A6 2.09762 0.00003 -0.00002 -0.00000 -0.00002 2.09760 A7 2.27347 -0.00006 -0.00003 -0.00013 -0.00016 2.27331 A8 1.94934 0.00001 -0.00011 0.00011 0.00001 1.94934 A9 1.99838 0.00007 0.00022 0.00007 0.00029 1.99867 A10 2.15987 -0.00005 -0.00014 -0.00011 -0.00025 2.15962 A11 2.12494 -0.00001 -0.00008 0.00003 -0.00004 2.12489 A12 1.92416 0.00003 0.00020 -0.00012 0.00008 1.92424 A13 2.21719 -0.00004 0.00002 -0.00013 -0.00011 2.21708 A14 2.14183 0.00001 -0.00022 0.00024 0.00003 2.14185 A15 1.92409 0.00003 0.00009 -0.00003 0.00006 1.92414 A16 1.88811 -0.00002 0.00013 -0.00016 -0.00003 1.88808 A17 1.90443 -0.00002 -0.00013 0.00002 -0.00011 1.90431 A18 1.96295 -0.00001 0.00008 0.00004 0.00012 1.96307 A19 1.87326 0.00001 -0.00012 0.00012 -0.00000 1.87326 A20 1.91046 0.00000 -0.00005 0.00000 -0.00004 1.91042 A21 1.97961 -0.00001 -0.00015 0.00007 -0.00008 1.97953 A22 2.00602 0.00001 0.00004 -0.00021 -0.00017 2.00585 A23 2.00198 0.00001 -0.00008 0.00006 -0.00003 2.00195 A24 2.11716 0.00000 0.00017 0.00003 0.00020 2.11736 A25 2.10800 0.00001 0.00028 0.00003 0.00031 2.10832 A26 2.03270 0.00001 -0.00030 -0.00018 -0.00048 2.03222 A27 2.14790 -0.00001 -0.00047 0.00008 -0.00039 2.14751 A28 1.94717 -0.00000 0.00012 0.00007 0.00019 1.94736 A29 2.07603 0.00001 0.00049 -0.00001 0.00048 2.07651 A30 2.10620 -0.00000 0.00014 0.00001 0.00015 2.10635 A31 2.10024 -0.00002 0.00015 -0.00010 0.00004 2.10028 A32 2.08518 0.00003 -0.00002 0.00010 0.00009 2.08527 A33 2.09766 -0.00000 -0.00013 -0.00000 -0.00012 2.09754 A34 2.11014 -0.00006 -0.00029 -0.00004 -0.00033 2.10982 A35 2.07424 0.00001 0.00023 -0.00009 0.00015 2.07439 A36 2.08135 0.00005 -0.00004 0.00017 0.00012 2.08147 A37 2.01707 0.00001 0.00018 0.00012 0.00029 2.01736 A38 2.06518 0.00003 0.00002 0.00005 0.00007 2.06525 A39 2.18145 -0.00003 -0.00025 -0.00013 -0.00038 2.18107 A40 2.15403 -0.00003 -0.00037 -0.00006 -0.00042 2.15360 A41 2.06088 0.00001 -0.00025 0.00007 -0.00018 2.06070 A42 2.12932 -0.00002 -0.00011 -0.00007 -0.00019 2.12914 A43 2.08435 0.00001 0.00046 -0.00000 0.00046 2.08480 A44 2.18386 0.00001 0.00011 0.00004 0.00015 2.18400 A45 2.03229 -0.00002 -0.00021 -0.00006 -0.00027 2.03202 A46 2.12854 0.00001 0.00008 -0.00002 0.00005 2.12860 A47 1.93562 -0.00002 -0.00035 -0.00001 -0.00036 1.93526 A48 1.94935 0.00000 0.00006 0.00000 0.00007 1.94942 A49 1.99282 0.00002 0.00018 -0.00014 0.00004 1.99286 A50 2.19238 0.00003 -0.00006 0.00011 0.00005 2.19243 A51 2.09792 -0.00005 -0.00012 0.00003 -0.00009 2.09783 A52 1.93190 0.00003 0.00024 -0.00016 0.00008 1.93198 A53 2.10111 -0.00005 -0.00026 0.00002 -0.00024 2.10087 A54 2.25016 0.00002 0.00002 0.00014 0.00016 2.25032 A55 1.99688 -0.00002 -0.00009 0.00002 -0.00006 1.99682 A56 2.07867 -0.00001 -0.00002 -0.00000 -0.00002 2.07865 A57 2.20761 0.00003 0.00011 -0.00002 0.00009 2.20770 A58 2.11614 0.00003 0.00006 -0.00001 0.00006 2.11620 A59 2.08751 -0.00001 0.00000 -0.00001 -0.00001 2.08750 A60 2.07953 -0.00002 -0.00006 0.00001 -0.00005 2.07948 A61 2.10640 0.00001 0.00003 -0.00001 0.00002 2.10642 A62 2.10091 -0.00001 0.00006 -0.00002 0.00004 2.10095 A63 2.07585 -0.00001 -0.00009 0.00003 -0.00006 2.07578 A64 2.08697 0.00001 -0.00005 0.00005 0.00001 2.08697 A65 2.10229 -0.00000 -0.00003 -0.00002 -0.00005 2.10224 A66 2.09392 -0.00001 0.00008 -0.00004 0.00005 2.09397 A67 2.10029 -0.00003 0.00007 -0.00007 -0.00001 2.10028 A68 2.09077 0.00002 -0.00003 0.00006 0.00003 2.09081 A69 2.09212 0.00001 -0.00004 0.00001 -0.00003 2.09209 A70 2.08720 0.00001 -0.00009 0.00005 -0.00004 2.08716 A71 2.09341 -0.00001 0.00009 -0.00002 0.00006 2.09347 A72 2.10258 -0.00000 -0.00000 -0.00002 -0.00003 2.10255 A73 2.10596 0.00001 0.00010 -0.00003 0.00007 2.10603 A74 2.07843 -0.00001 0.00000 0.00003 0.00004 2.07847 A75 2.09880 -0.00000 -0.00010 -0.00000 -0.00010 2.09869 A76 3.14140 0.00003 0.00072 -0.00035 0.00037 3.14177 A77 3.14192 -0.00003 -0.00018 -0.00024 -0.00042 3.14150 D1 0.00861 -0.00000 -0.00012 0.00011 -0.00001 0.00860 D2 3.13706 0.00000 0.00013 -0.00003 0.00010 3.13717 D3 -0.00974 -0.00000 0.00015 -0.00014 0.00001 -0.00974 D4 3.12765 0.00000 0.00005 0.00011 0.00016 3.12781 D5 -0.90125 0.00002 0.00022 0.00038 0.00060 -0.90065 D6 1.64134 0.00003 0.00036 0.00024 0.00060 1.64193 D7 2.86153 0.00001 0.00005 0.00015 0.00020 2.86173 D8 -0.00660 -0.00000 0.00001 -0.00015 -0.00014 -0.00674 D9 3.13458 0.00000 -0.00007 0.00006 -0.00002 3.13456 D10 0.00525 0.00000 0.00002 0.00014 0.00016 0.00541 D11 -3.13149 0.00001 -0.00021 0.00026 0.00006 -3.13143 D12 -0.00151 -0.00000 0.00004 -0.00000 0.00004 -0.00147 D13 3.13560 -0.00001 -0.00008 -0.00056 -0.00063 3.13497 D14 0.00512 0.00000 -0.00003 0.00010 0.00006 0.00519 D15 -3.13607 -0.00000 0.00005 -0.00011 -0.00006 -3.13613 D16 -0.00252 0.00000 -0.00004 -0.00009 -0.00014 -0.00265 D17 3.13447 -0.00000 0.00018 -0.00021 -0.00004 3.13443 D18 -3.13904 0.00001 0.00009 0.00053 0.00062 -3.13841 D19 -0.00205 0.00001 0.00031 0.00041 0.00072 -0.00133 D20 -0.82427 -0.00001 -0.00084 0.00016 -0.00068 -0.82494 D21 -2.97724 -0.00000 -0.00107 0.00023 -0.00084 -2.97808 D22 1.22883 0.00001 -0.00102 0.00030 -0.00071 1.22812 D23 2.31180 -0.00003 -0.00098 -0.00052 -0.00150 2.31029 D24 0.15883 -0.00002 -0.00122 -0.00045 -0.00167 0.15715 D25 -1.91829 -0.00000 -0.00116 -0.00038 -0.00154 -1.91983 D26 -0.00489 0.00000 0.00006 -0.00005 0.00001 -0.00488 D27 -3.13412 -0.00000 -0.00017 0.00008 -0.00009 -3.13422 D28 -0.00295 -0.00000 0.00005 -0.00006 -0.00001 -0.00296 D29 -3.13766 -0.00000 0.00008 -0.00009 -0.00001 -3.13767 D30 1.20803 0.00001 0.00082 -0.00011 0.00070 1.20874 D31 -1.29209 -0.00001 0.00073 0.00013 0.00086 -1.29123 D32 -2.59647 0.00002 0.00084 0.00014 0.00099 -2.59548 D33 -2.96640 -0.00000 0.00110 -0.00031 0.00079 -2.96561 D34 0.81666 -0.00002 0.00101 -0.00007 0.00094 0.81760 D35 -0.48772 0.00001 0.00112 -0.00005 0.00107 -0.48665 D36 -0.86421 0.00000 0.00100 -0.00019 0.00081 -0.86340 D37 2.91885 -0.00001 0.00092 0.00005 0.00096 2.91981 D38 1.61447 0.00002 0.00103 0.00006 0.00109 1.61556 D39 -0.03896 -0.00001 -0.00094 0.00006 -0.00088 -0.03984 D40 -2.56079 -0.00000 0.00018 0.00009 0.00027 -2.56052 D41 2.45222 -0.00001 -0.00092 -0.00009 -0.00100 2.45122 D42 -0.06961 0.00001 0.00020 -0.00005 0.00015 -0.06946 D43 0.07333 0.00002 0.00026 0.00028 0.00054 0.07387 D44 2.66875 0.00001 0.00019 0.00023 0.00043 2.66918 D45 -2.39748 0.00001 0.00026 0.00001 0.00027 -2.39722 D46 0.19793 0.00000 0.00019 -0.00003 0.00016 0.19809 D47 -2.87356 0.00001 0.00235 0.00012 0.00247 -2.87109 D48 0.28330 0.00001 0.00190 0.00020 0.00210 0.28540 D49 -0.28281 -0.00000 0.00117 0.00010 0.00128 -0.28153 D50 2.87404 -0.00001 0.00073 0.00018 0.00091 2.87495 D51 2.29553 0.00001 0.00243 0.00023 0.00266 2.29819 D52 -0.83080 0.00000 0.00198 0.00031 0.00229 -0.82851 D53 0.06660 -0.00000 -0.00338 -0.00007 -0.00345 0.06315 D54 3.07025 -0.00001 -0.00266 -0.00010 -0.00276 3.06749 D55 -2.48168 0.00000 -0.00220 0.00004 -0.00215 -2.48384 D56 0.52196 -0.00000 -0.00147 0.00001 -0.00146 0.52051 D57 1.23421 -0.00001 -0.00361 -0.00008 -0.00369 1.23053 D58 -2.04532 -0.00002 -0.00288 -0.00011 -0.00299 -2.04831 D59 -0.20485 -0.00002 -0.00095 -0.00032 -0.00128 -0.20613 D60 -2.55742 -0.00000 -0.00070 -0.00029 -0.00100 -2.55841 D61 2.32124 -0.00000 0.00043 -0.00017 0.00026 2.32151 D62 -0.03132 0.00001 0.00068 -0.00014 0.00054 -0.03078 D63 3.13398 0.00001 -0.00001 -0.00012 -0.00014 3.13384 D64 -0.20955 0.00000 -0.00058 0.00013 -0.00044 -0.20999 D65 -0.02298 0.00001 0.00044 -0.00020 0.00023 -0.02275 D66 2.91668 0.00001 -0.00012 0.00005 -0.00007 2.91661 D67 -2.83254 -0.00001 -0.00031 -0.00025 -0.00056 -2.83310 D68 0.50923 -0.00000 0.00001 -0.00046 -0.00044 0.50878 D69 0.50681 -0.00000 0.00030 -0.00051 -0.00021 0.50661 D70 -2.43461 0.00001 0.00062 -0.00071 -0.00009 -2.43470 D71 -0.27100 0.00001 -0.00069 0.00069 -0.00000 -0.27100 D72 2.65530 0.00001 -0.00100 0.00093 -0.00007 2.65524 D73 2.74520 -0.00001 0.00208 -0.00045 0.00163 2.74683 D74 -0.25284 -0.00000 0.00133 -0.00043 0.00090 -0.25194 D75 -0.11575 -0.00002 0.00043 -0.00025 0.00018 -0.11557 D76 3.01197 -0.00002 0.00070 -0.00040 0.00030 3.01227 D77 1.20290 0.00002 0.00098 -0.00015 0.00083 1.20373 D78 -1.95256 0.00002 0.00125 -0.00030 0.00095 -1.95161 D79 -2.73314 -0.00001 0.00057 -0.00019 0.00038 -2.73276 D80 0.39458 -0.00000 0.00083 -0.00033 0.00050 0.39508 D81 0.00938 0.00000 -0.00015 0.00014 -0.00000 0.00938 D82 -3.13970 -0.00000 -0.00018 0.00017 -0.00000 -3.13970 D83 -3.12756 -0.00000 -0.00004 -0.00013 -0.00017 -3.12773 D84 0.00655 -0.00000 -0.00007 -0.00010 -0.00017 0.00638 D85 -3.02143 -0.00001 -0.00086 -0.00044 -0.00129 -3.02273 D86 0.12106 -0.00001 -0.00092 -0.00035 -0.00127 0.11979 D87 0.12796 -0.00001 -0.00083 -0.00047 -0.00129 0.12666 D88 -3.01274 -0.00001 -0.00089 -0.00038 -0.00127 -3.01400 D89 -3.13362 -0.00000 -0.00007 0.00003 -0.00004 -3.13366 D90 0.01640 -0.00000 -0.00010 -0.00001 -0.00011 0.01629 D91 0.00708 -0.00000 -0.00001 -0.00006 -0.00007 0.00701 D92 -3.12608 -0.00000 -0.00003 -0.00010 -0.00014 -3.12622 D93 3.13516 0.00000 0.00007 -0.00004 0.00003 3.13519 D94 -0.00510 0.00000 0.00009 -0.00005 0.00003 -0.00507 D95 -0.00555 0.00000 0.00000 0.00005 0.00006 -0.00550 D96 3.13737 0.00000 0.00003 0.00003 0.00006 3.13743 D97 -0.00365 0.00000 -0.00001 0.00004 0.00003 -0.00362 D98 -3.14109 0.00000 -0.00000 -0.00001 -0.00001 -3.14109 D99 3.12963 -0.00000 0.00001 0.00009 0.00010 3.12973 D100 -0.00780 0.00000 0.00002 0.00004 0.00006 -0.00774 D101 -0.00137 0.00000 0.00004 -0.00002 0.00002 -0.00135 D102 -3.14069 0.00000 0.00002 -0.00003 -0.00001 -3.14070 D103 3.13608 0.00000 0.00003 0.00003 0.00006 3.13614 D104 -0.00324 0.00000 0.00001 0.00002 0.00003 -0.00321 D105 0.00287 -0.00000 -0.00004 0.00001 -0.00004 0.00284 D106 -3.14006 -0.00000 0.00000 -0.00001 -0.00001 -3.14007 D107 -3.14099 -0.00000 -0.00003 0.00002 -0.00001 -3.14100 D108 -0.00074 -0.00000 0.00002 -0.00000 0.00002 -0.00072 D109 0.00063 0.00000 0.00002 -0.00003 -0.00000 0.00063 D110 3.14088 0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13961 -0.00000 -0.00003 -0.00000 -0.00003 -3.13964 D112 0.00064 -0.00000 -0.00005 0.00002 -0.00004 0.00060 Item Value Threshold Converged? Maximum Force 0.000127 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.011034 0.000006 NO RMS Displacement 0.001853 0.000004 NO Predicted change in Energy=-4.238125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630917 5.305605 7.291605 2 9 0 -1.109567 7.937862 3.837990 3 9 0 3.897399 9.617150 3.885317 4 8 0 3.107339 5.623512 4.902001 5 1 0 3.247685 5.387714 3.963455 6 7 0 5.265026 7.451841 0.953219 7 7 0 4.343748 6.052974 2.457034 8 7 0 4.951605 7.083047 3.083860 9 7 0 2.052513 7.542165 8.479147 10 7 0 -0.387764 9.409073 15.449415 11 6 0 4.555201 6.319910 1.180896 12 6 0 5.492445 7.906231 2.173957 13 6 0 4.938228 7.166006 4.536416 14 6 0 3.536734 6.924380 5.062959 15 6 0 2.421071 8.006934 4.926267 16 6 0 1.063542 7.516563 4.592084 17 6 0 0.120717 8.371490 4.152191 18 6 0 0.354774 9.801850 4.256252 19 6 0 1.643969 10.185289 4.203564 20 6 0 2.666149 9.345679 4.365832 21 6 0 3.073430 7.576016 6.296249 22 6 0 2.290191 6.918423 7.363024 23 6 0 0.995214 5.527325 8.867894 24 6 0 1.318471 6.766376 9.349726 25 6 0 0.951620 7.318289 10.667609 26 6 0 0.330415 6.524208 11.640968 27 6 0 -0.017666 7.057129 12.871815 28 6 0 0.258862 8.402183 13.145686 29 6 0 0.883967 9.204874 12.185285 30 6 0 1.226215 8.661234 10.956221 31 6 0 -0.099306 8.959789 14.421786 32 1 0 4.184246 5.676324 0.396466 33 1 0 6.026370 8.805657 2.444437 34 1 0 0.830399 6.466418 4.717479 35 1 0 -0.474311 10.440532 4.555767 36 1 0 3.703381 8.367146 6.690611 37 1 0 0.423570 4.742740 9.341563 38 1 0 0.121483 5.478416 11.444000 39 1 0 -0.497646 6.439203 13.622105 40 1 0 1.096389 10.245209 12.404582 41 1 0 1.710016 9.273248 10.204459 42 1 0 5.328243 8.139017 4.824142 43 1 0 5.579714 6.380970 4.945666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134831 0.000000 3 F 5.943834 5.281284 0.000000 4 O 2.826853 4.926524 4.196068 0.000000 5 H 3.700981 5.050213 4.279762 0.977837 0.000000 6 N 7.614999 7.013813 3.893092 4.857085 4.170349 7 N 5.593844 5.932832 3.865562 2.773267 1.978189 8 N 5.647246 6.167434 2.859259 2.972742 2.559528 9 N 2.567138 5.629890 5.367722 4.194027 5.144080 10 N 9.352187 11.726494 12.334273 11.738577 12.700988 11 C 6.849892 6.462779 4.314903 4.053134 3.212666 12 C 6.918452 6.808567 2.898305 4.282728 3.818924 13 C 4.689399 6.136725 2.741416 2.421796 2.519631 14 C 3.349543 4.910786 2.961069 1.379328 1.911491 15 C 3.676458 3.695203 2.419900 2.480374 2.910431 16 C 3.535204 2.338494 3.597601 2.802998 3.114105 17 C 4.640719 1.341773 3.985752 4.127167 4.326254 18 C 5.572982 2.407008 3.566777 5.045009 5.285761 19 C 5.774728 3.573028 2.345636 4.841392 5.064216 20 C 5.094511 4.064062 1.349284 3.786377 4.020644 21 C 2.868161 4.865330 3.264620 2.399448 3.203273 22 C 1.743825 5.002348 4.686224 2.898476 3.849277 23 C 1.714050 5.961605 7.069330 4.494290 5.398763 24 C 2.543096 6.135714 6.681134 4.928331 5.885107 25 C 3.988702 7.160730 7.743504 6.384484 7.344706 26 C 4.700347 8.059680 9.079636 7.344130 8.291338 27 C 6.076545 9.142096 10.131070 8.679796 9.633708 28 C 6.763253 9.419203 10.023449 9.153861 10.115999 29 C 6.301613 8.675069 8.839695 8.415210 9.367836 30 C 4.985323 7.526511 7.618838 7.029934 7.981294 31 C 8.196720 10.680904 11.288178 10.584878 11.547240 32 H 7.362056 6.706945 5.271098 4.632749 3.699170 33 H 7.420607 7.322340 2.695769 4.968542 4.659489 34 H 2.935036 2.588845 4.475052 2.434953 2.752349 35 H 6.187428 2.679946 4.498812 6.012635 6.303575 36 H 3.745576 5.611257 3.077309 3.328952 4.064733 37 H 2.444756 6.545887 8.099259 5.261948 6.108655 38 H 4.421610 8.088000 9.408525 7.192645 8.108015 39 H 6.774293 9.917123 11.145439 9.471087 10.412619 40 H 7.129372 9.142023 8.989883 9.038403 9.973763 41 H 4.922720 7.089798 6.695855 6.587045 7.510788 42 H 5.271320 6.516008 2.261324 3.356522 3.555161 43 H 4.717292 6.956820 3.798340 2.586172 2.718391 6 7 8 9 10 6 N 0.000000 7 N 2.251009 0.000000 8 N 2.184919 1.350353 0.000000 9 N 8.183397 6.613115 6.142039 0.000000 10 N 15.681980 14.228584 13.668439 7.617411 0.000000 11 C 1.355344 1.320793 2.088250 7.811646 15.413191 12 C 1.322267 2.198681 1.340919 7.191738 14.597027 13 C 3.609404 2.432299 1.454984 4.900405 12.348728 14 C 4.489451 2.863820 2.438005 3.775568 11.377780 15 C 4.917450 3.689412 3.263684 3.602055 10.981448 16 C 5.558596 4.178550 4.192817 4.010982 11.116184 17 C 6.127242 5.107159 5.112622 4.810630 11.356161 18 C 6.367350 5.762220 5.467838 5.081470 11.224640 19 C 5.581087 5.235953 4.670985 5.043176 11.454241 20 C 4.688999 4.159298 3.462119 4.533053 11.496791 21 C 5.776372 4.321220 3.753665 2.410075 9.955924 22 C 7.086591 5.388399 5.041971 1.300490 8.874937 23 C 9.196583 7.251767 7.178326 2.308373 7.765115 24 C 9.303036 7.561114 7.249898 1.377888 6.863038 25 C 10.629801 8.973355 8.577206 2.459970 5.388043 26 C 11.808424 10.033621 9.741242 3.741520 4.831407 27 C 13.042835 11.335693 10.977176 4.880208 3.508937 28 C 13.214426 11.681282 11.180442 5.072810 2.595982 29 C 12.183025 10.795528 10.192338 4.226767 3.509066 30 C 10.855168 9.421158 8.851174 2.840948 4.832493 31 C 14.575742 13.089905 12.553184 6.477264 1.158053 32 H 2.151865 2.100772 3.128865 8.564775 16.168735 33 H 2.153182 3.226242 2.128701 7.335235 14.513259 34 H 5.899714 4.198115 4.475855 4.098895 11.194534 35 H 7.406120 6.846097 6.548266 5.493476 10.942713 36 H 6.016160 4.867098 4.026863 2.569984 9.723154 37 H 10.057000 8.030022 8.070873 3.351716 7.729087 38 H 11.849343 9.946014 9.787587 4.096131 5.634958 39 H 13.954730 12.175676 11.881223 5.845499 3.488734 40 H 12.502565 11.272706 10.570611 4.861035 3.488960 41 H 10.076759 8.793709 8.124519 2.467926 5.650548 42 H 3.931952 3.305148 2.070147 4.944259 12.131867 43 H 4.145530 2.797943 2.086564 5.125915 12.454274 11 12 13 14 15 11 C 0.000000 12 C 2.093086 0.000000 13 C 3.481681 2.536987 0.000000 14 C 4.058703 3.624248 1.516514 0.000000 15 C 4.629078 4.125372 2.682391 1.560549 0.000000 16 C 5.025919 5.061064 3.890910 2.586326 1.481562 17 C 5.718585 5.743287 4.980887 3.820052 2.454327 18 C 6.263011 5.858754 5.294735 4.365259 2.817841 19 C 5.705519 4.911637 4.480960 3.867124 2.423101 20 C 4.782009 3.855422 3.153159 2.665819 1.471866 21 C 5.471771 4.791030 2.596650 1.469791 1.577375 22 C 6.611142 6.177104 3.881122 2.616143 2.672035 23 C 8.508328 8.407918 6.082298 4.784206 4.870109 24 C 8.798041 8.379320 6.035752 4.829289 4.724585 25 C 10.197072 9.649191 7.314899 6.184665 5.966282 26 C 11.282892 10.871102 8.492261 7.328767 7.187248 27 C 12.575062 12.063435 9.698021 8.580770 8.365483 28 C 12.882181 12.166150 9.876443 8.846402 8.508244 29 C 11.953976 11.097352 8.893773 7.935071 7.516055 30 C 10.588717 9.792800 7.564962 6.563970 6.181921 31 C 14.281266 13.505073 11.238992 10.244576 9.870417 32 H 1.080343 3.137410 4.463948 4.873712 5.390698 33 H 3.152747 1.080371 2.872087 4.073591 4.449227 34 H 5.138388 5.502476 4.170907 2.766466 2.224189 35 H 7.325658 6.906365 6.326016 5.358083 3.800382 36 H 5.939169 4.879894 2.758286 2.181421 2.210652 37 H 9.281936 9.331439 7.024514 5.723443 5.842929 38 H 11.211479 10.985227 8.588580 7.380545 7.359507 39 H 13.428670 13.003594 10.612573 9.474735 9.305605 40 H 12.383153 11.378129 9.281662 8.419182 7.917692 41 H 9.911709 8.981341 6.854819 5.940464 5.474346 42 H 4.144874 2.665452 1.087036 2.177586 2.911962 43 H 3.902159 3.164871 1.093284 2.117266 3.552627 16 17 18 19 20 16 C 0.000000 17 C 1.346597 0.000000 18 C 2.416128 1.453114 0.000000 19 C 2.758612 2.369135 1.346041 0.000000 20 C 2.442377 2.733845 2.358508 1.332715 0.000000 21 C 2.635785 3.734739 4.062882 3.637443 2.650300 22 C 3.088778 4.138535 4.659616 4.590447 3.875058 23 C 4.716386 5.576009 6.320520 6.623707 6.135178 24 C 4.823166 5.570042 6.007186 6.186914 5.771329 25 C 6.079790 6.652089 6.901434 7.105133 6.838297 26 C 7.156048 7.716100 8.079453 8.393088 8.145180 27 C 8.362657 8.819213 9.049868 9.364026 9.208260 28 C 8.636894 8.994608 8.999461 9.222772 9.152652 29 C 7.780703 8.112192 7.969064 8.077542 8.021211 30 C 6.468306 6.899341 6.852007 6.935102 6.780494 31 C 10.002908 10.288784 10.210452 10.438052 10.436420 32 H 5.543328 6.154808 6.825158 6.424778 5.614682 33 H 5.559119 6.162926 6.036727 4.919690 3.908256 34 H 1.082998 2.110094 3.400596 3.841355 3.432750 35 H 3.303923 2.190403 1.088579 2.162476 3.331256 36 H 3.477939 4.390795 4.381513 3.705702 2.727265 37 H 5.537257 6.339489 7.173542 7.583518 7.139615 38 H 7.210428 7.844766 8.391080 8.769066 8.457630 39 H 9.227096 9.684801 9.987652 10.359951 10.204694 40 H 8.275368 8.518492 8.194012 8.219497 8.239830 41 H 5.916302 6.322103 6.123501 6.070167 5.916840 42 H 4.316129 5.255843 5.274742 4.259838 2.958517 43 H 4.670160 5.864505 6.283129 5.523916 4.196970 21 22 23 24 25 21 C 0.000000 22 C 1.477803 0.000000 23 C 3.889663 2.424202 0.000000 24 C 3.613741 2.216832 1.368176 0.000000 25 C 4.865931 3.587749 2.539375 1.475128 0.000000 26 C 6.098890 4.721963 3.020873 2.506929 1.401388 27 C 7.284379 5.974296 4.404271 3.778215 2.422033 28 C 7.451116 6.306109 5.206392 4.267077 2.792061 29 C 6.490583 5.519014 4.953970 3.765031 2.422214 30 C 5.128864 4.132856 3.773044 2.485926 1.400786 31 C 8.832069 7.726771 6.620083 5.704993 4.229990 32 H 6.296839 7.325516 9.053023 9.463707 10.892304 33 H 5.006828 6.458574 8.793225 8.602674 9.776804 34 H 2.958869 3.055194 4.258522 4.667537 6.012023 35 H 4.880696 5.284734 6.700265 6.300439 7.009728 36 H 1.085471 2.132615 4.487685 3.914224 4.948616 37 H 4.931851 3.483172 1.080144 2.212695 2.944603 38 H 6.293906 4.840586 2.720683 2.734521 2.162647 39 H 8.228797 6.868608 5.065833 4.653874 3.406202 40 H 6.953058 6.157108 5.897188 4.635056 3.406596 41 H 4.473657 3.735714 4.040951 2.677365 2.147448 42 H 2.751045 4.143130 6.476728 6.200268 7.346735 43 H 3.087664 4.117455 6.093458 6.140234 7.418790 26 27 28 29 30 26 C 0.000000 27 C 1.385694 0.000000 28 C 2.407506 1.400229 0.000000 29 C 2.790819 2.428389 1.399085 0.000000 30 C 2.416240 2.791038 2.407620 1.386822 0.000000 31 C 3.721514 2.455441 1.437930 2.455368 3.722403 32 H 11.916784 13.236201 13.615489 12.740438 11.365213 33 H 11.055546 12.178585 12.163209 11.022150 9.773066 34 H 6.941760 8.219571 8.666516 7.954252 6.625390 35 H 8.135432 8.989582 8.858844 7.847376 6.857369 36 H 6.267324 7.332777 7.316688 6.232361 4.941485 37 H 2.910253 4.244262 5.281098 5.311248 4.313463 38 H 1.084495 2.133155 3.385708 3.875225 3.404217 39 H 2.148910 1.084043 2.156982 3.409141 3.875055 40 H 3.875006 3.409293 2.155790 1.084210 2.150251 41 H 3.394713 3.874384 3.393437 2.147254 1.083406 42 H 8.605522 9.721844 9.747613 8.664529 7.396062 43 H 8.508979 9.726854 9.981838 9.079457 7.763976 31 32 33 34 35 31 C 0.000000 32 H 15.027960 0.000000 33 H 13.453793 4.168972 0.000000 34 H 10.062546 5.526635 6.134889 0.000000 35 H 9.983565 7.854911 7.027758 4.185929 0.000000 36 H 8.636129 6.862071 4.859893 3.969892 5.129289 37 H 6.623109 9.748283 9.770825 4.951639 7.494989 38 H 4.586493 11.772562 11.266337 6.835554 8.510306 39 H 2.674233 14.050609 13.156867 9.003155 9.910079 40 H 2.674155 13.213797 11.206315 8.569805 8.006818 41 H 4.599755 10.735754 8.891991 6.225670 6.167784 42 H 11.056524 5.194025 2.568032 4.799954 6.248090 43 H 11.344533 4.810309 3.512087 4.755561 7.299540 36 37 38 39 40 36 H 0.000000 37 H 5.560668 0.000000 38 H 6.615849 2.247825 0.000000 39 H 8.331338 4.695707 2.459791 0.000000 40 H 6.555379 6.333398 4.959382 4.302208 0.000000 41 H 4.140248 4.788009 4.296585 4.958415 2.482294 42 H 2.485141 7.483155 8.832421 10.688054 8.933516 43 H 3.241967 6.970906 8.534356 10.593313 9.521973 41 42 43 41 H 0.000000 42 H 6.582238 0.000000 43 H 7.141060 1.780094 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277666 0.0637792 0.0618742 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3464341227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.002121 -0.001064 0.000698 Rot= 1.000000 0.000020 0.000006 -0.000063 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2951 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2233 2141. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387441 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009692 0.000025276 -0.000022239 2 9 -0.000035550 -0.000012299 -0.000001608 3 9 -0.000008051 0.000003420 0.000002154 4 8 -0.000012605 0.000085106 0.000051870 5 1 0.000018628 -0.000030384 -0.000065679 6 7 -0.000051802 -0.000045641 0.000028768 7 7 0.000007036 0.000027396 0.000011311 8 7 0.000032656 -0.000028450 0.000041314 9 7 -0.000015193 -0.000015939 0.000021243 10 7 0.000010484 -0.000021852 -0.000032037 11 6 0.000018612 0.000014700 -0.000068767 12 6 -0.000002872 0.000013827 0.000030648 13 6 -0.000055630 0.000023842 -0.000005508 14 6 0.000064481 -0.000099087 -0.000016357 15 6 -0.000056041 0.000085563 0.000023131 16 6 -0.000003226 -0.000050943 -0.000009210 17 6 0.000075310 0.000074458 0.000020993 18 6 -0.000015965 -0.000065280 -0.000019343 19 6 -0.000012348 0.000044993 0.000030162 20 6 0.000025098 -0.000031246 -0.000016660 21 6 -0.000027247 -0.000002831 0.000001518 22 6 0.000002088 -0.000053118 0.000009797 23 6 0.000005976 0.000015932 0.000015353 24 6 0.000016736 0.000026485 -0.000025071 25 6 0.000002724 0.000011002 0.000006773 26 6 0.000001895 0.000027623 0.000001733 27 6 0.000016519 0.000012334 -0.000027599 28 6 0.000002532 -0.000008397 -0.000004685 29 6 -0.000014749 -0.000034618 0.000015738 30 6 0.000002062 -0.000032698 -0.000013787 31 6 -0.000016085 0.000030114 0.000058468 32 1 0.000000286 0.000001358 -0.000015250 33 1 0.000005641 0.000008254 -0.000012038 34 1 -0.000008699 0.000003635 -0.000001500 35 1 0.000002732 0.000016366 -0.000009372 36 1 -0.000001449 0.000015851 0.000001595 37 1 0.000001208 -0.000012327 -0.000008737 38 1 -0.000003360 -0.000012393 -0.000007588 39 1 -0.000003172 -0.000001642 0.000008632 40 1 0.000000298 0.000002181 0.000006065 41 1 0.000003614 -0.000001359 -0.000007228 42 1 0.000004133 0.000005962 0.000001108 43 1 0.000013604 -0.000015177 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099087 RMS 0.000029000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072264 RMS 0.000013825 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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= -6.07D-07 DEPred=-4.24D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.08D-02 DXMaxT set to 3.33D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00452 0.01046 0.01092 0.01130 Eigenvalues --- 0.01442 0.01525 0.01595 0.01711 0.01783 Eigenvalues --- 0.01789 0.01817 0.01886 0.01921 0.02037 Eigenvalues --- 0.02091 0.02106 0.02118 0.02149 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02323 0.02366 0.02390 0.02488 0.02504 Eigenvalues --- 0.02521 0.02550 0.02648 0.02920 0.03324 Eigenvalues --- 0.03506 0.04677 0.05726 0.05818 0.06768 Eigenvalues --- 0.08249 0.08999 0.09178 0.11336 0.12748 Eigenvalues --- 0.13102 0.15543 0.15809 0.15982 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16175 Eigenvalues --- 0.16255 0.17765 0.17993 0.20482 0.21004 Eigenvalues --- 0.22009 0.22403 0.22961 0.23141 0.23344 Eigenvalues --- 0.23872 0.24023 0.24306 0.24573 0.24685 Eigenvalues --- 0.24998 0.25066 0.25622 0.25932 0.26378 Eigenvalues --- 0.29163 0.30193 0.30291 0.31382 0.33083 Eigenvalues --- 0.33375 0.33757 0.34333 0.34531 0.34968 Eigenvalues --- 0.35046 0.35138 0.35235 0.35290 0.35402 Eigenvalues --- 0.35437 0.35496 0.35561 0.35623 0.35701 Eigenvalues --- 0.35927 0.35958 0.37062 0.39859 0.41885 Eigenvalues --- 0.42496 0.43324 0.45540 0.45858 0.46473 Eigenvalues --- 0.47266 0.47727 0.48330 0.48530 0.49623 Eigenvalues --- 0.50361 0.51571 0.52043 0.53370 0.54785 Eigenvalues --- 0.55114 0.56145 0.58292 0.58698 0.60831 Eigenvalues --- 0.64002 0.67476 1.30589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.72249054D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52922 -0.10581 -0.51880 -0.11341 0.14974 RFO-DIIS coefs: 0.12924 -0.09098 0.01609 0.00469 0.00000 Iteration 1 RMS(Cart)= 0.00127096 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29535 -0.00004 -0.00007 -0.00001 -0.00008 3.29527 R2 3.23908 0.00001 -0.00003 0.00004 0.00001 3.23909 R3 2.53558 0.00004 0.00025 -0.00011 0.00013 2.53572 R4 2.54978 -0.00001 -0.00016 0.00011 -0.00005 2.54973 R5 1.84784 0.00007 -0.00013 0.00015 0.00002 1.84786 R6 2.60655 -0.00005 -0.00012 0.00000 -0.00011 2.60644 R7 2.56123 -0.00005 0.00006 -0.00010 -0.00004 2.56119 R8 2.49872 0.00002 0.00016 -0.00007 0.00008 2.49881 R9 2.55180 0.00001 -0.00018 0.00012 -0.00005 2.55175 R10 2.49594 0.00003 0.00000 0.00004 0.00004 2.49598 R11 2.53397 -0.00001 -0.00015 0.00010 -0.00005 2.53392 R12 2.74952 -0.00002 0.00005 -0.00005 -0.00000 2.74952 R13 2.45757 -0.00000 0.00004 -0.00002 0.00001 2.45758 R14 2.60383 -0.00004 -0.00008 -0.00001 -0.00008 2.60375 R15 2.18840 -0.00004 -0.00000 -0.00001 -0.00001 2.18839 R16 2.04155 0.00001 -0.00000 0.00001 0.00001 2.04156 R17 2.04161 0.00001 0.00001 -0.00001 -0.00000 2.04160 R18 2.86580 -0.00003 -0.00016 0.00005 -0.00011 2.86569 R19 2.05420 0.00001 -0.00003 0.00001 -0.00002 2.05419 R20 2.06601 0.00002 0.00007 -0.00003 0.00004 2.06605 R21 2.94901 0.00004 0.00060 0.00003 0.00062 2.94963 R22 2.77750 0.00001 -0.00004 -0.00002 -0.00006 2.77744 R23 2.79975 0.00000 -0.00014 -0.00002 -0.00016 2.79959 R24 2.78142 -0.00000 -0.00001 -0.00007 -0.00007 2.78135 R25 2.98081 0.00001 -0.00024 0.00010 -0.00014 2.98067 R26 2.54470 -0.00000 -0.00004 0.00006 0.00003 2.54473 R27 2.04657 -0.00000 0.00001 -0.00002 -0.00001 2.04656 R28 2.74599 -0.00004 -0.00019 -0.00004 -0.00023 2.74576 R29 2.54365 -0.00000 0.00013 0.00002 0.00015 2.54380 R30 2.05712 0.00000 -0.00003 0.00003 0.00001 2.05712 R31 2.51847 0.00002 0.00012 0.00001 0.00012 2.51859 R32 2.79264 -0.00001 -0.00002 0.00001 -0.00001 2.79263 R33 2.05124 0.00001 0.00004 -0.00001 0.00003 2.05127 R34 2.58548 0.00000 -0.00001 0.00003 0.00002 2.58549 R35 2.04118 0.00000 -0.00000 -0.00000 -0.00000 2.04117 R36 2.78759 0.00000 0.00001 0.00001 0.00002 2.78761 R37 2.64824 -0.00001 -0.00003 0.00002 -0.00001 2.64823 R38 2.64710 -0.00003 -0.00017 0.00010 -0.00007 2.64703 R39 2.61858 -0.00000 0.00010 -0.00008 0.00002 2.61861 R40 2.04940 0.00001 0.00000 0.00001 0.00001 2.04941 R41 2.64605 -0.00001 -0.00010 0.00006 -0.00004 2.64601 R42 2.04854 0.00001 -0.00002 0.00002 0.00000 2.04855 R43 2.64389 -0.00002 -0.00006 0.00002 -0.00004 2.64385 R44 2.71729 0.00003 0.00013 -0.00006 0.00007 2.71736 R45 2.62071 0.00002 0.00014 -0.00008 0.00006 2.62078 R46 2.04886 0.00001 -0.00004 0.00003 -0.00001 2.04885 R47 2.04734 0.00001 0.00003 -0.00002 0.00001 2.04735 A1 1.55371 -0.00002 -0.00007 -0.00001 -0.00007 1.55364 A2 1.86999 0.00002 0.00011 0.00006 0.00017 1.87016 A3 1.79465 0.00004 -0.00030 0.00026 -0.00005 1.79460 A4 1.79493 0.00003 -0.00017 0.00019 0.00002 1.79496 A5 1.91226 -0.00002 0.00013 -0.00015 -0.00002 1.91224 A6 2.09760 0.00002 0.00006 -0.00003 0.00003 2.09763 A7 2.27331 0.00000 -0.00019 0.00018 -0.00002 2.27330 A8 1.94934 0.00000 -0.00002 -0.00002 -0.00004 1.94931 A9 1.99867 -0.00004 0.00024 -0.00024 0.00000 1.99868 A10 2.15962 0.00001 -0.00021 0.00014 -0.00007 2.15955 A11 2.12489 0.00003 -0.00003 0.00009 0.00006 2.12495 A12 1.92424 -0.00001 0.00010 -0.00006 0.00004 1.92428 A13 2.21708 -0.00001 -0.00009 -0.00000 -0.00009 2.21699 A14 2.14185 0.00002 -0.00001 0.00006 0.00005 2.14191 A15 1.92414 -0.00001 0.00018 -0.00020 -0.00001 1.92413 A16 1.88808 0.00001 -0.00008 0.00013 0.00005 1.88813 A17 1.90431 -0.00000 -0.00011 0.00004 -0.00006 1.90425 A18 1.96307 -0.00000 0.00002 0.00005 0.00007 1.96314 A19 1.87326 0.00001 0.00004 -0.00007 -0.00002 1.87323 A20 1.91042 -0.00000 -0.00006 0.00004 -0.00003 1.91039 A21 1.97953 -0.00000 0.00004 -0.00006 -0.00002 1.97951 A22 2.00585 0.00000 -0.00004 -0.00006 -0.00010 2.00575 A23 2.00195 0.00001 -0.00015 0.00015 -0.00001 2.00194 A24 2.11736 -0.00000 0.00007 -0.00000 0.00007 2.11742 A25 2.10832 0.00000 0.00020 -0.00001 0.00019 2.10851 A26 2.03222 -0.00001 -0.00027 -0.00004 -0.00031 2.03190 A27 2.14751 0.00000 -0.00031 0.00002 -0.00029 2.14722 A28 1.94736 0.00001 0.00010 0.00005 0.00015 1.94751 A29 2.07651 0.00000 0.00037 -0.00006 0.00031 2.07683 A30 2.10635 -0.00000 0.00009 0.00001 0.00010 2.10645 A31 2.10028 -0.00003 0.00001 -0.00006 -0.00005 2.10024 A32 2.08527 0.00002 0.00007 0.00004 0.00011 2.08538 A33 2.09754 0.00000 -0.00008 0.00001 -0.00006 2.09748 A34 2.10982 -0.00002 -0.00028 0.00008 -0.00020 2.10962 A35 2.07439 -0.00001 0.00012 -0.00010 0.00002 2.07441 A36 2.08147 0.00003 0.00013 0.00000 0.00013 2.08161 A37 2.01736 0.00001 0.00012 0.00009 0.00022 2.01758 A38 2.06525 0.00001 0.00011 -0.00008 0.00003 2.06528 A39 2.18107 -0.00002 -0.00026 0.00003 -0.00023 2.18084 A40 2.15360 -0.00002 -0.00022 -0.00010 -0.00032 2.15328 A41 2.06070 0.00000 -0.00011 -0.00003 -0.00014 2.06056 A42 2.12914 -0.00001 -0.00009 -0.00001 -0.00011 2.12903 A43 2.08480 0.00001 0.00027 0.00004 0.00031 2.08512 A44 2.18400 -0.00001 0.00006 -0.00006 -0.00000 2.18400 A45 2.03202 0.00000 -0.00020 0.00007 -0.00013 2.03190 A46 2.12860 0.00000 0.00009 0.00002 0.00011 2.12871 A47 1.93526 -0.00001 -0.00028 0.00005 -0.00023 1.93504 A48 1.94942 0.00000 0.00007 -0.00004 0.00003 1.94945 A49 1.99286 0.00002 0.00006 0.00003 0.00009 1.99295 A50 2.19243 0.00000 0.00001 -0.00002 -0.00001 2.19241 A51 2.09783 -0.00002 -0.00006 -0.00001 -0.00007 2.09775 A52 1.93198 0.00000 0.00008 -0.00003 0.00006 1.93204 A53 2.10087 -0.00001 -0.00023 0.00007 -0.00016 2.10071 A54 2.25032 0.00001 0.00015 -0.00004 0.00011 2.25043 A55 1.99682 -0.00001 -0.00005 0.00002 -0.00003 1.99678 A56 2.07865 -0.00001 -0.00002 -0.00000 -0.00002 2.07863 A57 2.20770 0.00001 0.00007 -0.00001 0.00005 2.20775 A58 2.11620 0.00001 0.00005 -0.00002 0.00003 2.11623 A59 2.08750 -0.00000 -0.00000 0.00001 0.00000 2.08751 A60 2.07948 -0.00001 -0.00005 0.00001 -0.00003 2.07945 A61 2.10642 0.00001 0.00002 0.00000 0.00002 2.10644 A62 2.10095 -0.00001 0.00004 -0.00003 0.00001 2.10096 A63 2.07578 0.00000 -0.00006 0.00003 -0.00003 2.07575 A64 2.08697 0.00001 -0.00000 0.00001 0.00001 2.08699 A65 2.10224 0.00000 -0.00005 0.00004 -0.00001 2.10223 A66 2.09397 -0.00001 0.00005 -0.00005 -0.00000 2.09396 A67 2.10028 -0.00002 0.00001 -0.00003 -0.00003 2.10026 A68 2.09081 0.00001 0.00003 0.00001 0.00003 2.09084 A69 2.09209 0.00001 -0.00003 0.00003 -0.00000 2.09209 A70 2.08716 0.00001 -0.00004 0.00005 0.00001 2.08717 A71 2.09347 -0.00001 0.00007 -0.00006 0.00001 2.09348 A72 2.10255 -0.00000 -0.00002 0.00000 -0.00002 2.10253 A73 2.10603 -0.00000 0.00007 -0.00005 0.00002 2.10604 A74 2.07847 -0.00000 0.00004 -0.00002 0.00001 2.07848 A75 2.09869 0.00001 -0.00010 0.00007 -0.00003 2.09866 A76 3.14177 -0.00001 0.00045 -0.00035 0.00011 3.14188 A77 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14150 D1 0.00860 -0.00000 -0.00010 0.00003 -0.00008 0.00852 D2 3.13717 0.00000 0.00003 0.00001 0.00004 3.13721 D3 -0.00974 0.00000 0.00011 -0.00002 0.00010 -0.00964 D4 3.12781 0.00000 0.00015 0.00001 0.00016 3.12798 D5 -0.90065 0.00001 0.00053 0.00008 0.00062 -0.90003 D6 1.64193 0.00001 0.00066 -0.00010 0.00057 1.64250 D7 2.86173 0.00000 0.00034 -0.00002 0.00032 2.86204 D8 -0.00674 0.00001 0.00002 0.00005 0.00007 -0.00667 D9 3.13456 0.00000 -0.00004 0.00008 0.00004 3.13460 D10 0.00541 -0.00001 0.00009 -0.00015 -0.00006 0.00535 D11 -3.13143 0.00000 -0.00005 0.00001 -0.00003 -3.13147 D12 -0.00147 0.00000 0.00018 -0.00017 0.00001 -0.00146 D13 3.13497 -0.00001 -0.00043 -0.00010 -0.00053 3.13444 D14 0.00519 -0.00001 -0.00012 0.00007 -0.00005 0.00513 D15 -3.13613 -0.00000 -0.00006 0.00004 -0.00002 -3.13615 D16 -0.00265 0.00000 -0.00018 0.00021 0.00003 -0.00262 D17 3.13443 -0.00000 -0.00004 0.00005 0.00001 3.13444 D18 -3.13841 0.00001 0.00051 0.00014 0.00065 -3.13777 D19 -0.00133 0.00001 0.00064 -0.00002 0.00062 -0.00071 D20 -0.82494 -0.00000 -0.00060 0.00002 -0.00059 -0.82553 D21 -2.97808 0.00000 -0.00069 -0.00001 -0.00070 -2.97878 D22 1.22812 0.00000 -0.00051 -0.00015 -0.00066 1.22746 D23 2.31029 -0.00001 -0.00135 0.00010 -0.00125 2.30904 D24 0.15715 -0.00001 -0.00144 0.00007 -0.00137 0.15579 D25 -1.91983 -0.00001 -0.00126 -0.00007 -0.00133 -1.92116 D26 -0.00488 0.00000 0.00006 -0.00003 0.00003 -0.00484 D27 -3.13422 -0.00000 -0.00006 -0.00002 -0.00008 -3.13429 D28 -0.00296 0.00000 0.00003 0.00002 0.00004 -0.00292 D29 -3.13767 -0.00000 0.00000 -0.00003 -0.00003 -3.13769 D30 1.20874 -0.00001 0.00039 -0.00034 0.00005 1.20879 D31 -1.29123 -0.00001 0.00029 -0.00012 0.00017 -1.29106 D32 -2.59548 0.00000 0.00046 -0.00017 0.00029 -2.59519 D33 -2.96561 -0.00001 0.00043 -0.00028 0.00015 -2.96546 D34 0.81760 -0.00001 0.00033 -0.00006 0.00027 0.81787 D35 -0.48665 0.00000 0.00050 -0.00011 0.00039 -0.48626 D36 -0.86340 -0.00000 0.00039 -0.00024 0.00015 -0.86326 D37 2.91981 -0.00000 0.00029 -0.00002 0.00027 2.92008 D38 1.61556 0.00001 0.00046 -0.00007 0.00039 1.61595 D39 -0.03984 -0.00000 -0.00083 0.00027 -0.00056 -0.04040 D40 -2.56052 -0.00000 -0.00001 0.00021 0.00020 -2.56033 D41 2.45122 -0.00000 -0.00071 0.00005 -0.00066 2.45056 D42 -0.06946 -0.00000 0.00012 -0.00002 0.00010 -0.06936 D43 0.07387 0.00002 0.00032 0.00015 0.00047 0.07434 D44 2.66918 0.00001 0.00018 0.00009 0.00027 2.66945 D45 -2.39722 0.00001 0.00018 0.00005 0.00023 -2.39698 D46 0.19809 -0.00000 0.00004 -0.00001 0.00003 0.19812 D47 -2.87109 0.00000 0.00158 0.00003 0.00161 -2.86948 D48 0.28540 0.00000 0.00123 0.00023 0.00146 0.28685 D49 -0.28153 -0.00000 0.00072 0.00008 0.00080 -0.28073 D50 2.87495 -0.00000 0.00037 0.00028 0.00065 2.87561 D51 2.29819 0.00001 0.00166 0.00010 0.00176 2.29995 D52 -0.82851 0.00001 0.00132 0.00030 0.00161 -0.82690 D53 0.06315 -0.00000 -0.00222 0.00005 -0.00217 0.06098 D54 3.06749 -0.00000 -0.00173 0.00007 -0.00166 3.06583 D55 -2.48384 0.00000 -0.00132 0.00002 -0.00130 -2.48514 D56 0.52051 0.00000 -0.00083 0.00003 -0.00080 0.51971 D57 1.23053 -0.00001 -0.00239 0.00003 -0.00236 1.22817 D58 -2.04831 -0.00001 -0.00190 0.00004 -0.00186 -2.05017 D59 -0.20613 -0.00001 -0.00076 0.00004 -0.00072 -0.20685 D60 -2.55841 -0.00000 -0.00063 0.00002 -0.00060 -2.55902 D61 2.32151 0.00001 0.00028 0.00007 0.00036 2.32187 D62 -0.03078 0.00001 0.00042 0.00005 0.00047 -0.03031 D63 3.13384 0.00000 -0.00008 0.00006 -0.00001 3.13383 D64 -0.20999 0.00000 -0.00022 -0.00004 -0.00026 -0.21025 D65 -0.02275 0.00000 0.00027 -0.00013 0.00014 -0.02260 D66 2.91661 0.00000 0.00013 -0.00024 -0.00011 2.91650 D67 -2.83310 -0.00001 -0.00037 -0.00016 -0.00053 -2.83363 D68 0.50878 -0.00000 -0.00020 -0.00036 -0.00056 0.50823 D69 0.50661 -0.00000 -0.00018 -0.00008 -0.00026 0.50634 D70 -2.43470 -0.00000 -0.00000 -0.00028 -0.00028 -2.43498 D71 -0.27100 0.00001 0.00006 0.00019 0.00026 -0.27074 D72 2.65524 0.00002 -0.00007 0.00039 0.00032 2.65556 D73 2.74683 -0.00001 0.00100 -0.00016 0.00084 2.74767 D74 -0.25194 -0.00001 0.00049 -0.00017 0.00032 -0.25162 D75 -0.11557 -0.00001 -0.00007 -0.00021 -0.00028 -0.11586 D76 3.01227 -0.00001 0.00006 -0.00022 -0.00016 3.01211 D77 1.20373 0.00000 0.00040 -0.00024 0.00016 1.20389 D78 -1.95161 0.00000 0.00054 -0.00025 0.00029 -1.95132 D79 -2.73276 -0.00000 0.00013 -0.00018 -0.00005 -2.73282 D80 0.39508 -0.00000 0.00027 -0.00019 0.00007 0.39515 D81 0.00938 -0.00000 -0.00010 0.00000 -0.00010 0.00928 D82 -3.13970 -0.00000 -0.00008 0.00006 -0.00002 -3.13972 D83 -3.12773 -0.00000 -0.00014 -0.00003 -0.00017 -3.12791 D84 0.00638 -0.00000 -0.00012 0.00002 -0.00010 0.00628 D85 -3.02273 -0.00001 -0.00086 -0.00026 -0.00112 -3.02385 D86 0.11979 -0.00001 -0.00084 -0.00032 -0.00116 0.11863 D87 0.12666 -0.00001 -0.00089 -0.00032 -0.00120 0.12546 D88 -3.01400 -0.00001 -0.00086 -0.00038 -0.00124 -3.01524 D89 -3.13366 -0.00000 -0.00002 -0.00008 -0.00010 -3.13376 D90 0.01629 -0.00000 -0.00006 -0.00009 -0.00016 0.01613 D91 0.00701 -0.00000 -0.00005 -0.00002 -0.00006 0.00695 D92 -3.12622 -0.00000 -0.00009 -0.00003 -0.00012 -3.12634 D93 3.13519 0.00000 0.00002 0.00007 0.00008 3.13527 D94 -0.00507 0.00000 0.00003 0.00004 0.00007 -0.00500 D95 -0.00550 0.00000 0.00004 0.00001 0.00005 -0.00545 D96 3.13743 0.00000 0.00005 -0.00002 0.00003 3.13746 D97 -0.00362 0.00000 0.00002 0.00001 0.00003 -0.00359 D98 -3.14109 0.00000 -0.00001 0.00001 0.00001 -3.14109 D99 3.12973 0.00000 0.00006 0.00003 0.00009 3.12982 D100 -0.00774 0.00000 0.00003 0.00003 0.00006 -0.00768 D101 -0.00135 0.00000 0.00001 0.00000 0.00002 -0.00133 D102 -3.14070 -0.00000 -0.00002 0.00002 -0.00000 -3.14070 D103 3.13614 0.00000 0.00004 0.00000 0.00004 3.13619 D104 -0.00321 0.00000 0.00001 0.00001 0.00002 -0.00318 D105 0.00284 -0.00000 -0.00002 -0.00001 -0.00003 0.00281 D106 -3.14007 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D107 -3.14100 -0.00000 0.00001 -0.00002 -0.00001 -3.14101 D108 -0.00072 0.00000 0.00003 -0.00002 0.00001 -0.00071 D109 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D110 3.14087 0.00000 -0.00002 0.00003 0.00002 3.14089 D111 -3.13964 -0.00000 -0.00002 -0.00000 -0.00002 -3.13966 D112 0.00060 0.00000 -0.00003 0.00003 -0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009271 0.000006 NO RMS Displacement 0.001271 0.000004 NO Predicted change in Energy=-1.733923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631076 5.305413 7.291934 2 9 0 -1.108720 7.936631 3.835215 3 9 0 3.898193 9.617471 3.887913 4 8 0 3.107275 5.623582 4.902261 5 1 0 3.248024 5.387548 3.963824 6 7 0 5.263398 7.453132 0.953490 7 7 0 4.344006 6.052960 2.457252 8 7 0 4.951399 7.083205 3.084189 9 7 0 2.052462 7.542070 8.479446 10 7 0 -0.387055 9.409243 15.449888 11 6 0 4.554601 6.320567 1.181089 12 6 0 5.491133 7.907150 2.174355 13 6 0 4.938152 7.165937 4.536758 14 6 0 3.536728 6.924353 5.063343 15 6 0 2.420783 8.007102 4.926721 16 6 0 1.063665 7.516361 4.591787 17 6 0 0.121258 8.370847 4.150104 18 6 0 0.354893 9.801228 4.253118 19 6 0 1.644085 10.185154 4.201868 20 6 0 2.666148 9.345687 4.366132 21 6 0 3.073207 7.575974 6.296522 22 6 0 2.290158 6.918261 7.363357 23 6 0 0.995501 5.527130 8.868278 24 6 0 1.318562 6.766262 9.350059 25 6 0 0.951729 7.318215 10.667943 26 6 0 0.329448 6.524515 11.640917 27 6 0 -0.018491 7.057460 12.871808 28 6 0 0.259230 8.402157 13.146115 29 6 0 0.885360 9.204472 12.186095 30 6 0 1.227472 8.660795 10.956973 31 6 0 -0.098782 8.959820 14.422275 32 1 0 4.183761 5.677042 0.396547 33 1 0 6.024537 8.806874 2.444866 34 1 0 0.830373 6.466339 4.717894 35 1 0 -0.474709 10.440072 4.550861 36 1 0 3.703097 8.367210 6.690812 37 1 0 0.424116 4.742357 9.341943 38 1 0 0.119488 5.478988 11.443618 39 1 0 -0.499304 6.439798 13.621784 40 1 0 1.098714 10.244550 12.405691 41 1 0 1.712082 9.272563 10.205524 42 1 0 5.328373 8.138806 4.824655 43 1 0 5.579572 6.380699 4.945776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136019 0.000000 3 F 5.943149 5.281778 0.000000 4 O 2.826824 4.925788 4.195903 0.000000 5 H 3.701024 5.049314 4.280273 0.977848 0.000000 6 N 7.614613 7.010135 3.893455 4.856841 4.170190 7 N 5.594011 5.931207 3.866689 2.773434 1.978310 8 N 5.647141 6.165826 2.859672 2.972655 2.559394 9 N 2.567175 5.631841 5.366207 4.193982 5.144140 10 N 9.352352 11.729877 12.332314 11.738570 12.701083 11 C 6.849814 6.459818 4.315941 4.053104 3.212675 12 C 6.917997 6.805687 2.898092 4.282397 3.818656 13 C 4.689275 6.136024 2.740900 2.421686 2.519416 14 C 3.349492 4.910518 2.960604 1.379268 1.911560 15 C 3.676546 3.695097 2.419742 2.480531 2.910938 16 C 3.535681 2.338436 3.597868 2.802739 3.114098 17 C 4.641932 1.341844 3.985982 4.126682 4.325672 18 C 5.574532 2.406975 3.566807 5.044771 5.285307 19 C 5.775860 3.573265 2.345599 4.841427 5.064219 20 C 5.094654 4.064104 1.349257 3.786303 4.020858 21 C 2.868106 4.865863 3.263389 2.399367 3.203319 22 C 1.743780 5.003722 4.685106 2.898425 3.849339 23 C 1.714053 5.963654 7.068277 4.494240 5.398797 24 C 2.543153 6.137994 6.679740 4.928298 5.885168 25 C 3.988774 7.163383 7.741900 6.384454 7.344770 26 C 4.700436 8.061723 9.078071 7.344215 8.291474 27 C 6.076655 9.144483 10.129384 8.679868 9.633842 28 C 6.763374 9.422360 10.021644 9.153851 10.116088 29 C 6.301712 8.678766 8.837848 8.415101 9.367862 30 C 4.985378 7.530050 7.617059 7.029784 7.981285 31 C 8.196882 10.684229 11.286323 10.584893 11.547357 32 H 7.362110 6.703769 5.272397 4.632832 3.699308 33 H 7.420027 7.319409 2.694586 4.968154 4.659190 34 H 2.935056 2.588622 4.475491 2.434854 2.752716 35 H 6.189712 2.679802 4.498716 6.012709 6.303282 36 H 3.745560 5.611900 3.075298 3.328876 4.064720 37 H 2.444651 6.548055 8.098295 5.261813 6.108591 38 H 4.421709 8.089271 9.407143 7.192854 8.108232 39 H 6.774390 9.919115 11.143779 9.471204 10.412775 40 H 7.129446 9.146164 8.987927 9.038204 9.973722 41 H 4.922789 7.093834 6.694045 6.586822 7.510744 42 H 5.271203 6.515829 2.260387 3.356433 3.555039 43 H 4.717130 6.956114 3.797737 2.585995 2.717848 6 7 8 9 10 6 N 0.000000 7 N 2.251014 0.000000 8 N 2.184964 1.350326 0.000000 9 N 8.182789 6.613278 6.141921 0.000000 10 N 15.681184 14.228709 13.668213 7.617391 0.000000 11 C 1.355323 1.320816 2.088266 7.811452 15.412933 12 C 1.322311 2.198625 1.340893 7.191099 14.596203 13 C 3.609442 2.432297 1.454983 4.900354 12.348549 14 C 4.489085 2.864041 2.437946 3.775497 11.377657 15 C 4.916696 3.689950 3.263820 3.601912 10.981212 16 C 5.556884 4.178328 4.192249 4.011517 11.116921 17 C 6.123899 5.105874 5.111209 4.812444 11.358775 18 C 6.363530 5.760874 5.466435 5.084032 11.228170 19 C 5.578112 5.235292 4.670077 5.044833 11.456244 20 C 4.687600 4.159457 3.461874 4.533100 11.496770 21 C 5.775814 4.321400 3.753600 2.410026 9.955822 22 C 7.086087 5.388589 5.041893 1.300497 8.874934 23 C 9.196102 7.251913 7.178174 2.308320 7.765297 24 C 9.302467 7.561276 7.249764 1.377844 6.863118 25 C 10.629171 8.973508 8.577057 2.459927 5.388111 26 C 11.807933 10.033879 9.741261 3.741536 4.831489 27 C 13.042285 11.335933 10.977156 4.880219 3.509019 28 C 13.213722 11.681435 11.180270 5.072793 2.596011 29 C 12.182193 10.795585 10.192014 4.226696 3.509033 30 C 10.854345 9.421191 8.850827 2.840826 4.832511 31 C 14.575022 13.090072 12.553016 6.477275 1.158046 32 H 2.151813 2.100833 3.128895 8.564696 16.168635 33 H 2.153172 3.226202 2.128707 7.334389 14.512132 34 H 5.898831 4.198452 4.475754 4.098777 11.194575 35 H 7.401943 6.844704 6.546933 5.497162 10.948017 36 H 6.015559 4.867191 4.026743 2.569954 9.722993 37 H 10.056495 8.030079 8.070647 3.351687 7.729477 38 H 11.849044 9.946395 9.787795 4.096220 5.635041 39 H 13.954256 12.175962 11.881289 5.845524 3.488863 40 H 12.501580 11.272656 10.570131 4.860908 3.488895 41 H 10.075827 8.793667 8.124030 2.467753 5.650524 42 H 3.931957 3.305196 2.070175 4.944207 12.131599 43 H 4.145893 2.797639 2.086534 5.126023 12.454280 11 12 13 14 15 11 C 0.000000 12 C 2.093064 0.000000 13 C 3.481706 2.536953 0.000000 14 C 4.058635 3.623788 1.516458 0.000000 15 C 4.628967 4.124628 2.682681 1.560879 0.000000 16 C 5.024880 5.059562 3.890691 2.586286 1.481478 17 C 5.716050 5.740571 4.980339 3.819919 2.454233 18 C 6.260184 5.855744 5.294476 4.365426 2.817895 19 C 5.703616 4.909164 4.480926 3.867436 2.423342 20 C 4.781433 3.854064 3.153161 2.665871 1.471827 21 C 5.471584 4.790439 2.596714 1.469760 1.577303 22 C 6.611004 6.176559 3.881092 2.616111 2.672046 23 C 8.508208 8.407366 6.082126 4.784098 4.870068 24 C 8.797878 8.378705 6.035647 4.829201 4.724457 25 C 10.196881 9.648526 7.314792 6.184568 5.966097 26 C 11.282797 10.870624 8.492388 7.328779 7.186945 27 C 12.574939 12.062894 9.698100 8.580759 8.365183 28 C 12.881967 12.165416 9.876314 8.846305 8.508045 29 C 11.953677 11.096447 8.893431 7.934878 7.515966 30 C 10.588407 9.791892 7.564582 6.563746 6.181848 31 C 14.281059 13.504326 11.238869 10.244495 9.870230 32 H 1.080348 3.137388 4.463996 4.873748 5.390709 33 H 3.152708 1.080370 2.872093 4.073021 4.448177 34 H 5.138104 5.501655 4.170863 2.766490 2.224177 35 H 7.322544 6.903242 6.326075 5.358595 3.800591 36 H 5.938927 4.879253 2.758327 2.181324 2.210436 37 H 9.281766 9.330856 7.024248 5.723274 5.842895 38 H 11.211512 10.984980 8.588949 7.380686 7.359163 39 H 13.428591 13.003156 10.612771 9.474770 9.305239 40 H 12.382749 11.377039 9.281123 8.418889 7.917641 41 H 9.911338 8.980270 6.854218 5.940155 5.474432 42 H 4.144911 2.665379 1.087028 2.177581 2.912360 43 H 3.902185 3.165225 1.093305 2.117214 3.552956 16 17 18 19 20 16 C 0.000000 17 C 1.346611 0.000000 18 C 2.416128 1.452992 0.000000 19 C 2.758873 2.369259 1.346120 0.000000 20 C 2.442398 2.733760 2.358429 1.332780 0.000000 21 C 2.635893 3.735363 4.064048 3.638377 2.650280 22 C 3.089273 4.139943 4.661581 4.591842 3.875193 23 C 4.716997 5.577830 6.322815 6.625197 6.135288 24 C 4.823771 5.572052 6.009865 6.188591 5.771390 25 C 6.080416 6.654317 6.904458 7.106956 6.838325 26 C 7.156330 7.717808 8.081897 8.394522 8.145039 27 C 8.363037 8.821147 9.052596 9.365602 9.208137 28 C 8.637608 8.997124 9.002886 9.224775 9.152683 29 C 7.781711 8.115167 7.973057 8.079931 8.021407 30 C 6.469324 6.902263 6.855921 6.937484 6.780711 31 C 10.003667 10.291395 10.213988 10.440104 10.436462 32 H 5.542394 6.152211 6.822190 6.422888 5.614242 33 H 5.557423 6.160086 6.033521 4.916815 3.906451 34 H 1.082993 2.110067 3.400527 3.841614 3.432849 35 H 3.303991 2.190314 1.088583 2.162422 3.331184 36 H 3.477996 4.391444 4.382834 3.706656 2.727053 37 H 5.537878 6.341360 7.175870 7.585033 7.139751 38 H 7.210406 7.845904 8.392882 8.770140 8.457402 39 H 9.227280 9.686422 9.990033 10.361304 10.204478 40 H 8.276553 8.521789 8.198429 8.222145 8.240103 41 H 5.917662 6.325497 6.128016 6.073000 5.917270 42 H 4.316178 5.255749 5.275017 4.260209 2.958757 43 H 4.669953 5.864041 6.283078 5.524069 4.197044 21 22 23 24 25 21 C 0.000000 22 C 1.477798 0.000000 23 C 3.889544 2.424081 0.000000 24 C 3.613654 2.216774 1.368185 0.000000 25 C 4.865842 3.587707 2.539427 1.475139 0.000000 26 C 6.098880 4.721964 3.020915 2.506954 1.401382 27 C 7.284355 5.974301 4.404355 3.778257 2.422054 28 C 7.451038 6.306101 5.206512 4.267128 2.792101 29 C 6.490435 5.518970 4.954077 3.765054 2.422222 30 C 5.128681 4.132772 3.773103 2.485905 1.400747 31 C 8.832010 7.726793 6.620249 5.705080 4.230066 32 H 6.296744 7.325489 9.053050 9.463675 10.892247 33 H 5.006069 6.457863 8.792505 8.601860 9.775913 34 H 2.958659 3.055107 4.258529 4.667465 6.011946 35 H 4.882428 5.287511 6.703626 6.304364 7.014229 36 H 1.085486 2.132643 4.487593 3.914158 4.948533 37 H 4.931698 3.483026 1.080142 2.212756 2.944774 38 H 6.293998 4.840646 2.720679 2.734565 2.162650 39 H 8.228802 6.868620 5.065888 4.653907 3.406214 40 H 6.952831 6.157018 5.897287 4.635052 3.406584 41 H 4.473406 3.735615 4.041037 2.677353 2.147427 42 H 2.751172 4.143125 6.476535 6.200140 7.346590 43 H 3.087890 4.117513 6.093301 6.140242 7.418831 26 27 28 29 30 26 C 0.000000 27 C 1.385707 0.000000 28 C 2.407508 1.400208 0.000000 29 C 2.790775 2.428334 1.399066 0.000000 30 C 2.416178 2.791003 2.407640 1.386855 0.000000 31 C 3.721565 2.455477 1.437965 2.455380 3.722457 32 H 11.916786 13.236186 13.615421 12.740316 11.365079 33 H 11.054888 12.177839 12.162208 11.020925 9.771854 34 H 6.941365 8.219264 8.666517 7.954522 6.625664 35 H 8.139235 8.993795 8.863981 7.853234 6.863055 36 H 6.267421 7.332828 7.316582 6.232077 4.941157 37 H 2.910384 4.244473 5.281388 5.311536 4.313682 38 H 1.084499 2.133152 3.385697 3.875186 3.404166 39 H 2.148916 1.084044 2.156962 3.409093 3.875022 40 H 3.874960 3.409246 2.155777 1.084207 2.150266 41 H 3.394672 3.874356 3.393444 2.147270 1.083413 42 H 8.605615 9.721879 9.747423 8.664110 7.395619 43 H 8.509371 9.727194 9.981878 9.079182 7.763639 31 32 33 34 35 31 C 0.000000 32 H 15.027903 0.000000 33 H 13.452761 4.168922 0.000000 34 H 10.062594 5.526504 6.133849 0.000000 35 H 9.988858 7.851505 7.024440 4.185893 0.000000 36 H 8.636029 6.861911 4.859059 3.969668 5.131298 37 H 6.623458 9.748265 9.770091 4.951664 7.498420 38 H 4.586527 11.772652 11.265966 6.834880 8.513256 39 H 2.674268 14.050615 13.156255 9.002666 9.913851 40 H 2.674163 13.213598 11.204851 8.570245 8.013254 41 H 4.599786 10.735594 8.890554 6.226265 6.174167 42 H 11.056328 5.194089 2.567948 4.800057 6.248724 43 H 11.344585 4.810292 3.512673 4.755435 7.299917 36 37 38 39 40 36 H 0.000000 37 H 5.560554 0.000000 38 H 6.616135 2.247769 0.000000 39 H 8.331474 4.695855 2.459769 0.000000 40 H 6.554926 6.333701 4.959340 4.302172 0.000000 41 H 4.139686 4.788256 4.296562 4.958389 2.482280 42 H 2.485203 7.482879 8.832768 10.688214 8.932876 43 H 3.242304 6.970593 8.535078 10.593835 9.521437 41 42 43 41 H 0.000000 42 H 6.581543 0.000000 43 H 7.140399 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277433 0.0637759 0.0618748 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3374376799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000815 -0.000336 0.000200 Rot= 1.000000 0.000004 0.000001 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2691 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2742 1296. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387462 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011825 0.000033788 -0.000000427 2 9 0.000001067 0.000010895 -0.000001748 3 9 0.000015523 0.000014932 -0.000013835 4 8 -0.000015713 0.000061882 0.000045232 5 1 0.000016034 -0.000017476 -0.000059996 6 7 -0.000027753 -0.000039645 0.000081348 7 7 -0.000015403 -0.000004713 -0.000004175 8 7 0.000031923 -0.000004776 0.000039885 9 7 -0.000002055 -0.000017400 -0.000003782 10 7 0.000005406 -0.000019943 -0.000018477 11 6 0.000005734 0.000007591 -0.000057782 12 6 0.000006434 0.000046282 -0.000025552 13 6 -0.000008024 0.000008667 -0.000009266 14 6 0.000009682 -0.000062813 0.000000560 15 6 -0.000023748 0.000041375 -0.000013448 16 6 0.000014204 -0.000033914 -0.000002092 17 6 0.000004597 0.000029605 0.000016502 18 6 0.000007381 -0.000036787 -0.000006475 19 6 -0.000004691 0.000026997 0.000025543 20 6 -0.000017532 -0.000026611 0.000001198 21 6 -0.000003689 0.000007851 -0.000002310 22 6 0.000009063 -0.000017407 -0.000006472 23 6 -0.000010548 -0.000002125 0.000016944 24 6 0.000001610 0.000003520 -0.000006940 25 6 0.000000928 -0.000014246 0.000003030 26 6 -0.000005928 0.000018946 0.000017167 27 6 0.000014500 -0.000012867 -0.000038340 28 6 -0.000003593 0.000007404 0.000018472 29 6 -0.000002711 -0.000035145 -0.000012762 30 6 0.000004327 0.000011194 0.000008367 31 6 -0.000004109 0.000021237 0.000022649 32 1 -0.000002092 -0.000002690 -0.000005660 33 1 0.000003898 0.000007712 -0.000006461 34 1 -0.000005676 0.000001620 0.000001456 35 1 -0.000006220 0.000008437 -0.000011822 36 1 -0.000003482 0.000006271 0.000006633 37 1 -0.000002080 -0.000006693 0.000001923 38 1 -0.000003741 -0.000009702 -0.000007985 39 1 -0.000003302 -0.000002263 0.000007300 40 1 0.000000398 0.000004271 0.000006333 41 1 0.000000990 -0.000004338 -0.000003535 42 1 0.000003151 -0.000000912 -0.000000815 43 1 0.000003415 -0.000008012 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081348 RMS 0.000020160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063336 RMS 0.000010826 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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= -2.05D-07 DEPred=-1.73D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.15D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00391 0.01017 0.01062 0.01149 Eigenvalues --- 0.01441 0.01478 0.01536 0.01694 0.01779 Eigenvalues --- 0.01788 0.01816 0.01857 0.01885 0.02037 Eigenvalues --- 0.02090 0.02104 0.02115 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02211 0.02213 Eigenvalues --- 0.02340 0.02373 0.02394 0.02490 0.02512 Eigenvalues --- 0.02523 0.02554 0.02611 0.02919 0.03363 Eigenvalues --- 0.03509 0.04669 0.05727 0.05831 0.06805 Eigenvalues --- 0.08337 0.08994 0.09180 0.11313 0.12723 Eigenvalues --- 0.12867 0.15725 0.15819 0.15983 0.15990 Eigenvalues --- 0.16000 0.16000 0.16007 0.16034 0.16063 Eigenvalues --- 0.16338 0.17819 0.17990 0.20436 0.20992 Eigenvalues --- 0.22014 0.22360 0.22968 0.23027 0.23442 Eigenvalues --- 0.23952 0.24097 0.24216 0.24582 0.24685 Eigenvalues --- 0.24998 0.25072 0.25884 0.25995 0.26534 Eigenvalues --- 0.29683 0.30065 0.30295 0.31571 0.33177 Eigenvalues --- 0.33368 0.34107 0.34434 0.34495 0.34951 Eigenvalues --- 0.35058 0.35122 0.35244 0.35287 0.35396 Eigenvalues --- 0.35439 0.35521 0.35595 0.35639 0.35701 Eigenvalues --- 0.35932 0.35966 0.37077 0.40029 0.41890 Eigenvalues --- 0.42496 0.43353 0.45667 0.46388 0.46464 Eigenvalues --- 0.46624 0.47715 0.47891 0.48627 0.49735 Eigenvalues --- 0.50464 0.51601 0.51743 0.53817 0.54424 Eigenvalues --- 0.55171 0.56516 0.57902 0.59406 0.61866 Eigenvalues --- 0.64181 0.67095 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.83373480D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99613 -1.14756 0.24404 -0.24509 0.15248 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00133961 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 -0.00002 -0.00010 -0.00001 -0.00011 3.29516 R2 3.23909 0.00001 0.00001 0.00002 0.00003 3.23912 R3 2.53572 -0.00000 0.00012 -0.00005 0.00007 2.53579 R4 2.54973 0.00002 -0.00005 0.00005 0.00000 2.54973 R5 1.84786 0.00006 0.00005 0.00005 0.00010 1.84796 R6 2.60644 -0.00004 -0.00012 -0.00003 -0.00015 2.60629 R7 2.56119 -0.00003 -0.00006 -0.00001 -0.00007 2.56112 R8 2.49881 -0.00002 0.00007 -0.00008 -0.00001 2.49880 R9 2.55175 0.00004 -0.00004 0.00005 0.00001 2.55175 R10 2.49598 0.00001 0.00005 -0.00002 0.00003 2.49601 R11 2.53392 0.00001 -0.00004 0.00005 0.00001 2.53393 R12 2.74952 -0.00002 -0.00000 -0.00003 -0.00003 2.74949 R13 2.45758 -0.00001 0.00002 -0.00001 0.00001 2.45759 R14 2.60375 0.00000 -0.00009 0.00005 -0.00004 2.60371 R15 2.18839 -0.00002 -0.00002 -0.00000 -0.00002 2.18837 R16 2.04156 0.00001 0.00001 -0.00000 0.00001 2.04157 R17 2.04160 0.00001 -0.00000 0.00001 0.00001 2.04161 R18 2.86569 -0.00000 -0.00010 0.00006 -0.00004 2.86565 R19 2.05419 -0.00000 -0.00000 -0.00001 -0.00002 2.05417 R20 2.06605 0.00001 0.00004 -0.00000 0.00004 2.06608 R21 2.94963 0.00002 0.00051 -0.00004 0.00047 2.95011 R22 2.77744 0.00001 -0.00004 0.00000 -0.00004 2.77740 R23 2.79959 0.00000 -0.00011 0.00002 -0.00010 2.79949 R24 2.78135 0.00000 -0.00009 0.00004 -0.00005 2.78130 R25 2.98067 0.00001 -0.00006 0.00001 -0.00005 2.98062 R26 2.54473 0.00001 0.00002 0.00001 0.00003 2.54476 R27 2.04656 0.00000 -0.00001 0.00000 -0.00000 2.04656 R28 2.74576 -0.00002 -0.00020 0.00002 -0.00018 2.74558 R29 2.54380 -0.00001 0.00012 -0.00004 0.00009 2.54388 R30 2.05712 0.00001 0.00001 0.00000 0.00001 2.05714 R31 2.51859 0.00001 0.00012 -0.00004 0.00008 2.51867 R32 2.79263 0.00000 -0.00002 0.00002 0.00001 2.79264 R33 2.05127 0.00000 0.00003 -0.00000 0.00002 2.05130 R34 2.58549 -0.00001 0.00002 -0.00002 0.00000 2.58550 R35 2.04117 0.00001 -0.00000 0.00001 0.00001 2.04118 R36 2.78761 -0.00000 0.00002 -0.00001 0.00001 2.78762 R37 2.64823 -0.00001 -0.00001 -0.00000 -0.00001 2.64822 R38 2.64703 0.00000 -0.00007 0.00002 -0.00004 2.64699 R39 2.61861 -0.00002 0.00001 -0.00002 -0.00001 2.61860 R40 2.04941 0.00001 0.00001 0.00001 0.00002 2.04942 R41 2.64601 0.00001 -0.00003 0.00002 -0.00001 2.64600 R42 2.04855 0.00001 0.00001 0.00001 0.00001 2.04856 R43 2.64385 -0.00001 -0.00003 0.00001 -0.00003 2.64382 R44 2.71736 0.00001 0.00006 -0.00002 0.00004 2.71740 R45 2.62078 -0.00001 0.00006 -0.00003 0.00003 2.62080 R46 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R47 2.04735 0.00000 0.00001 -0.00000 0.00001 2.04736 A1 1.55364 0.00002 -0.00007 0.00009 0.00002 1.55365 A2 1.87016 0.00000 0.00014 -0.00009 0.00005 1.87021 A3 1.79460 0.00006 -0.00002 0.00009 0.00007 1.79467 A4 1.79496 0.00001 0.00004 -0.00006 -0.00002 1.79494 A5 1.91224 -0.00000 -0.00003 0.00006 0.00003 1.91227 A6 2.09763 -0.00001 0.00006 -0.00011 -0.00005 2.09758 A7 2.27330 0.00002 -0.00003 0.00005 0.00001 2.27331 A8 1.94931 0.00001 -0.00003 0.00006 0.00002 1.94933 A9 1.99868 -0.00003 -0.00002 -0.00000 -0.00002 1.99866 A10 2.15955 0.00002 -0.00005 0.00005 -0.00000 2.15955 A11 2.12495 0.00002 0.00006 -0.00005 0.00002 2.12497 A12 1.92428 -0.00003 0.00003 -0.00009 -0.00006 1.92422 A13 2.21699 0.00001 -0.00010 0.00004 -0.00006 2.21693 A14 2.14191 0.00002 0.00007 0.00005 0.00012 2.14203 A15 1.92413 -0.00002 -0.00002 0.00000 -0.00001 1.92411 A16 1.88813 0.00001 0.00003 -0.00001 0.00002 1.88815 A17 1.90425 0.00000 -0.00004 -0.00002 -0.00006 1.90420 A18 1.96314 0.00001 0.00004 0.00002 0.00005 1.96320 A19 1.87323 0.00001 0.00001 -0.00001 0.00000 1.87324 A20 1.91039 -0.00000 -0.00002 0.00001 -0.00001 1.91038 A21 1.97951 -0.00000 0.00002 -0.00002 -0.00000 1.97951 A22 2.00575 -0.00001 -0.00007 -0.00006 -0.00013 2.00562 A23 2.00194 0.00001 0.00001 0.00003 0.00003 2.00198 A24 2.11742 0.00001 -0.00000 0.00011 0.00010 2.11753 A25 2.10851 -0.00000 0.00012 -0.00005 0.00007 2.10858 A26 2.03190 -0.00001 -0.00023 -0.00003 -0.00026 2.03164 A27 2.14722 0.00001 -0.00020 0.00011 -0.00009 2.14714 A28 1.94751 0.00000 0.00012 -0.00001 0.00010 1.94761 A29 2.07683 -0.00000 0.00022 -0.00005 0.00017 2.07700 A30 2.10645 -0.00000 0.00007 -0.00001 0.00006 2.10651 A31 2.10024 -0.00002 -0.00008 0.00001 -0.00007 2.10016 A32 2.08538 0.00001 0.00011 -0.00000 0.00011 2.08549 A33 2.09748 0.00000 -0.00003 -0.00001 -0.00004 2.09744 A34 2.10962 0.00000 -0.00017 0.00008 -0.00009 2.10953 A35 2.07441 -0.00002 -0.00002 -0.00002 -0.00004 2.07436 A36 2.08161 0.00001 0.00016 -0.00001 0.00014 2.08175 A37 2.01758 0.00001 0.00019 -0.00002 0.00017 2.01775 A38 2.06528 -0.00000 0.00002 -0.00002 -0.00000 2.06528 A39 2.18084 -0.00000 -0.00019 0.00007 -0.00012 2.18071 A40 2.15328 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0.00003 2.11626 A59 2.08751 -0.00000 0.00000 -0.00001 -0.00001 2.08750 A60 2.07945 -0.00000 -0.00003 0.00000 -0.00003 2.07942 A61 2.10644 0.00000 0.00002 -0.00000 0.00002 2.10646 A62 2.10096 -0.00001 -0.00000 -0.00002 -0.00002 2.10094 A63 2.07575 0.00000 -0.00002 0.00002 -0.00000 2.07575 A64 2.08699 0.00001 0.00002 0.00001 0.00003 2.08701 A65 2.10223 0.00000 -0.00000 0.00002 0.00002 2.10225 A66 2.09396 -0.00001 -0.00002 -0.00003 -0.00004 2.09392 A67 2.10026 -0.00001 -0.00004 -0.00002 -0.00006 2.10020 A68 2.09084 0.00001 0.00004 0.00000 0.00004 2.09088 A69 2.09209 0.00000 0.00000 0.00002 0.00002 2.09211 A70 2.08717 0.00001 0.00002 0.00002 0.00005 2.08722 A71 2.09348 -0.00001 -0.00000 -0.00003 -0.00003 2.09345 A72 2.10253 -0.00000 -0.00002 0.00001 -0.00001 2.10252 A73 2.10604 -0.00000 0.00001 -0.00002 -0.00001 2.10604 A74 2.07848 -0.00000 0.00001 -0.00002 -0.00001 2.07847 A75 2.09866 0.00001 -0.00002 0.00004 0.00002 2.09868 A76 3.14188 -0.00001 0.00006 -0.00008 -0.00003 3.14185 A77 3.14150 0.00000 0.00019 -0.00044 -0.00025 3.14125 D1 0.00852 0.00000 -0.00009 0.00019 0.00010 0.00862 D2 3.13721 0.00000 0.00002 0.00014 0.00017 3.13737 D3 -0.00964 -0.00000 0.00011 -0.00020 -0.00009 -0.00973 D4 3.12798 0.00000 0.00014 -0.00002 0.00012 3.12810 D5 -0.90003 0.00001 0.00051 0.00023 0.00075 -0.89928 D6 1.64250 0.00001 0.00044 0.00031 0.00074 1.64324 D7 2.86204 0.00000 0.00026 0.00031 0.00057 2.86262 D8 -0.00667 0.00000 0.00012 -0.00024 -0.00012 -0.00679 D9 3.13460 -0.00000 0.00004 -0.00010 -0.00006 3.13454 D10 0.00535 0.00000 -0.00009 0.00040 0.00031 0.00566 D11 -3.13147 0.00000 -0.00002 0.00003 0.00001 -3.13146 D12 -0.00146 0.00000 0.00003 0.00026 0.00030 -0.00116 D13 3.13444 -0.00000 -0.00048 0.00011 -0.00037 3.13407 D14 0.00513 -0.00000 -0.00010 -0.00001 -0.00011 0.00503 D15 -3.13615 -0.00000 -0.00002 -0.00015 -0.00017 -3.13632 D16 -0.00262 -0.00000 0.00004 -0.00044 -0.00040 -0.00302 D17 3.13444 -0.00000 -0.00003 -0.00009 -0.00011 3.13432 D18 -3.13777 0.00000 0.00062 -0.00026 0.00036 -3.13741 D19 -0.00071 0.00000 0.00056 0.00009 0.00064 -0.00007 D20 -0.82553 0.00000 -0.00033 -0.00024 -0.00057 -0.82610 D21 -2.97878 0.00000 -0.00038 -0.00027 -0.00064 -2.97942 D22 1.22746 -0.00000 -0.00034 -0.00027 -0.00061 1.22685 D23 2.30904 -0.00001 -0.00096 -0.00043 -0.00140 2.30764 D24 0.15579 -0.00001 -0.00101 -0.00045 -0.00147 0.15432 D25 -1.92116 -0.00001 -0.00098 -0.00046 -0.00143 -1.92260 D26 -0.00484 -0.00000 0.00004 -0.00012 -0.00008 -0.00492 D27 -3.13429 -0.00000 -0.00006 -0.00008 -0.00014 -3.13443 D28 -0.00292 -0.00000 0.00004 -0.00003 0.00000 -0.00291 D29 -3.13769 -0.00000 -0.00003 -0.00000 -0.00003 -3.13772 D30 1.20879 -0.00001 -0.00007 -0.00001 -0.00008 1.20871 D31 -1.29106 -0.00000 0.00004 -0.00002 0.00002 -1.29104 D32 -2.59519 -0.00000 0.00015 -0.00007 0.00009 -2.59511 D33 -2.96546 -0.00001 -0.00002 -0.00000 -0.00002 -2.96549 D34 0.81787 -0.00000 0.00009 -0.00001 0.00007 0.81795 D35 -0.48626 -0.00000 0.00020 -0.00006 0.00014 -0.48612 D36 -0.86326 -0.00000 -0.00002 0.00001 -0.00000 -0.86326 D37 2.92008 0.00000 0.00009 0.00000 0.00009 2.92018 D38 1.61595 0.00000 0.00020 -0.00004 0.00016 1.61611 D39 -0.04040 0.00001 -0.00038 0.00010 -0.00028 -0.04068 D40 -2.56033 0.00000 0.00013 -0.00001 0.00012 -2.56020 D41 2.45056 0.00000 -0.00046 0.00013 -0.00033 2.45023 D42 -0.06936 -0.00000 0.00005 0.00002 0.00007 -0.06929 D43 0.07434 0.00001 0.00038 0.00012 0.00049 0.07484 D44 2.66945 0.00001 0.00023 0.00002 0.00025 2.66970 D45 -2.39698 0.00001 0.00015 0.00019 0.00034 -2.39664 D46 0.19812 0.00000 0.00000 0.00009 0.00009 0.19821 D47 -2.86948 -0.00000 0.00111 -0.00020 0.00090 -2.86858 D48 0.28685 -0.00000 0.00102 -0.00019 0.00083 0.28769 D49 -0.28073 0.00000 0.00056 -0.00006 0.00049 -0.28023 D50 2.87561 0.00000 0.00047 -0.00005 0.00042 2.87603 D51 2.29995 0.00000 0.00124 -0.00019 0.00106 2.30101 D52 -0.82690 0.00000 0.00116 -0.00017 0.00098 -0.82592 D53 0.06098 0.00000 -0.00145 0.00028 -0.00118 0.05980 D54 3.06583 0.00000 -0.00107 0.00015 -0.00092 3.06491 D55 -2.48514 0.00000 -0.00086 0.00018 -0.00068 -2.48582 D56 0.51971 0.00000 -0.00048 0.00006 -0.00042 0.51929 D57 1.22817 0.00000 -0.00162 0.00032 -0.00130 1.22687 D58 -2.05017 0.00000 -0.00123 0.00020 -0.00104 -2.05120 D59 -0.20685 -0.00001 -0.00051 0.00002 -0.00049 -0.20734 D60 -2.55902 -0.00001 -0.00041 -0.00001 -0.00042 -2.55944 D61 2.32187 -0.00000 0.00026 -0.00012 0.00014 2.32201 D62 -0.03031 -0.00000 0.00036 -0.00015 0.00021 -0.03010 D63 3.13383 -0.00000 0.00004 -0.00017 -0.00013 3.13370 D64 -0.21025 0.00000 -0.00015 0.00005 -0.00010 -0.21035 D65 -0.02260 -0.00000 0.00013 -0.00019 -0.00006 -0.02267 D66 2.91650 -0.00000 -0.00006 0.00003 -0.00003 2.91647 D67 -2.83363 0.00000 -0.00052 0.00019 -0.00032 -2.83395 D68 0.50823 -0.00000 -0.00057 0.00002 -0.00055 0.50767 D69 0.50634 -0.00000 -0.00031 -0.00004 -0.00035 0.50599 D70 -2.43498 -0.00001 -0.00037 -0.00021 -0.00058 -2.43556 D71 -0.27074 0.00001 0.00040 0.00003 0.00044 -0.27030 D72 2.65556 0.00002 0.00049 0.00021 0.00070 2.65626 D73 2.74767 -0.00001 0.00043 -0.00017 0.00026 2.74793 D74 -0.25162 -0.00001 0.00003 -0.00005 -0.00002 -0.25164 D75 -0.11586 -0.00000 -0.00031 -0.00035 -0.00067 -0.11652 D76 3.01211 -0.00000 -0.00019 -0.00040 -0.00060 3.01151 D77 1.20389 -0.00001 0.00003 -0.00036 -0.00032 1.20357 D78 -1.95132 -0.00000 0.00015 -0.00041 -0.00025 -1.95158 D79 -2.73282 -0.00000 -0.00015 -0.00028 -0.00043 -2.73324 D80 0.39515 -0.00000 -0.00003 -0.00033 -0.00036 0.39480 D81 0.00928 0.00000 -0.00011 0.00017 0.00007 0.00935 D82 -3.13972 0.00000 -0.00003 0.00014 0.00011 -3.13962 D83 -3.12791 -0.00000 -0.00015 -0.00002 -0.00017 -3.12807 D84 0.00628 -0.00000 -0.00008 -0.00005 -0.00013 0.00615 D85 -3.02385 -0.00001 -0.00090 -0.00044 -0.00134 -3.02519 D86 0.11863 -0.00001 -0.00094 -0.00036 -0.00130 0.11733 D87 0.12546 -0.00001 -0.00098 -0.00040 -0.00138 0.12408 D88 -3.01524 -0.00001 -0.00101 -0.00033 -0.00134 -3.01658 D89 -3.13376 -0.00000 -0.00009 0.00003 -0.00006 -3.13382 D90 0.01613 -0.00000 -0.00013 -0.00002 -0.00015 0.01598 D91 0.00695 -0.00000 -0.00005 -0.00005 -0.00010 0.00685 D92 -3.12634 -0.00000 -0.00009 -0.00010 -0.00019 -3.12653 D93 3.13527 0.00000 0.00007 -0.00004 0.00004 3.13531 D94 -0.00500 -0.00000 0.00006 -0.00002 0.00003 -0.00497 D95 -0.00545 0.00000 0.00004 0.00004 0.00008 -0.00537 D96 3.13746 0.00000 0.00002 0.00005 0.00007 3.13753 D97 -0.00359 0.00000 0.00003 0.00002 0.00005 -0.00354 D98 -3.14109 -0.00000 0.00001 -0.00001 -0.00000 -3.14109 D99 3.12982 0.00000 0.00007 0.00007 0.00014 3.12996 D100 -0.00768 0.00000 0.00005 0.00004 0.00009 -0.00759 D101 -0.00133 -0.00000 0.00001 0.00001 0.00002 -0.00131 D102 -3.14070 -0.00000 -0.00001 0.00000 -0.00001 -3.14071 D103 3.13619 0.00000 0.00003 0.00004 0.00007 3.13626 D104 -0.00318 0.00000 0.00001 0.00003 0.00005 -0.00314 D105 0.00281 -0.00000 -0.00002 -0.00002 -0.00004 0.00276 D106 -3.14008 -0.00000 -0.00001 -0.00003 -0.00003 -3.14011 D107 -3.14101 0.00000 -0.00000 -0.00001 -0.00002 -3.14103 D108 -0.00071 -0.00000 0.00001 -0.00002 -0.00001 -0.00072 D109 0.00063 -0.00000 -0.00000 -0.00001 -0.00001 0.00062 D110 3.14089 -0.00000 0.00002 -0.00002 -0.00000 3.14089 D111 -3.13966 0.00000 -0.00002 0.00000 -0.00001 -3.13968 D112 0.00059 0.00000 -0.00000 -0.00001 -0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007816 0.000006 NO RMS Displacement 0.001340 0.000004 NO Predicted change in Energy=-8.814789D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630608 5.305644 7.291950 2 9 0 -1.108299 7.935289 3.832712 3 9 0 3.898135 9.618040 3.889221 4 8 0 3.107224 5.623828 4.902399 5 1 0 3.248761 5.387534 3.964091 6 7 0 5.262759 7.453761 0.953996 7 7 0 4.344866 6.052680 2.457785 8 7 0 4.951555 7.083368 3.084683 9 7 0 2.052319 7.542087 8.479637 10 7 0 -0.385819 9.409008 15.450649 11 6 0 4.555033 6.320568 1.181593 12 6 0 5.490165 7.908030 2.174824 13 6 0 4.938070 7.166169 4.537228 14 6 0 3.536586 6.924534 5.063574 15 6 0 2.420314 8.007279 4.926739 16 6 0 1.063589 7.516015 4.591214 17 6 0 0.121343 8.370067 4.148304 18 6 0 0.354418 9.800499 4.250562 19 6 0 1.643529 10.185010 4.200490 20 6 0 2.665649 9.345799 4.366047 21 6 0 3.072687 7.576214 6.296555 22 6 0 2.289805 6.918380 7.363441 23 6 0 0.995120 5.527282 8.868359 24 6 0 1.318413 6.766314 9.350242 25 6 0 0.951857 7.318186 10.668240 26 6 0 0.328136 6.524947 11.640659 27 6 0 -0.019447 7.057816 12.871677 28 6 0 0.260017 8.401999 13.146704 29 6 0 0.887515 9.203844 12.187206 30 6 0 1.229292 8.660249 10.957938 31 6 0 -0.097628 8.959606 14.423015 32 1 0 4.184710 5.676745 0.397043 33 1 0 6.022768 8.808272 2.445204 34 1 0 0.830363 6.466034 4.717770 35 1 0 -0.475767 10.439330 4.546725 36 1 0 3.702380 8.367633 6.690829 37 1 0 0.423802 4.742424 9.341973 38 1 0 0.116681 5.479821 11.442778 39 1 0 -0.501384 6.440501 13.621226 40 1 0 1.102202 10.243544 12.407322 41 1 0 1.714958 9.271690 10.206897 42 1 0 5.328253 8.139031 4.825161 43 1 0 5.579461 6.380928 4.946338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136436 0.000000 3 F 5.942811 5.281971 0.000000 4 O 2.826941 4.925212 4.195927 0.000000 5 H 3.701321 5.048988 4.280709 0.977901 0.000000 6 N 7.614236 7.007799 3.893821 4.856426 4.169671 7 N 5.594141 5.930568 3.867863 2.773411 1.978086 8 N 5.647132 6.164993 2.860338 2.972525 2.559047 9 N 2.567123 5.633651 5.365495 4.193945 5.144291 10 N 9.352430 11.733298 12.331366 11.738591 12.701317 11 C 6.849731 6.458257 4.316953 4.052900 3.212350 12 C 6.917629 6.803606 2.897904 4.282016 3.818150 13 C 4.689281 6.135672 2.740994 2.421604 2.519087 14 C 3.349511 4.910357 2.960540 1.379191 1.911564 15 C 3.676506 3.695022 2.419700 2.480580 2.911371 16 C 3.535707 2.338421 3.598049 2.802437 3.114272 17 C 4.642314 1.341882 3.986065 4.126255 4.325527 18 C 5.575161 2.406896 3.566761 5.044543 5.285219 19 C 5.776288 3.573382 2.345547 4.841432 5.064428 20 C 5.094612 4.064070 1.349259 3.786256 4.021126 21 C 2.868082 4.866220 3.262771 2.399307 3.203391 22 C 1.743723 5.004724 4.684559 2.898408 3.849502 23 C 1.714068 5.964948 7.067787 4.494345 5.399099 24 C 2.543145 6.139916 6.679076 4.928329 5.885398 25 C 3.988779 7.165857 7.741123 6.384464 7.344985 26 C 4.700468 8.063277 9.077274 7.344351 8.291770 27 C 6.076688 9.146499 10.128510 8.679965 9.634112 28 C 6.763436 9.425527 10.020761 9.153873 10.116322 29 C 6.301721 8.682746 8.836965 8.414989 9.367995 30 C 4.985368 7.533840 7.616223 7.029654 7.981405 31 C 8.196970 10.687619 11.285410 10.584924 11.547602 32 H 7.362126 6.702297 5.273636 4.632711 3.699118 33 H 7.419597 7.317061 2.693506 4.967785 4.658710 34 H 2.934843 2.588522 4.475807 2.434645 2.753151 35 H 6.190946 2.679576 4.498650 6.012769 6.303349 36 H 3.745579 5.612342 3.074223 3.328838 4.064710 37 H 2.444625 6.549326 8.097847 5.261886 6.108861 38 H 4.421728 8.089685 9.406406 7.193097 8.108589 39 H 6.774439 9.920572 11.142910 9.471376 10.413098 40 H 7.129453 9.150862 8.987021 9.038018 9.973801 41 H 4.922758 7.098378 6.693224 6.586578 7.510782 42 H 5.271216 6.515801 2.260241 3.356365 3.554781 43 H 4.717158 6.955741 3.797796 2.585941 2.717316 6 7 8 9 10 6 N 0.000000 7 N 2.250986 0.000000 8 N 2.184917 1.350330 0.000000 9 N 8.182298 6.613381 6.141785 0.000000 10 N 15.680637 14.228803 13.667966 7.617409 0.000000 11 C 1.355287 1.320833 2.088263 7.811347 15.412867 12 C 1.322306 2.198659 1.340900 7.190505 14.595467 13 C 3.609388 2.432249 1.454966 4.900149 12.348153 14 C 4.488695 2.864190 2.437904 3.775434 11.377574 15 C 4.916153 3.690541 3.264041 3.602070 10.981435 16 C 5.555741 4.178474 4.192028 4.012243 11.118072 17 C 6.121877 5.105515 5.110561 4.814007 11.361321 18 C 6.361315 5.760544 5.465870 5.086095 11.231348 19 C 5.576582 5.235493 4.669929 5.046112 11.458033 20 C 4.686884 4.160032 3.462059 4.533340 11.497124 21 C 5.775322 4.321545 3.753553 2.410013 9.955795 22 C 7.085624 5.388708 5.041816 1.300501 8.874972 23 C 9.195716 7.252055 7.178139 2.308293 7.765394 24 C 9.302010 7.561393 7.249653 1.377823 6.863178 25 C 10.628678 8.973605 8.576892 2.459905 5.388168 26 C 11.807538 10.034058 9.741281 3.741582 4.831518 27 C 13.041840 11.336079 10.977102 4.880241 3.509049 28 C 13.213202 11.681536 11.180053 5.072801 2.596023 29 C 12.181567 10.795590 10.191603 4.226615 3.509064 30 C 10.853724 9.421190 8.850420 2.840710 4.832564 31 C 14.574491 13.090176 12.552780 6.477297 1.158037 32 H 2.151783 2.100865 3.128905 8.564748 16.168815 33 H 2.153141 3.226267 2.128785 7.333626 14.511115 34 H 5.898112 4.198824 4.475745 4.099110 11.195306 35 H 7.399460 6.844331 6.546440 5.500275 10.952863 36 H 6.015081 4.867285 4.026670 2.569836 9.722771 37 H 10.056093 8.030166 8.070579 3.351687 7.729710 38 H 11.848760 9.946649 9.788009 4.096321 5.635073 39 H 13.953880 12.176164 11.881354 5.845582 3.488864 40 H 12.500872 11.272600 10.569571 4.860792 3.488911 41 H 10.075115 8.793588 8.123438 2.467542 5.650580 42 H 3.931896 3.305205 2.070167 4.944014 12.131136 43 H 4.146091 2.797297 2.086493 5.125741 12.453690 11 12 13 14 15 11 C 0.000000 12 C 2.093087 0.000000 13 C 3.481673 2.536951 0.000000 14 C 4.058545 3.623343 1.516438 0.000000 15 C 4.629054 4.123939 2.682961 1.561129 0.000000 16 C 5.024420 5.058379 3.890619 2.586250 1.481426 17 C 5.714843 5.738672 4.980110 3.819840 2.454149 18 C 6.258886 5.853718 5.294500 4.365588 2.817939 19 C 5.703026 4.907603 4.481160 3.867723 2.423498 20 C 4.781479 3.853120 3.153409 2.666008 1.471802 21 C 5.471456 4.789882 2.596732 1.469738 1.577277 22 C 6.610892 6.176040 3.881003 2.616083 2.672125 23 C 8.508152 8.406950 6.082064 4.784114 4.870106 24 C 8.797797 8.378166 6.035470 4.829166 4.724570 25 C 10.196794 9.647916 7.314528 6.184502 5.966243 26 C 11.282752 10.870211 8.492431 7.328838 7.186879 27 C 12.574875 12.062395 9.698029 8.580770 8.365163 28 C 12.881902 12.164728 9.875957 8.846230 8.508261 29 C 11.953556 11.095554 8.892766 7.934669 7.516357 30 C 10.588276 9.791015 7.563916 6.563523 6.182254 31 C 14.281002 13.503608 11.238480 10.244421 9.870472 32 H 1.080354 3.137411 4.463974 4.873762 5.390976 33 H 3.152718 1.080373 2.872218 4.072521 4.447165 34 H 5.137984 5.500880 4.170856 2.766486 2.224196 35 H 7.321015 6.901141 6.326398 5.359095 3.800864 36 H 5.938786 4.878701 2.758341 2.181280 2.210331 37 H 9.281671 9.330441 7.024153 5.723262 5.842913 38 H 11.211501 10.984786 8.589306 7.380867 7.358909 39 H 13.428560 13.002786 10.612883 9.474856 9.305118 40 H 12.382600 11.375978 9.280221 8.418592 7.918170 41 H 9.911169 8.979196 6.853234 5.939801 5.475064 42 H 4.144909 2.665308 1.087018 2.177593 2.912693 43 H 3.902103 3.165646 1.093324 2.117213 3.553254 16 17 18 19 20 16 C 0.000000 17 C 1.346626 0.000000 18 C 2.416161 1.452899 0.000000 19 C 2.759082 2.369344 1.346166 0.000000 20 C 2.442419 2.733672 2.358363 1.332821 0.000000 21 C 2.635960 3.735722 4.064790 3.638928 2.650277 22 C 3.089663 4.140861 4.662869 4.592691 3.875306 23 C 4.717384 5.578874 6.324154 6.625999 6.135352 24 C 4.824451 5.573613 6.011847 6.189760 5.771567 25 C 6.081272 6.656259 6.906910 7.108368 6.838563 26 C 7.156659 7.718977 8.083530 8.395382 8.145007 27 C 8.363550 8.822645 9.054596 9.366660 9.208167 28 C 8.638698 8.999525 9.005890 9.226483 9.153019 29 C 7.783242 8.118261 7.976873 8.082196 8.021997 30 C 6.470850 6.905279 6.859626 6.939712 6.781307 31 C 10.004833 10.293939 10.217154 10.441899 10.436831 32 H 5.542146 6.151170 6.821003 6.422480 5.614490 33 H 5.555965 6.157872 6.031088 4.914689 3.904974 34 H 1.082991 2.110057 3.400509 3.841822 3.432933 35 H 3.304144 2.190235 1.088589 2.162400 3.331209 36 H 3.478053 4.391841 4.383703 3.707225 2.726946 37 H 5.538216 6.342355 7.177144 7.585797 7.139802 38 H 7.210176 7.846203 8.393613 8.770451 8.457136 39 H 9.227513 9.687480 9.991563 10.362059 10.204371 40 H 8.278432 8.525455 8.202938 8.224874 8.240899 41 H 5.919676 6.329224 6.132588 6.075869 5.918178 42 H 4.316276 5.255799 5.275383 4.260685 2.959144 43 H 4.669865 5.863838 6.283204 5.524391 4.197321 21 22 23 24 25 21 C 0.000000 22 C 1.477802 0.000000 23 C 3.889548 2.424075 0.000000 24 C 3.613644 2.216778 1.368185 0.000000 25 C 4.865813 3.587708 2.539445 1.475142 0.000000 26 C 6.098948 4.722025 3.020902 2.506973 1.401375 27 C 7.284385 5.974341 4.404366 3.778273 2.422056 28 C 7.451012 6.306132 5.206593 4.267176 2.792145 29 C 6.490296 5.518920 4.954134 3.765049 2.422211 30 C 5.128522 4.132700 3.773150 2.485884 1.400724 31 C 8.831989 7.726838 6.620359 5.705149 4.230131 32 H 6.296730 7.325505 9.053121 9.463751 10.892344 33 H 5.005381 6.457225 8.791988 8.601168 9.775112 34 H 2.958560 3.055186 4.258613 4.667779 6.012405 35 H 4.883735 5.289553 6.705836 6.307449 7.018020 36 H 1.085499 2.132630 4.487592 3.914077 4.948385 37 H 4.931687 3.483007 1.080147 2.212810 2.944889 38 H 6.294160 4.840755 2.720578 2.734581 2.162640 39 H 8.228891 6.868696 5.065891 4.653936 3.406225 40 H 6.952621 6.156936 5.897360 4.635042 3.406572 41 H 4.473125 3.735473 4.041094 2.677315 2.147403 42 H 2.751243 4.143069 6.476474 6.199962 7.346305 43 H 3.087994 4.117412 6.093204 6.139985 7.418446 26 27 28 29 30 26 C 0.000000 27 C 1.385702 0.000000 28 C 2.407517 1.400203 0.000000 29 C 2.790718 2.428275 1.399051 0.000000 30 C 2.416134 2.790974 2.407672 1.386870 0.000000 31 C 3.721605 2.455517 1.437986 2.455402 3.722511 32 H 11.916858 13.236268 13.615582 12.740482 11.365223 33 H 11.054356 12.177183 12.161268 11.019705 9.770668 34 H 6.941332 8.219403 8.667190 7.955586 6.626720 35 H 8.142024 8.997093 8.868581 7.858875 6.868480 36 H 6.267521 7.332837 7.316376 6.231603 4.940648 37 H 2.910411 4.244563 5.281599 5.311746 4.313874 38 H 1.084508 2.133155 3.385710 3.875140 3.404129 39 H 2.148926 1.084050 2.156937 3.409035 3.875000 40 H 3.874909 3.409191 2.155748 1.084213 2.150277 41 H 3.394634 3.874332 3.393476 2.147298 1.083418 42 H 8.605663 9.721797 9.747012 8.663353 7.394870 43 H 8.509470 9.727124 9.981343 9.078182 7.762642 31 32 33 34 35 31 C 0.000000 32 H 15.028089 0.000000 33 H 13.451769 4.168919 0.000000 34 H 10.063341 5.526599 6.132838 0.000000 35 H 9.993682 7.849976 7.021944 4.185966 0.000000 36 H 8.635808 6.861870 4.858363 3.969574 5.132838 37 H 6.623707 9.748290 9.769593 4.951704 7.500557 38 H 4.586572 11.772676 11.265735 6.834303 8.514885 39 H 2.674279 14.050688 13.155773 9.002541 9.916545 40 H 2.674156 13.213792 11.203382 8.571621 8.019807 41 H 4.599838 10.735760 8.889086 6.227738 6.180632 42 H 11.055872 5.194109 2.567962 4.800152 6.249444 43 H 11.343999 4.810124 3.513430 4.755357 7.300419 36 37 38 39 40 36 H 0.000000 37 H 5.560555 0.000000 38 H 6.616473 2.247545 0.000000 39 H 8.331619 4.695896 2.459786 0.000000 40 H 6.554255 6.333949 4.959300 4.302114 0.000000 41 H 4.138828 4.788468 4.296529 4.958371 2.482305 42 H 2.485244 7.482791 8.833161 10.688332 8.931833 43 H 3.242481 6.970446 8.535672 10.594051 9.520081 41 42 43 41 H 0.000000 42 H 6.580418 0.000000 43 H 7.138934 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276958 0.0637710 0.0618748 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3088921710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000515 -0.000330 0.000205 Rot= 1.000000 0.000005 -0.000006 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2285 1537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3199 1148. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387473 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004290 0.000017321 -0.000001001 2 9 0.000017640 0.000017941 0.000003422 3 9 0.000025682 0.000000619 -0.000011931 4 8 -0.000011164 0.000016270 0.000008497 5 1 0.000003755 -0.000007306 -0.000022466 6 7 -0.000035529 -0.000003131 0.000053454 7 7 0.000012758 -0.000009693 -0.000014899 8 7 -0.000008764 0.000034686 0.000046662 9 7 0.000002712 -0.000002809 -0.000010254 10 7 0.000009297 -0.000013357 0.000003211 11 6 -0.000002320 -0.000013521 -0.000043317 12 6 0.000039178 0.000007748 -0.000032614 13 6 0.000007136 0.000008798 -0.000013775 14 6 -0.000015809 -0.000009480 0.000020797 15 6 0.000009402 0.000011093 -0.000030334 16 6 0.000013983 -0.000009644 0.000002229 17 6 -0.000030131 -0.000005908 -0.000000734 18 6 0.000008330 -0.000008068 0.000001123 19 6 0.000004734 0.000020593 0.000012191 20 6 -0.000028990 -0.000027259 0.000014868 21 6 0.000007864 0.000004973 0.000003649 22 6 0.000010653 0.000003478 -0.000001776 23 6 -0.000001242 -0.000015302 0.000006679 24 6 -0.000006807 -0.000002960 -0.000001218 25 6 -0.000002407 -0.000019052 -0.000002051 26 6 -0.000009942 0.000001828 0.000016849 27 6 0.000006470 -0.000023559 -0.000023983 28 6 0.000003441 0.000008273 0.000023359 29 6 0.000007266 -0.000016173 -0.000020479 30 6 0.000005089 0.000030576 0.000018252 31 6 -0.000012905 0.000008537 -0.000016724 32 1 -0.000003357 -0.000000403 -0.000000733 33 1 0.000000332 0.000001392 0.000002498 34 1 -0.000000414 0.000001998 0.000001203 35 1 -0.000007739 0.000000745 -0.000004373 36 1 -0.000004021 -0.000001591 0.000005360 37 1 0.000000196 -0.000001409 0.000004150 38 1 -0.000003300 -0.000003273 -0.000003501 39 1 -0.000001519 -0.000003900 0.000002084 40 1 0.000001207 0.000001837 0.000003568 41 1 -0.000001421 -0.000004532 0.000002205 42 1 0.000001728 0.000002419 0.000001453 43 1 -0.000006782 0.000001202 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053454 RMS 0.000014728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040224 RMS 0.000007952 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is 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= -1.16D-07 DEPred=-8.81D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.65D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00321 0.00910 0.01058 0.01147 Eigenvalues --- 0.01410 0.01445 0.01567 0.01703 0.01782 Eigenvalues --- 0.01787 0.01813 0.01864 0.01923 0.02032 Eigenvalues --- 0.02089 0.02104 0.02121 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02210 0.02213 Eigenvalues --- 0.02335 0.02357 0.02389 0.02500 0.02515 Eigenvalues --- 0.02521 0.02620 0.02920 0.02933 0.03501 Eigenvalues --- 0.03781 0.04742 0.05742 0.05834 0.06801 Eigenvalues --- 0.08324 0.09063 0.09185 0.11197 0.12594 Eigenvalues --- 0.12828 0.15691 0.15811 0.15966 0.15985 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16177 Eigenvalues --- 0.16375 0.17762 0.17968 0.20388 0.21023 Eigenvalues --- 0.21996 0.22440 0.22886 0.23129 0.23444 Eigenvalues --- 0.23809 0.24132 0.24340 0.24628 0.24681 Eigenvalues --- 0.24998 0.25078 0.25978 0.26168 0.26757 Eigenvalues --- 0.29810 0.30205 0.30333 0.31824 0.33028 Eigenvalues --- 0.33385 0.34048 0.34255 0.34590 0.34968 Eigenvalues --- 0.35006 0.35109 0.35232 0.35302 0.35393 Eigenvalues --- 0.35436 0.35450 0.35626 0.35651 0.35686 Eigenvalues --- 0.35946 0.35968 0.36571 0.40232 0.41900 Eigenvalues --- 0.42487 0.43029 0.44357 0.45734 0.46440 Eigenvalues --- 0.46828 0.47774 0.47995 0.48726 0.49787 Eigenvalues --- 0.50736 0.51516 0.51710 0.53174 0.54371 Eigenvalues --- 0.55185 0.56906 0.57990 0.60457 0.62360 Eigenvalues --- 0.63992 0.65147 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.33168598D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46531 0.36122 -1.30558 0.42254 0.05651 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00118247 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00000 -0.00010 0.00003 -0.00006 3.29509 R2 3.23912 0.00000 0.00004 -0.00002 0.00002 3.23914 R3 2.53579 -0.00002 0.00002 -0.00002 0.00000 2.53579 R4 2.54973 0.00003 0.00003 0.00001 0.00004 2.54977 R5 1.84796 0.00002 0.00014 -0.00005 0.00009 1.84805 R6 2.60629 -0.00000 -0.00010 0.00002 -0.00008 2.60621 R7 2.56112 -0.00001 -0.00011 0.00005 -0.00005 2.56107 R8 2.49880 -0.00001 -0.00001 -0.00003 -0.00004 2.49876 R9 2.55175 0.00003 0.00006 -0.00002 0.00004 2.55179 R10 2.49601 0.00000 0.00005 -0.00003 0.00002 2.49603 R11 2.53393 0.00001 0.00004 0.00000 0.00004 2.53398 R12 2.74949 -0.00001 -0.00002 -0.00002 -0.00004 2.74945 R13 2.45759 -0.00001 0.00000 -0.00000 0.00000 2.45759 R14 2.60371 0.00001 -0.00005 0.00005 -0.00000 2.60371 R15 2.18837 -0.00000 -0.00002 0.00001 -0.00001 2.18836 R16 2.04157 0.00000 0.00002 -0.00001 0.00001 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86565 0.00001 -0.00002 0.00003 0.00001 2.86566 R19 2.05417 0.00000 0.00001 -0.00001 -0.00000 2.05416 R20 2.06608 -0.00000 0.00002 -0.00001 0.00001 2.06609 R21 2.95011 -0.00002 0.00030 -0.00014 0.00016 2.95026 R22 2.77740 -0.00000 -0.00003 0.00001 -0.00001 2.77739 R23 2.79949 -0.00000 -0.00004 0.00001 -0.00004 2.79945 R24 2.78130 -0.00002 -0.00008 0.00001 -0.00007 2.78123 R25 2.98062 0.00001 0.00002 -0.00000 0.00002 2.98064 R26 2.54476 0.00001 0.00004 -0.00001 0.00003 2.54478 R27 2.04656 -0.00000 -0.00001 0.00001 -0.00000 2.04655 R28 2.74558 -0.00000 -0.00012 0.00005 -0.00007 2.74552 R29 2.54388 0.00001 0.00005 -0.00001 0.00004 2.54392 R30 2.05714 0.00000 0.00002 -0.00001 0.00001 2.05715 R31 2.51867 0.00001 0.00006 -0.00002 0.00003 2.51870 R32 2.79264 -0.00000 -0.00001 0.00002 0.00001 2.79265 R33 2.05130 -0.00000 0.00001 -0.00001 0.00001 2.05130 R34 2.58550 -0.00000 0.00002 -0.00002 0.00000 2.58550 R35 2.04118 0.00000 0.00000 0.00001 0.00001 2.04119 R36 2.78762 -0.00000 0.00001 -0.00001 0.00000 2.78762 R37 2.64822 0.00000 0.00000 -0.00000 0.00000 2.64822 R38 2.64699 0.00002 0.00001 0.00001 0.00001 2.64700 R39 2.61860 -0.00002 -0.00004 0.00000 -0.00004 2.61856 R40 2.04942 0.00000 0.00001 -0.00000 0.00001 2.04944 R41 2.64600 0.00002 0.00002 0.00001 0.00002 2.64602 R42 2.04856 0.00000 0.00002 -0.00001 0.00001 2.04857 R43 2.64382 0.00000 -0.00001 0.00001 -0.00001 2.64382 R44 2.71740 -0.00001 0.00001 -0.00001 -0.00001 2.71739 R45 2.62080 -0.00002 -0.00001 -0.00001 -0.00002 2.62079 R46 2.04887 0.00000 0.00002 -0.00000 0.00002 2.04888 R47 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.55365 0.00001 -0.00002 0.00007 0.00005 1.55370 A2 1.87021 0.00000 0.00007 -0.00003 0.00004 1.87025 A3 1.79467 0.00004 0.00016 -0.00007 0.00010 1.79477 A4 1.79494 0.00002 0.00012 -0.00012 0.00001 1.79494 A5 1.91227 -0.00001 -0.00009 0.00009 0.00000 1.91228 A6 2.09758 -0.00001 0.00002 -0.00011 -0.00009 2.09750 A7 2.27331 0.00002 0.00007 0.00001 0.00008 2.27339 A8 1.94933 0.00000 -0.00002 0.00005 0.00003 1.94936 A9 1.99866 -0.00003 -0.00015 0.00011 -0.00005 1.99861 A10 2.15955 0.00002 0.00007 -0.00002 0.00005 2.15960 A11 2.12497 0.00001 0.00009 -0.00008 0.00000 2.12498 A12 1.92422 -0.00002 -0.00004 -0.00002 -0.00006 1.92416 A13 2.21693 0.00001 -0.00006 0.00005 -0.00001 2.21692 A14 2.14203 0.00001 0.00010 -0.00003 0.00007 2.14210 A15 1.92411 -0.00002 -0.00005 0.00002 -0.00003 1.92409 A16 1.88815 0.00001 0.00005 -0.00003 0.00003 1.88817 A17 1.90420 0.00000 -0.00002 -0.00002 -0.00003 1.90416 A18 1.96320 0.00000 0.00002 0.00001 0.00003 1.96322 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00001 1.87323 A20 1.91038 -0.00000 -0.00000 0.00001 0.00001 1.91040 A21 1.97951 0.00001 0.00003 0.00001 0.00004 1.97955 A22 2.00562 -0.00000 -0.00006 -0.00004 -0.00010 2.00552 A23 2.00198 0.00000 0.00003 0.00003 0.00007 2.00204 A24 2.11753 -0.00001 -0.00001 -0.00001 -0.00002 2.11750 A25 2.10858 -0.00001 0.00002 -0.00001 0.00001 2.10860 A26 2.03164 -0.00000 -0.00013 0.00005 -0.00008 2.03156 A27 2.14714 -0.00000 -0.00006 0.00001 -0.00005 2.14709 A28 1.94761 0.00001 0.00007 -0.00002 0.00005 1.94766 A29 2.07700 -0.00000 0.00008 -0.00003 0.00005 2.07705 A30 2.10651 -0.00000 0.00003 -0.00000 0.00003 2.10653 A31 2.10016 -0.00001 -0.00011 0.00004 -0.00006 2.10010 A32 2.08549 0.00000 0.00010 -0.00004 0.00006 2.08555 A33 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A34 2.10953 0.00001 -0.00004 0.00004 0.00000 2.10953 A35 2.07436 -0.00001 -0.00009 0.00003 -0.00006 2.07430 A36 2.08175 -0.00000 0.00013 -0.00006 0.00008 2.08183 A37 2.01775 0.00001 0.00011 -0.00003 0.00008 2.01783 A38 2.06528 -0.00001 -0.00001 -0.00002 -0.00004 2.06524 A39 2.18071 0.00000 -0.00006 0.00006 -0.00001 2.18071 A40 2.15305 -0.00001 -0.00016 0.00005 -0.00011 2.15294 A41 2.06053 -0.00001 -0.00003 -0.00000 -0.00003 2.06050 A42 2.12889 0.00000 -0.00007 0.00001 -0.00006 2.12883 A43 2.08532 0.00001 0.00011 -0.00003 0.00008 2.08540 A44 2.18399 0.00000 -0.00008 0.00007 -0.00001 2.18398 A45 2.03184 0.00000 0.00002 -0.00002 0.00000 2.03184 A46 2.12884 0.00000 0.00012 -0.00002 0.00010 2.12894 A47 1.93491 0.00000 -0.00006 0.00005 -0.00002 1.93489 A48 1.94941 -0.00000 -0.00003 -0.00003 -0.00006 1.94935 A49 1.99294 -0.00001 0.00005 -0.00008 -0.00004 1.99291 A50 2.19245 -0.00000 -0.00001 0.00004 0.00003 2.19248 A51 2.09773 0.00001 -0.00003 0.00004 0.00001 2.09773 A52 1.93201 -0.00001 -0.00001 -0.00004 -0.00005 1.93197 A53 2.10064 0.00001 -0.00005 0.00005 0.00000 2.10065 A54 2.25052 0.00000 0.00006 -0.00001 0.00004 2.25057 A55 1.99677 0.00000 -0.00000 0.00001 0.00001 1.99678 A56 2.07862 0.00000 -0.00001 0.00001 -0.00000 2.07862 A57 2.20777 -0.00001 0.00001 -0.00002 -0.00001 2.20777 A58 2.11626 -0.00000 0.00001 -0.00001 0.00001 2.11627 A59 2.08750 0.00000 0.00000 -0.00000 -0.00000 2.08750 A60 2.07942 0.00000 -0.00002 0.00001 -0.00000 2.07942 A61 2.10646 -0.00000 0.00002 -0.00001 0.00001 2.10647 A62 2.10094 0.00000 -0.00003 0.00002 -0.00001 2.10093 A63 2.07575 0.00000 0.00001 -0.00000 0.00001 2.07576 A64 2.08701 0.00000 0.00002 -0.00001 0.00002 2.08703 A65 2.10225 0.00000 0.00003 -0.00001 0.00002 2.10226 A66 2.09392 -0.00000 -0.00005 0.00002 -0.00003 2.09389 A67 2.10020 -0.00000 -0.00006 0.00002 -0.00004 2.10016 A68 2.09088 0.00000 0.00003 -0.00002 0.00002 2.09089 A69 2.09211 -0.00000 0.00003 -0.00001 0.00002 2.09213 A70 2.08722 0.00000 0.00006 -0.00002 0.00003 2.08725 A71 2.09345 -0.00000 -0.00005 0.00002 -0.00003 2.09342 A72 2.10252 0.00000 -0.00001 0.00001 -0.00000 2.10251 A73 2.10604 -0.00000 -0.00002 0.00001 -0.00001 2.10603 A74 2.07847 0.00000 -0.00002 0.00000 -0.00001 2.07846 A75 2.09868 0.00000 0.00004 -0.00001 0.00003 2.09870 A76 3.14185 -0.00001 -0.00013 0.00000 -0.00012 3.14173 A77 3.14125 0.00002 0.00006 0.00055 0.00060 3.14185 D1 0.00862 -0.00000 -0.00000 -0.00006 -0.00007 0.00855 D2 3.13737 -0.00000 0.00006 -0.00004 0.00002 3.13739 D3 -0.00973 0.00000 0.00002 0.00006 0.00008 -0.00965 D4 3.12810 0.00000 0.00011 0.00007 0.00017 3.12827 D5 -0.89928 0.00000 0.00054 0.00016 0.00070 -0.89858 D6 1.64324 -0.00000 0.00049 0.00009 0.00057 1.64382 D7 2.86262 0.00000 0.00042 0.00012 0.00053 2.86315 D8 -0.00679 0.00001 0.00006 -0.00003 0.00003 -0.00676 D9 3.13454 0.00000 0.00002 0.00010 0.00012 3.13466 D10 0.00566 -0.00001 0.00002 -0.00025 -0.00023 0.00543 D11 -3.13146 0.00000 -0.00003 0.00007 0.00005 -3.13141 D12 -0.00116 -0.00001 0.00012 -0.00042 -0.00030 -0.00146 D13 3.13407 -0.00001 -0.00032 -0.00018 -0.00050 3.13357 D14 0.00503 0.00000 -0.00011 0.00028 0.00016 0.00519 D15 -3.13632 0.00000 -0.00007 0.00015 0.00008 -3.13624 D16 -0.00302 0.00001 -0.00009 0.00044 0.00035 -0.00267 D17 3.13432 0.00000 -0.00005 0.00013 0.00009 3.13441 D18 -3.13741 0.00001 0.00041 0.00017 0.00058 -3.13683 D19 -0.00007 -0.00000 0.00045 -0.00013 0.00031 0.00025 D20 -0.82610 -0.00000 -0.00034 -0.00035 -0.00069 -0.82679 D21 -2.97942 -0.00000 -0.00037 -0.00036 -0.00073 -2.98015 D22 1.22685 -0.00001 -0.00038 -0.00035 -0.00074 1.22611 D23 2.30764 0.00000 -0.00088 -0.00006 -0.00094 2.30670 D24 0.15432 0.00000 -0.00090 -0.00007 -0.00097 0.15334 D25 -1.92260 -0.00000 -0.00092 -0.00006 -0.00098 -1.92358 D26 -0.00492 0.00000 -0.00002 0.00005 0.00004 -0.00488 D27 -3.13443 0.00000 -0.00008 0.00003 -0.00005 -3.13448 D28 -0.00291 0.00000 0.00004 -0.00001 0.00003 -0.00288 D29 -3.13772 -0.00000 -0.00003 -0.00002 -0.00005 -3.13777 D30 1.20871 -0.00001 -0.00037 0.00007 -0.00031 1.20841 D31 -1.29104 0.00000 -0.00030 0.00016 -0.00014 -1.29118 D32 -2.59511 -0.00000 -0.00024 0.00013 -0.00010 -2.59521 D33 -2.96549 -0.00001 -0.00033 0.00006 -0.00027 -2.96576 D34 0.81795 0.00000 -0.00025 0.00015 -0.00011 0.81784 D35 -0.48612 -0.00000 -0.00019 0.00012 -0.00007 -0.48619 D36 -0.86326 -0.00000 -0.00032 0.00008 -0.00025 -0.86350 D37 2.92018 0.00000 -0.00025 0.00017 -0.00008 2.92010 D38 1.61611 0.00000 -0.00018 0.00014 -0.00004 1.61607 D39 -0.04068 0.00001 -0.00011 0.00012 0.00001 -0.04068 D40 -2.56020 0.00000 0.00007 0.00008 0.00015 -2.56005 D41 2.45023 0.00000 -0.00016 0.00004 -0.00011 2.45012 D42 -0.06929 -0.00000 0.00003 -0.00000 0.00003 -0.06926 D43 0.07484 0.00000 0.00034 -0.00003 0.00032 0.07515 D44 2.66970 0.00000 0.00013 0.00001 0.00015 2.66985 D45 -2.39664 -0.00000 0.00020 -0.00008 0.00012 -2.39652 D46 0.19821 -0.00000 -0.00001 -0.00004 -0.00005 0.19817 D47 -2.86858 0.00000 0.00041 -0.00014 0.00027 -2.86830 D48 0.28769 0.00000 0.00045 -0.00016 0.00029 0.28798 D49 -0.28023 0.00000 0.00021 -0.00009 0.00012 -0.28011 D50 2.87603 0.00000 0.00025 -0.00012 0.00014 2.87616 D51 2.30101 0.00000 0.00052 -0.00018 0.00033 2.30134 D52 -0.82592 0.00000 0.00056 -0.00021 0.00035 -0.82556 D53 0.05980 0.00000 -0.00046 0.00027 -0.00019 0.05961 D54 3.06491 0.00000 -0.00030 0.00008 -0.00021 3.06470 D55 -2.48582 0.00000 -0.00022 0.00020 -0.00002 -2.48584 D56 0.51929 0.00000 -0.00006 0.00002 -0.00003 0.51925 D57 1.22687 0.00000 -0.00055 0.00031 -0.00025 1.22663 D58 -2.05120 0.00000 -0.00039 0.00012 -0.00027 -2.05147 D59 -0.20734 0.00000 -0.00015 0.00002 -0.00014 -0.20747 D60 -2.55944 -0.00000 -0.00016 0.00003 -0.00013 -2.55957 D61 2.32201 0.00000 0.00020 -0.00009 0.00011 2.32212 D62 -0.03010 0.00000 0.00019 -0.00008 0.00011 -0.02998 D63 3.13370 -0.00000 0.00001 -0.00006 -0.00005 3.13364 D64 -0.21035 0.00000 -0.00001 0.00004 0.00002 -0.21033 D65 -0.02267 -0.00000 -0.00003 -0.00004 -0.00007 -0.02273 D66 2.91647 -0.00000 -0.00006 0.00006 0.00001 2.91648 D67 -2.83395 0.00000 -0.00033 0.00018 -0.00014 -2.83410 D68 0.50767 -0.00000 -0.00052 0.00017 -0.00035 0.50733 D69 0.50599 -0.00000 -0.00031 0.00008 -0.00022 0.50577 D70 -2.43556 -0.00001 -0.00050 0.00008 -0.00043 -2.43599 D71 -0.27030 0.00000 0.00048 -0.00017 0.00031 -0.26999 D72 2.65626 0.00001 0.00070 -0.00017 0.00053 2.65679 D73 2.74793 -0.00000 -0.00011 -0.00009 -0.00019 2.74774 D74 -0.25164 -0.00000 -0.00028 0.00010 -0.00018 -0.25182 D75 -0.11652 -0.00000 -0.00064 -0.00012 -0.00077 -0.11729 D76 3.01151 0.00000 -0.00057 -0.00010 -0.00067 3.01084 D77 1.20357 -0.00001 -0.00045 -0.00018 -0.00063 1.20294 D78 -1.95158 -0.00001 -0.00038 -0.00016 -0.00054 -1.95212 D79 -2.73324 -0.00000 -0.00046 -0.00016 -0.00062 -2.73386 D80 0.39480 -0.00000 -0.00038 -0.00014 -0.00053 0.39427 D81 0.00935 -0.00000 -0.00004 -0.00004 -0.00008 0.00927 D82 -3.13962 -0.00000 0.00004 -0.00003 0.00001 -3.13961 D83 -3.12807 -0.00000 -0.00013 -0.00005 -0.00018 -3.12826 D84 0.00615 -0.00000 -0.00005 -0.00004 -0.00010 0.00605 D85 -3.02519 -0.00000 -0.00087 -0.00031 -0.00118 -3.02637 D86 0.11733 -0.00000 -0.00090 -0.00024 -0.00114 0.11619 D87 0.12408 -0.00001 -0.00095 -0.00032 -0.00127 0.12281 D88 -3.01658 -0.00001 -0.00098 -0.00025 -0.00123 -3.01781 D89 -3.13382 -0.00000 -0.00009 0.00005 -0.00004 -3.13386 D90 0.01598 -0.00000 -0.00014 0.00000 -0.00014 0.01585 D91 0.00685 -0.00000 -0.00006 -0.00002 -0.00008 0.00677 D92 -3.12653 -0.00000 -0.00011 -0.00007 -0.00018 -3.12671 D93 3.13531 0.00000 0.00007 -0.00005 0.00002 3.13533 D94 -0.00497 0.00000 0.00005 -0.00003 0.00002 -0.00495 D95 -0.00537 0.00000 0.00005 0.00002 0.00007 -0.00531 D96 3.13753 0.00000 0.00002 0.00004 0.00006 3.13759 D97 -0.00354 0.00000 0.00003 0.00002 0.00005 -0.00348 D98 -3.14109 -0.00000 0.00001 -0.00002 -0.00001 -3.14111 D99 3.12996 0.00000 0.00008 0.00007 0.00015 3.13011 D100 -0.00759 0.00000 0.00006 0.00002 0.00008 -0.00751 D101 -0.00131 -0.00000 0.00001 -0.00002 -0.00001 -0.00132 D102 -3.14071 -0.00000 0.00000 -0.00004 -0.00004 -3.14075 D103 3.13626 0.00000 0.00004 0.00003 0.00006 3.13632 D104 -0.00314 -0.00000 0.00002 0.00000 0.00003 -0.00311 D105 0.00276 0.00000 -0.00003 0.00002 -0.00001 0.00276 D106 -3.14011 -0.00000 -0.00002 -0.00001 -0.00003 -3.14014 D107 -3.14103 0.00000 -0.00002 0.00004 0.00002 -3.14100 D108 -0.00072 0.00000 -0.00001 0.00001 0.00001 -0.00071 D109 0.00062 -0.00000 -0.00000 -0.00002 -0.00002 0.00060 D110 3.14089 -0.00000 0.00002 -0.00004 -0.00002 3.14087 D111 -3.13968 0.00000 -0.00001 0.00001 -0.00000 -3.13968 D112 0.00059 0.00000 0.00001 -0.00001 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005895 0.000006 NO RMS Displacement 0.001183 0.000004 NO Predicted change in Energy=-5.943386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629801 5.306163 7.291727 2 9 0 -1.108145 7.934339 3.831044 3 9 0 3.897831 9.618231 3.889234 4 8 0 3.107358 5.624133 4.902503 5 1 0 3.249681 5.387591 3.964328 6 7 0 5.262173 7.453905 0.954379 7 7 0 4.346208 6.052041 2.458539 8 7 0 4.951836 7.083554 3.085152 9 7 0 2.052063 7.542275 8.479718 10 7 0 -0.384130 9.408229 15.451680 11 6 0 4.555709 6.320013 1.182245 12 6 0 5.489546 7.908564 2.175043 13 6 0 4.938037 7.166748 4.537650 14 6 0 3.536496 6.924858 5.063744 15 6 0 2.419963 8.007404 4.926504 16 6 0 1.063507 7.515705 4.590615 17 6 0 0.121272 8.369452 4.147051 18 6 0 0.353951 9.799944 4.248878 19 6 0 1.642991 10.184842 4.199446 20 6 0 2.665193 9.345830 4.365639 21 6 0 3.072160 7.576625 6.296504 22 6 0 2.289331 6.918719 7.363390 23 6 0 0.994581 5.527581 8.868285 24 6 0 1.318121 6.766501 9.350292 25 6 0 0.951867 7.318220 10.668439 26 6 0 0.326855 6.525324 11.640307 27 6 0 -0.020377 7.058040 12.871470 28 6 0 0.260679 8.401755 13.147223 29 6 0 0.889425 9.203246 12.188252 30 6 0 1.230865 8.659819 10.958826 31 6 0 -0.096645 8.959217 14.423682 32 1 0 4.185884 5.675678 0.397876 33 1 0 6.021281 8.809416 2.445104 34 1 0 0.830420 6.465727 4.717422 35 1 0 -0.476639 10.438696 4.544097 36 1 0 3.701589 8.368243 6.690812 37 1 0 0.423318 4.742668 9.341883 38 1 0 0.114026 5.480585 11.441823 39 1 0 -0.503333 6.441000 13.620598 40 1 0 1.105321 10.242589 12.408914 41 1 0 1.717473 9.270998 10.208185 42 1 0 5.327916 8.139776 4.825423 43 1 0 5.579541 6.381757 4.947072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136145 0.000000 3 F 5.942630 5.281919 0.000000 4 O 2.827131 4.924991 4.195758 0.000000 5 H 3.701652 5.049192 4.280660 0.977947 0.000000 6 N 7.613731 7.006210 3.893471 4.855819 4.168881 7 N 5.594185 5.931002 3.868545 2.773232 1.977692 8 N 5.647150 6.164702 2.860431 2.972335 2.558626 9 N 2.567065 5.634785 5.365538 4.193970 5.144482 10 N 9.352416 11.736086 12.331644 11.738611 12.701550 11 C 6.849423 6.457664 4.317272 4.052443 3.211713 12 C 6.917410 6.802391 2.897407 4.281645 3.817569 13 C 4.689471 6.135536 2.740847 2.421604 2.518857 14 C 3.349562 4.910325 2.960456 1.379146 1.911588 15 C 3.676321 3.694986 2.419667 2.480538 2.911638 16 C 3.535359 2.338434 3.598047 2.802257 3.114557 17 C 4.642023 1.341883 3.986015 4.126038 4.325717 18 C 5.575014 2.406821 3.566713 5.044390 5.285364 19 C 5.776148 3.573406 2.345545 4.841356 5.064618 20 C 5.094402 4.064010 1.349282 3.786128 4.021235 21 C 2.868077 4.866354 3.262643 2.399314 3.203503 22 C 1.743689 5.005176 4.684485 2.898462 3.849708 23 C 1.714079 5.965546 7.067760 4.494505 5.399433 24 C 2.543113 6.141068 6.679104 4.928408 5.885655 25 C 3.988754 7.167512 7.741213 6.384520 7.345229 26 C 4.700444 8.064065 9.077284 7.344477 8.292045 27 C 6.076651 9.147701 10.128549 8.680049 9.634359 28 C 6.763432 9.427797 10.020931 9.153916 10.116565 29 C 6.301696 8.685812 8.837218 8.414952 9.368189 30 C 4.985356 7.536748 7.616456 7.029628 7.981610 31 C 8.196963 10.690065 11.285599 10.584955 11.547836 32 H 7.361744 6.701860 5.274114 4.632228 3.698519 33 H 7.419409 7.315416 2.692348 4.967473 4.658185 34 H 2.934389 2.588537 4.475845 2.434539 2.753608 35 H 6.191078 2.679374 4.498665 6.012778 6.303590 36 H 3.745629 5.612493 3.074057 3.328859 4.064754 37 H 2.444641 6.549923 8.097823 5.262047 6.109203 38 H 4.421685 8.089411 9.406323 7.193285 8.108879 39 H 6.774417 9.921252 11.142912 9.471512 10.413373 40 H 7.129445 9.154633 8.987374 9.037948 9.973983 41 H 4.922736 7.102021 6.693555 6.586476 7.510943 42 H 5.271439 6.515663 2.259961 3.356379 3.554584 43 H 4.717494 6.955658 3.797623 2.586053 2.717057 6 7 8 9 10 6 N 0.000000 7 N 2.250936 0.000000 8 N 2.184872 1.350350 0.000000 9 N 8.181891 6.613508 6.141697 0.000000 10 N 15.680302 14.228907 13.667760 7.617419 0.000000 11 C 1.355259 1.320843 2.088293 7.811228 15.412847 12 C 1.322284 2.198697 1.340922 7.190228 14.595141 13 C 3.609343 2.432187 1.454944 4.899976 12.347702 14 C 4.488289 2.864356 2.437868 3.775397 11.377506 15 C 4.915516 3.691167 3.264116 3.602363 10.982011 16 C 5.554713 4.179018 4.191930 4.012863 11.119353 17 C 6.120478 5.106031 5.110333 4.814995 11.363499 18 C 6.359895 5.761094 5.465672 5.087303 11.233920 19 C 5.575568 5.236238 4.669914 5.046903 11.459717 20 C 4.686191 4.160756 3.462120 4.533694 11.497937 21 C 5.774905 4.321751 3.753543 2.410020 9.955800 22 C 7.085170 5.388825 5.041768 1.300502 8.874992 23 C 9.195270 7.252125 7.178130 2.308299 7.765395 24 C 9.301582 7.561483 7.249578 1.377823 6.863185 25 C 10.628270 8.973696 8.576775 2.459905 5.388173 26 C 11.807146 10.034145 9.741291 3.741639 4.831480 27 C 13.041438 11.336147 10.977047 4.880264 3.509015 28 C 13.212828 11.681638 11.179887 5.072807 2.596014 29 C 12.181175 10.795682 10.191305 4.226556 3.509120 30 C 10.853324 9.421292 8.850140 2.840642 4.832604 31 C 14.574122 13.090274 12.552591 6.477298 1.158032 32 H 2.151786 2.100877 3.128937 8.564668 16.168919 33 H 2.153118 3.226324 2.128844 7.333274 14.510647 34 H 5.897239 4.199340 4.475722 4.099541 11.196327 35 H 7.397906 6.844863 6.546284 5.502063 10.956540 36 H 6.014824 4.867490 4.026702 2.569697 9.722523 37 H 10.055623 8.030190 8.070558 3.351707 7.729751 38 H 11.848371 9.946724 9.788149 4.096416 5.635025 39 H 13.953500 12.176243 11.881387 5.845640 3.488770 40 H 12.500503 11.272711 10.569187 4.860720 3.488989 41 H 10.074704 8.793688 8.123030 2.467394 5.650646 42 H 3.931886 3.305227 2.070165 4.943894 12.130696 43 H 4.146303 2.796894 2.086452 5.125377 12.452778 11 12 13 14 15 11 C 0.000000 12 C 2.093130 0.000000 13 C 3.481649 2.536999 0.000000 14 C 4.058407 3.623075 1.516444 0.000000 15 C 4.629058 4.123426 2.683021 1.561213 0.000000 16 C 5.024156 5.057583 3.890573 2.586238 1.481406 17 C 5.714412 5.737560 4.979988 3.819807 2.454100 18 C 6.258508 5.852559 5.294426 4.365629 2.817939 19 C 5.703011 4.906693 4.481139 3.867799 2.423538 20 C 4.781592 3.852456 3.153380 2.666013 1.471764 21 C 5.471347 4.789612 2.596741 1.469730 1.577286 22 C 6.610709 6.175768 3.880975 2.616071 2.672211 23 C 8.507925 8.406740 6.082114 4.784166 4.870203 24 C 8.797632 8.377905 6.035355 4.829157 4.724806 25 C 10.196665 9.647632 7.314306 6.184468 5.966582 26 C 11.282572 10.870049 8.492477 7.328889 7.186989 27 C 12.574706 12.062180 9.697950 8.580773 8.365347 28 C 12.881833 12.164416 9.875610 8.846176 8.508716 29 C 11.953529 11.095118 8.892147 7.934522 7.517018 30 C 10.588240 9.790587 7.563325 6.563385 6.182921 31 C 14.280947 13.503279 11.238087 10.244353 9.870950 32 H 1.080357 3.137457 4.463939 4.873651 5.391094 33 H 3.152751 1.080374 2.872373 4.072222 4.446354 34 H 5.137752 5.500266 4.170883 2.766512 2.224215 35 H 7.320527 6.899953 6.326484 5.359323 3.801015 36 H 5.938778 4.878552 2.758352 2.181277 2.210328 37 H 9.281399 9.330228 7.024209 5.723312 5.843001 38 H 11.211250 10.984740 8.589635 7.380997 7.358773 39 H 13.428372 13.002656 10.612971 9.474919 9.305190 40 H 12.382644 11.375466 9.279403 8.418401 7.919015 41 H 9.911180 8.978648 6.852362 5.939570 5.475976 42 H 4.144947 2.665351 1.087015 2.177615 2.912718 43 H 3.902047 3.165973 1.093328 2.117216 3.553320 16 17 18 19 20 16 C 0.000000 17 C 1.346640 0.000000 18 C 2.416195 1.452865 0.000000 19 C 2.759186 2.369392 1.346185 0.000000 20 C 2.442410 2.733610 2.358323 1.332838 0.000000 21 C 2.635993 3.735835 4.065043 3.639090 2.650273 22 C 3.089873 4.141248 4.663403 4.593022 3.875390 23 C 4.717610 5.579332 6.324745 6.626354 6.135453 24 C 4.825003 5.574550 6.012971 6.190461 5.771854 25 C 6.082056 6.657588 6.908489 7.109363 6.839004 26 C 7.156932 7.719583 8.084373 8.395874 8.145175 27 C 8.364019 8.823568 9.055785 9.367373 9.208443 28 C 8.639743 9.001309 9.008006 9.227833 9.153643 29 C 7.784740 8.120725 7.979751 8.084083 8.022901 30 C 6.472335 6.907661 6.862380 6.941524 6.782184 31 C 10.005942 10.295846 10.219417 10.443347 10.437502 32 H 5.542021 6.150918 6.820813 6.422678 5.614771 33 H 5.554857 6.156322 6.029376 4.913140 3.903784 34 H 1.082988 2.110067 3.400523 3.841926 3.432949 35 H 3.304253 2.190186 1.088595 2.162419 3.331262 36 H 3.478092 4.391968 4.384003 3.707393 2.726944 37 H 5.538422 6.342796 7.177712 7.586140 7.139895 38 H 7.209873 7.845973 8.393621 8.770393 8.457006 39 H 9.227707 9.687990 9.992326 10.362489 10.204502 40 H 8.280305 8.528504 8.206502 8.227259 8.242066 41 H 5.921640 6.332297 6.136148 6.078289 5.919384 42 H 4.316223 5.255671 5.275309 4.260612 2.959064 43 H 4.669846 5.863758 6.283173 5.524385 4.197287 21 22 23 24 25 21 C 0.000000 22 C 1.477805 0.000000 23 C 3.889598 2.424119 0.000000 24 C 3.613665 2.216800 1.368186 0.000000 25 C 4.865823 3.587724 2.539442 1.475143 0.000000 26 C 6.099030 4.722086 3.020837 2.506979 1.401375 27 C 7.284428 5.974371 4.404308 3.778262 2.422044 28 C 7.451014 6.306152 5.206611 4.267191 2.792160 29 C 6.490217 5.518885 4.954165 3.765039 2.422200 30 C 5.128442 4.132668 3.773209 2.485889 1.400732 31 C 8.831982 7.726852 6.620373 5.705160 4.230142 32 H 6.296649 7.325329 9.052854 9.463599 10.892257 33 H 5.005035 6.456913 8.791781 8.600863 9.774757 34 H 2.958547 3.055285 4.258724 4.668169 6.012994 35 H 4.884296 5.290485 6.706872 6.309175 7.020368 36 H 1.085503 2.132593 4.487610 3.913991 4.948235 37 H 4.931735 3.483050 1.080151 2.212837 2.944926 38 H 6.294303 4.840847 2.720419 2.734580 2.162639 39 H 8.228982 6.868759 5.065822 4.653940 3.406224 40 H 6.952508 6.156891 5.897424 4.635044 3.406572 41 H 4.472954 3.735385 4.041172 2.677305 2.147400 42 H 2.751300 4.143097 6.476580 6.199902 7.346128 43 H 3.087983 4.117329 6.093225 6.139713 7.417976 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407523 1.400215 0.000000 29 C 2.790698 2.428258 1.399048 0.000000 30 C 2.416137 2.790969 2.407683 1.386860 0.000000 31 C 3.721608 2.455536 1.437982 2.455409 3.722519 32 H 11.916638 13.236090 13.615600 12.740617 11.365337 33 H 11.054200 12.176948 12.160842 11.019074 9.770053 34 H 6.941431 8.219683 8.668007 7.956808 6.627935 35 H 8.143481 8.999008 8.871671 7.862923 6.872315 36 H 6.267590 7.332816 7.316162 6.231158 4.940186 37 H 2.910313 4.244502 5.281665 5.311858 4.314013 38 H 1.084515 2.133148 3.385725 3.875127 3.404136 39 H 2.148924 1.084056 2.156933 3.409017 3.875001 40 H 3.874897 3.409180 2.155734 1.084221 2.150274 41 H 3.394631 3.874325 3.393490 2.147305 1.083416 42 H 8.605796 9.721793 9.746686 8.662703 7.394248 43 H 8.509449 9.726897 9.980639 9.077041 7.761555 31 32 33 34 35 31 C 0.000000 32 H 15.028137 0.000000 33 H 13.451313 4.168949 0.000000 34 H 10.064215 5.526463 6.131994 0.000000 35 H 9.996972 7.849624 7.020206 4.186040 0.000000 36 H 8.635572 6.861887 4.858153 3.969565 5.133492 37 H 6.623771 9.747957 9.769401 4.951797 7.501560 38 H 4.586584 11.772291 11.265778 6.833834 8.515302 39 H 2.674277 14.050439 13.155670 9.002558 9.917921 40 H 2.674146 13.214067 11.202597 8.573174 8.024737 41 H 4.599853 10.735992 8.888265 6.229357 6.185429 42 H 11.055493 5.194149 2.568091 4.800164 6.249562 43 H 11.343215 4.809991 3.514045 4.755412 7.300579 36 37 38 39 40 36 H 0.000000 37 H 5.560578 0.000000 38 H 6.616742 2.247205 0.000000 39 H 8.331720 4.695787 2.459795 0.000000 40 H 6.553661 6.334110 4.959296 4.302095 0.000000 41 H 4.138066 4.788642 4.296526 4.958370 2.482323 42 H 2.485320 7.482903 8.833612 10.688518 8.930928 43 H 3.242447 6.970481 8.536144 10.594098 9.518601 41 42 43 41 H 0.000000 42 H 6.579445 0.000000 43 H 7.137408 1.780097 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276699 0.0637661 0.0618742 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2953094839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000050 -0.000113 0.000056 Rot= 1.000000 0.000001 -0.000008 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2849 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3415 2671. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387479 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001436 -0.000008443 -0.000002401 2 9 0.000015547 0.000012631 0.000004500 3 9 0.000012545 0.000005168 -0.000003743 4 8 -0.000002839 -0.000014906 -0.000006244 5 1 -0.000002779 0.000001974 0.000009207 6 7 0.000003066 0.000002011 0.000006824 7 7 -0.000013811 0.000022688 -0.000020133 8 7 0.000019286 0.000012749 0.000031972 9 7 0.000004960 0.000005219 -0.000003533 10 7 -0.000012358 0.000001902 0.000004603 11 6 0.000003633 -0.000026093 -0.000016413 12 6 -0.000015494 0.000009224 -0.000016355 13 6 0.000022193 -0.000001071 -0.000003454 14 6 -0.000024463 0.000018947 0.000013253 15 6 0.000020847 -0.000007398 -0.000027748 16 6 0.000002867 0.000010306 0.000003889 17 6 -0.000027709 -0.000018193 -0.000007384 18 6 0.000005689 0.000008928 0.000005044 19 6 0.000008421 0.000013878 -0.000000446 20 6 -0.000025010 -0.000016667 0.000014383 21 6 0.000009018 -0.000002425 0.000005999 22 6 -0.000001513 0.000011523 0.000001866 23 6 0.000000684 -0.000008986 -0.000010288 24 6 -0.000002033 -0.000002328 0.000002144 25 6 -0.000001807 -0.000008894 -0.000003763 26 6 -0.000004925 -0.000008350 0.000004211 27 6 -0.000003021 -0.000013391 -0.000001344 28 6 -0.000010667 0.000006378 0.000004202 29 6 0.000005002 0.000001896 -0.000010319 30 6 0.000005975 0.000016064 0.000012188 31 6 0.000025609 -0.000017295 -0.000008589 32 1 -0.000001304 0.000002483 0.000000140 33 1 -0.000001642 -0.000001994 0.000006724 34 1 0.000002401 0.000002428 -0.000000663 35 1 -0.000003834 -0.000002155 0.000001781 36 1 -0.000002928 -0.000003867 0.000002472 37 1 0.000001827 0.000001538 0.000000379 38 1 -0.000002292 0.000001353 0.000000518 39 1 -0.000000343 -0.000003664 -0.000002079 40 1 0.000000585 -0.000002506 0.000000964 41 1 -0.000001256 -0.000003384 0.000003938 42 1 0.000000886 -0.000001108 0.000003496 43 1 -0.000007579 0.000003828 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031972 RMS 0.000010491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020564 RMS 0.000005351 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -5.70D-08 DEPred=-5.94D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 4.18D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00266 0.00806 0.01059 0.01158 Eigenvalues --- 0.01427 0.01444 0.01608 0.01708 0.01784 Eigenvalues --- 0.01788 0.01811 0.01863 0.02024 0.02059 Eigenvalues --- 0.02088 0.02108 0.02136 0.02151 0.02161 Eigenvalues --- 0.02182 0.02187 0.02206 0.02208 0.02213 Eigenvalues --- 0.02332 0.02378 0.02423 0.02502 0.02516 Eigenvalues --- 0.02543 0.02642 0.02928 0.03431 0.03562 Eigenvalues --- 0.04658 0.05132 0.05741 0.05921 0.06833 Eigenvalues --- 0.08288 0.09069 0.09189 0.11029 0.12641 Eigenvalues --- 0.12798 0.15498 0.15816 0.15981 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16053 0.16260 Eigenvalues --- 0.16375 0.17634 0.17865 0.20371 0.21061 Eigenvalues --- 0.21991 0.22412 0.22844 0.23321 0.23483 Eigenvalues --- 0.23661 0.24164 0.24371 0.24597 0.24697 Eigenvalues --- 0.24998 0.25101 0.25996 0.26216 0.26796 Eigenvalues --- 0.29583 0.30317 0.30485 0.31162 0.32704 Eigenvalues --- 0.33423 0.33659 0.34298 0.34567 0.34969 Eigenvalues --- 0.35019 0.35139 0.35235 0.35299 0.35410 Eigenvalues --- 0.35436 0.35510 0.35591 0.35676 0.35745 Eigenvalues --- 0.35940 0.35981 0.36767 0.40053 0.41895 Eigenvalues --- 0.42494 0.43222 0.44945 0.45732 0.46476 Eigenvalues --- 0.46975 0.47792 0.48225 0.48658 0.49990 Eigenvalues --- 0.50901 0.51594 0.51838 0.52658 0.54489 Eigenvalues --- 0.55231 0.56762 0.58025 0.60097 0.61048 Eigenvalues --- 0.63907 0.65836 1.30463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.82025331D-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: 1.18982 0.26670 -0.77875 0.32223 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059200 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29509 0.00001 -0.00003 0.00003 -0.00000 3.29509 R2 3.23914 -0.00001 0.00002 -0.00002 -0.00000 3.23914 R3 2.53579 -0.00002 -0.00001 -0.00002 -0.00003 2.53576 R4 2.54977 0.00001 0.00003 0.00001 0.00003 2.54981 R5 1.84805 -0.00001 0.00006 -0.00004 0.00002 1.84807 R6 2.60621 0.00002 -0.00005 0.00005 0.00000 2.60621 R7 2.56107 0.00000 -0.00003 0.00001 -0.00002 2.56105 R8 2.49876 0.00001 -0.00004 0.00004 -0.00000 2.49875 R9 2.55179 0.00002 0.00003 0.00001 0.00003 2.55183 R10 2.49603 -0.00000 0.00000 0.00000 0.00001 2.49604 R11 2.53398 0.00000 0.00003 -0.00001 0.00002 2.53399 R12 2.74945 0.00000 -0.00002 0.00001 -0.00001 2.74944 R13 2.45759 -0.00000 -0.00000 -0.00000 -0.00000 2.45759 R14 2.60371 0.00000 0.00001 -0.00001 -0.00000 2.60370 R15 2.18836 0.00001 -0.00001 0.00001 0.00000 2.18836 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86566 0.00001 0.00002 0.00000 0.00002 2.86569 R19 2.05416 -0.00000 -0.00000 0.00001 0.00000 2.05416 R20 2.06609 -0.00001 0.00001 -0.00001 -0.00001 2.06608 R21 2.95026 -0.00001 0.00005 -0.00006 -0.00002 2.95025 R22 2.77739 -0.00001 -0.00000 -0.00001 -0.00002 2.77737 R23 2.79945 -0.00000 -0.00000 0.00000 0.00000 2.79946 R24 2.78123 -0.00001 -0.00001 -0.00003 -0.00004 2.78119 R25 2.98064 0.00000 0.00002 0.00001 0.00004 2.98068 R26 2.54478 0.00000 0.00001 -0.00000 0.00001 2.54479 R27 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R28 2.74552 0.00001 -0.00002 0.00003 0.00001 2.74553 R29 2.54392 0.00001 -0.00000 0.00001 0.00000 2.54392 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51870 0.00000 0.00000 -0.00000 0.00000 2.51870 R32 2.79265 -0.00001 0.00001 -0.00003 -0.00002 2.79263 R33 2.05130 -0.00000 0.00000 -0.00001 -0.00000 2.05130 R34 2.58550 0.00001 -0.00000 0.00002 0.00001 2.58551 R35 2.04119 -0.00000 0.00001 -0.00001 -0.00000 2.04119 R36 2.78762 0.00000 -0.00000 0.00001 0.00000 2.78762 R37 2.64822 0.00001 -0.00000 0.00001 0.00001 2.64822 R38 2.64700 0.00002 0.00001 0.00002 0.00002 2.64702 R39 2.61856 -0.00001 -0.00002 0.00000 -0.00002 2.61854 R40 2.04944 -0.00000 0.00001 -0.00001 -0.00000 2.04944 R41 2.64602 0.00001 0.00001 0.00000 0.00002 2.64604 R42 2.04857 -0.00000 0.00001 -0.00000 0.00000 2.04857 R43 2.64382 0.00001 -0.00000 0.00001 0.00001 2.64382 R44 2.71739 -0.00001 -0.00001 -0.00001 -0.00002 2.71737 R45 2.62079 -0.00001 -0.00001 -0.00001 -0.00002 2.62077 R46 2.04888 0.00000 0.00001 -0.00000 0.00001 2.04889 R47 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 A1 1.55370 -0.00000 0.00004 -0.00005 -0.00001 1.55369 A2 1.87025 0.00000 -0.00002 0.00008 0.00005 1.87030 A3 1.79477 0.00001 0.00006 -0.00001 0.00006 1.79483 A4 1.79494 0.00002 -0.00002 0.00010 0.00008 1.79502 A5 1.91228 -0.00002 0.00002 -0.00009 -0.00007 1.91221 A6 2.09750 0.00000 -0.00005 0.00004 -0.00001 2.09748 A7 2.27339 0.00001 0.00003 0.00005 0.00008 2.27347 A8 1.94936 -0.00001 0.00003 -0.00004 -0.00002 1.94935 A9 1.99861 -0.00002 -0.00002 -0.00006 -0.00008 1.99853 A10 2.15960 0.00001 0.00003 0.00002 0.00005 2.15964 A11 2.12498 0.00001 -0.00001 0.00004 0.00003 2.12501 A12 1.92416 0.00001 -0.00005 0.00006 0.00001 1.92417 A13 2.21692 0.00000 0.00000 0.00001 0.00002 2.21694 A14 2.14210 -0.00001 0.00005 -0.00008 -0.00003 2.14207 A15 1.92409 -0.00000 -0.00001 -0.00001 -0.00002 1.92407 A16 1.88817 0.00000 -0.00000 0.00004 0.00004 1.88821 A17 1.90416 0.00000 -0.00001 0.00001 -0.00000 1.90416 A18 1.96322 0.00000 0.00001 -0.00001 -0.00000 1.96322 A19 1.87323 -0.00000 0.00001 -0.00003 -0.00002 1.87321 A20 1.91040 -0.00000 0.00001 -0.00000 0.00000 1.91040 A21 1.97955 0.00001 0.00001 0.00002 0.00003 1.97958 A22 2.00552 -0.00000 -0.00005 0.00006 0.00001 2.00553 A23 2.00204 -0.00000 0.00003 -0.00005 -0.00002 2.00202 A24 2.11750 -0.00000 0.00002 -0.00006 -0.00003 2.11747 A25 2.10860 -0.00000 -0.00002 0.00001 -0.00001 2.10858 A26 2.03156 -0.00000 -0.00003 0.00006 0.00003 2.03159 A27 2.14709 0.00001 0.00004 -0.00000 0.00004 2.14713 A28 1.94766 -0.00000 0.00001 -0.00002 -0.00001 1.94765 A29 2.07705 -0.00000 -0.00001 -0.00000 -0.00001 2.07704 A30 2.10653 0.00000 -0.00000 -0.00003 -0.00004 2.10650 A31 2.10010 0.00001 -0.00003 0.00002 -0.00001 2.10009 A32 2.08555 -0.00000 0.00003 -0.00002 0.00000 2.08556 A33 2.09744 -0.00000 0.00000 0.00001 0.00001 2.09745 A34 2.10953 0.00001 0.00002 0.00000 0.00002 2.10955 A35 2.07430 -0.00000 -0.00004 0.00000 -0.00003 2.07426 A36 2.08183 -0.00001 0.00004 -0.00003 0.00000 2.08183 A37 2.01783 0.00000 0.00002 -0.00001 0.00001 2.01784 A38 2.06524 -0.00001 -0.00002 -0.00002 -0.00004 2.06521 A39 2.18071 0.00000 0.00002 0.00001 0.00003 2.18074 A40 2.15294 -0.00001 -0.00002 -0.00001 -0.00003 2.15291 A41 2.06050 -0.00000 0.00003 -0.00003 -0.00000 2.06050 A42 2.12883 -0.00001 -0.00004 0.00003 -0.00001 2.12883 A43 2.08540 0.00001 0.00001 0.00001 0.00001 2.08541 A44 2.18398 -0.00001 -0.00001 -0.00003 -0.00004 2.18393 A45 2.03184 0.00001 0.00002 0.00003 0.00004 2.03189 A46 2.12894 0.00000 0.00005 -0.00001 0.00004 2.12898 A47 1.93489 0.00000 0.00001 0.00001 0.00002 1.93491 A48 1.94935 0.00000 -0.00004 0.00002 -0.00002 1.94933 A49 1.99291 0.00001 -0.00004 0.00006 0.00002 1.99293 A50 2.19248 -0.00001 0.00003 -0.00005 -0.00003 2.19245 A51 2.09773 0.00001 0.00001 -0.00001 0.00001 2.09774 A52 1.93197 0.00000 -0.00004 0.00004 0.00000 1.93197 A53 2.10065 0.00000 0.00002 -0.00002 0.00000 2.10065 A54 2.25057 -0.00000 0.00002 -0.00002 -0.00001 2.25056 A55 1.99678 0.00000 0.00001 -0.00000 0.00000 1.99678 A56 2.07862 -0.00000 0.00000 -0.00001 -0.00000 2.07861 A57 2.20777 -0.00000 -0.00001 0.00001 0.00000 2.20777 A58 2.11627 -0.00000 0.00001 -0.00001 0.00000 2.11627 A59 2.08750 0.00000 -0.00000 0.00000 -0.00000 2.08750 A60 2.07942 0.00000 -0.00000 0.00000 -0.00000 2.07942 A61 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A62 2.10093 0.00000 -0.00001 0.00002 0.00000 2.10093 A63 2.07576 -0.00000 0.00001 -0.00001 -0.00000 2.07576 A64 2.08703 -0.00000 0.00001 -0.00001 0.00000 2.08703 A65 2.10226 -0.00000 0.00001 -0.00001 0.00000 2.10227 A66 2.09389 0.00000 -0.00002 0.00002 -0.00001 2.09388 A67 2.10016 0.00001 -0.00003 0.00002 -0.00000 2.10016 A68 2.09089 -0.00000 0.00001 -0.00001 -0.00000 2.09089 A69 2.09213 -0.00000 0.00002 -0.00001 0.00001 2.09214 A70 2.08725 -0.00000 0.00002 -0.00002 0.00000 2.08725 A71 2.09342 0.00000 -0.00002 0.00002 -0.00001 2.09341 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10603 -0.00000 -0.00001 0.00001 -0.00000 2.10602 A74 2.07846 0.00000 -0.00001 0.00000 -0.00001 2.07845 A75 2.09870 -0.00000 0.00002 -0.00001 0.00001 2.09871 A76 3.14173 -0.00000 -0.00007 0.00002 -0.00005 3.14168 A77 3.14185 -0.00002 -0.00000 -0.00066 -0.00066 3.14119 D1 0.00855 0.00000 0.00006 -0.00006 -0.00000 0.00855 D2 3.13739 0.00000 0.00007 -0.00005 0.00002 3.13741 D3 -0.00965 -0.00000 -0.00006 0.00008 0.00002 -0.00963 D4 3.12827 0.00000 0.00004 0.00004 0.00008 3.12835 D5 -0.89858 -0.00000 0.00028 -0.00003 0.00024 -0.89834 D6 1.64382 -0.00000 0.00027 -0.00003 0.00023 1.64405 D7 2.86315 0.00000 0.00026 -0.00000 0.00026 2.86341 D8 -0.00676 0.00000 -0.00007 0.00025 0.00018 -0.00658 D9 3.13466 -0.00000 -0.00002 -0.00002 -0.00003 3.13463 D10 0.00543 0.00000 0.00012 -0.00018 -0.00007 0.00536 D11 -3.13141 -0.00000 0.00002 -0.00009 -0.00007 -3.13148 D12 -0.00146 0.00001 0.00008 0.00009 0.00016 -0.00130 D13 3.13357 0.00001 -0.00009 0.00016 0.00007 3.13364 D14 0.00519 -0.00001 -0.00000 -0.00021 -0.00022 0.00497 D15 -3.13624 -0.00000 -0.00006 0.00005 -0.00001 -3.13624 D16 -0.00267 -0.00001 -0.00013 0.00007 -0.00006 -0.00273 D17 3.13441 -0.00000 -0.00004 -0.00002 -0.00006 3.13435 D18 -3.13683 -0.00001 0.00007 -0.00002 0.00004 -3.13679 D19 0.00025 -0.00000 0.00015 -0.00010 0.00005 0.00030 D20 -0.82679 0.00000 -0.00020 -0.00006 -0.00026 -0.82705 D21 -2.98015 0.00000 -0.00021 -0.00007 -0.00028 -2.98042 D22 1.22611 -0.00000 -0.00021 -0.00010 -0.00030 1.22581 D23 2.30670 -0.00000 -0.00041 0.00004 -0.00038 2.30633 D24 0.15334 -0.00000 -0.00041 0.00002 -0.00039 0.15296 D25 -1.92358 -0.00000 -0.00041 -0.00000 -0.00042 -1.92400 D26 -0.00488 -0.00000 -0.00004 0.00002 -0.00002 -0.00491 D27 -3.13448 -0.00000 -0.00005 0.00001 -0.00004 -3.13452 D28 -0.00288 0.00000 -0.00001 0.00005 0.00004 -0.00284 D29 -3.13777 0.00000 -0.00001 0.00003 0.00001 -3.13776 D30 1.20841 0.00000 -0.00011 -0.00002 -0.00013 1.20828 D31 -1.29118 0.00000 -0.00007 -0.00006 -0.00014 -1.29132 D32 -2.59521 -0.00000 -0.00007 -0.00007 -0.00014 -2.59535 D33 -2.96576 0.00000 -0.00011 0.00002 -0.00009 -2.96585 D34 0.81784 0.00000 -0.00008 -0.00003 -0.00010 0.81774 D35 -0.48619 -0.00000 -0.00007 -0.00003 -0.00011 -0.48630 D36 -0.86350 0.00000 -0.00009 -0.00001 -0.00010 -0.86360 D37 2.92010 0.00000 -0.00006 -0.00005 -0.00011 2.91998 D38 1.61607 -0.00000 -0.00006 -0.00006 -0.00012 1.61595 D39 -0.04068 -0.00000 0.00005 -0.00004 0.00001 -0.04066 D40 -2.56005 -0.00001 0.00002 -0.00012 -0.00010 -2.56015 D41 2.45012 0.00000 0.00004 -0.00001 0.00003 2.45015 D42 -0.06926 -0.00000 0.00000 -0.00008 -0.00008 -0.06934 D43 0.07515 -0.00000 0.00013 -0.00011 0.00003 0.07518 D44 2.66985 -0.00000 0.00005 -0.00008 -0.00002 2.66982 D45 -2.39652 -0.00000 0.00010 -0.00007 0.00003 -2.39650 D46 0.19817 -0.00000 0.00002 -0.00005 -0.00002 0.19814 D47 -2.86830 -0.00000 -0.00005 -0.00010 -0.00015 -2.86846 D48 0.28798 -0.00000 -0.00004 -0.00008 -0.00012 0.28786 D49 -0.28011 0.00000 -0.00001 -0.00003 -0.00004 -0.28016 D50 2.87616 0.00000 0.00001 -0.00001 -0.00001 2.87616 D51 2.30134 0.00000 -0.00002 -0.00013 -0.00015 2.30119 D52 -0.82556 0.00000 -0.00000 -0.00011 -0.00012 -0.82568 D53 0.05961 0.00000 0.00012 0.00008 0.00021 0.05982 D54 3.06470 0.00000 0.00008 0.00015 0.00023 3.06493 D55 -2.48584 -0.00000 0.00010 -0.00001 0.00009 -2.48575 D56 0.51925 0.00000 0.00006 0.00005 0.00011 0.51937 D57 1.22663 0.00000 0.00012 0.00007 0.00019 1.22682 D58 -2.05147 0.00000 0.00008 0.00014 0.00022 -2.05125 D59 -0.20747 0.00000 -0.00002 0.00013 0.00011 -0.20736 D60 -2.55957 0.00000 -0.00002 0.00011 0.00008 -2.55949 D61 2.32212 0.00000 -0.00003 0.00003 0.00000 2.32212 D62 -0.02998 -0.00000 -0.00003 0.00001 -0.00003 -0.03001 D63 3.13364 0.00000 -0.00007 0.00012 0.00006 3.13370 D64 -0.21033 -0.00000 0.00004 -0.00004 0.00001 -0.21032 D65 -0.02273 0.00000 -0.00009 0.00011 0.00002 -0.02271 D66 2.91648 -0.00000 0.00003 -0.00005 -0.00003 2.91645 D67 -2.83410 -0.00000 -0.00000 -0.00007 -0.00007 -2.83416 D68 0.50733 -0.00000 -0.00014 0.00005 -0.00009 0.50723 D69 0.50577 0.00000 -0.00012 0.00009 -0.00003 0.50574 D70 -2.43599 -0.00000 -0.00026 0.00020 -0.00005 -2.43605 D71 -0.26999 -0.00000 0.00018 -0.00008 0.00010 -0.26989 D72 2.65679 -0.00000 0.00032 -0.00020 0.00012 2.65691 D73 2.74774 0.00000 -0.00019 0.00007 -0.00012 2.74762 D74 -0.25182 -0.00000 -0.00015 -0.00000 -0.00015 -0.25196 D75 -0.11729 0.00000 -0.00036 0.00004 -0.00031 -0.11761 D76 3.01084 0.00000 -0.00035 0.00006 -0.00029 3.01055 D77 1.20294 -0.00000 -0.00032 -0.00001 -0.00033 1.20261 D78 -1.95212 -0.00000 -0.00031 0.00000 -0.00031 -1.95242 D79 -2.73386 0.00000 -0.00030 0.00001 -0.00028 -2.73415 D80 0.39427 -0.00000 -0.00029 0.00003 -0.00026 0.39401 D81 0.00927 0.00000 0.00005 -0.00009 -0.00004 0.00922 D82 -3.13961 0.00000 0.00006 -0.00007 -0.00001 -3.13962 D83 -3.12826 -0.00000 -0.00006 -0.00005 -0.00010 -3.12836 D84 0.00605 -0.00000 -0.00005 -0.00002 -0.00007 0.00598 D85 -3.02637 -0.00000 -0.00047 -0.00021 -0.00068 -3.02705 D86 0.11619 -0.00000 -0.00044 -0.00024 -0.00068 0.11551 D87 0.12281 -0.00000 -0.00048 -0.00023 -0.00072 0.12210 D88 -3.01781 -0.00000 -0.00044 -0.00027 -0.00071 -3.01852 D89 -3.13386 -0.00000 -0.00000 -0.00002 -0.00003 -3.13389 D90 0.01585 -0.00000 -0.00005 -0.00003 -0.00008 0.01577 D91 0.00677 -0.00000 -0.00004 0.00001 -0.00003 0.00674 D92 -3.12671 -0.00000 -0.00008 0.00000 -0.00008 -3.12679 D93 3.13533 0.00000 -0.00001 0.00002 0.00002 3.13535 D94 -0.00495 0.00000 -0.00000 0.00002 0.00001 -0.00493 D95 -0.00531 0.00000 0.00003 -0.00001 0.00002 -0.00529 D96 3.13759 -0.00000 0.00003 -0.00002 0.00002 3.13761 D97 -0.00348 -0.00000 0.00002 -0.00001 0.00001 -0.00347 D98 -3.14111 -0.00000 -0.00001 -0.00000 -0.00001 -3.14111 D99 3.13011 0.00000 0.00007 0.00000 0.00007 3.13018 D100 -0.00751 0.00000 0.00004 0.00001 0.00005 -0.00746 D101 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D102 -3.14075 0.00000 -0.00001 0.00003 0.00002 -3.14073 D103 3.13632 0.00000 0.00003 -0.00000 0.00003 3.13635 D104 -0.00311 0.00000 0.00002 0.00002 0.00004 -0.00307 D105 0.00276 -0.00000 -0.00001 -0.00001 -0.00002 0.00274 D106 -3.14014 -0.00000 -0.00002 0.00001 -0.00001 -3.14015 D107 -3.14100 -0.00000 0.00000 -0.00003 -0.00003 -3.14103 D108 -0.00071 -0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D109 0.00060 0.00000 -0.00001 0.00001 0.00000 0.00061 D110 3.14087 0.00000 -0.00001 0.00002 0.00001 3.14088 D111 -3.13968 -0.00000 0.00000 -0.00001 -0.00001 -3.13969 D112 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003086 0.000006 NO RMS Displacement 0.000592 0.000004 NO Predicted change in Energy=-2.760268D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629617 5.306459 7.291523 2 9 0 -1.108274 7.934110 3.830884 3 9 0 3.897504 9.618426 3.888931 4 8 0 3.107505 5.624313 4.902673 5 1 0 3.250108 5.387544 3.964586 6 7 0 5.262055 7.453533 0.954383 7 7 0 4.346809 6.051662 2.458883 8 7 0 4.951943 7.083621 3.085278 9 7 0 2.052038 7.542449 8.479715 10 7 0 -0.384156 9.407930 15.451804 11 6 0 4.556278 6.319275 1.182504 12 6 0 5.489198 7.908660 2.174914 13 6 0 4.938022 7.167156 4.537750 14 6 0 3.536469 6.925113 5.063777 15 6 0 2.419828 8.007506 4.926321 16 6 0 1.063431 7.515647 4.590416 17 6 0 0.121108 8.369303 4.146855 18 6 0 0.353637 9.799826 4.248695 19 6 0 1.642635 10.184872 4.199307 20 6 0 2.664905 9.345925 4.365428 21 6 0 3.071975 7.576942 6.296436 22 6 0 2.289209 6.918981 7.363319 23 6 0 0.994500 5.527751 8.868139 24 6 0 1.318092 6.766628 9.350240 25 6 0 0.951920 7.318243 10.668456 26 6 0 0.326173 6.525502 11.639984 27 6 0 -0.020940 7.058113 12.871215 28 6 0 0.260961 8.401574 13.147392 29 6 0 0.890418 9.202910 12.188753 30 6 0 1.231742 8.659593 10.959257 31 6 0 -0.096216 8.958910 14.423937 32 1 0 4.186790 5.674526 0.398314 33 1 0 6.020452 8.809867 2.444729 34 1 0 0.830455 6.465649 4.717239 35 1 0 -0.477061 10.438463 4.543869 36 1 0 3.701251 8.368677 6.690745 37 1 0 0.423296 4.742791 9.341725 38 1 0 0.112628 5.480975 11.441157 39 1 0 -0.504470 6.441201 13.620081 40 1 0 1.106954 10.242052 12.409745 41 1 0 1.718900 9.270643 10.208873 42 1 0 5.327698 8.140314 4.825364 43 1 0 5.579614 6.382363 4.947403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135818 0.000000 3 F 5.942558 5.281866 0.000000 4 O 2.826975 4.925109 4.195797 0.000000 5 H 3.701496 5.049591 4.280795 0.977958 0.000000 6 N 7.613401 7.006162 3.893628 4.855629 4.168641 7 N 5.594003 5.931605 3.868942 2.773196 1.977612 8 N 5.647003 6.164859 2.860583 2.972281 2.558535 9 N 2.567078 5.634945 5.365698 4.193863 5.144451 10 N 9.352407 11.736365 12.331948 11.738467 12.701478 11 C 6.849179 6.458232 4.317769 4.052355 3.211571 12 C 6.917189 6.802170 2.897351 4.281515 3.817391 13 C 4.689456 6.135599 2.740870 2.421637 2.518847 14 C 3.349474 4.910371 2.960497 1.379147 1.911633 15 C 3.676176 3.694980 2.419663 2.480538 2.911786 16 C 3.535118 2.338441 3.598017 2.802301 3.114810 17 C 4.641719 1.341869 3.985975 4.126113 4.326055 18 C 5.574699 2.406791 3.566698 5.044442 5.285688 19 C 5.775888 3.573397 2.345555 4.841412 5.064921 20 C 5.094227 4.063968 1.349299 3.786150 4.021433 21 C 2.868046 4.866313 3.262703 2.399291 3.203548 22 C 1.743686 5.005146 4.684548 2.898370 3.849676 23 C 1.714077 5.965414 7.067783 4.494333 5.399282 24 C 2.543119 6.141137 6.679222 4.928259 5.885561 25 C 3.988762 7.167712 7.741400 6.384372 7.345144 26 C 4.700441 8.063738 9.077412 7.344339 8.291928 27 C 6.076643 9.147527 10.128713 8.679897 9.634240 28 C 6.763443 9.428184 10.021191 9.153763 10.116487 29 C 6.301714 8.686691 8.837548 8.414796 9.368141 30 C 4.985387 7.537620 7.616768 7.029483 7.981575 31 C 8.196964 10.690522 11.285881 10.584792 11.547751 32 H 7.361449 6.702683 5.274698 4.632130 3.698382 33 H 7.419212 7.314856 2.691913 4.967344 4.658011 34 H 2.934164 2.588567 4.475812 2.434582 2.753819 35 H 6.190732 2.679284 4.498691 6.012812 6.303899 36 H 3.745635 5.612414 3.074174 3.328854 4.064804 37 H 2.444640 6.549779 8.097833 5.261867 6.109026 38 H 4.421671 8.088556 9.406376 7.193164 8.108737 39 H 6.774408 9.920773 11.143043 9.471370 10.413242 40 H 7.129477 9.155910 8.987789 9.037801 9.973969 41 H 4.922769 7.103379 6.693948 6.586327 7.510937 42 H 5.271478 6.515616 2.259906 3.356412 3.554584 43 H 4.717515 6.955745 3.797626 2.586110 2.717019 6 7 8 9 10 6 N 0.000000 7 N 2.250874 0.000000 8 N 2.184884 1.350369 0.000000 9 N 8.181854 6.613534 6.141654 0.000000 10 N 15.680388 14.228933 13.667747 7.617420 0.000000 11 C 1.355249 1.320848 2.088379 7.811316 15.413001 12 C 1.322283 2.198665 1.340931 7.190180 14.595201 13 C 3.609367 2.432190 1.454939 4.899880 12.347599 14 C 4.488206 2.864444 2.437857 3.775350 11.377468 15 C 4.915428 3.691454 3.264140 3.602520 10.982226 16 C 5.554551 4.179385 4.191969 4.013067 11.119621 17 C 6.120445 5.106590 5.110468 4.815169 11.363798 18 C 6.360044 5.761735 5.465869 5.087420 11.234214 19 C 5.575836 5.236894 4.670154 5.046969 11.459939 20 C 4.686317 4.161236 3.462275 4.533816 11.498189 21 C 5.774878 4.321862 3.753555 2.410014 9.955808 22 C 7.085056 5.388826 5.041715 1.300501 8.874984 23 C 9.195009 7.251966 7.177991 2.308304 7.765380 24 C 9.301457 7.561422 7.249490 1.377821 6.863177 25 C 10.628208 8.973661 8.576702 2.459902 5.388163 26 C 11.807042 10.034075 9.741265 3.741670 4.831451 27 C 13.041368 11.336085 10.977011 4.880276 3.508989 28 C 13.212842 11.681629 11.179823 5.072797 2.596005 29 C 12.181240 10.795710 10.191203 4.226518 3.509141 30 C 10.853365 9.421322 8.850036 2.840604 4.832608 31 C 14.574159 13.090266 12.552521 6.477278 1.158032 32 H 2.151807 2.100901 3.129023 8.564773 16.169088 33 H 2.153123 3.226294 2.128835 7.333192 14.510709 34 H 5.896955 4.199560 4.475695 4.099754 11.196569 35 H 7.398086 6.845503 6.546490 5.502193 10.956901 36 H 6.014936 4.867644 4.026784 2.569624 9.722486 37 H 10.055308 8.029983 8.070394 3.351709 7.729719 38 H 11.848207 9.946618 9.788164 4.096478 5.634985 39 H 13.953405 12.176164 11.881380 5.845669 3.488720 40 H 12.500641 11.272785 10.569073 4.860677 3.489024 41 H 10.074792 8.793753 8.122884 2.467311 5.650665 42 H 3.931981 3.305275 2.070191 4.943852 12.130678 43 H 4.146379 2.796766 2.086443 5.125116 12.452431 11 12 13 14 15 11 C 0.000000 12 C 2.093170 0.000000 13 C 3.481711 2.537049 0.000000 14 C 4.058489 3.622988 1.516456 0.000000 15 C 4.629331 4.123232 2.682997 1.561203 0.000000 16 C 5.024455 5.057323 3.890588 2.586255 1.481408 17 C 5.714956 5.737345 4.980022 3.819833 2.454094 18 C 6.259229 5.852441 5.294440 4.365633 2.817931 19 C 5.703793 4.906664 4.481152 3.867809 2.423531 20 C 4.782145 3.852365 3.153378 2.666018 1.471744 21 C 5.471488 4.789566 2.596735 1.469722 1.577306 22 C 6.610728 6.175673 3.880932 2.616025 2.672247 23 C 8.507746 8.406562 6.082045 4.784077 4.870181 24 C 8.797607 8.377808 6.035261 4.829087 4.724898 25 C 10.196697 9.647577 7.314191 6.184406 5.966737 26 C 11.282518 10.870028 8.492502 7.328860 7.187002 27 C 12.574688 12.062168 9.697929 8.580730 8.365407 28 C 12.881936 12.164403 9.875455 8.846113 8.508937 29 C 11.953719 11.095081 8.891863 7.934433 7.517380 30 C 10.588415 9.790532 7.563044 6.563298 6.183291 31 C 14.281069 13.503275 11.237910 10.244282 9.871188 32 H 1.080359 3.137503 4.463992 4.873749 5.391456 33 H 3.152787 1.080373 2.872437 4.072086 4.445962 34 H 5.137853 5.499962 4.170903 2.766534 2.224218 35 H 7.321269 6.899862 6.326501 5.359324 3.801025 36 H 5.939010 4.878637 2.758377 2.181297 2.210358 37 H 9.281150 9.330020 7.024135 5.723218 5.842970 38 H 11.211099 10.984736 8.589800 7.381003 7.358642 39 H 13.428304 13.002666 10.613032 9.474898 9.305175 40 H 12.382930 11.375436 9.279028 8.418306 7.919499 41 H 9.911439 8.978566 6.851937 5.939452 5.476511 42 H 4.145082 2.665451 1.087017 2.177626 2.912652 43 H 3.902008 3.166142 1.093323 2.117206 3.553278 16 17 18 19 20 16 C 0.000000 17 C 1.346644 0.000000 18 C 2.416206 1.452871 0.000000 19 C 2.759204 2.369406 1.346186 0.000000 20 C 2.442387 2.733581 2.358307 1.332840 0.000000 21 C 2.636002 3.735793 4.064950 3.638991 2.650245 22 C 3.089908 4.141225 4.663324 4.592937 3.875379 23 C 4.717562 5.579225 6.324601 6.626224 6.135398 24 C 4.825122 5.574635 6.013004 6.190463 5.771918 25 C 6.082267 6.657797 6.908656 7.109468 6.839151 26 C 7.156839 7.719368 8.084127 8.395697 8.145160 27 C 8.364020 8.823483 9.055669 9.367288 9.208489 28 C 8.640061 9.001682 9.008358 9.228077 9.153887 29 C 7.785339 8.121506 7.980536 8.084635 8.023321 30 C 6.472950 6.908445 6.863151 6.942063 6.782595 31 C 10.006294 10.296275 10.219836 10.443641 10.437776 32 H 5.542456 6.151679 6.821774 6.423667 5.615452 33 H 5.554371 6.155777 6.028857 4.912684 3.903350 34 H 1.082986 2.110074 3.400533 3.841941 3.432924 35 H 3.304260 2.190171 1.088597 2.162439 3.331280 36 H 3.478093 4.391902 4.383870 3.707253 2.726927 37 H 5.538361 6.342680 7.177563 7.586007 7.139832 38 H 7.209478 7.845340 8.392977 8.769946 8.456826 39 H 9.227545 9.687669 9.991975 10.362244 10.204458 40 H 8.281128 8.529621 8.207666 8.228093 8.242651 41 H 5.922559 6.333516 6.137402 6.079187 5.920004 42 H 4.316177 5.255606 5.275207 4.260499 2.958971 43 H 4.669870 5.863796 6.283159 5.524358 4.197253 21 22 23 24 25 21 C 0.000000 22 C 1.477794 0.000000 23 C 3.889568 2.424102 0.000000 24 C 3.613645 2.216785 1.368192 0.000000 25 C 4.865812 3.587713 2.539452 1.475146 0.000000 26 C 6.099054 4.722097 3.020811 2.506985 1.401379 27 C 7.284437 5.974367 4.404287 3.778258 2.422038 28 C 7.451001 6.306138 5.206625 4.267193 2.792159 29 C 6.490174 5.518855 4.954200 3.765040 2.422200 30 C 5.128401 4.132644 3.773261 2.485902 1.400745 31 C 8.831961 7.726829 6.620378 5.705153 4.230131 32 H 6.296812 7.325351 9.052634 9.463566 10.892291 33 H 5.004925 6.456791 8.791625 8.600762 9.774695 34 H 2.958588 3.055358 4.258700 4.668305 6.013206 35 H 4.884204 5.290398 6.706705 6.309212 7.020565 36 H 1.085501 2.132566 4.487583 3.913939 4.948174 37 H 4.931704 3.483034 1.080149 2.212838 2.944930 38 H 6.294360 4.840881 2.720351 2.734590 2.162644 39 H 8.229012 6.868769 5.065793 4.653942 3.406223 40 H 6.952458 6.156862 5.897479 4.635054 3.406580 41 H 4.472874 3.735338 4.041233 2.677310 2.147404 42 H 2.751314 4.143101 6.476582 6.199876 7.346085 43 H 3.087906 4.117205 6.093094 6.139479 7.417674 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.407525 1.400224 0.000000 29 C 2.790704 2.428266 1.399051 0.000000 30 C 2.416152 2.790973 2.407680 1.386850 0.000000 31 C 3.721596 2.455533 1.437973 2.455408 3.722508 32 H 11.916529 13.236032 13.615723 12.740879 11.365582 33 H 11.054224 12.176973 12.160816 11.018972 9.769930 34 H 6.941346 8.219684 8.668310 7.957368 6.628515 35 H 8.143176 8.998861 8.872103 7.863895 6.873252 36 H 6.267648 7.332836 7.316076 6.230956 4.939970 37 H 2.910238 4.244450 5.281680 5.311914 4.314086 38 H 1.084514 2.133137 3.385726 3.875133 3.404153 39 H 2.148920 1.084058 2.156938 3.409024 3.875006 40 H 3.874906 3.409188 2.155734 1.084225 2.150270 41 H 3.394638 3.874325 3.393488 2.147299 1.083412 42 H 8.605924 9.721872 9.746601 8.662451 7.393995 43 H 8.509394 9.726749 9.980236 9.076409 7.760939 31 32 33 34 35 31 C 0.000000 32 H 15.028287 0.000000 33 H 13.451293 4.168992 0.000000 34 H 10.064544 5.526660 6.131536 0.000000 35 H 9.997493 7.850620 7.019714 4.186037 0.000000 36 H 8.635473 6.862134 4.858189 3.969598 5.133360 37 H 6.623777 9.747647 9.769229 4.951756 7.501384 38 H 4.586570 11.772028 11.265861 6.833442 8.514518 39 H 2.674269 14.050296 13.155747 9.002400 9.917484 40 H 2.674143 13.214468 11.202463 8.573932 8.026188 41 H 4.599846 10.736369 8.888060 6.230198 6.186948 42 H 11.055386 5.194281 2.568196 4.800145 6.249477 43 H 11.342766 4.809907 3.514326 4.755463 7.300555 36 37 38 39 40 36 H 0.000000 37 H 5.560552 0.000000 38 H 6.616907 2.247008 0.000000 39 H 8.331803 4.695707 2.459787 0.000000 40 H 6.553386 6.334194 4.959305 4.302101 0.000000 41 H 4.137691 4.788735 4.296536 4.958372 2.482327 42 H 2.485383 7.482904 8.833899 10.688695 8.930555 43 H 3.242366 6.970358 8.536351 10.594096 9.517796 41 42 43 41 H 0.000000 42 H 6.579000 0.000000 43 H 7.136550 1.780098 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276605 0.0637651 0.0618740 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2900229845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000067 -0.000092 0.000045 Rot= 1.000000 0.000002 -0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1934 29. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 358. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3326 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387481 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001778 -0.000009389 0.000006558 2 9 0.000007092 0.000005718 0.000000077 3 9 0.000001954 0.000003724 -0.000000502 4 8 0.000000958 -0.000014423 -0.000013315 5 1 -0.000002428 0.000008899 0.000016009 6 7 0.000031255 0.000008699 -0.000009422 7 7 -0.000001792 -0.000011061 -0.000001984 8 7 0.000000164 0.000004065 -0.000014457 9 7 0.000000915 0.000002589 -0.000005069 10 7 0.000010713 -0.000002713 0.000013566 11 6 -0.000016332 0.000009460 0.000024105 12 6 -0.000016653 0.000007615 -0.000010592 13 6 0.000012749 -0.000005977 0.000000288 14 6 -0.000016779 0.000021099 0.000004677 15 6 0.000014523 -0.000017103 -0.000021953 16 6 -0.000000739 0.000013939 0.000002827 17 6 -0.000016794 -0.000011874 -0.000000550 18 6 0.000004810 0.000007391 0.000006389 19 6 0.000005811 0.000011238 -0.000006355 20 6 -0.000009944 -0.000006187 0.000011631 21 6 0.000009579 -0.000001509 0.000007197 22 6 -0.000001444 0.000012032 -0.000004245 23 6 -0.000001258 -0.000003101 -0.000008467 24 6 -0.000002498 -0.000006454 0.000007130 25 6 0.000001108 -0.000003515 -0.000001971 26 6 -0.000003874 -0.000007234 -0.000004483 27 6 -0.000002191 -0.000005220 0.000008588 28 6 0.000010880 -0.000004896 0.000004412 29 6 0.000004148 0.000005075 -0.000000178 30 6 0.000002176 0.000001754 0.000003754 31 6 -0.000020968 -0.000005996 -0.000020680 32 1 0.000000700 0.000003669 0.000002432 33 1 -0.000000703 -0.000000146 0.000003734 34 1 0.000002118 0.000001190 -0.000001636 35 1 -0.000000812 -0.000001173 0.000002374 36 1 -0.000000862 -0.000002765 0.000000165 37 1 0.000001299 0.000000754 -0.000000410 38 1 -0.000002498 0.000001588 0.000000657 39 1 0.000000790 -0.000003426 -0.000002610 40 1 0.000001052 -0.000004504 0.000000545 41 1 -0.000000954 -0.000001930 0.000002732 42 1 -0.000000092 -0.000002764 0.000000614 43 1 -0.000003401 0.000002860 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031255 RMS 0.000008500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023667 RMS 0.000004141 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. 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= -2.10D-08 DEPred=-2.76D-08 R= 7.62D-01 Trust test= 7.62D-01 RLast= 2.14D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00209 0.00712 0.01053 0.01151 Eigenvalues --- 0.01443 0.01472 0.01570 0.01710 0.01784 Eigenvalues --- 0.01788 0.01817 0.01869 0.02014 0.02085 Eigenvalues --- 0.02094 0.02112 0.02145 0.02150 0.02180 Eigenvalues --- 0.02182 0.02206 0.02207 0.02213 0.02329 Eigenvalues --- 0.02376 0.02436 0.02487 0.02508 0.02517 Eigenvalues --- 0.02610 0.02739 0.02917 0.03439 0.04529 Eigenvalues --- 0.04908 0.05689 0.05884 0.06069 0.06847 Eigenvalues --- 0.08345 0.09003 0.09221 0.11022 0.12587 Eigenvalues --- 0.12855 0.15384 0.15817 0.15982 0.15990 Eigenvalues --- 0.16000 0.16002 0.16007 0.16050 0.16162 Eigenvalues --- 0.16377 0.17395 0.17799 0.20402 0.21056 Eigenvalues --- 0.22009 0.22420 0.22828 0.23140 0.23500 Eigenvalues --- 0.23708 0.24066 0.24280 0.24586 0.24700 Eigenvalues --- 0.24997 0.25097 0.25968 0.26487 0.26848 Eigenvalues --- 0.29393 0.30185 0.30402 0.31264 0.33062 Eigenvalues --- 0.33383 0.34224 0.34329 0.34640 0.34960 Eigenvalues --- 0.35037 0.35179 0.35245 0.35293 0.35404 Eigenvalues --- 0.35438 0.35553 0.35568 0.35684 0.35802 Eigenvalues --- 0.35954 0.35984 0.38149 0.39870 0.41888 Eigenvalues --- 0.42499 0.44367 0.45340 0.45774 0.46483 Eigenvalues --- 0.47142 0.47971 0.48071 0.48540 0.50123 Eigenvalues --- 0.50790 0.51843 0.51879 0.52022 0.54738 Eigenvalues --- 0.55394 0.55542 0.57437 0.58539 0.61090 Eigenvalues --- 0.64276 0.68942 1.30371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.76753989D-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: 1.38481 -0.16443 -0.25825 0.03787 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050743 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29509 0.00001 -0.00001 0.00002 0.00000 3.29509 R2 3.23914 -0.00000 0.00000 -0.00001 -0.00001 3.23913 R3 2.53576 -0.00001 -0.00001 -0.00001 -0.00002 2.53574 R4 2.54981 0.00000 0.00002 0.00000 0.00002 2.54983 R5 1.84807 -0.00002 0.00002 -0.00002 0.00001 1.84808 R6 2.60621 0.00001 -0.00001 0.00001 -0.00000 2.60621 R7 2.56105 0.00002 -0.00002 0.00002 0.00000 2.56105 R8 2.49875 -0.00001 -0.00001 -0.00001 -0.00002 2.49874 R9 2.55183 -0.00001 0.00002 -0.00000 0.00002 2.55185 R10 2.49604 -0.00001 0.00001 -0.00001 -0.00000 2.49604 R11 2.53399 0.00000 0.00002 0.00000 0.00002 2.53401 R12 2.74944 0.00000 -0.00001 0.00000 -0.00001 2.74943 R13 2.45759 0.00000 -0.00000 -0.00000 -0.00000 2.45759 R14 2.60370 0.00001 0.00000 0.00001 0.00001 2.60371 R15 2.18836 0.00001 -0.00000 0.00000 0.00000 2.18836 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86569 0.00001 0.00001 0.00001 0.00002 2.86571 R19 2.05416 -0.00000 0.00000 -0.00000 -0.00000 2.05416 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00001 2.06607 R21 2.95025 -0.00001 0.00001 -0.00004 -0.00003 2.95022 R22 2.77737 -0.00000 -0.00001 -0.00000 -0.00001 2.77736 R23 2.79946 -0.00000 -0.00000 0.00001 0.00000 2.79946 R24 2.78119 -0.00000 -0.00003 0.00001 -0.00002 2.78117 R25 2.98068 0.00000 0.00002 0.00003 0.00005 2.98072 R26 2.54479 -0.00000 0.00001 -0.00000 0.00000 2.54479 R27 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04655 R28 2.74553 0.00001 -0.00000 0.00001 0.00001 2.74554 R29 2.54392 0.00000 0.00001 -0.00000 0.00000 2.54393 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51870 0.00000 0.00001 -0.00000 0.00001 2.51871 R32 2.79263 0.00000 -0.00001 0.00000 -0.00001 2.79262 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58551 0.00000 0.00000 -0.00000 0.00000 2.58551 R35 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R36 2.78762 0.00000 0.00000 0.00000 0.00000 2.78763 R37 2.64822 0.00000 0.00000 0.00000 0.00001 2.64823 R38 2.64702 0.00001 0.00001 0.00001 0.00002 2.64704 R39 2.61854 0.00000 -0.00001 0.00000 -0.00001 2.61853 R40 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R41 2.64604 0.00000 0.00001 0.00000 0.00001 2.64605 R42 2.04857 -0.00000 0.00000 -0.00000 0.00000 2.04857 R43 2.64382 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71737 -0.00001 -0.00001 -0.00000 -0.00001 2.71736 R45 2.62077 -0.00000 -0.00001 -0.00000 -0.00001 2.62075 R46 2.04889 -0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04735 -0.00000 -0.00000 -0.00000 -0.00001 2.04735 A1 1.55369 0.00000 0.00001 0.00000 0.00001 1.55370 A2 1.87030 -0.00001 0.00003 -0.00002 0.00001 1.87031 A3 1.79483 -0.00001 0.00004 -0.00002 0.00002 1.79485 A4 1.79502 -0.00001 0.00003 -0.00002 0.00001 1.79503 A5 1.91221 0.00001 -0.00003 0.00002 -0.00001 1.91220 A6 2.09748 -0.00001 -0.00002 -0.00001 -0.00003 2.09745 A7 2.27347 -0.00000 0.00005 -0.00000 0.00004 2.27352 A8 1.94935 0.00000 -0.00000 0.00001 0.00000 1.94935 A9 1.99853 0.00001 -0.00004 0.00002 -0.00002 1.99852 A10 2.15964 -0.00001 0.00003 -0.00001 0.00002 2.15966 A11 2.12501 -0.00001 0.00001 -0.00001 -0.00000 2.12500 A12 1.92417 0.00000 -0.00001 -0.00000 -0.00001 1.92416 A13 2.21694 0.00000 0.00001 0.00001 0.00002 2.21696 A14 2.14207 -0.00000 0.00000 -0.00001 -0.00001 2.14206 A15 1.92407 0.00000 -0.00001 -0.00001 -0.00002 1.92405 A16 1.88821 -0.00000 0.00002 0.00000 0.00002 1.88823 A17 1.90416 0.00000 -0.00001 0.00001 0.00000 1.90416 A18 1.96322 -0.00000 0.00000 0.00000 0.00001 1.96323 A19 1.87321 -0.00000 -0.00001 -0.00000 -0.00001 1.87320 A20 1.91040 0.00000 0.00000 -0.00000 0.00000 1.91040 A21 1.97958 0.00000 0.00002 -0.00001 0.00001 1.97958 A22 2.00553 -0.00000 -0.00001 0.00000 -0.00001 2.00552 A23 2.00202 -0.00000 0.00000 -0.00001 -0.00000 2.00202 A24 2.11747 -0.00000 -0.00002 0.00002 -0.00000 2.11747 A25 2.10858 -0.00000 -0.00000 -0.00001 -0.00001 2.10857 A26 2.03159 0.00000 0.00000 0.00002 0.00003 2.03162 A27 2.14713 0.00000 0.00001 0.00006 0.00007 2.14720 A28 1.94765 -0.00000 0.00000 -0.00001 -0.00001 1.94764 A29 2.07704 0.00000 0.00000 -0.00003 -0.00003 2.07701 A30 2.10650 0.00000 -0.00001 -0.00003 -0.00004 2.10645 A31 2.10009 0.00001 -0.00002 0.00001 -0.00000 2.10008 A32 2.08556 -0.00000 0.00001 -0.00001 -0.00000 2.08555 A33 2.09745 -0.00000 0.00000 0.00000 0.00001 2.09746 A34 2.10955 0.00000 0.00001 0.00002 0.00003 2.10958 A35 2.07426 0.00000 -0.00003 0.00001 -0.00002 2.07425 A36 2.08183 -0.00001 0.00001 -0.00002 -0.00000 2.08183 A37 2.01784 0.00000 0.00002 0.00000 0.00002 2.01786 A38 2.06521 -0.00000 -0.00002 -0.00001 -0.00003 2.06518 A39 2.18074 0.00000 0.00001 0.00001 0.00003 2.18076 A40 2.15291 -0.00001 -0.00003 -0.00000 -0.00003 2.15288 A41 2.06050 0.00000 -0.00001 0.00001 0.00001 2.06051 A42 2.12883 -0.00001 -0.00001 -0.00001 -0.00002 2.12880 A43 2.08541 0.00001 0.00002 0.00000 0.00002 2.08543 A44 2.18393 0.00000 -0.00002 0.00001 -0.00001 2.18393 A45 2.03189 0.00000 0.00002 0.00001 0.00003 2.03192 A46 2.12898 -0.00000 0.00003 -0.00002 0.00001 2.12899 A47 1.93491 0.00000 0.00001 0.00001 0.00002 1.93492 A48 1.94933 -0.00000 -0.00002 -0.00000 -0.00002 1.94931 A49 1.99293 -0.00000 0.00000 -0.00001 -0.00001 1.99292 A50 2.19245 0.00000 -0.00000 0.00001 0.00000 2.19245 A51 2.09774 0.00000 0.00000 0.00000 0.00001 2.09775 A52 1.93197 0.00000 -0.00001 0.00000 -0.00001 1.93196 A53 2.10065 0.00000 0.00000 0.00001 0.00001 2.10066 A54 2.25056 -0.00000 0.00000 -0.00001 -0.00001 2.25055 A55 1.99678 -0.00000 0.00000 -0.00000 -0.00000 1.99678 A56 2.07861 0.00000 -0.00000 0.00000 0.00000 2.07861 A57 2.20777 -0.00000 -0.00000 0.00000 -0.00000 2.20777 A58 2.11627 -0.00000 0.00000 -0.00000 -0.00000 2.11627 A59 2.08750 0.00000 -0.00000 0.00000 0.00000 2.08750 A60 2.07942 0.00000 -0.00000 -0.00000 -0.00000 2.07942 A61 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A62 2.10093 0.00000 -0.00000 0.00001 0.00001 2.10094 A63 2.07576 -0.00000 0.00000 -0.00001 -0.00001 2.07575 A64 2.08703 -0.00000 0.00000 -0.00000 0.00000 2.08703 A65 2.10227 -0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09388 0.00000 -0.00001 0.00001 -0.00000 2.09388 A67 2.10016 0.00000 -0.00001 0.00001 0.00000 2.10016 A68 2.09089 -0.00000 0.00000 -0.00001 -0.00001 2.09088 A69 2.09214 -0.00000 0.00001 -0.00000 0.00000 2.09214 A70 2.08725 -0.00000 0.00001 -0.00001 0.00000 2.08725 A71 2.09341 0.00000 -0.00001 0.00001 -0.00000 2.09341 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10602 0.00000 -0.00000 0.00000 -0.00000 2.10602 A74 2.07845 0.00000 -0.00001 0.00000 -0.00000 2.07844 A75 2.09871 -0.00000 0.00001 -0.00000 0.00001 2.09872 A76 3.14168 0.00000 -0.00005 0.00002 -0.00003 3.14165 A77 3.14119 0.00002 -0.00011 0.00059 0.00048 3.14167 D1 0.00855 0.00000 -0.00002 0.00010 0.00008 0.00863 D2 3.13741 0.00000 0.00001 0.00006 0.00006 3.13747 D3 -0.00963 -0.00000 0.00003 -0.00010 -0.00007 -0.00969 D4 3.12835 0.00000 0.00006 -0.00001 0.00005 3.12840 D5 -0.89834 -0.00000 0.00022 -0.00006 0.00016 -0.89818 D6 1.64405 -0.00000 0.00019 -0.00004 0.00015 1.64420 D7 2.86341 0.00000 0.00019 -0.00001 0.00018 2.86359 D8 -0.00658 -0.00001 0.00008 -0.00020 -0.00012 -0.00670 D9 3.13463 -0.00000 0.00002 -0.00007 -0.00005 3.13458 D10 0.00536 0.00001 -0.00009 0.00028 0.00019 0.00555 D11 -3.13148 0.00000 -0.00002 0.00001 -0.00001 -3.13149 D12 -0.00130 0.00000 -0.00002 0.00014 0.00012 -0.00118 D13 3.13364 0.00000 -0.00007 0.00013 0.00006 3.13370 D14 0.00497 0.00001 -0.00004 0.00004 0.00000 0.00498 D15 -3.13624 -0.00000 0.00002 -0.00009 -0.00007 -3.13631 D16 -0.00273 -0.00001 0.00007 -0.00027 -0.00021 -0.00294 D17 3.13435 0.00000 0.00000 -0.00002 -0.00002 3.13433 D18 -3.13679 -0.00001 0.00013 -0.00026 -0.00013 -3.13692 D19 0.00030 0.00000 0.00006 -0.00001 0.00005 0.00035 D20 -0.82705 -0.00000 -0.00023 0.00007 -0.00017 -0.82722 D21 -2.98042 -0.00000 -0.00024 0.00007 -0.00017 -2.98060 D22 1.22581 -0.00000 -0.00026 0.00006 -0.00019 1.22562 D23 2.30633 0.00000 -0.00030 0.00005 -0.00024 2.30608 D24 0.15296 0.00000 -0.00031 0.00006 -0.00025 0.15270 D25 -1.92400 0.00000 -0.00032 0.00005 -0.00027 -1.92427 D26 -0.00491 -0.00000 0.00000 -0.00007 -0.00007 -0.00497 D27 -3.13452 -0.00000 -0.00002 -0.00003 -0.00005 -3.13457 D28 -0.00284 -0.00000 0.00002 -0.00001 0.00001 -0.00283 D29 -3.13776 0.00000 -0.00001 0.00002 0.00001 -3.13775 D30 1.20828 0.00000 -0.00011 0.00011 -0.00001 1.20827 D31 -1.29132 0.00000 -0.00008 0.00009 0.00001 -1.29131 D32 -2.59535 -0.00000 -0.00008 0.00006 -0.00002 -2.59538 D33 -2.96585 0.00000 -0.00009 0.00010 0.00001 -2.96584 D34 0.81774 0.00000 -0.00007 0.00009 0.00002 0.81776 D35 -0.48630 -0.00000 -0.00006 0.00006 -0.00001 -0.48630 D36 -0.86360 0.00000 -0.00009 0.00010 0.00001 -0.86359 D37 2.91998 0.00000 -0.00006 0.00009 0.00002 2.92000 D38 1.61595 -0.00000 -0.00006 0.00005 -0.00001 1.61594 D39 -0.04066 0.00000 0.00002 0.00004 0.00006 -0.04060 D40 -2.56015 -0.00000 -0.00001 -0.00008 -0.00008 -2.56023 D41 2.45015 0.00000 -0.00000 0.00006 0.00005 2.45020 D42 -0.06934 -0.00000 -0.00003 -0.00006 -0.00009 -0.06943 D43 0.07518 -0.00000 0.00006 -0.00005 0.00001 0.07519 D44 2.66982 -0.00000 0.00001 -0.00001 0.00000 2.66983 D45 -2.39650 -0.00000 0.00002 -0.00000 0.00002 -2.39647 D46 0.19814 0.00000 -0.00002 0.00004 0.00002 0.19816 D47 -2.86846 -0.00000 -0.00003 -0.00016 -0.00019 -2.86864 D48 0.28786 -0.00000 -0.00001 -0.00016 -0.00017 0.28769 D49 -0.28016 0.00000 -0.00001 -0.00003 -0.00003 -0.28019 D50 2.87616 0.00000 0.00001 -0.00003 -0.00002 2.87614 D51 2.30119 -0.00000 -0.00002 -0.00016 -0.00018 2.30101 D52 -0.82568 -0.00000 -0.00000 -0.00016 -0.00016 -0.82584 D53 0.05982 0.00000 0.00008 0.00013 0.00021 0.06002 D54 3.06493 0.00000 0.00008 0.00014 0.00022 3.06515 D55 -2.48575 -0.00000 0.00006 0.00000 0.00006 -2.48569 D56 0.51937 -0.00000 0.00005 0.00002 0.00007 0.51944 D57 1.22682 0.00000 0.00007 0.00014 0.00020 1.22703 D58 -2.05125 0.00000 0.00006 0.00015 0.00022 -2.05103 D59 -0.20736 0.00000 0.00003 0.00004 0.00007 -0.20729 D60 -2.55949 0.00000 0.00002 0.00005 0.00007 -2.55942 D61 2.32212 -0.00000 0.00002 -0.00010 -0.00008 2.32203 D62 -0.03001 -0.00000 0.00001 -0.00009 -0.00008 -0.03009 D63 3.13370 -0.00000 0.00001 -0.00002 -0.00001 3.13369 D64 -0.21032 0.00000 0.00001 0.00000 0.00002 -0.21031 D65 -0.02271 -0.00000 -0.00001 -0.00002 -0.00003 -0.02274 D66 2.91645 0.00000 -0.00001 0.00001 -0.00000 2.91645 D67 -2.83416 0.00000 -0.00005 0.00006 0.00001 -2.83415 D68 0.50723 0.00000 -0.00009 0.00004 -0.00005 0.50718 D69 0.50574 0.00000 -0.00005 0.00003 -0.00002 0.50573 D70 -2.43605 -0.00000 -0.00009 0.00001 -0.00008 -2.43613 D71 -0.26989 -0.00000 0.00009 -0.00004 0.00005 -0.26984 D72 2.65691 -0.00000 0.00014 -0.00002 0.00011 2.65702 D73 2.74762 0.00000 -0.00010 0.00003 -0.00007 2.74755 D74 -0.25196 0.00000 -0.00009 0.00001 -0.00008 -0.25205 D75 -0.11761 0.00000 -0.00027 0.00011 -0.00015 -0.11776 D76 3.01055 0.00000 -0.00024 0.00007 -0.00017 3.01038 D77 1.20261 -0.00000 -0.00025 0.00008 -0.00018 1.20243 D78 -1.95242 -0.00000 -0.00023 0.00004 -0.00019 -1.95262 D79 -2.73415 0.00000 -0.00023 0.00007 -0.00016 -2.73431 D80 0.39401 -0.00000 -0.00020 0.00003 -0.00018 0.39383 D81 0.00922 0.00000 -0.00004 0.00008 0.00005 0.00927 D82 -3.13962 0.00000 -0.00001 0.00005 0.00004 -3.13958 D83 -3.12836 -0.00000 -0.00007 -0.00001 -0.00008 -3.12844 D84 0.00598 -0.00000 -0.00004 -0.00004 -0.00009 0.00590 D85 -3.02705 -0.00000 -0.00047 -0.00022 -0.00069 -3.02774 D86 0.11551 -0.00000 -0.00046 -0.00021 -0.00068 0.11484 D87 0.12210 -0.00000 -0.00050 -0.00019 -0.00069 0.12141 D88 -3.01852 -0.00000 -0.00049 -0.00018 -0.00067 -3.01920 D89 -3.13389 -0.00000 -0.00002 -0.00001 -0.00002 -3.13391 D90 0.01577 -0.00000 -0.00005 -0.00002 -0.00008 0.01569 D91 0.00674 -0.00000 -0.00003 -0.00001 -0.00004 0.00670 D92 -3.12679 -0.00000 -0.00006 -0.00003 -0.00009 -3.12688 D93 3.13535 0.00000 0.00001 0.00000 0.00001 3.13537 D94 -0.00493 0.00000 0.00001 0.00000 0.00001 -0.00492 D95 -0.00529 0.00000 0.00002 0.00001 0.00003 -0.00526 D96 3.13761 0.00000 0.00002 0.00001 0.00002 3.13763 D97 -0.00347 0.00000 0.00001 0.00001 0.00003 -0.00344 D98 -3.14111 -0.00000 -0.00001 -0.00000 -0.00001 -3.14112 D99 3.13018 0.00000 0.00005 0.00003 0.00008 3.13026 D100 -0.00746 0.00000 0.00003 0.00001 0.00004 -0.00742 D101 -0.00131 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D102 -3.14073 -0.00000 -0.00000 -0.00003 -0.00003 -3.14076 D103 3.13635 0.00000 0.00002 0.00001 0.00003 3.13638 D104 -0.00307 -0.00000 0.00002 -0.00001 0.00001 -0.00306 D105 0.00274 0.00000 -0.00001 0.00001 -0.00000 0.00274 D106 -3.14015 0.00000 -0.00001 0.00000 -0.00001 -3.14016 D107 -3.14103 0.00000 -0.00001 0.00003 0.00002 -3.14101 D108 -0.00073 0.00000 -0.00001 0.00002 0.00001 -0.00072 D109 0.00061 -0.00000 -0.00000 -0.00001 -0.00001 0.00060 D110 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13969 0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D112 0.00059 0.00000 -0.00000 0.00000 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002767 0.000006 NO RMS Displacement 0.000507 0.000004 NO Predicted change in Energy=-1.857476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629593 5.306569 7.291468 2 9 0 -1.108406 7.933727 3.830876 3 9 0 3.897144 9.618593 3.888682 4 8 0 3.107676 5.624378 4.902744 5 1 0 3.250488 5.387496 3.964714 6 7 0 5.262149 7.453428 0.954410 7 7 0 4.347189 6.051544 2.459052 8 7 0 4.952033 7.083751 3.085339 9 7 0 2.052038 7.542530 8.479693 10 7 0 -0.383591 9.407705 15.452053 11 6 0 4.556647 6.319021 1.182644 12 6 0 5.488993 7.908877 2.174867 13 6 0 4.938053 7.167404 4.537798 14 6 0 3.536489 6.925236 5.063773 15 6 0 2.419738 8.007474 4.926167 16 6 0 1.063388 7.515457 4.590299 17 6 0 0.120934 8.369020 4.146830 18 6 0 0.353301 9.799570 4.248725 19 6 0 1.642249 10.184789 4.199303 20 6 0 2.664612 9.345928 4.365295 21 6 0 3.071880 7.577091 6.296369 22 6 0 2.289166 6.919101 7.363267 23 6 0 0.994437 5.527849 8.868066 24 6 0 1.318074 6.766701 9.350205 25 6 0 0.951932 7.318286 10.668444 26 6 0 0.325428 6.525751 11.639657 27 6 0 -0.021620 7.058328 12.870913 28 6 0 0.261079 8.401557 13.147434 29 6 0 0.891275 9.202688 12.189105 30 6 0 1.232536 8.659410 10.959584 31 6 0 -0.096065 8.958858 14.423995 32 1 0 4.187411 5.674028 0.398537 33 1 0 6.019964 8.810280 2.444583 34 1 0 0.830553 6.465424 4.717092 35 1 0 -0.477496 10.438079 4.543903 36 1 0 3.701031 8.368929 6.690667 37 1 0 0.423270 4.742869 9.341665 38 1 0 0.111189 5.481421 11.440545 39 1 0 -0.505745 6.441581 13.619531 40 1 0 1.108418 10.241649 12.410363 41 1 0 1.720255 9.270298 10.209437 42 1 0 5.327610 8.140621 4.825367 43 1 0 5.579700 6.382707 4.947539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135591 0.000000 3 F 5.942582 5.281822 0.000000 4 O 2.826966 4.925175 4.195871 0.000000 5 H 3.701506 5.049868 4.280903 0.977962 0.000000 6 N 7.613328 7.006333 3.893730 4.855566 4.168547 7 N 5.593975 5.931950 3.869137 2.773174 1.977557 8 N 5.646991 6.164998 2.860694 2.972269 2.558484 9 N 2.567072 5.634974 5.365802 4.193834 5.144462 10 N 9.352400 11.736683 12.332101 11.738417 12.701480 11 C 6.849119 6.458578 4.317957 4.052306 3.211495 12 C 6.917122 6.802107 2.897287 4.281462 3.817305 13 C 4.689489 6.135686 2.741016 2.421651 2.518804 14 C 3.349472 4.910411 2.960588 1.379146 1.911642 15 C 3.676121 3.694983 2.419671 2.480515 2.911842 16 C 3.534980 2.338453 3.598003 2.802306 3.114962 17 C 4.641488 1.341858 3.985955 4.126148 4.326288 18 C 5.574429 2.406773 3.566680 5.044458 5.285902 19 C 5.775697 3.573390 2.345553 4.841452 5.065125 20 C 5.094131 4.063936 1.349311 3.786171 4.021555 21 C 2.868046 4.866275 3.262781 2.399284 3.203568 22 C 1.743688 5.005072 4.684612 2.898352 3.849691 23 C 1.714074 5.965189 7.067826 4.494316 5.399290 24 C 2.543114 6.141071 6.679305 4.928234 5.885571 25 C 3.988759 7.167712 7.741503 6.384345 7.345156 26 C 4.700426 8.063209 9.077468 7.344343 8.291945 27 C 6.076626 9.147115 10.128778 8.679887 9.634250 28 C 6.763440 9.428287 10.021309 9.153729 10.116496 29 C 6.301723 8.687289 8.837718 8.414737 9.368148 30 C 4.985406 7.538243 7.616943 7.029430 7.981589 31 C 8.196954 10.690645 11.285999 10.584750 11.547753 32 H 7.361382 6.703198 5.274937 4.632080 3.698316 33 H 7.419140 7.314629 2.691683 4.967287 4.657922 34 H 2.934079 2.588600 4.475792 2.434567 2.753923 35 H 6.190423 2.679223 4.498705 6.012815 6.304103 36 H 3.745646 5.612351 3.074286 3.328858 4.064819 37 H 2.444644 6.549535 8.097871 5.261855 6.109036 38 H 4.421648 8.087539 9.406395 7.193206 8.108765 39 H 6.774387 9.920055 11.143082 9.471379 10.413256 40 H 7.129498 9.156878 8.988006 9.037731 9.973980 41 H 4.922795 7.104490 6.694184 6.586248 7.510948 42 H 5.271511 6.515683 2.260091 3.356423 3.554555 43 H 4.717565 6.955814 3.797779 2.586111 2.716913 6 7 8 9 10 6 N 0.000000 7 N 2.250861 0.000000 8 N 2.184878 1.350379 0.000000 9 N 8.181848 6.613537 6.141620 0.000000 10 N 15.680410 14.228921 13.667672 7.617413 0.000000 11 C 1.355250 1.320846 2.088394 7.811335 15.413045 12 C 1.322274 2.198673 1.340939 7.190111 14.595116 13 C 3.609366 2.432170 1.454933 4.899830 12.347461 14 C 4.488179 2.864462 2.437846 3.775335 11.377436 15 C 4.915396 3.691529 3.264113 3.602627 10.982422 16 C 5.554560 4.179547 4.191997 4.013171 11.119894 17 C 6.120616 5.106910 5.110597 4.815179 11.364044 18 C 6.360321 5.762098 5.466029 5.087339 11.234373 19 C 5.576141 5.237260 4.670334 5.046900 11.460029 20 C 4.686458 4.161465 3.462372 4.533846 11.498329 21 C 5.774867 4.321887 3.753541 2.410016 9.955802 22 C 7.085025 5.388826 5.041690 1.300500 8.874979 23 C 9.194954 7.251942 7.177975 2.308310 7.765381 24 C 9.301435 7.561413 7.249463 1.377826 6.863171 25 C 10.628203 8.973657 8.576672 2.459909 5.388155 26 C 11.807045 10.034089 9.741314 3.741710 4.831431 27 C 13.041372 11.336091 10.977037 4.880300 3.508971 28 C 13.212853 11.681625 11.179777 5.072797 2.595998 29 C 12.181249 10.795693 10.191085 4.226492 3.509152 30 C 10.853372 9.421310 8.849920 2.840575 4.832607 31 C 14.574172 13.090257 12.552467 6.477272 1.158033 32 H 2.151818 2.100897 3.129037 8.564823 16.169191 33 H 2.153125 3.226299 2.128836 7.333088 14.510573 34 H 5.896861 4.199616 4.475662 4.099920 11.196899 35 H 7.398387 6.845866 6.546656 5.502107 10.957109 36 H 6.014971 4.867685 4.026794 2.569578 9.722402 37 H 10.055244 8.029953 8.070381 3.351713 7.729719 38 H 11.848216 9.946655 9.788294 4.096548 5.634954 39 H 13.953413 12.176182 11.881453 5.845707 3.488689 40 H 12.500661 11.272765 10.568906 4.860642 3.489044 41 H 10.074798 8.793726 8.122693 2.467241 5.650671 42 H 3.932027 3.305286 2.070200 4.943802 12.130531 43 H 4.146368 2.796662 2.086436 5.125007 12.452159 11 12 13 14 15 11 C 0.000000 12 C 2.093183 0.000000 13 C 3.481707 2.537078 0.000000 14 C 4.058495 3.622927 1.516468 0.000000 15 C 4.629386 4.123069 2.682994 1.561188 0.000000 16 C 5.024583 5.057181 3.890620 2.586266 1.481409 17 C 5.715282 5.737284 4.980098 3.819858 2.454095 18 C 6.259647 5.852430 5.294507 4.365637 2.817924 19 C 5.704219 4.906686 4.481240 3.867834 2.423535 20 C 4.782387 3.852300 3.153451 2.666044 1.471733 21 C 5.471512 4.789498 2.596731 1.469717 1.577331 22 C 6.610723 6.175601 3.880919 2.616013 2.672277 23 C 8.507702 8.406500 6.082061 4.784074 4.870174 24 C 8.797603 8.377744 6.035235 4.829078 4.724965 25 C 10.196710 9.647517 7.314147 6.184397 5.966840 26 C 11.282511 10.870036 8.492609 7.328898 7.186973 27 C 12.574686 12.062160 9.697992 8.580751 8.365411 28 C 12.881966 12.164335 9.875375 8.846096 8.509074 29 C 11.953772 11.094951 8.891641 7.934375 7.517646 30 C 10.588469 9.790402 7.562821 6.563242 6.183574 31 C 14.281100 13.503202 11.237816 10.244258 9.871328 32 H 1.080359 3.137517 4.463980 4.873771 5.391574 33 H 3.152801 1.080372 2.872477 4.072001 4.445715 34 H 5.137853 5.499776 4.170908 2.766533 2.224217 35 H 7.321700 6.899869 6.326572 5.359329 3.801043 36 H 5.939066 4.878617 2.758392 2.181308 2.210389 37 H 9.281093 9.329960 7.024156 5.723218 5.842958 38 H 11.211075 10.984812 8.590056 7.381091 7.358496 39 H 13.428291 13.002699 10.613182 9.474945 9.305109 40 H 12.383011 11.375265 9.278705 8.418225 7.919867 41 H 9.911515 8.978372 6.851559 5.939350 5.476946 42 H 4.145123 2.665502 1.087015 2.177639 2.912664 43 H 3.901939 3.166249 1.093320 2.117205 3.553264 16 17 18 19 20 16 C 0.000000 17 C 1.346646 0.000000 18 C 2.416210 1.452876 0.000000 19 C 2.759220 2.369424 1.346188 0.000000 20 C 2.442370 2.733565 2.358291 1.332843 0.000000 21 C 2.636004 3.735740 4.064840 3.638904 2.650225 22 C 3.089907 4.141131 4.663158 4.592809 3.875343 23 C 4.717481 5.579008 6.324315 6.626017 6.135320 24 C 4.825163 5.574557 6.012834 6.190331 5.771906 25 C 6.082363 6.657781 6.908540 7.109372 6.839174 26 C 7.156644 7.718932 8.083597 8.395322 8.145030 27 C 8.363897 8.823144 9.055225 9.366965 9.208393 28 C 8.640221 9.001754 9.008327 9.228033 9.153948 29 C 7.785771 8.121984 7.980935 8.084888 8.023543 30 C 6.473409 6.908951 6.863574 6.942337 6.782831 31 C 10.006463 10.296364 10.219826 10.443609 10.437845 32 H 5.542675 6.152147 6.822349 6.424223 5.615775 33 H 5.554126 6.155559 6.028655 4.912505 3.903132 34 H 1.082985 2.110079 3.400539 3.841957 3.432905 35 H 3.304269 2.190157 1.088599 2.162457 3.331297 36 H 3.478092 4.391834 4.383732 3.707132 2.726911 37 H 5.538274 6.342452 7.177267 7.585796 7.139750 38 H 7.209012 7.844527 8.392098 8.769344 8.456568 39 H 9.227265 9.687096 9.991300 10.361766 10.204278 40 H 8.281761 8.530407 8.208409 8.228592 8.243008 41 H 5.923314 6.334456 6.138304 6.079810 5.920433 42 H 4.316212 5.255669 5.275261 4.260572 2.959052 43 H 4.669884 5.863847 6.283195 5.524419 4.197311 21 22 23 24 25 21 C 0.000000 22 C 1.477791 0.000000 23 C 3.889575 2.424113 0.000000 24 C 3.613652 2.216792 1.368194 0.000000 25 C 4.865820 3.587721 2.539455 1.475148 0.000000 26 C 6.099102 4.722129 3.020778 2.506989 1.401382 27 C 7.284469 5.974385 4.404262 3.778256 2.422035 28 C 7.451003 6.306140 5.206631 4.267194 2.792158 29 C 6.490143 5.518839 4.954230 3.765043 2.422202 30 C 5.128370 4.132631 3.773303 2.485913 1.400756 31 C 8.831957 7.726824 6.620375 5.705145 4.230122 32 H 6.296862 7.325367 9.052589 9.463582 10.892332 33 H 5.004818 6.456692 8.791553 8.600674 9.774604 34 H 2.958626 3.055424 4.258696 4.668424 6.013376 35 H 4.884103 5.290221 6.706365 6.309011 7.020426 36 H 1.085499 2.132547 4.487589 3.913919 4.948142 37 H 4.931712 3.483046 1.080149 2.212836 2.944927 38 H 6.294448 4.840940 2.720282 2.734600 2.162651 39 H 8.229065 6.868799 5.065756 4.653942 3.406222 40 H 6.952409 6.156840 5.897523 4.635061 3.406586 41 H 4.472800 3.735301 4.041289 2.677317 2.147408 42 H 2.751314 4.143090 6.476603 6.199854 7.346043 43 H 3.087888 4.117168 6.093107 6.139411 7.417567 26 27 28 29 30 26 C 0.000000 27 C 1.385667 0.000000 28 C 2.407525 1.400231 0.000000 29 C 2.790711 2.428275 1.399054 0.000000 30 C 2.416163 2.790977 2.407676 1.386843 0.000000 31 C 3.721585 2.455528 1.437965 2.455407 3.722498 32 H 11.916506 13.236026 13.615795 12.741014 11.365716 33 H 11.054239 12.176963 12.160708 11.018764 9.769722 34 H 6.941232 8.219643 8.668539 7.957844 6.629017 35 H 8.142525 8.998313 8.872072 7.864403 6.873779 36 H 6.267735 7.332889 7.316022 6.230788 4.939788 37 H 2.910156 4.244393 5.281683 5.311961 4.314147 38 H 1.084513 2.133126 3.385724 3.875139 3.404167 39 H 2.148915 1.084059 2.156943 3.409032 3.875011 40 H 3.874914 3.409197 2.155736 1.084226 2.150267 41 H 3.394644 3.874325 3.393484 2.147293 1.083409 42 H 8.606054 9.721956 9.746518 8.662199 7.393740 43 H 8.509540 9.726824 9.980068 9.076007 7.760534 31 32 33 34 35 31 C 0.000000 32 H 15.028364 0.000000 33 H 13.451178 4.169008 0.000000 34 H 10.064780 5.526728 6.131283 0.000000 35 H 9.997490 7.851216 7.019534 4.186045 0.000000 36 H 8.635411 6.862212 4.858134 3.969631 5.133231 37 H 6.623771 9.747582 9.769164 4.951743 7.501022 38 H 4.586555 11.771942 11.265978 6.833050 8.513441 39 H 2.674263 14.050251 13.155801 9.002205 9.916644 40 H 2.674144 13.214664 11.202182 8.574585 8.027136 41 H 4.599838 10.736562 8.887748 6.230950 6.188060 42 H 11.055289 5.194320 2.568255 4.800160 6.249543 43 H 11.342578 4.809793 3.514503 4.755454 7.300588 36 37 38 39 40 36 H 0.000000 37 H 5.560559 0.000000 38 H 6.617100 2.246809 0.000000 39 H 8.331915 4.695618 2.459776 0.000000 40 H 6.553141 6.334266 4.959313 4.302108 0.000000 41 H 4.137352 4.788822 4.296546 4.958373 2.482327 42 H 2.485402 7.482928 8.834193 10.688877 8.930177 43 H 3.242371 6.970379 8.536747 10.594317 9.517224 41 42 43 41 H 0.000000 42 H 6.578555 0.000000 43 H 7.135900 1.780095 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276530 0.0637643 0.0618746 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2863160958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000292 -0.000268 0.000185 Rot= 1.000000 0.000005 -0.000006 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2457 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2016 749. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387483 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006845 -0.000009540 0.000002396 2 9 0.000000934 0.000000444 -0.000000351 3 9 -0.000003060 -0.000003259 0.000004020 4 8 0.000003313 -0.000016628 -0.000013881 5 1 -0.000004063 0.000010820 0.000017557 6 7 0.000011420 0.000023275 -0.000023182 7 7 0.000008201 -0.000012709 0.000002786 8 7 -0.000017407 0.000007248 -0.000025589 9 7 -0.000003897 0.000003134 -0.000003149 10 7 -0.000004963 0.000002690 0.000005774 11 6 -0.000006030 0.000008839 0.000031964 12 6 0.000006167 -0.000014278 0.000001796 13 6 -0.000000979 -0.000002702 -0.000000377 14 6 -0.000009427 0.000022681 0.000002309 15 6 0.000010674 -0.000015669 -0.000013712 16 6 -0.000004988 0.000013263 0.000001285 17 6 -0.000005137 -0.000006355 0.000000425 18 6 0.000001341 0.000006762 0.000004457 19 6 0.000003650 0.000008278 -0.000007443 20 6 0.000002559 0.000001166 0.000007713 21 6 0.000006310 -0.000004346 0.000009518 22 6 0.000000274 0.000007356 -0.000001323 23 6 0.000005924 -0.000000905 -0.000005844 24 6 -0.000004193 -0.000003341 0.000004968 25 6 0.000001778 0.000001921 -0.000001587 26 6 0.000000075 -0.000006533 -0.000009052 27 6 -0.000004180 0.000001656 0.000012869 28 6 -0.000002076 -0.000004656 -0.000006420 29 6 0.000000137 0.000006783 0.000006017 30 6 0.000002611 -0.000009855 -0.000001202 31 6 0.000008495 -0.000014787 -0.000002191 32 1 0.000000257 0.000005189 0.000001435 33 1 -0.000000635 0.000000654 0.000002498 34 1 0.000002072 0.000000644 -0.000002332 35 1 0.000001938 -0.000000202 0.000004158 36 1 0.000000697 -0.000001528 -0.000001705 37 1 0.000001935 -0.000000261 -0.000001862 38 1 -0.000002056 0.000001354 0.000000753 39 1 0.000000553 -0.000002837 -0.000002956 40 1 0.000000364 -0.000005377 0.000000162 41 1 -0.000000263 -0.000001260 0.000001693 42 1 -0.000000972 0.000000586 -0.000000119 43 1 -0.000000508 0.000002284 -0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031964 RMS 0.000007922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022254 RMS 0.000004341 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -1.72D-08 DEPred=-1.86D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.81D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00183 0.00591 0.01050 0.01115 Eigenvalues --- 0.01440 0.01468 0.01542 0.01717 0.01786 Eigenvalues --- 0.01788 0.01816 0.01868 0.02033 0.02085 Eigenvalues --- 0.02095 0.02113 0.02145 0.02149 0.02180 Eigenvalues --- 0.02182 0.02205 0.02206 0.02213 0.02329 Eigenvalues --- 0.02379 0.02411 0.02481 0.02516 0.02519 Eigenvalues --- 0.02600 0.02914 0.03300 0.03676 0.04654 Eigenvalues --- 0.05691 0.05819 0.05916 0.06514 0.06866 Eigenvalues --- 0.08454 0.08897 0.09262 0.11054 0.12617 Eigenvalues --- 0.12826 0.15498 0.15816 0.15969 0.15985 Eigenvalues --- 0.15994 0.16000 0.16006 0.16023 0.16071 Eigenvalues --- 0.16343 0.17493 0.17812 0.20440 0.21073 Eigenvalues --- 0.22008 0.22372 0.22911 0.22968 0.23511 Eigenvalues --- 0.23763 0.24054 0.24240 0.24597 0.24706 Eigenvalues --- 0.24996 0.25095 0.25980 0.26561 0.27166 Eigenvalues --- 0.29444 0.30106 0.30426 0.31418 0.33233 Eigenvalues --- 0.33366 0.34299 0.34416 0.34786 0.34936 Eigenvalues --- 0.35047 0.35200 0.35255 0.35288 0.35397 Eigenvalues --- 0.35439 0.35522 0.35577 0.35662 0.35860 Eigenvalues --- 0.35968 0.36024 0.38804 0.40005 0.41887 Eigenvalues --- 0.42499 0.44559 0.45729 0.46411 0.46619 Eigenvalues --- 0.46842 0.47680 0.48322 0.48898 0.50191 Eigenvalues --- 0.50404 0.51700 0.51931 0.53000 0.54357 Eigenvalues --- 0.55182 0.55762 0.57309 0.58588 0.61047 Eigenvalues --- 0.64439 0.72397 1.29873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.63892799D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08404 -1.08404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067503 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29509 0.00001 0.00000 0.00001 0.00002 3.29511 R2 3.23913 -0.00000 -0.00001 -0.00001 -0.00001 3.23912 R3 2.53574 -0.00000 -0.00002 0.00000 -0.00002 2.53572 R4 2.54983 -0.00001 0.00003 0.00000 0.00003 2.54986 R5 1.84808 -0.00002 0.00001 -0.00002 -0.00001 1.84807 R6 2.60621 0.00001 -0.00000 0.00000 -0.00000 2.60621 R7 2.56105 0.00001 0.00000 0.00001 0.00002 2.56107 R8 2.49874 -0.00000 -0.00002 0.00000 -0.00002 2.49872 R9 2.55185 -0.00001 0.00002 -0.00001 0.00002 2.55186 R10 2.49604 -0.00001 -0.00000 -0.00001 -0.00001 2.49602 R11 2.53401 -0.00000 0.00002 -0.00000 0.00001 2.53402 R12 2.74943 0.00001 -0.00001 0.00000 -0.00001 2.74942 R13 2.45759 0.00000 -0.00000 0.00000 -0.00000 2.45759 R14 2.60371 0.00000 0.00001 0.00000 0.00002 2.60373 R15 2.18836 0.00001 0.00000 0.00000 0.00000 2.18837 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00002 0.00001 0.00003 2.86574 R19 2.05416 -0.00000 -0.00000 -0.00000 -0.00001 2.05416 R20 2.06607 -0.00000 -0.00001 -0.00000 -0.00001 2.06606 R21 2.95022 -0.00001 -0.00003 0.00001 -0.00002 2.95020 R22 2.77736 -0.00000 -0.00001 -0.00001 -0.00003 2.77734 R23 2.79946 -0.00000 0.00000 -0.00003 -0.00003 2.79943 R24 2.78117 -0.00000 -0.00002 -0.00003 -0.00005 2.78112 R25 2.98072 0.00000 0.00005 0.00003 0.00008 2.98080 R26 2.54479 -0.00000 0.00000 0.00000 0.00001 2.54480 R27 2.04655 0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74554 0.00001 0.00001 -0.00002 -0.00001 2.74553 R29 2.54393 0.00000 0.00000 0.00003 0.00003 2.54396 R30 2.05715 -0.00000 0.00000 0.00000 0.00001 2.05716 R31 2.51871 0.00000 0.00001 0.00002 0.00003 2.51874 R32 2.79262 0.00000 -0.00001 0.00001 -0.00000 2.79262 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00001 2.05129 R34 2.58551 0.00000 0.00000 0.00000 0.00001 2.58552 R35 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R36 2.78763 0.00000 0.00000 0.00000 0.00001 2.78763 R37 2.64823 0.00000 0.00001 0.00000 0.00001 2.64824 R38 2.64704 -0.00000 0.00002 -0.00000 0.00002 2.64706 R39 2.61853 0.00001 -0.00001 0.00001 -0.00001 2.61852 R40 2.04943 -0.00000 -0.00000 -0.00001 -0.00001 2.04943 R41 2.64605 -0.00000 0.00001 -0.00000 0.00001 2.64606 R42 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R43 2.64383 0.00000 0.00001 0.00000 0.00001 2.64383 R44 2.71736 -0.00000 -0.00002 -0.00000 -0.00002 2.71734 R45 2.62075 0.00000 -0.00002 0.00000 -0.00001 2.62074 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04735 -0.00000 -0.00001 -0.00000 -0.00001 2.04734 A1 1.55370 -0.00000 0.00001 -0.00000 0.00001 1.55371 A2 1.87031 -0.00001 0.00001 -0.00003 -0.00002 1.87030 A3 1.79485 -0.00002 0.00003 -0.00002 0.00001 1.79486 A4 1.79503 -0.00001 0.00001 -0.00002 -0.00001 1.79503 A5 1.91220 0.00001 -0.00001 0.00002 0.00000 1.91220 A6 2.09745 -0.00000 -0.00004 -0.00001 -0.00005 2.09740 A7 2.27352 -0.00001 0.00005 -0.00001 0.00004 2.27356 A8 1.94935 0.00000 0.00000 0.00000 0.00001 1.94936 A9 1.99852 0.00002 -0.00002 0.00002 0.00000 1.99852 A10 2.15966 -0.00001 0.00002 -0.00001 0.00001 2.15968 A11 2.12500 -0.00001 -0.00000 -0.00001 -0.00001 2.12499 A12 1.92416 0.00001 -0.00001 0.00000 -0.00001 1.92415 A13 2.21696 -0.00000 0.00002 0.00001 0.00003 2.21699 A14 2.14206 -0.00001 -0.00001 -0.00001 -0.00002 2.14204 A15 1.92405 0.00001 -0.00002 0.00001 -0.00001 1.92404 A16 1.88823 -0.00000 0.00002 0.00000 0.00002 1.88826 A17 1.90416 -0.00000 0.00000 -0.00001 -0.00000 1.90416 A18 1.96323 -0.00000 0.00001 -0.00000 0.00000 1.96323 A19 1.87320 -0.00000 -0.00001 -0.00000 -0.00002 1.87318 A20 1.91040 0.00000 0.00000 0.00000 0.00000 1.91041 A21 1.97958 0.00000 0.00001 -0.00000 0.00000 1.97959 A22 2.00552 0.00000 -0.00001 -0.00000 -0.00001 2.00551 A23 2.00202 -0.00000 -0.00000 0.00000 -0.00000 2.00201 A24 2.11747 -0.00001 -0.00000 -0.00004 -0.00004 2.11743 A25 2.10857 -0.00000 -0.00001 0.00004 0.00003 2.10860 A26 2.03162 0.00001 0.00003 -0.00000 0.00003 2.03164 A27 2.14720 -0.00001 0.00007 -0.00004 0.00004 2.14723 A28 1.94764 0.00000 -0.00001 0.00003 0.00001 1.94765 A29 2.07701 0.00000 -0.00003 0.00001 -0.00002 2.07699 A30 2.10645 -0.00000 -0.00005 -0.00001 -0.00006 2.10640 A31 2.10008 0.00000 -0.00000 -0.00000 -0.00001 2.10007 A32 2.08555 -0.00000 -0.00000 0.00000 -0.00000 2.08555 A33 2.09746 0.00000 0.00001 0.00000 0.00001 2.09747 A34 2.10958 -0.00000 0.00003 -0.00001 0.00002 2.10960 A35 2.07425 0.00000 -0.00002 0.00001 -0.00001 2.07424 A36 2.08183 -0.00000 -0.00000 -0.00001 -0.00001 2.08182 A37 2.01786 0.00000 0.00002 0.00006 0.00007 2.01793 A38 2.06518 -0.00000 -0.00003 -0.00002 -0.00006 2.06512 A39 2.18076 -0.00000 0.00003 -0.00002 0.00001 2.18077 A40 2.15288 -0.00001 -0.00003 -0.00009 -0.00012 2.15276 A41 2.06051 -0.00001 0.00001 -0.00005 -0.00004 2.06048 A42 2.12880 0.00000 -0.00003 -0.00001 -0.00004 2.12876 A43 2.08543 0.00000 0.00002 0.00007 0.00008 2.08551 A44 2.18393 0.00001 -0.00001 0.00002 0.00001 2.18394 A45 2.03192 -0.00000 0.00003 -0.00001 0.00002 2.03194 A46 2.12899 0.00000 0.00001 -0.00002 -0.00001 2.12898 A47 1.93492 -0.00000 0.00002 -0.00003 -0.00001 1.93492 A48 1.94931 -0.00000 -0.00002 0.00002 -0.00001 1.94930 A49 1.99292 -0.00000 -0.00001 -0.00000 -0.00001 1.99291 A50 2.19245 0.00000 0.00000 -0.00000 0.00000 2.19245 A51 2.09775 -0.00000 0.00001 0.00000 0.00001 2.09776 A52 1.93196 0.00000 -0.00001 0.00001 0.00000 1.93197 A53 2.10066 -0.00000 0.00001 -0.00001 0.00001 2.10067 A54 2.25055 -0.00000 -0.00001 -0.00000 -0.00001 2.25055 A55 1.99678 -0.00000 -0.00000 -0.00000 -0.00001 1.99677 A56 2.07861 0.00000 0.00000 0.00000 0.00000 2.07862 A57 2.20777 0.00000 -0.00000 0.00000 0.00000 2.20777 A58 2.11627 0.00000 -0.00000 0.00000 0.00000 2.11627 A59 2.08750 0.00000 0.00000 0.00000 0.00000 2.08750 A60 2.07942 -0.00000 -0.00000 -0.00000 -0.00000 2.07941 A61 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A62 2.10094 0.00000 0.00001 0.00001 0.00002 2.10096 A63 2.07575 -0.00000 -0.00001 -0.00001 -0.00002 2.07573 A64 2.08703 -0.00000 0.00000 -0.00000 -0.00000 2.08703 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09388 0.00000 -0.00000 0.00001 0.00000 2.09388 A67 2.10016 0.00000 0.00000 0.00001 0.00001 2.10016 A68 2.09088 -0.00000 -0.00001 -0.00000 -0.00001 2.09087 A69 2.09214 0.00000 0.00000 -0.00000 0.00000 2.09214 A70 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A71 2.09341 0.00000 -0.00000 0.00001 0.00000 2.09341 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10602 0.00000 -0.00000 0.00000 0.00000 2.10602 A74 2.07844 -0.00000 -0.00000 0.00000 -0.00000 2.07844 A75 2.09872 -0.00000 0.00001 -0.00001 0.00000 2.09872 A76 3.14165 0.00001 -0.00003 0.00002 -0.00001 3.14164 A77 3.14167 -0.00001 0.00052 -0.00070 -0.00018 3.14149 D1 0.00863 -0.00000 0.00008 -0.00008 0.00001 0.00864 D2 3.13747 -0.00000 0.00007 -0.00005 0.00002 3.13749 D3 -0.00969 0.00000 -0.00007 0.00008 0.00001 -0.00968 D4 3.12840 0.00000 0.00005 0.00006 0.00012 3.12852 D5 -0.89818 -0.00000 0.00018 -0.00007 0.00011 -0.89807 D6 1.64420 -0.00000 0.00017 -0.00015 0.00002 1.64422 D7 2.86359 0.00000 0.00020 -0.00014 0.00006 2.86365 D8 -0.00670 -0.00000 -0.00013 0.00006 -0.00007 -0.00677 D9 3.13458 0.00000 -0.00005 0.00007 0.00002 3.13460 D10 0.00555 -0.00000 0.00021 -0.00020 0.00001 0.00556 D11 -3.13149 0.00000 -0.00001 0.00001 -0.00000 -3.13149 D12 -0.00118 -0.00001 0.00013 -0.00023 -0.00010 -0.00128 D13 3.13370 -0.00000 0.00006 -0.00008 -0.00002 3.13367 D14 0.00498 0.00000 0.00000 0.00011 0.00011 0.00508 D15 -3.13631 0.00000 -0.00007 0.00009 0.00001 -3.13630 D16 -0.00294 0.00001 -0.00022 0.00028 0.00006 -0.00288 D17 3.13433 0.00000 -0.00002 0.00009 0.00007 3.13440 D18 -3.13692 0.00000 -0.00014 0.00012 -0.00002 -3.13695 D19 0.00035 -0.00000 0.00006 -0.00007 -0.00002 0.00033 D20 -0.82722 -0.00000 -0.00018 -0.00008 -0.00026 -0.82748 D21 -2.98060 -0.00000 -0.00019 -0.00009 -0.00028 -2.98087 D22 1.22562 -0.00000 -0.00021 -0.00008 -0.00029 1.22533 D23 2.30608 0.00000 -0.00027 0.00009 -0.00017 2.30591 D24 0.15270 0.00000 -0.00027 0.00009 -0.00018 0.15252 D25 -1.92427 0.00000 -0.00029 0.00009 -0.00020 -1.92447 D26 -0.00497 0.00000 -0.00007 0.00005 -0.00003 -0.00500 D27 -3.13457 0.00000 -0.00006 0.00002 -0.00004 -3.13461 D28 -0.00283 0.00000 0.00001 0.00002 0.00004 -0.00279 D29 -3.13775 0.00000 0.00002 -0.00001 0.00001 -3.13774 D30 1.20827 0.00000 -0.00001 0.00003 0.00002 1.20830 D31 -1.29131 0.00000 0.00001 0.00010 0.00011 -1.29120 D32 -2.59538 0.00000 -0.00002 0.00009 0.00006 -2.59531 D33 -2.96584 0.00000 0.00001 0.00004 0.00005 -2.96579 D34 0.81776 0.00000 0.00002 0.00011 0.00013 0.81789 D35 -0.48630 -0.00000 -0.00001 0.00009 0.00009 -0.48621 D36 -0.86359 0.00000 0.00001 0.00003 0.00004 -0.86355 D37 2.92000 0.00000 0.00002 0.00011 0.00013 2.92013 D38 1.61594 -0.00000 -0.00001 0.00009 0.00008 1.61602 D39 -0.04060 -0.00000 0.00007 -0.00001 0.00006 -0.04054 D40 -2.56023 -0.00000 -0.00009 0.00001 -0.00008 -2.56032 D41 2.45020 -0.00000 0.00006 -0.00008 -0.00002 2.45018 D42 -0.06943 -0.00000 -0.00010 -0.00007 -0.00016 -0.06959 D43 0.07519 -0.00001 0.00001 -0.00003 -0.00002 0.07517 D44 2.66983 -0.00000 0.00000 0.00003 0.00003 2.66986 D45 -2.39647 -0.00000 0.00003 -0.00009 -0.00006 -2.39654 D46 0.19816 -0.00000 0.00002 -0.00003 -0.00001 0.19815 D47 -2.86864 0.00000 -0.00020 0.00012 -0.00008 -2.86872 D48 0.28769 0.00000 -0.00018 0.00011 -0.00007 0.28761 D49 -0.28019 0.00000 -0.00004 0.00009 0.00005 -0.28013 D50 2.87614 -0.00000 -0.00002 0.00008 0.00006 2.87620 D51 2.30101 -0.00000 -0.00020 0.00014 -0.00006 2.30095 D52 -0.82584 -0.00000 -0.00018 0.00012 -0.00006 -0.82590 D53 0.06002 0.00000 0.00023 -0.00020 0.00002 0.06005 D54 3.06515 0.00000 0.00024 -0.00014 0.00010 3.06525 D55 -2.48569 -0.00000 0.00006 -0.00018 -0.00012 -2.48581 D56 0.51944 -0.00000 0.00008 -0.00012 -0.00004 0.51940 D57 1.22703 0.00000 0.00022 -0.00024 -0.00001 1.22701 D58 -2.05103 0.00000 0.00024 -0.00017 0.00006 -2.05097 D59 -0.20729 0.00000 0.00007 -0.00004 0.00003 -0.20726 D60 -2.55942 0.00000 0.00007 -0.00001 0.00006 -2.55936 D61 2.32203 0.00000 -0.00009 0.00002 -0.00007 2.32196 D62 -0.03009 -0.00000 -0.00009 0.00005 -0.00004 -0.03014 D63 3.13369 -0.00000 -0.00001 -0.00002 -0.00003 3.13366 D64 -0.21031 0.00000 0.00002 -0.00002 -0.00000 -0.21031 D65 -0.02274 0.00000 -0.00003 -0.00001 -0.00004 -0.02278 D66 2.91645 0.00000 -0.00000 -0.00001 -0.00001 2.91644 D67 -2.83415 0.00000 0.00001 0.00000 0.00002 -2.83413 D68 0.50718 0.00000 -0.00006 -0.00005 -0.00011 0.50707 D69 0.50573 0.00000 -0.00002 -0.00000 -0.00002 0.50571 D70 -2.43613 0.00000 -0.00009 -0.00006 -0.00015 -2.43627 D71 -0.26984 -0.00000 0.00005 -0.00004 0.00002 -0.26982 D72 2.65702 -0.00000 0.00012 0.00002 0.00014 2.65717 D73 2.74755 0.00000 -0.00007 0.00017 0.00010 2.74765 D74 -0.25205 0.00000 -0.00009 0.00010 0.00001 -0.25203 D75 -0.11776 0.00000 -0.00017 0.00016 -0.00001 -0.11777 D76 3.01038 0.00000 -0.00018 0.00019 0.00001 3.01038 D77 1.20243 0.00000 -0.00019 0.00015 -0.00004 1.20239 D78 -1.95262 0.00000 -0.00021 0.00019 -0.00002 -1.95264 D79 -2.73431 0.00000 -0.00017 0.00011 -0.00007 -2.73437 D80 0.39383 0.00000 -0.00019 0.00014 -0.00005 0.39378 D81 0.00927 -0.00000 0.00005 -0.00008 -0.00003 0.00924 D82 -3.13958 -0.00000 0.00005 -0.00004 0.00000 -3.13957 D83 -3.12844 -0.00000 -0.00009 -0.00006 -0.00015 -3.12859 D84 0.00590 -0.00000 -0.00009 -0.00002 -0.00012 0.00578 D85 -3.02774 -0.00000 -0.00075 -0.00037 -0.00112 -3.02886 D86 0.11484 -0.00000 -0.00073 -0.00036 -0.00110 0.11374 D87 0.12141 -0.00000 -0.00075 -0.00040 -0.00115 0.12026 D88 -3.01920 -0.00000 -0.00073 -0.00040 -0.00113 -3.02032 D89 -3.13391 -0.00000 -0.00002 -0.00001 -0.00004 -3.13394 D90 0.01569 -0.00000 -0.00008 -0.00004 -0.00012 0.01557 D91 0.00670 -0.00000 -0.00004 -0.00002 -0.00006 0.00664 D92 -3.12688 -0.00000 -0.00010 -0.00005 -0.00014 -3.12703 D93 3.13537 0.00000 0.00002 0.00001 0.00002 3.13539 D94 -0.00492 0.00000 0.00001 0.00001 0.00002 -0.00490 D95 -0.00526 0.00000 0.00003 0.00001 0.00004 -0.00522 D96 3.13763 0.00000 0.00003 0.00001 0.00004 3.13768 D97 -0.00344 0.00000 0.00003 0.00000 0.00003 -0.00341 D98 -3.14112 -0.00000 -0.00001 -0.00000 -0.00001 -3.14114 D99 3.13026 0.00000 0.00009 0.00003 0.00012 3.13037 D100 -0.00742 0.00000 0.00005 0.00003 0.00007 -0.00735 D101 -0.00132 0.00000 -0.00001 0.00002 0.00001 -0.00131 D102 -3.14076 0.00000 -0.00003 0.00002 -0.00001 -3.14077 D103 3.13638 0.00000 0.00003 0.00002 0.00005 3.13643 D104 -0.00306 0.00000 0.00001 0.00003 0.00003 -0.00303 D105 0.00274 -0.00000 -0.00000 -0.00002 -0.00002 0.00272 D106 -3.14016 -0.00000 -0.00001 -0.00001 -0.00002 -3.14017 D107 -3.14101 -0.00000 0.00002 -0.00003 -0.00000 -3.14101 D108 -0.00072 -0.00000 0.00002 -0.00001 0.00000 -0.00071 D109 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00059 D110 3.14087 0.00000 -0.00001 0.00000 -0.00000 3.14087 D111 -3.13969 -0.00000 -0.00000 -0.00001 -0.00001 -3.13970 D112 0.00059 -0.00000 0.00000 -0.00001 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003870 0.000006 NO RMS Displacement 0.000675 0.000004 NO Predicted change in Energy=-1.319468D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629910 5.306504 7.291589 2 9 0 -1.108447 7.933185 3.830954 3 9 0 3.896905 9.618686 3.888721 4 8 0 3.107973 5.624380 4.902848 5 1 0 3.250854 5.387472 3.964842 6 7 0 5.261794 7.453638 0.954298 7 7 0 4.347486 6.051504 2.459108 8 7 0 4.952000 7.083991 3.085272 9 7 0 2.052117 7.542563 8.479710 10 7 0 -0.383762 9.407803 15.451967 11 6 0 4.556666 6.319017 1.182669 12 6 0 5.488612 7.909238 2.174695 13 6 0 4.938122 7.167659 4.537728 14 6 0 3.536611 6.925304 5.063807 15 6 0 2.419713 8.007366 4.926109 16 6 0 1.063424 7.515167 4.590326 17 6 0 0.120840 8.368608 4.146880 18 6 0 0.353049 9.799182 4.248737 19 6 0 1.641941 10.184645 4.199280 20 6 0 2.664373 9.345842 4.365270 21 6 0 3.071941 7.577147 6.296370 22 6 0 2.289314 6.919117 7.363309 23 6 0 0.994720 5.527784 8.868166 24 6 0 1.318207 6.766701 9.350250 25 6 0 0.951993 7.318308 10.668464 26 6 0 0.324350 6.526113 11.639225 27 6 0 -0.022708 7.058703 12.870469 28 6 0 0.261098 8.401614 13.147427 29 6 0 0.892393 9.202416 12.189542 30 6 0 1.233666 8.659126 10.960036 31 6 0 -0.096063 8.958918 14.423970 32 1 0 4.187572 5.673843 0.398646 33 1 0 6.019320 8.810819 2.444327 34 1 0 0.830732 6.465110 4.717164 35 1 0 -0.477881 10.437570 4.543813 36 1 0 3.700960 8.369109 6.690619 37 1 0 0.423729 4.742727 9.341844 38 1 0 0.109141 5.482056 11.439750 39 1 0 -0.507726 6.442222 13.618727 40 1 0 1.110374 10.241130 12.411137 41 1 0 1.722225 9.269754 10.210231 42 1 0 5.327580 8.140918 4.825280 43 1 0 5.579881 6.383038 4.947423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135566 0.000000 3 F 5.942532 5.281837 0.000000 4 O 2.826977 4.925214 4.195872 0.000000 5 H 3.701521 5.049959 4.280929 0.977955 0.000000 6 N 7.613279 7.006075 3.893738 4.855531 4.168489 7 N 5.594025 5.932107 3.869315 2.773210 1.977569 8 N 5.647020 6.164916 2.860670 2.972285 2.558460 9 N 2.567070 5.634952 5.365698 4.193829 5.144455 10 N 9.352396 11.736593 12.331960 11.738416 12.701477 11 C 6.849087 6.458518 4.318080 4.052279 3.211450 12 C 6.917110 6.801835 2.897176 4.281452 3.817262 13 C 4.689553 6.135679 2.740962 2.421666 2.518757 14 C 3.349483 4.910430 2.960564 1.379145 1.911625 15 C 3.676130 3.694967 2.419634 2.480496 2.911816 16 C 3.534957 2.338463 3.598007 2.802307 3.114991 17 C 4.641439 1.341846 3.985976 4.126164 4.326349 18 C 5.574358 2.406753 3.566666 5.044446 5.285930 19 C 5.775705 3.573425 2.345554 4.841515 5.065218 20 C 5.094085 4.063897 1.349326 3.786165 4.021567 21 C 2.868054 4.866281 3.262702 2.399270 3.203546 22 C 1.743697 5.005062 4.684525 2.898346 3.849684 23 C 1.714068 5.965130 7.067746 4.494320 5.399297 24 C 2.543113 6.141007 6.679207 4.928239 5.885577 25 C 3.988761 7.167638 7.741393 6.384353 7.345164 26 C 4.700412 8.062373 9.077305 7.344416 8.291989 27 C 6.076615 9.146386 10.128606 8.679943 9.634282 28 C 6.763445 9.428242 10.021177 9.153731 10.116499 29 C 6.301747 8.687941 8.837647 8.414692 9.368128 30 C 4.985438 7.538985 7.616896 7.029384 7.981573 31 C 8.196949 10.690606 11.285857 10.584742 11.547746 32 H 7.361333 6.703221 5.275120 4.632042 3.698271 33 H 7.419103 7.314235 2.691388 4.967259 4.657862 34 H 2.934061 2.588635 4.475799 2.434569 2.753957 35 H 6.190387 2.679128 4.498719 6.012824 6.304139 36 H 3.745659 5.612318 3.074162 3.328858 4.064802 37 H 2.444639 6.549541 8.097807 5.261859 6.109048 38 H 4.421628 8.086058 9.406216 7.193353 8.108856 39 H 6.774366 9.918888 11.142878 9.471468 10.413305 40 H 7.129532 9.158020 8.987979 9.037654 9.973943 41 H 4.922839 7.105934 6.694212 6.586149 7.510905 42 H 5.271560 6.515695 2.260037 3.356432 3.554520 43 H 4.717659 6.955802 3.797719 2.586093 2.716796 6 7 8 9 10 6 N 0.000000 7 N 2.250865 0.000000 8 N 2.184872 1.350388 0.000000 9 N 8.181795 6.613594 6.141626 0.000000 10 N 15.680353 14.228979 13.667684 7.617414 0.000000 11 C 1.355258 1.320839 2.088391 7.811315 15.413024 12 C 1.322266 2.198689 1.340946 7.190074 14.595082 13 C 3.609366 2.432142 1.454930 4.899877 12.347522 14 C 4.488146 2.864524 2.437848 3.775332 11.377434 15 C 4.915214 3.691585 3.264013 3.602672 10.982458 16 C 5.554350 4.179649 4.191912 4.013175 11.119877 17 C 6.120389 5.107061 5.110514 4.815142 11.363958 18 C 6.360086 5.762238 5.465919 5.087268 11.234253 19 C 5.575989 5.237463 4.670285 5.046872 11.459927 20 C 4.686338 4.161608 3.462312 4.533794 11.498253 21 C 5.774811 4.321942 3.753528 2.410023 9.955810 22 C 7.084968 5.388878 5.041693 1.300500 8.874981 23 C 9.194898 7.251989 7.178001 2.308315 7.765384 24 C 9.301386 7.561473 7.249488 1.377834 6.863167 25 C 10.628157 8.973722 8.576698 2.459920 5.388147 26 C 11.807046 10.034213 9.741482 3.741775 4.831414 27 C 13.041360 11.336202 10.977177 4.880346 3.508955 28 C 13.212797 11.681684 11.179787 5.072800 2.595991 29 C 12.181158 10.795706 10.190970 4.226455 3.509156 30 C 10.853287 9.421324 8.849801 2.840527 4.832601 31 C 14.574107 13.090306 12.552465 6.477266 1.158035 32 H 2.151830 2.100882 3.129030 8.564804 16.169169 33 H 2.153131 3.226308 2.128830 7.333009 14.510498 34 H 5.896665 4.199695 4.475593 4.099931 11.196894 35 H 7.398131 6.846001 6.546560 5.502112 10.957058 36 H 6.014954 4.867748 4.026805 2.569574 9.722400 37 H 10.055190 8.029995 8.070405 3.351716 7.729721 38 H 11.848277 9.946847 9.788604 4.096667 5.634921 39 H 13.953426 12.176324 11.881673 5.845772 3.488668 40 H 12.500543 11.272743 10.568698 4.860582 3.489058 41 H 10.074678 8.793693 8.122441 2.467128 5.650667 42 H 3.932071 3.305299 2.070213 4.943839 12.130577 43 H 4.146373 2.796502 2.086426 5.125102 12.452296 11 12 13 14 15 11 C 0.000000 12 C 2.093189 0.000000 13 C 3.481685 2.537106 0.000000 14 C 4.058488 3.622899 1.516485 0.000000 15 C 4.629302 4.122870 2.682971 1.561179 0.000000 16 C 5.024505 5.056961 3.890606 2.586268 1.481394 17 C 5.715236 5.737029 4.980084 3.819865 2.454080 18 C 6.259610 5.852140 5.294461 4.365613 2.817896 19 C 5.704266 4.906455 4.481245 3.867878 2.423583 20 C 4.782405 3.852113 3.153436 2.666038 1.471706 21 C 5.471493 4.789445 2.596754 1.469704 1.577373 22 C 6.610697 6.175561 3.880961 2.616008 2.672308 23 C 8.507666 8.406482 6.082129 4.784080 4.870189 24 C 8.797581 8.377724 6.035306 4.829086 4.724996 25 C 10.196694 9.647498 7.314222 6.184407 5.966878 26 C 11.282507 10.870141 8.492922 7.328990 7.186833 27 C 12.574676 12.062240 9.698261 8.580823 8.365299 28 C 12.881947 12.164299 9.875429 8.846095 8.509119 29 C 11.953750 11.094805 8.891480 7.934307 7.517866 30 C 10.588454 9.790257 7.562639 6.563172 6.183832 31 C 14.281073 13.503154 11.237856 10.244246 9.871370 32 H 1.080357 3.137522 4.463946 4.873769 5.391528 33 H 3.152811 1.080371 2.872506 4.071938 4.445442 34 H 5.137760 5.499591 4.170902 2.766536 2.224201 35 H 7.321642 6.899582 6.326567 5.359343 3.801065 36 H 5.939076 4.878601 2.758440 2.181307 2.210418 37 H 9.281056 9.329944 7.024212 5.723223 5.842989 38 H 11.211097 10.985042 8.590588 7.381271 7.358222 39 H 13.428284 13.002849 10.613579 9.475057 9.304901 40 H 12.382988 11.375036 9.278386 8.418111 7.920209 41 H 9.911498 8.978113 6.851137 5.939202 5.477413 42 H 4.145147 2.665559 1.087013 2.177655 2.912678 43 H 3.901851 3.166329 1.093313 2.117203 3.553246 16 17 18 19 20 16 C 0.000000 17 C 1.346650 0.000000 18 C 2.416203 1.452872 0.000000 19 C 2.759295 2.369490 1.346206 0.000000 20 C 2.442347 2.733539 2.358244 1.332857 0.000000 21 C 2.636014 3.735735 4.064802 3.638919 2.650197 22 C 3.089906 4.141100 4.663095 4.592803 3.875293 23 C 4.717449 5.578932 6.324216 6.625989 6.135257 24 C 4.825142 5.574482 6.012728 6.190285 5.771842 25 C 6.082346 6.657702 6.908427 7.109307 6.839108 26 C 7.156216 7.718253 8.082890 8.394860 8.144753 27 C 8.363540 8.822553 9.054594 9.366540 9.208139 28 C 8.640225 9.001700 9.008236 9.227960 9.153883 29 C 7.786151 8.122496 7.981441 8.085226 8.023698 30 C 6.473858 6.909550 6.864164 6.942746 6.783027 31 C 10.006467 10.296315 10.219741 10.443532 10.437776 32 H 5.542649 6.152180 6.822403 6.424359 5.615854 33 H 5.553821 6.155185 6.028216 4.912098 3.902812 34 H 1.082984 2.110089 3.400536 3.842031 3.432883 35 H 3.304273 2.190121 1.088602 2.162480 3.331292 36 H 3.478081 4.391795 4.383652 3.707088 2.726861 37 H 5.538281 6.342428 7.177218 7.585806 7.139708 38 H 7.208245 7.843358 8.390931 8.768592 8.456141 39 H 9.226687 9.686173 9.990337 10.361119 10.203906 40 H 8.282401 8.531322 8.209362 8.229237 8.243327 41 H 5.924181 6.335670 6.139572 6.080707 5.920896 42 H 4.316225 5.255683 5.275244 4.260590 2.959075 43 H 4.669863 5.863828 6.283150 5.524427 4.197296 21 22 23 24 25 21 C 0.000000 22 C 1.477791 0.000000 23 C 3.889585 2.424124 0.000000 24 C 3.613667 2.216803 1.368197 0.000000 25 C 4.865838 3.587734 2.539463 1.475151 0.000000 26 C 6.099182 4.722181 3.020732 2.506998 1.401387 27 C 7.284532 5.974424 4.404236 3.778261 2.422037 28 C 7.451011 6.306146 5.206647 4.267197 2.792157 29 C 6.490101 5.518820 4.954284 3.765050 2.422208 30 C 5.128325 4.132611 3.773369 2.485927 1.400766 31 C 8.831955 7.726821 6.620381 5.705139 4.230112 32 H 6.296852 7.325340 9.052536 9.463552 10.892309 33 H 5.004720 6.456614 8.791509 8.600620 9.774550 34 H 2.958638 3.055432 4.258672 4.668413 6.013370 35 H 4.884129 5.290221 6.706309 6.308966 7.020376 36 H 1.085496 2.132541 4.487602 3.913932 4.948156 37 H 4.931721 3.483057 1.080146 2.212833 2.944928 38 H 6.294596 4.841040 2.720181 2.734623 2.162661 39 H 8.229155 6.868852 5.065706 4.653946 3.406224 40 H 6.952333 6.156804 5.897597 4.635071 3.406594 41 H 4.472691 3.735244 4.041378 2.677326 2.147411 42 H 2.751336 4.143120 6.476656 6.199911 7.346104 43 H 3.087930 4.117245 6.093224 6.139539 7.417707 26 27 28 29 30 26 C 0.000000 27 C 1.385663 0.000000 28 C 2.407525 1.400236 0.000000 29 C 2.790720 2.428287 1.399057 0.000000 30 C 2.416174 2.790982 2.407670 1.386836 0.000000 31 C 3.721571 2.455517 1.437955 2.455404 3.722485 32 H 11.916436 13.235960 13.615775 12.741046 11.365757 33 H 11.054353 12.177046 12.160630 11.018527 9.769484 34 H 6.940826 8.219312 8.668556 7.958209 6.629443 35 H 8.141740 8.997617 8.872056 7.865140 6.874604 36 H 6.267920 7.333035 7.316015 6.230618 4.939593 37 H 2.910035 4.244319 5.281701 5.312048 4.314247 38 H 1.084509 2.133109 3.385716 3.875145 3.404182 39 H 2.148911 1.084059 2.156950 3.409043 3.875016 40 H 3.874923 3.409209 2.155739 1.084226 2.150263 41 H 3.394649 3.874326 3.393476 2.147284 1.083405 42 H 8.606379 9.722234 9.746555 8.661987 7.393505 43 H 8.510069 9.727290 9.980188 9.075776 7.760263 31 32 33 34 35 31 C 0.000000 32 H 15.028339 0.000000 33 H 13.451086 4.169020 0.000000 34 H 10.064796 5.526669 6.131034 0.000000 35 H 9.997485 7.851239 7.019101 4.186044 0.000000 36 H 8.635391 6.862228 4.858076 3.969628 5.133228 37 H 6.623780 9.747526 9.769122 4.951759 7.501015 38 H 4.586529 11.771845 11.266255 6.832294 8.512089 39 H 2.674255 14.050152 13.155980 9.001657 9.915532 40 H 2.674146 13.214734 11.201823 8.575182 8.028445 41 H 4.599825 10.736652 8.887346 6.231739 6.189714 42 H 11.055311 5.194339 2.568308 4.800173 6.249577 43 H 11.342682 4.809663 3.514643 4.755435 7.300589 36 37 38 39 40 36 H 0.000000 37 H 5.560565 0.000000 38 H 6.617437 2.246504 0.000000 39 H 8.332144 4.695490 2.459754 0.000000 40 H 6.552856 6.334388 4.959319 4.302119 0.000000 41 H 4.136934 4.788962 4.296558 4.958374 2.482322 42 H 2.485448 7.482968 8.834753 10.689298 8.929779 43 H 3.242461 6.970470 8.537626 10.594998 9.516742 41 42 43 41 H 0.000000 42 H 6.578036 0.000000 43 H 7.135249 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276577 0.0637639 0.0618756 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2896765350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000816 -0.000577 0.000384 Rot= 1.000000 0.000012 -0.000004 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2338 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2232 2140. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387485 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004541 -0.000009101 -0.000001048 2 9 -0.000005292 -0.000003984 0.000000063 3 9 -0.000010033 -0.000002860 0.000006106 4 8 0.000004708 -0.000013145 -0.000009706 5 1 -0.000004071 0.000005947 0.000011316 6 7 0.000003493 0.000021349 -0.000030674 7 7 -0.000001682 0.000002948 0.000006411 8 7 -0.000010517 -0.000004291 -0.000023558 9 7 -0.000006698 0.000001039 -0.000000900 10 7 0.000002733 -0.000000935 0.000003178 11 6 0.000008400 0.000005490 0.000028547 12 6 0.000001037 -0.000018596 0.000013013 13 6 -0.000006931 -0.000003011 0.000003046 14 6 -0.000001193 0.000021698 -0.000004902 15 6 0.000004293 -0.000014865 0.000000093 16 6 -0.000010550 0.000011156 -0.000000544 17 6 0.000009247 0.000000041 0.000000459 18 6 -0.000001688 0.000007370 -0.000000058 19 6 -0.000000939 -0.000002107 -0.000004239 20 6 0.000015054 0.000013894 0.000000765 21 6 0.000001993 -0.000004115 0.000009413 22 6 -0.000002527 0.000002501 0.000000693 23 6 0.000008328 0.000004510 -0.000004495 24 6 -0.000002046 -0.000000417 0.000002177 25 6 0.000002753 0.000006234 -0.000000074 26 6 0.000001931 -0.000002145 -0.000012220 27 6 -0.000001880 0.000007191 0.000012917 28 6 0.000004221 -0.000009337 -0.000008787 29 6 -0.000002282 0.000003975 0.000011700 30 6 0.000000659 -0.000019988 -0.000006158 31 6 -0.000006672 -0.000006927 0.000003765 32 1 0.000000261 0.000005971 -0.000001197 33 1 -0.000000764 0.000002195 0.000000412 34 1 0.000001442 -0.000000211 -0.000002458 35 1 0.000004729 0.000001561 0.000006015 36 1 0.000002294 0.000000268 -0.000002224 37 1 0.000001461 -0.000002044 -0.000003373 38 1 -0.000002169 -0.000000527 -0.000000023 39 1 0.000000522 -0.000002665 -0.000002156 40 1 0.000000399 -0.000005364 0.000000589 41 1 0.000000565 -0.000000381 -0.000000076 42 1 -0.000001157 0.000001650 -0.000000476 43 1 0.000003108 0.000000026 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030674 RMS 0.000007769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024557 RMS 0.000004117 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.88D-08 DEPred=-1.32D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.43D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00167 0.00454 0.01011 0.01122 Eigenvalues --- 0.01419 0.01447 0.01558 0.01731 0.01783 Eigenvalues --- 0.01788 0.01821 0.01872 0.02036 0.02082 Eigenvalues --- 0.02095 0.02133 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02213 0.02332 Eigenvalues --- 0.02378 0.02410 0.02492 0.02516 0.02532 Eigenvalues --- 0.02614 0.02906 0.03341 0.04509 0.04693 Eigenvalues --- 0.05740 0.05808 0.06046 0.06627 0.06884 Eigenvalues --- 0.08488 0.08835 0.09265 0.11303 0.12536 Eigenvalues --- 0.12856 0.15745 0.15808 0.15943 0.15983 Eigenvalues --- 0.15995 0.16000 0.16005 0.16054 0.16232 Eigenvalues --- 0.16567 0.17724 0.18105 0.20474 0.21069 Eigenvalues --- 0.21999 0.22387 0.22879 0.23195 0.23705 Eigenvalues --- 0.23858 0.24109 0.24318 0.24604 0.24714 Eigenvalues --- 0.25001 0.25128 0.26017 0.26777 0.27195 Eigenvalues --- 0.29899 0.30078 0.30436 0.31907 0.33243 Eigenvalues --- 0.33363 0.34287 0.34415 0.34866 0.34918 Eigenvalues --- 0.35091 0.35141 0.35226 0.35315 0.35388 Eigenvalues --- 0.35439 0.35455 0.35637 0.35703 0.35866 Eigenvalues --- 0.35971 0.36083 0.37433 0.40379 0.41908 Eigenvalues --- 0.42493 0.43448 0.45362 0.45744 0.46481 Eigenvalues --- 0.46879 0.47691 0.48198 0.48764 0.50224 Eigenvalues --- 0.50660 0.51611 0.51932 0.53544 0.54344 Eigenvalues --- 0.55401 0.56834 0.58037 0.60735 0.62334 Eigenvalues --- 0.64975 0.70230 1.29907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.11563440D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140033 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 0.00000 0.00003 -0.00000 0.00003 3.29514 R2 3.23912 -0.00000 -0.00002 -0.00000 -0.00003 3.23909 R3 2.53572 0.00001 -0.00004 0.00002 -0.00003 2.53569 R4 2.54986 -0.00001 0.00005 -0.00002 0.00003 2.54989 R5 1.84807 -0.00001 -0.00003 -0.00001 -0.00004 1.84803 R6 2.60621 0.00001 -0.00000 0.00002 0.00002 2.60622 R7 2.56107 0.00001 0.00003 0.00000 0.00003 2.56110 R8 2.49872 0.00000 -0.00003 0.00002 -0.00001 2.49871 R9 2.55186 -0.00002 0.00003 -0.00002 0.00001 2.55188 R10 2.49602 -0.00000 -0.00002 0.00000 -0.00002 2.49600 R11 2.53402 -0.00001 0.00003 -0.00002 0.00001 2.53403 R12 2.74942 0.00001 -0.00001 0.00001 -0.00001 2.74941 R13 2.45759 0.00000 -0.00000 -0.00000 -0.00001 2.45758 R14 2.60373 -0.00000 0.00003 -0.00001 0.00002 2.60375 R15 2.18837 0.00000 0.00001 -0.00000 0.00001 2.18838 R16 2.04158 -0.00000 -0.00001 0.00000 -0.00001 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00006 -0.00002 0.00004 2.86578 R19 2.05416 0.00000 -0.00001 0.00000 -0.00001 2.05415 R20 2.06606 0.00000 -0.00002 0.00001 -0.00001 2.06605 R21 2.95020 -0.00000 -0.00003 -0.00001 -0.00004 2.95016 R22 2.77734 0.00000 -0.00005 0.00001 -0.00004 2.77729 R23 2.79943 0.00000 -0.00006 0.00001 -0.00005 2.79938 R24 2.78112 0.00000 -0.00010 0.00003 -0.00007 2.78105 R25 2.98080 -0.00000 0.00016 -0.00003 0.00013 2.98094 R26 2.54480 -0.00001 0.00002 -0.00001 0.00001 2.54481 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74553 0.00001 -0.00002 0.00000 -0.00001 2.74552 R29 2.54396 -0.00000 0.00007 -0.00001 0.00006 2.54402 R30 2.05716 -0.00000 0.00001 -0.00000 0.00001 2.05717 R31 2.51874 -0.00000 0.00006 -0.00001 0.00005 2.51879 R32 2.79262 -0.00000 -0.00000 -0.00001 -0.00001 2.79261 R33 2.05129 0.00000 -0.00001 0.00000 -0.00001 2.05128 R34 2.58552 -0.00000 0.00001 -0.00000 0.00001 2.58553 R35 2.04118 -0.00000 -0.00001 0.00000 -0.00001 2.04117 R36 2.78763 -0.00000 0.00001 -0.00000 0.00001 2.78764 R37 2.64824 -0.00000 0.00002 -0.00001 0.00001 2.64825 R38 2.64706 -0.00001 0.00004 -0.00002 0.00002 2.64708 R39 2.61852 0.00001 -0.00001 0.00001 -0.00000 2.61852 R40 2.04943 -0.00000 -0.00002 0.00000 -0.00001 2.04941 R41 2.64606 -0.00001 0.00002 -0.00001 0.00001 2.64607 R42 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R43 2.64383 -0.00000 0.00001 -0.00001 0.00000 2.64384 R44 2.71734 0.00001 -0.00004 0.00002 -0.00002 2.71733 R45 2.62074 0.00001 -0.00002 0.00002 -0.00001 2.62073 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04734 0.00000 -0.00002 0.00001 -0.00001 2.04733 A1 1.55371 -0.00001 0.00002 -0.00002 -0.00000 1.55371 A2 1.87030 -0.00000 -0.00003 0.00004 0.00001 1.87030 A3 1.79486 -0.00002 0.00001 -0.00004 -0.00002 1.79483 A4 1.79503 -0.00001 -0.00001 0.00000 -0.00001 1.79502 A5 1.91220 0.00001 0.00001 -0.00001 -0.00000 1.91220 A6 2.09740 0.00000 -0.00009 0.00004 -0.00006 2.09735 A7 2.27356 -0.00001 0.00008 -0.00003 0.00006 2.27362 A8 1.94936 -0.00000 0.00001 -0.00001 0.00001 1.94937 A9 1.99852 0.00002 0.00000 0.00001 0.00002 1.99854 A10 2.15968 -0.00001 0.00002 -0.00003 -0.00001 2.15967 A11 2.12499 -0.00001 -0.00003 0.00001 -0.00001 2.12498 A12 1.92415 0.00001 -0.00001 0.00003 0.00001 1.92416 A13 2.21699 -0.00001 0.00005 -0.00002 0.00003 2.21702 A14 2.14204 -0.00000 -0.00004 -0.00001 -0.00005 2.14199 A15 1.92404 0.00001 -0.00002 0.00001 -0.00001 1.92403 A16 1.88826 -0.00000 0.00005 -0.00002 0.00003 1.88829 A17 1.90416 -0.00000 -0.00001 -0.00000 -0.00001 1.90415 A18 1.96323 -0.00000 0.00001 -0.00000 0.00000 1.96324 A19 1.87318 -0.00000 -0.00003 0.00001 -0.00002 1.87316 A20 1.91041 0.00000 0.00001 -0.00000 0.00000 1.91041 A21 1.97959 -0.00000 0.00000 -0.00001 -0.00000 1.97958 A22 2.00551 0.00000 -0.00003 0.00002 -0.00001 2.00550 A23 2.00201 -0.00000 -0.00000 -0.00003 -0.00004 2.00198 A24 2.11743 -0.00000 -0.00008 0.00003 -0.00005 2.11738 A25 2.10860 0.00000 0.00005 0.00000 0.00006 2.10865 A26 2.03164 0.00000 0.00006 0.00000 0.00006 2.03170 A27 2.14723 -0.00000 0.00007 0.00000 0.00008 2.14731 A28 1.94765 -0.00000 0.00003 -0.00000 0.00003 1.94768 A29 2.07699 0.00000 -0.00003 0.00001 -0.00003 2.07697 A30 2.10640 -0.00000 -0.00011 -0.00001 -0.00012 2.10627 A31 2.10007 0.00000 -0.00002 0.00001 -0.00001 2.10007 A32 2.08555 -0.00000 -0.00000 -0.00001 -0.00001 2.08554 A33 2.09747 0.00000 0.00002 -0.00000 0.00002 2.09749 A34 2.10960 -0.00001 0.00005 -0.00003 0.00002 2.10963 A35 2.07424 0.00001 -0.00002 0.00002 0.00000 2.07424 A36 2.08182 -0.00000 -0.00002 -0.00000 -0.00002 2.08179 A37 2.01793 -0.00000 0.00015 -0.00002 0.00012 2.01806 A38 2.06512 0.00000 -0.00011 0.00003 -0.00009 2.06503 A39 2.18077 -0.00000 0.00001 -0.00003 -0.00002 2.18076 A40 2.15276 0.00000 -0.00024 0.00004 -0.00020 2.15256 A41 2.06048 -0.00000 -0.00007 0.00001 -0.00006 2.06042 A42 2.12876 0.00000 -0.00008 0.00002 -0.00006 2.12871 A43 2.08551 -0.00000 0.00017 -0.00003 0.00014 2.08565 A44 2.18394 0.00000 0.00002 -0.00001 0.00001 2.18394 A45 2.03194 -0.00000 0.00004 -0.00000 0.00004 2.03197 A46 2.12898 0.00000 -0.00002 -0.00002 -0.00004 2.12895 A47 1.93492 -0.00000 -0.00002 -0.00001 -0.00003 1.93489 A48 1.94930 0.00000 -0.00001 0.00003 0.00002 1.94932 A49 1.99291 0.00000 -0.00002 0.00001 -0.00001 1.99290 A50 2.19245 0.00000 0.00000 -0.00001 -0.00001 2.19244 A51 2.09776 -0.00000 0.00002 -0.00000 0.00002 2.09778 A52 1.93197 0.00001 0.00000 0.00002 0.00002 1.93199 A53 2.10067 -0.00001 0.00001 -0.00003 -0.00002 2.10065 A54 2.25055 -0.00000 -0.00001 0.00001 -0.00000 2.25054 A55 1.99677 -0.00000 -0.00001 -0.00001 -0.00002 1.99676 A56 2.07862 -0.00000 0.00000 -0.00001 -0.00000 2.07861 A57 2.20777 0.00000 0.00001 0.00001 0.00002 2.20780 A58 2.11627 0.00000 0.00000 0.00001 0.00001 2.11628 A59 2.08750 -0.00000 0.00000 -0.00000 0.00000 2.08750 A60 2.07941 -0.00000 -0.00001 -0.00001 -0.00001 2.07940 A61 2.10647 0.00000 0.00000 0.00000 0.00001 2.10647 A62 2.10096 0.00000 0.00003 0.00000 0.00004 2.10099 A63 2.07573 -0.00000 -0.00003 -0.00001 -0.00004 2.07569 A64 2.08703 -0.00000 -0.00001 0.00000 -0.00000 2.08703 A65 2.10227 -0.00000 -0.00000 -0.00001 -0.00001 2.10226 A66 2.09388 0.00000 0.00001 0.00000 0.00001 2.09389 A67 2.10016 -0.00000 0.00001 -0.00000 0.00001 2.10017 A68 2.09087 -0.00000 -0.00002 0.00001 -0.00001 2.09086 A69 2.09214 0.00000 0.00001 -0.00000 0.00000 2.09215 A70 2.08725 -0.00000 -0.00001 -0.00000 -0.00001 2.08724 A71 2.09341 0.00000 0.00000 0.00000 0.00001 2.09342 A72 2.10253 -0.00000 0.00001 -0.00000 0.00000 2.10253 A73 2.10602 0.00000 0.00001 0.00001 0.00002 2.10604 A74 2.07844 -0.00000 -0.00001 0.00000 -0.00001 2.07843 A75 2.09872 -0.00000 0.00000 -0.00001 -0.00001 2.09871 A76 3.14164 0.00001 -0.00003 0.00005 0.00002 3.14166 A77 3.14149 0.00000 -0.00036 0.00047 0.00011 3.14160 D1 0.00864 -0.00000 0.00002 0.00001 0.00003 0.00866 D2 3.13749 -0.00000 0.00004 -0.00001 0.00004 3.13753 D3 -0.00968 0.00000 0.00002 -0.00001 0.00002 -0.00966 D4 3.12852 0.00000 0.00024 0.00001 0.00024 3.12876 D5 -0.89807 -0.00000 0.00021 -0.00010 0.00012 -0.89795 D6 1.64422 -0.00000 0.00003 -0.00003 0.00000 1.64422 D7 2.86365 -0.00000 0.00012 -0.00005 0.00007 2.86372 D8 -0.00677 0.00000 -0.00015 0.00025 0.00011 -0.00667 D9 3.13460 0.00000 0.00004 -0.00006 -0.00002 3.13458 D10 0.00556 -0.00000 0.00001 -0.00008 -0.00007 0.00549 D11 -3.13149 -0.00000 -0.00000 -0.00005 -0.00005 -3.13154 D12 -0.00128 -0.00000 -0.00019 0.00024 0.00004 -0.00123 D13 3.13367 0.00000 -0.00005 0.00017 0.00012 3.13379 D14 0.00508 -0.00000 0.00021 -0.00031 -0.00009 0.00499 D15 -3.13630 0.00000 0.00003 0.00000 0.00003 -3.13627 D16 -0.00288 0.00000 0.00012 -0.00010 0.00002 -0.00286 D17 3.13440 -0.00000 0.00013 -0.00013 0.00000 3.13440 D18 -3.13695 0.00000 -0.00005 -0.00002 -0.00007 -3.13701 D19 0.00033 -0.00000 -0.00004 -0.00005 -0.00008 0.00025 D20 -0.82748 -0.00000 -0.00052 0.00015 -0.00037 -0.82785 D21 -2.98087 -0.00000 -0.00055 0.00016 -0.00039 -2.98126 D22 1.22533 0.00000 -0.00058 0.00017 -0.00041 1.22492 D23 2.30591 0.00000 -0.00034 0.00006 -0.00028 2.30563 D24 0.15252 0.00000 -0.00037 0.00007 -0.00030 0.15222 D25 -1.92447 0.00000 -0.00040 0.00009 -0.00031 -1.92478 D26 -0.00500 0.00000 -0.00005 -0.00001 -0.00007 -0.00506 D27 -3.13461 0.00000 -0.00008 0.00000 -0.00007 -3.13469 D28 -0.00279 0.00000 0.00007 0.00001 0.00008 -0.00271 D29 -3.13774 0.00000 0.00001 0.00001 0.00002 -3.13772 D30 1.20830 0.00000 0.00005 0.00006 0.00011 1.20841 D31 -1.29120 0.00000 0.00022 -0.00000 0.00022 -1.29099 D32 -2.59531 0.00000 0.00012 -0.00000 0.00012 -2.59519 D33 -2.96579 0.00000 0.00010 0.00005 0.00015 -2.96564 D34 0.81789 0.00000 0.00027 -0.00002 0.00025 0.81815 D35 -0.48621 -0.00000 0.00018 -0.00002 0.00016 -0.48606 D36 -0.86355 0.00000 0.00009 0.00005 0.00014 -0.86341 D37 2.92013 -0.00000 0.00026 -0.00001 0.00024 2.92038 D38 1.61602 -0.00000 0.00016 -0.00001 0.00015 1.61617 D39 -0.04054 -0.00000 0.00012 -0.00006 0.00006 -0.04048 D40 -2.56032 -0.00000 -0.00017 -0.00006 -0.00023 -2.56055 D41 2.45018 -0.00000 -0.00004 0.00000 -0.00004 2.45014 D42 -0.06959 -0.00000 -0.00033 -0.00001 -0.00033 -0.06993 D43 0.07517 -0.00000 -0.00005 -0.00005 -0.00010 0.07507 D44 2.66986 -0.00000 0.00006 -0.00002 0.00004 2.66990 D45 -2.39654 -0.00000 -0.00013 0.00000 -0.00012 -2.39666 D46 0.19815 0.00000 -0.00002 0.00004 0.00002 0.19817 D47 -2.86872 0.00000 -0.00016 -0.00002 -0.00018 -2.86890 D48 0.28761 0.00000 -0.00015 -0.00002 -0.00017 0.28744 D49 -0.28013 -0.00000 0.00011 -0.00001 0.00010 -0.28004 D50 2.87620 -0.00000 0.00012 -0.00002 0.00010 2.87631 D51 2.30095 -0.00000 -0.00012 -0.00003 -0.00015 2.30080 D52 -0.82590 -0.00000 -0.00011 -0.00004 -0.00015 -0.82605 D53 0.06005 0.00000 0.00005 -0.00001 0.00004 0.06009 D54 3.06525 0.00000 0.00021 -0.00001 0.00020 3.06545 D55 -2.48581 -0.00000 -0.00024 -0.00001 -0.00025 -2.48606 D56 0.51940 -0.00000 -0.00008 -0.00002 -0.00009 0.51931 D57 1.22701 0.00000 -0.00003 0.00000 -0.00003 1.22698 D58 -2.05097 0.00000 0.00013 -0.00000 0.00012 -2.05084 D59 -0.20726 0.00000 0.00006 0.00001 0.00008 -0.20719 D60 -2.55936 0.00000 0.00012 0.00000 0.00012 -2.55924 D61 2.32196 -0.00000 -0.00014 -0.00001 -0.00015 2.32182 D62 -0.03014 -0.00000 -0.00008 -0.00001 -0.00010 -0.03023 D63 3.13366 0.00000 -0.00007 0.00006 -0.00001 3.13365 D64 -0.21031 0.00000 -0.00000 -0.00000 -0.00001 -0.21031 D65 -0.02278 0.00000 -0.00008 0.00007 -0.00001 -0.02279 D66 2.91644 0.00000 -0.00002 0.00000 -0.00001 2.91643 D67 -2.83413 -0.00000 0.00003 -0.00005 -0.00002 -2.83415 D68 0.50707 0.00000 -0.00022 0.00009 -0.00013 0.50694 D69 0.50571 0.00000 -0.00004 0.00002 -0.00002 0.50569 D70 -2.43627 0.00000 -0.00029 0.00016 -0.00013 -2.43640 D71 -0.26982 -0.00000 0.00003 -0.00004 -0.00001 -0.26984 D72 2.65717 -0.00000 0.00029 -0.00019 0.00010 2.65727 D73 2.74765 0.00000 0.00019 0.00004 0.00023 2.74787 D74 -0.25203 0.00000 0.00002 0.00004 0.00007 -0.25197 D75 -0.11777 0.00000 -0.00002 0.00020 0.00019 -0.11758 D76 3.01038 0.00000 0.00001 0.00019 0.00020 3.01058 D77 1.20239 0.00000 -0.00007 0.00019 0.00011 1.20251 D78 -1.95264 0.00000 -0.00004 0.00017 0.00012 -1.95251 D79 -2.73437 0.00000 -0.00013 0.00018 0.00005 -2.73433 D80 0.39378 0.00000 -0.00010 0.00016 0.00006 0.39384 D81 0.00924 -0.00000 -0.00006 -0.00000 -0.00006 0.00918 D82 -3.13957 -0.00000 0.00000 0.00000 0.00001 -3.13957 D83 -3.12859 -0.00000 -0.00029 -0.00002 -0.00031 -3.12890 D84 0.00578 -0.00000 -0.00023 -0.00001 -0.00024 0.00554 D85 -3.02886 -0.00000 -0.00223 -0.00017 -0.00240 -3.03126 D86 0.11374 -0.00000 -0.00219 -0.00017 -0.00236 0.11139 D87 0.12026 -0.00000 -0.00230 -0.00017 -0.00247 0.11779 D88 -3.02032 -0.00000 -0.00225 -0.00017 -0.00242 -3.02275 D89 -3.13394 -0.00000 -0.00007 -0.00001 -0.00008 -3.13403 D90 0.01557 -0.00000 -0.00025 -0.00002 -0.00027 0.01530 D91 0.00664 -0.00000 -0.00011 -0.00001 -0.00012 0.00652 D92 -3.12703 -0.00000 -0.00029 -0.00002 -0.00031 -3.12734 D93 3.13539 0.00000 0.00005 0.00001 0.00006 3.13545 D94 -0.00490 0.00000 0.00004 0.00001 0.00005 -0.00485 D95 -0.00522 0.00000 0.00009 0.00001 0.00010 -0.00511 D96 3.13768 0.00000 0.00008 0.00001 0.00009 3.13777 D97 -0.00341 0.00000 0.00006 0.00001 0.00007 -0.00334 D98 -3.14114 -0.00000 -0.00003 -0.00000 -0.00003 -3.14117 D99 3.13037 0.00000 0.00023 0.00002 0.00025 3.13062 D100 -0.00735 0.00000 0.00015 0.00001 0.00015 -0.00720 D101 -0.00131 0.00000 0.00002 -0.00001 0.00001 -0.00130 D102 -3.14077 -0.00000 -0.00002 -0.00002 -0.00004 -3.14081 D103 3.13643 0.00000 0.00010 0.00001 0.00011 3.13654 D104 -0.00303 -0.00000 0.00007 -0.00001 0.00006 -0.00297 D105 0.00272 -0.00000 -0.00004 0.00001 -0.00003 0.00268 D106 -3.14017 -0.00000 -0.00003 0.00000 -0.00003 -3.14020 D107 -3.14101 0.00000 -0.00000 0.00002 0.00002 -3.14100 D108 -0.00071 0.00000 0.00000 0.00002 0.00002 -0.00069 D109 0.00059 -0.00000 -0.00001 -0.00001 -0.00002 0.00057 D110 3.14087 -0.00000 -0.00001 -0.00001 -0.00001 3.14086 D111 -3.13970 -0.00000 -0.00002 -0.00000 -0.00003 -3.13973 D112 0.00058 -0.00000 -0.00002 -0.00000 -0.00002 0.00056 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.008053 0.000006 NO RMS Displacement 0.001400 0.000004 NO Predicted change in Energy=-2.057832D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630919 5.306223 7.291920 2 9 0 -1.108589 7.932102 3.831499 3 9 0 3.896403 9.618921 3.888847 4 8 0 3.108591 5.624349 4.903090 5 1 0 3.251474 5.387350 3.965128 6 7 0 5.261056 7.454118 0.953973 7 7 0 4.347840 6.051557 2.459077 8 7 0 4.951884 7.084447 3.085044 9 7 0 2.052324 7.542610 8.479721 10 7 0 -0.384095 9.408125 15.451697 11 6 0 4.556679 6.319059 1.182591 12 6 0 5.487853 7.909924 2.174292 13 6 0 4.938269 7.168112 4.537499 14 6 0 3.536895 6.925418 5.063847 15 6 0 2.419705 8.007134 4.926071 16 6 0 1.063508 7.514597 4.590524 17 6 0 0.120636 8.367802 4.147229 18 6 0 0.352530 9.798423 4.249060 19 6 0 1.641310 10.184350 4.199434 20 6 0 2.663910 9.345690 4.365323 21 6 0 3.072182 7.577216 6.296390 22 6 0 2.289771 6.919090 7.363417 23 6 0 0.995580 5.527536 8.868415 24 6 0 1.318584 6.766648 9.350333 25 6 0 0.952116 7.318345 10.668444 26 6 0 0.322078 6.526887 11.638262 27 6 0 -0.025090 7.059551 12.869442 28 6 0 0.260942 8.401814 13.147264 29 6 0 0.894549 9.201902 12.190306 30 6 0 1.235932 8.658534 10.960870 31 6 0 -0.096372 8.959187 14.423726 32 1 0 4.187796 5.673612 0.398698 33 1 0 6.018090 8.811819 2.443796 34 1 0 0.831117 6.464479 4.717418 35 1 0 -0.478589 10.436557 4.544163 36 1 0 3.700965 8.369425 6.690509 37 1 0 0.425029 4.742267 9.342264 38 1 0 0.104897 5.483382 11.438071 39 1 0 -0.511988 6.443641 13.616948 40 1 0 1.114220 10.240117 12.412558 41 1 0 1.726258 9.268609 10.211776 42 1 0 5.327565 8.141444 4.825007 43 1 0 5.580264 6.383623 4.947057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135626 0.000000 3 F 5.942447 5.281911 0.000000 4 O 2.826875 4.925306 4.195943 0.000000 5 H 3.701395 5.050126 4.281115 0.977936 0.000000 6 N 7.613207 7.005784 3.893859 4.855583 4.168573 7 N 5.594064 5.932336 3.869641 2.773345 1.977720 8 N 5.647007 6.164823 2.860716 2.972357 2.558531 9 N 2.567076 5.634629 5.365428 4.193770 5.144382 10 N 9.352424 11.735950 12.331528 11.738352 12.701388 11 C 6.849073 6.458629 4.318434 4.052369 3.211565 12 C 6.917031 6.801461 2.897082 4.281482 3.817312 13 C 4.689565 6.135683 2.740930 2.421690 2.518730 14 C 3.349454 4.910460 2.960546 1.379154 1.911623 15 C 3.676186 3.694939 2.419572 2.480475 2.911791 16 C 3.535026 2.338468 3.598031 2.802338 3.115044 17 C 4.641476 1.341832 3.986035 4.126225 4.326477 18 C 5.574329 2.406736 3.566652 5.044454 5.286025 19 C 5.775785 3.573505 2.345553 4.841658 5.065446 20 C 5.094049 4.063859 1.349341 3.786200 4.021672 21 C 2.868053 4.866259 3.262539 2.399229 3.203506 22 C 1.743713 5.004946 4.684335 2.898280 3.849607 23 C 1.714052 5.964896 7.067553 4.494218 5.399161 24 C 2.543120 6.140600 6.678954 4.928178 5.885487 25 C 3.988775 7.167078 7.741085 6.384301 7.345083 26 C 4.700402 8.060210 9.076888 7.344506 8.291978 27 C 6.076618 9.144382 10.128157 8.680007 9.634259 28 C 6.763474 9.427604 10.020789 9.153678 10.116418 29 C 6.301805 8.688763 8.837378 8.414534 9.368002 30 C 4.985499 7.540053 7.616689 7.029212 7.981445 31 C 8.196971 10.689937 11.285440 10.584679 11.547656 32 H 7.361324 6.703476 5.275558 4.632133 3.698387 33 H 7.418947 7.313629 2.690937 4.967220 4.657854 34 H 2.934161 2.588673 4.475825 2.434580 2.753957 35 H 6.190357 2.679008 4.498725 6.012823 6.304217 36 H 3.745663 5.612219 3.073881 3.328846 4.064790 37 H 2.444612 6.549470 8.097650 5.261733 6.108888 38 H 4.421617 8.082618 9.405794 7.193609 8.108949 39 H 6.774345 9.915970 11.142363 9.471597 10.413310 40 H 7.129602 9.159824 8.987774 9.037419 9.973780 41 H 4.922921 7.108483 6.694152 6.585864 7.510730 42 H 5.271558 6.515747 2.259990 3.356443 3.554516 43 H 4.717679 6.955790 3.797676 2.586039 2.716617 6 7 8 9 10 6 N 0.000000 7 N 2.250885 0.000000 8 N 2.184881 1.350394 0.000000 9 N 8.181729 6.613682 6.141653 0.000000 10 N 15.680238 14.229052 13.667709 7.617396 0.000000 11 C 1.355276 1.320828 2.088380 7.811336 15.413012 12 C 1.322261 2.198696 1.340949 7.190008 14.594994 13 C 3.609384 2.432106 1.454927 4.900004 12.347669 14 C 4.488132 2.864628 2.437857 3.775324 11.377408 15 C 4.914943 3.691618 3.263842 3.602663 10.982389 16 C 5.554060 4.179760 4.191774 4.013029 11.119626 17 C 6.120100 5.107260 5.110401 4.814857 11.363451 18 C 6.359795 5.762425 5.465771 5.086894 11.233611 19 C 5.575818 5.237759 4.670242 5.046641 11.459416 20 C 4.686206 4.161815 3.462248 4.533587 11.497909 21 C 5.774751 4.322026 3.753511 2.410029 9.955788 22 C 7.084897 5.388953 5.041693 1.300497 8.874971 23 C 9.194803 7.252025 7.178001 2.308314 7.765440 24 C 9.301320 7.561557 7.249532 1.377844 6.863174 25 C 10.628092 8.973817 8.576760 2.459931 5.388149 26 C 11.807087 10.034447 9.741844 3.741901 4.831407 27 C 13.041374 11.336413 10.977493 4.880435 3.508949 28 C 13.212707 11.681772 11.179833 5.072794 2.595986 29 C 12.180982 10.795680 10.190750 4.226362 3.509149 30 C 10.853121 9.421294 8.849558 2.840402 4.832587 31 C 14.574001 13.090383 12.552499 6.477250 1.158039 32 H 2.151841 2.100861 3.129015 8.564831 16.169154 33 H 2.153143 3.226301 2.128805 7.332843 14.510308 34 H 5.896378 4.199755 4.475458 4.099834 11.196720 35 H 7.397834 6.846184 6.546428 5.501734 10.956317 36 H 6.014941 4.867851 4.026828 2.569615 9.722398 37 H 10.055084 8.030003 8.070379 3.351714 7.729818 38 H 11.848463 9.947246 9.789267 4.096916 5.634883 39 H 13.953495 12.176606 11.882152 5.845898 3.488671 40 H 12.500289 11.272627 10.568276 4.860432 3.489057 41 H 10.074427 8.793546 8.121917 2.466862 5.650649 42 H 3.932143 3.305316 2.070230 4.943960 12.130708 43 H 4.146392 2.796280 2.086410 5.125361 12.452657 11 12 13 14 15 11 C 0.000000 12 C 2.093182 0.000000 13 C 3.481653 2.537140 0.000000 14 C 4.058544 3.622847 1.516506 0.000000 15 C 4.629244 4.122532 2.682929 1.561155 0.000000 16 C 5.024497 5.056609 3.890583 2.586274 1.481370 17 C 5.715322 5.736650 4.980076 3.819880 2.454057 18 C 6.259719 5.851720 5.294406 4.365572 2.817849 19 C 5.704489 4.906129 4.481285 3.867957 2.423668 20 C 4.782557 3.851843 3.153442 2.666038 1.471668 21 C 5.471529 4.789349 2.596795 1.469681 1.577444 22 C 6.610713 6.175476 3.881026 2.615986 2.672336 23 C 8.507634 8.406402 6.082197 4.784046 4.870176 24 C 8.797590 8.377675 6.035450 4.829085 4.724972 25 C 10.196708 9.647461 7.314401 6.184414 5.966833 26 C 11.282557 10.870362 8.493599 7.329175 7.186423 27 C 12.574714 12.062418 9.698865 8.580970 8.364932 28 C 12.881950 12.164238 9.875599 8.846086 8.509057 29 C 11.953734 11.094512 8.891199 7.934153 7.518157 30 C 10.588448 9.789954 7.562297 6.563002 6.184209 31 C 14.281064 13.503079 11.238017 10.244226 9.871296 32 H 1.080354 3.137511 4.463901 4.873839 5.391528 33 H 3.152810 1.080369 2.872522 4.071794 4.444950 34 H 5.137700 5.499272 4.170871 2.766534 2.224170 35 H 7.321741 6.899174 6.326542 5.359318 3.801060 36 H 5.939142 4.878558 2.758537 2.181308 2.210458 37 H 9.281005 9.329848 7.024231 5.723172 5.843017 38 H 11.211225 10.985533 8.591722 7.381653 7.357567 39 H 13.428333 13.003171 10.614450 9.475288 9.304336 40 H 12.382947 11.374558 9.277776 8.417847 7.920732 41 H 9.911473 8.977570 6.850293 5.938865 5.478217 42 H 4.145184 2.665630 1.087009 2.177674 2.912714 43 H 3.901678 3.166443 1.093306 2.117201 3.553219 16 17 18 19 20 16 C 0.000000 17 C 1.346654 0.000000 18 C 2.416185 1.452867 0.000000 19 C 2.759418 2.369604 1.346237 0.000000 20 C 2.442316 2.733510 2.358169 1.332884 0.000000 21 C 2.636033 3.735712 4.064705 3.638923 2.650133 22 C 3.089869 4.140988 4.662905 4.592735 3.875170 23 C 4.717349 5.578731 6.323957 6.625879 6.135101 24 C 4.824963 5.574142 6.012313 6.190040 5.771627 25 C 6.082107 6.657249 6.907878 7.108942 6.838838 26 C 7.155131 7.716549 8.081101 8.393663 8.144045 27 C 8.362571 8.820984 9.052901 9.365378 9.207453 28 C 8.639969 9.001193 9.007605 9.227487 9.153560 29 C 7.786670 8.123161 7.982043 8.085598 8.023819 30 C 6.474537 6.910435 6.864994 6.943303 6.783255 31 C 10.006199 10.295786 10.219083 10.443022 10.437433 32 H 5.542726 6.152393 6.822655 6.424713 5.616093 33 H 5.553297 6.154575 6.027514 4.911446 3.902282 34 H 1.082985 2.110104 3.400528 3.842156 3.432854 35 H 3.304250 2.190063 1.088605 2.162503 3.331258 36 H 3.478053 4.391701 4.383461 3.706964 2.726732 37 H 5.538276 6.342361 7.177096 7.585796 7.139610 38 H 7.206501 7.840695 8.388253 8.766842 8.455160 39 H 9.225262 9.683913 9.987957 10.359496 10.202979 40 H 8.283432 8.532786 8.210845 8.230209 8.243757 41 H 5.925729 6.337839 6.141809 6.082274 5.921667 42 H 4.316260 5.255733 5.275250 4.260666 2.959151 43 H 4.669830 5.863807 6.283093 5.524475 4.197306 21 22 23 24 25 21 C 0.000000 22 C 1.477783 0.000000 23 C 3.889573 2.424123 0.000000 24 C 3.613681 2.216816 1.368201 0.000000 25 C 4.865855 3.587746 2.539486 1.475156 0.000000 26 C 6.099333 4.722281 3.020655 2.507017 1.401392 27 C 7.284647 5.974497 4.404208 3.778278 2.422045 28 C 7.451007 6.306148 5.206699 4.267208 2.792164 29 C 6.489987 5.518762 4.954405 3.765065 2.422223 30 C 5.128199 4.132542 3.773497 2.485939 1.400775 31 C 8.831939 7.726812 6.620427 5.705142 4.230110 32 H 6.296910 7.325369 9.052497 9.463555 10.892311 33 H 5.004508 6.456428 8.791351 8.600484 9.774425 34 H 2.958667 3.055430 4.258602 4.668279 6.013189 35 H 4.884066 5.290046 6.706028 6.308512 7.019756 36 H 1.085492 2.132545 4.487619 3.913987 4.948223 37 H 4.931704 3.483052 1.080143 2.212832 2.944954 38 H 6.294902 4.841253 2.719999 2.734677 2.162682 39 H 8.229327 6.868955 5.065626 4.653959 3.406227 40 H 6.952134 6.156701 5.897749 4.635081 3.406606 41 H 4.472422 3.735095 4.041551 2.677329 2.147411 42 H 2.751377 4.143171 6.476709 6.200045 7.346278 43 H 3.088016 4.117386 6.093379 6.139826 7.418068 26 27 28 29 30 26 C 0.000000 27 C 1.385662 0.000000 28 C 2.407525 1.400239 0.000000 29 C 2.790731 2.428298 1.399059 0.000000 30 C 2.416176 2.790980 2.407661 1.386833 0.000000 31 C 3.721557 2.455503 1.437947 2.455402 3.722472 32 H 11.916361 13.235887 13.615771 12.741127 11.365858 33 H 11.054577 12.177215 12.160473 11.018044 9.768986 34 H 6.939820 8.218437 8.668372 7.958741 6.630117 35 H 8.139584 8.995560 8.871327 7.865963 6.875687 36 H 6.268340 7.333381 7.316044 6.230310 4.939226 37 H 2.909824 4.244219 5.281784 5.312263 4.314463 38 H 1.084503 2.133079 3.385696 3.875151 3.404196 39 H 2.148905 1.084057 2.156957 3.409055 3.875013 40 H 3.874932 3.409219 2.155744 1.084224 2.150260 41 H 3.394646 3.874319 3.393461 2.147271 1.083399 42 H 8.607098 9.722877 9.746713 8.661629 7.393081 43 H 8.511244 9.728364 9.980566 9.075422 7.759793 31 32 33 34 35 31 C 0.000000 32 H 15.028323 0.000000 33 H 13.450913 4.169022 0.000000 34 H 10.064602 5.526672 6.130583 0.000000 35 H 9.996723 7.851476 7.018415 4.186019 0.000000 36 H 8.635405 6.862310 4.857916 3.969627 5.133080 37 H 6.623860 9.747471 9.768953 4.951779 7.500882 38 H 4.586487 11.771746 11.266824 6.830602 8.508840 39 H 2.674247 14.050019 13.156349 9.000333 9.912614 40 H 2.674155 13.214866 11.201080 8.576175 8.030397 41 H 4.599809 10.736837 8.886506 6.233169 6.192519 42 H 11.055459 5.194370 2.568345 4.800191 6.249627 43 H 11.343059 4.809433 3.514846 4.755383 7.300569 36 37 38 39 40 36 H 0.000000 37 H 5.560561 0.000000 38 H 6.618179 2.245917 0.000000 39 H 8.332657 4.695274 2.459705 0.000000 40 H 6.552297 6.334670 4.959323 4.302131 0.000000 41 H 4.136099 4.789261 4.296575 4.958365 2.482310 42 H 2.485538 7.482972 8.835958 10.690235 8.929033 43 H 3.242653 6.970534 8.539517 10.596516 9.515872 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.133987 1.780081 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276703 0.0637642 0.0618782 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3010265997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.001902 -0.001315 0.000894 Rot= 1.000000 0.000026 -0.000010 -0.000073 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1793 1301. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2741 1305. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387487 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002612 -0.000004662 -0.000004513 2 9 -0.000012111 -0.000007626 -0.000001128 3 9 -0.000015778 -0.000003746 0.000007367 4 8 0.000006808 -0.000003113 -0.000003685 5 1 -0.000002705 0.000000810 -0.000002574 6 7 0.000006967 0.000002333 -0.000023694 7 7 0.000009187 0.000002007 0.000012720 8 7 -0.000014297 -0.000012867 -0.000020739 9 7 -0.000011080 -0.000002160 0.000000670 10 7 0.000000889 -0.000004057 -0.000005827 11 6 -0.000004343 0.000021179 0.000014912 12 6 -0.000000814 -0.000012585 0.000022897 13 6 -0.000015032 -0.000002054 0.000006533 14 6 0.000012005 0.000013000 -0.000015897 15 6 -0.000007500 -0.000009862 0.000021829 16 6 -0.000013683 0.000002499 -0.000003081 17 6 0.000026070 0.000010536 0.000002191 18 6 -0.000002472 0.000008173 -0.000003184 19 6 -0.000009365 -0.000022751 0.000002914 20 6 0.000029432 0.000032651 -0.000013083 21 6 -0.000003361 0.000000482 0.000006356 22 6 -0.000004280 -0.000007050 0.000003547 23 6 0.000009949 0.000008804 0.000001741 24 6 0.000000047 0.000002815 -0.000002706 25 6 0.000002986 0.000008806 0.000001361 26 6 0.000003285 0.000003734 -0.000009945 27 6 0.000001235 0.000009840 0.000005820 28 6 0.000001173 -0.000009626 -0.000011071 29 6 -0.000005878 -0.000003054 0.000014295 30 6 0.000000131 -0.000025363 -0.000009126 31 6 -0.000002379 -0.000000911 0.000019136 32 1 0.000001253 0.000004930 -0.000003909 33 1 -0.000000047 0.000004601 -0.000003465 34 1 -0.000000162 -0.000000240 -0.000001711 35 1 0.000006880 0.000004743 0.000005776 36 1 0.000004237 0.000002007 -0.000002210 37 1 0.000000755 -0.000004110 -0.000004826 38 1 -0.000002076 -0.000003264 -0.000001698 39 1 -0.000000265 -0.000002463 -0.000000277 40 1 0.000000153 -0.000003998 0.000001428 41 1 0.000001385 -0.000000030 -0.000001783 42 1 -0.000001805 0.000003675 -0.000001009 43 1 0.000007216 -0.000002036 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032651 RMS 0.000009543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018795 RMS 0.000004824 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -2.63D-08 DEPred=-2.06D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.08D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00163 0.00409 0.00971 0.01173 Eigenvalues --- 0.01375 0.01446 0.01570 0.01742 0.01788 Eigenvalues --- 0.01809 0.01822 0.01871 0.02043 0.02082 Eigenvalues --- 0.02095 0.02143 0.02147 0.02162 0.02181 Eigenvalues --- 0.02182 0.02203 0.02206 0.02214 0.02346 Eigenvalues --- 0.02372 0.02385 0.02516 0.02522 0.02526 Eigenvalues --- 0.02653 0.02929 0.03337 0.04669 0.05111 Eigenvalues --- 0.05763 0.05821 0.06179 0.06659 0.06909 Eigenvalues --- 0.08422 0.08843 0.09257 0.11286 0.12634 Eigenvalues --- 0.12856 0.15645 0.15813 0.15966 0.15984 Eigenvalues --- 0.15995 0.16000 0.16005 0.16059 0.16302 Eigenvalues --- 0.16640 0.17743 0.18730 0.20434 0.21100 Eigenvalues --- 0.21997 0.22371 0.22844 0.23387 0.23693 Eigenvalues --- 0.23882 0.24131 0.24505 0.24678 0.24773 Eigenvalues --- 0.25011 0.25153 0.26053 0.27013 0.27206 Eigenvalues --- 0.29863 0.30374 0.30463 0.31905 0.32812 Eigenvalues --- 0.33454 0.33828 0.34349 0.34655 0.34947 Eigenvalues --- 0.34987 0.35183 0.35226 0.35308 0.35417 Eigenvalues --- 0.35433 0.35486 0.35601 0.35722 0.35894 Eigenvalues --- 0.35971 0.36239 0.36832 0.40312 0.41929 Eigenvalues --- 0.42484 0.42854 0.45515 0.45742 0.46497 Eigenvalues --- 0.47023 0.47744 0.48128 0.48664 0.50235 Eigenvalues --- 0.50762 0.51679 0.51981 0.53231 0.54576 Eigenvalues --- 0.55462 0.56907 0.58159 0.60977 0.63982 Eigenvalues --- 0.65620 0.70711 1.30823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.37215323D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89722 -0.89722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00124710 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 -0.00000 0.00003 -0.00000 0.00003 3.29517 R2 3.23909 0.00000 -0.00003 0.00000 -0.00002 3.23907 R3 2.53569 0.00001 -0.00002 0.00002 -0.00001 2.53569 R4 2.54989 -0.00002 0.00003 -0.00002 0.00000 2.54989 R5 1.84803 0.00000 -0.00003 -0.00000 -0.00003 1.84800 R6 2.60622 0.00000 0.00001 0.00001 0.00003 2.60625 R7 2.56110 -0.00000 0.00003 -0.00001 0.00003 2.56113 R8 2.49871 0.00001 -0.00001 0.00001 0.00000 2.49871 R9 2.55188 -0.00002 0.00001 -0.00002 -0.00001 2.55187 R10 2.49600 0.00000 -0.00002 0.00001 -0.00001 2.49599 R11 2.53403 -0.00001 0.00001 -0.00001 -0.00000 2.53402 R12 2.74941 -0.00000 -0.00000 0.00000 -0.00000 2.74941 R13 2.45758 -0.00000 -0.00000 0.00000 -0.00000 2.45758 R14 2.60375 -0.00001 0.00002 -0.00001 0.00001 2.60375 R15 2.18838 -0.00001 0.00001 -0.00000 0.00000 2.18838 R16 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86578 -0.00001 0.00004 -0.00003 0.00001 2.86579 R19 2.05415 0.00000 -0.00001 0.00001 -0.00000 2.05415 R20 2.06605 0.00001 -0.00001 0.00001 -0.00001 2.06604 R21 2.95016 0.00000 -0.00004 -0.00003 -0.00007 2.95009 R22 2.77729 0.00001 -0.00004 0.00003 -0.00001 2.77729 R23 2.79938 0.00000 -0.00004 0.00003 -0.00001 2.79937 R24 2.78105 0.00001 -0.00006 0.00004 -0.00002 2.78103 R25 2.98094 -0.00001 0.00012 -0.00005 0.00007 2.98101 R26 2.54481 -0.00001 0.00001 -0.00001 -0.00000 2.54480 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04655 R28 2.74552 0.00000 -0.00001 0.00002 0.00001 2.74553 R29 2.54402 -0.00001 0.00005 -0.00003 0.00002 2.54404 R30 2.05717 -0.00000 0.00001 -0.00001 -0.00000 2.05717 R31 2.51879 -0.00001 0.00005 -0.00003 0.00001 2.51880 R32 2.79261 0.00000 -0.00001 0.00000 -0.00001 2.79260 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58553 -0.00000 0.00001 -0.00000 0.00001 2.58553 R35 2.04117 0.00000 -0.00001 -0.00000 -0.00001 2.04117 R36 2.78764 -0.00000 0.00001 0.00000 0.00001 2.78765 R37 2.64825 -0.00001 0.00001 -0.00000 0.00001 2.64825 R38 2.64708 -0.00002 0.00002 -0.00001 0.00000 2.64708 R39 2.61852 0.00001 -0.00000 0.00001 0.00001 2.61853 R40 2.04941 0.00000 -0.00001 0.00000 -0.00001 2.04940 R41 2.64607 -0.00001 0.00001 -0.00001 -0.00000 2.64607 R42 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R43 2.64384 -0.00001 0.00000 -0.00001 -0.00000 2.64384 R44 2.71733 0.00001 -0.00001 0.00001 -0.00000 2.71732 R45 2.62073 0.00001 -0.00001 0.00001 0.00001 2.62074 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R47 2.04733 0.00000 -0.00001 0.00000 -0.00001 2.04732 A1 1.55371 -0.00001 -0.00000 -0.00001 -0.00002 1.55369 A2 1.87030 0.00000 0.00001 0.00002 0.00002 1.87032 A3 1.79483 -0.00002 -0.00002 -0.00003 -0.00005 1.79478 A4 1.79502 -0.00001 -0.00001 -0.00001 -0.00002 1.79500 A5 1.91220 0.00001 -0.00000 0.00000 0.00000 1.91220 A6 2.09735 0.00001 -0.00005 0.00002 -0.00003 2.09732 A7 2.27362 -0.00001 0.00005 -0.00003 0.00003 2.27364 A8 1.94937 0.00000 0.00001 -0.00000 0.00001 1.94937 A9 1.99854 0.00001 0.00002 0.00002 0.00004 1.99858 A10 2.15967 -0.00001 -0.00000 -0.00002 -0.00003 2.15964 A11 2.12498 -0.00000 -0.00001 0.00000 -0.00001 2.12497 A12 1.92416 0.00001 0.00001 0.00002 0.00003 1.92419 A13 2.21702 -0.00001 0.00003 -0.00002 0.00001 2.21703 A14 2.14199 0.00000 -0.00004 0.00001 -0.00003 2.14196 A15 1.92403 0.00000 -0.00001 -0.00000 -0.00001 1.92402 A16 1.88829 -0.00000 0.00003 -0.00001 0.00002 1.88831 A17 1.90415 -0.00000 -0.00001 0.00000 -0.00001 1.90414 A18 1.96324 -0.00000 0.00000 -0.00000 -0.00000 1.96324 A19 1.87316 0.00000 -0.00002 0.00002 -0.00000 1.87316 A20 1.91041 -0.00000 0.00000 0.00000 0.00000 1.91041 A21 1.97958 -0.00001 -0.00000 -0.00001 -0.00001 1.97957 A22 2.00550 0.00000 -0.00001 0.00002 0.00001 2.00551 A23 2.00198 0.00000 -0.00003 0.00001 -0.00003 2.00195 A24 2.11738 0.00000 -0.00005 0.00002 -0.00003 2.11735 A25 2.10865 0.00000 0.00005 -0.00002 0.00003 2.10869 A26 2.03170 0.00000 0.00005 0.00003 0.00008 2.03178 A27 2.14731 -0.00001 0.00007 -0.00004 0.00002 2.14733 A28 1.94768 0.00000 0.00002 -0.00002 0.00001 1.94768 A29 2.07697 0.00000 -0.00003 0.00000 -0.00002 2.07694 A30 2.10627 -0.00000 -0.00011 0.00003 -0.00008 2.10619 A31 2.10007 -0.00000 -0.00001 0.00000 -0.00000 2.10007 A32 2.08554 0.00000 -0.00001 -0.00001 -0.00002 2.08552 A33 2.09749 0.00000 0.00002 0.00000 0.00002 2.09751 A34 2.10963 -0.00001 0.00002 -0.00002 0.00000 2.10963 A35 2.07424 0.00001 0.00000 0.00001 0.00001 2.07425 A36 2.08179 0.00000 -0.00002 -0.00000 -0.00002 2.08177 A37 2.01806 -0.00000 0.00011 -0.00007 0.00004 2.01809 A38 2.06503 0.00001 -0.00008 0.00005 -0.00002 2.06501 A39 2.18076 -0.00000 -0.00001 -0.00000 -0.00001 2.18074 A40 2.15256 0.00001 -0.00018 0.00011 -0.00007 2.15250 A41 2.06042 0.00000 -0.00005 0.00002 -0.00003 2.06039 A42 2.12871 0.00001 -0.00005 0.00005 -0.00000 2.12870 A43 2.08565 -0.00001 0.00012 -0.00008 0.00004 2.08569 A44 2.18394 0.00000 0.00001 0.00001 0.00001 2.18396 A45 2.03197 -0.00000 0.00003 -0.00002 0.00002 2.03199 A46 2.12895 -0.00000 -0.00003 -0.00000 -0.00004 2.12891 A47 1.93489 -0.00000 -0.00003 0.00000 -0.00002 1.93487 A48 1.94932 0.00000 0.00002 0.00001 0.00002 1.94935 A49 1.99290 0.00000 -0.00001 0.00001 0.00000 1.99290 A50 2.19244 0.00000 -0.00001 0.00001 -0.00001 2.19243 A51 2.09778 -0.00001 0.00002 -0.00002 0.00000 2.09778 A52 1.93199 0.00001 0.00002 0.00001 0.00003 1.93202 A53 2.10065 -0.00001 -0.00001 -0.00003 -0.00004 2.10061 A54 2.25054 0.00000 -0.00000 0.00001 0.00001 2.25055 A55 1.99676 -0.00000 -0.00002 -0.00001 -0.00002 1.99673 A56 2.07861 -0.00000 -0.00000 -0.00000 -0.00001 2.07860 A57 2.20780 0.00001 0.00002 0.00001 0.00003 2.20783 A58 2.11628 0.00000 0.00001 0.00000 0.00002 2.11630 A59 2.08750 -0.00000 0.00000 0.00000 0.00000 2.08750 A60 2.07940 -0.00000 -0.00001 -0.00001 -0.00002 2.07938 A61 2.10647 0.00000 0.00000 0.00000 0.00001 2.10648 A62 2.10099 -0.00000 0.00003 -0.00000 0.00003 2.10102 A63 2.07569 -0.00000 -0.00004 -0.00000 -0.00004 2.07566 A64 2.08703 0.00000 -0.00000 0.00000 -0.00000 2.08703 A65 2.10226 -0.00000 -0.00001 -0.00000 -0.00001 2.10225 A66 2.09389 -0.00000 0.00001 -0.00000 0.00001 2.09390 A67 2.10017 -0.00000 0.00001 -0.00001 0.00000 2.10017 A68 2.09086 0.00000 -0.00001 0.00001 -0.00001 2.09086 A69 2.09215 0.00000 0.00000 -0.00000 0.00000 2.09215 A70 2.08724 0.00000 -0.00001 0.00000 -0.00001 2.08723 A71 2.09342 -0.00000 0.00001 -0.00000 0.00001 2.09342 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10604 0.00000 0.00001 0.00000 0.00002 2.10606 A74 2.07843 -0.00000 -0.00001 0.00000 -0.00001 2.07843 A75 2.09871 -0.00000 -0.00001 -0.00000 -0.00001 2.09870 A76 3.14166 0.00000 0.00002 0.00003 0.00005 3.14170 A77 3.14160 -0.00000 0.00010 -0.00014 -0.00004 3.14156 D1 0.00866 -0.00000 0.00003 -0.00011 -0.00009 0.00858 D2 3.13753 -0.00000 0.00003 -0.00006 -0.00003 3.13751 D3 -0.00966 0.00000 0.00002 0.00011 0.00013 -0.00954 D4 3.12876 0.00000 0.00022 0.00004 0.00026 3.12902 D5 -0.89795 -0.00000 0.00010 0.00000 0.00011 -0.89785 D6 1.64422 0.00000 0.00000 0.00005 0.00006 1.64428 D7 2.86372 -0.00000 0.00006 0.00004 0.00010 2.86382 D8 -0.00667 -0.00000 0.00009 -0.00023 -0.00014 -0.00680 D9 3.13458 0.00000 -0.00002 0.00001 -0.00001 3.13457 D10 0.00549 0.00000 -0.00006 0.00016 0.00010 0.00559 D11 -3.13154 0.00000 -0.00005 0.00008 0.00003 -3.13151 D12 -0.00123 -0.00000 0.00004 -0.00009 -0.00005 -0.00128 D13 3.13379 -0.00000 0.00011 -0.00010 0.00000 3.13380 D14 0.00499 0.00001 -0.00008 0.00020 0.00012 0.00511 D15 -3.13627 0.00000 0.00003 -0.00003 -0.00001 -3.13627 D16 -0.00286 0.00000 0.00002 -0.00005 -0.00003 -0.00289 D17 3.13440 0.00000 0.00000 0.00003 0.00003 3.13443 D18 -3.13701 0.00000 -0.00006 -0.00003 -0.00009 -3.13710 D19 0.00025 -0.00000 -0.00007 0.00004 -0.00003 0.00022 D20 -0.82785 0.00000 -0.00033 0.00010 -0.00024 -0.82809 D21 -2.98126 0.00000 -0.00035 0.00011 -0.00024 -2.98150 D22 1.22492 0.00000 -0.00036 0.00012 -0.00025 1.22467 D23 2.30563 0.00000 -0.00025 0.00008 -0.00017 2.30546 D24 0.15222 0.00000 -0.00027 0.00009 -0.00017 0.15204 D25 -1.92478 0.00000 -0.00028 0.00010 -0.00018 -1.92496 D26 -0.00506 0.00000 -0.00006 0.00008 0.00002 -0.00504 D27 -3.13469 0.00000 -0.00007 0.00003 -0.00004 -3.13472 D28 -0.00271 0.00000 0.00007 0.00001 0.00008 -0.00263 D29 -3.13772 -0.00000 0.00002 -0.00002 -0.00001 -3.13773 D30 1.20841 0.00000 0.00010 -0.00006 0.00004 1.20845 D31 -1.29099 -0.00000 0.00019 -0.00011 0.00008 -1.29090 D32 -2.59519 0.00000 0.00011 -0.00009 0.00002 -2.59517 D33 -2.96564 -0.00000 0.00013 -0.00008 0.00006 -2.96559 D34 0.81815 -0.00000 0.00023 -0.00013 0.00010 0.81825 D35 -0.48606 -0.00000 0.00014 -0.00010 0.00004 -0.48602 D36 -0.86341 0.00000 0.00013 -0.00007 0.00006 -0.86335 D37 2.92038 -0.00000 0.00022 -0.00012 0.00010 2.92048 D38 1.61617 0.00000 0.00013 -0.00010 0.00004 1.61621 D39 -0.04048 0.00000 0.00006 0.00000 0.00006 -0.04043 D40 -2.56055 0.00000 -0.00021 0.00007 -0.00014 -2.56068 D41 2.45014 -0.00000 -0.00004 0.00004 0.00001 2.45014 D42 -0.06993 0.00000 -0.00030 0.00011 -0.00019 -0.07012 D43 0.07507 -0.00000 -0.00009 -0.00002 -0.00011 0.07496 D44 2.66990 -0.00000 0.00004 -0.00002 0.00001 2.66991 D45 -2.39666 -0.00000 -0.00011 0.00001 -0.00009 -2.39675 D46 0.19817 0.00000 0.00002 0.00001 0.00003 0.19820 D47 -2.86890 0.00000 -0.00016 -0.00003 -0.00019 -2.86909 D48 0.28744 0.00000 -0.00015 -0.00003 -0.00019 0.28725 D49 -0.28004 -0.00000 0.00009 -0.00011 -0.00002 -0.28005 D50 2.87631 -0.00000 0.00009 -0.00011 -0.00001 2.87629 D51 2.30080 -0.00000 -0.00014 -0.00008 -0.00021 2.30059 D52 -0.82605 -0.00000 -0.00013 -0.00007 -0.00021 -0.82625 D53 0.06009 -0.00000 0.00004 0.00013 0.00016 0.06025 D54 3.06545 -0.00000 0.00018 0.00003 0.00020 3.06565 D55 -2.48606 0.00000 -0.00022 0.00018 -0.00004 -2.48610 D56 0.51931 -0.00000 -0.00008 0.00008 -0.00000 0.51930 D57 1.22698 0.00000 -0.00003 0.00016 0.00013 1.22711 D58 -2.05084 -0.00000 0.00011 0.00006 0.00017 -2.05067 D59 -0.20719 -0.00000 0.00007 0.00004 0.00010 -0.20708 D60 -2.55924 0.00000 0.00011 0.00002 0.00013 -2.55910 D61 2.32182 -0.00000 -0.00013 0.00005 -0.00008 2.32174 D62 -0.03023 0.00000 -0.00009 0.00004 -0.00005 -0.03028 D63 3.13365 0.00000 -0.00001 0.00005 0.00004 3.13369 D64 -0.21031 0.00000 -0.00001 0.00002 0.00002 -0.21030 D65 -0.02279 0.00000 -0.00001 0.00005 0.00004 -0.02276 D66 2.91643 -0.00000 -0.00001 0.00002 0.00001 2.91644 D67 -2.83415 -0.00000 -0.00001 0.00003 0.00001 -2.83414 D68 0.50694 0.00000 -0.00011 0.00013 0.00002 0.50696 D69 0.50569 0.00000 -0.00002 0.00006 0.00004 0.50573 D70 -2.43640 0.00000 -0.00012 0.00016 0.00005 -2.43636 D71 -0.26984 -0.00000 -0.00001 -0.00007 -0.00008 -0.26991 D72 2.65727 -0.00000 0.00009 -0.00018 -0.00009 2.65718 D73 2.74787 -0.00000 0.00020 -0.00011 0.00010 2.74797 D74 -0.25197 0.00000 0.00006 0.00000 0.00006 -0.25191 D75 -0.11758 0.00000 0.00017 0.00006 0.00023 -0.11735 D76 3.01058 0.00000 0.00018 0.00011 0.00029 3.01087 D77 1.20251 0.00000 0.00010 0.00006 0.00016 1.20267 D78 -1.95251 0.00000 0.00011 0.00011 0.00022 -1.95229 D79 -2.73433 0.00000 0.00004 0.00007 0.00011 -2.73422 D80 0.39384 0.00000 0.00005 0.00012 0.00017 0.39401 D81 0.00918 -0.00000 -0.00005 -0.00009 -0.00015 0.00904 D82 -3.13957 -0.00000 0.00001 -0.00006 -0.00005 -3.13961 D83 -3.12890 -0.00000 -0.00028 -0.00001 -0.00029 -3.12919 D84 0.00554 0.00000 -0.00022 0.00003 -0.00019 0.00535 D85 -3.03126 -0.00000 -0.00215 -0.00004 -0.00219 -3.03344 D86 0.11139 -0.00000 -0.00211 -0.00005 -0.00217 0.10922 D87 0.11779 -0.00000 -0.00221 -0.00008 -0.00229 0.11550 D88 -3.02275 -0.00000 -0.00218 -0.00009 -0.00227 -3.02502 D89 -3.13403 -0.00000 -0.00008 -0.00002 -0.00009 -3.13412 D90 0.01530 -0.00000 -0.00024 -0.00002 -0.00026 0.01504 D91 0.00652 -0.00000 -0.00011 -0.00000 -0.00012 0.00640 D92 -3.12734 -0.00000 -0.00028 -0.00000 -0.00028 -3.12762 D93 3.13545 0.00000 0.00005 0.00002 0.00007 3.13552 D94 -0.00485 0.00000 0.00005 0.00001 0.00006 -0.00479 D95 -0.00511 0.00000 0.00009 0.00000 0.00009 -0.00502 D96 3.13777 0.00000 0.00008 0.00000 0.00008 3.13785 D97 -0.00334 0.00000 0.00006 -0.00000 0.00006 -0.00328 D98 -3.14117 0.00000 -0.00003 0.00000 -0.00002 -3.14119 D99 3.13062 0.00000 0.00023 -0.00000 0.00022 3.13085 D100 -0.00720 0.00000 0.00014 0.00000 0.00014 -0.00706 D101 -0.00130 0.00000 0.00001 0.00001 0.00002 -0.00128 D102 -3.14081 0.00000 -0.00004 0.00001 -0.00002 -3.14083 D103 3.13654 0.00000 0.00010 0.00000 0.00010 3.13664 D104 -0.00297 0.00000 0.00005 0.00001 0.00006 -0.00291 D105 0.00268 -0.00000 -0.00003 -0.00001 -0.00004 0.00264 D106 -3.14020 -0.00000 -0.00003 -0.00000 -0.00003 -3.14023 D107 -3.14100 -0.00000 0.00001 -0.00001 0.00000 -3.14099 D108 -0.00069 -0.00000 0.00002 -0.00001 0.00001 -0.00068 D109 0.00057 0.00000 -0.00002 0.00000 -0.00002 0.00055 D110 3.14086 0.00000 -0.00001 0.00000 -0.00001 3.14085 D111 -3.13973 -0.00000 -0.00002 -0.00000 -0.00003 -3.13976 D112 0.00056 -0.00000 -0.00002 -0.00000 -0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.007203 0.000006 NO RMS Displacement 0.001247 0.000004 NO Predicted change in Energy=-1.686087D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631915 5.305895 7.292221 2 9 0 -1.108797 7.931236 3.832253 3 9 0 3.895900 9.619037 3.888717 4 8 0 3.109164 5.624316 4.903224 5 1 0 3.252061 5.387242 3.965300 6 7 0 5.260541 7.454454 0.953653 7 7 0 4.348121 6.051609 2.459025 8 7 0 4.951793 7.084819 3.084813 9 7 0 2.052467 7.542636 8.479687 10 7 0 -0.384573 9.408548 15.451321 11 6 0 4.556611 6.319147 1.182496 12 6 0 5.487260 7.910458 2.173914 13 6 0 4.938390 7.168534 4.537267 14 6 0 3.537150 6.925523 5.063834 15 6 0 2.419704 8.006923 4.926074 16 6 0 1.063549 7.514124 4.590767 17 6 0 0.120410 8.367160 4.147722 18 6 0 0.352059 9.797823 4.249603 19 6 0 1.640749 10.184049 4.199688 20 6 0 2.663527 9.345550 4.365358 21 6 0 3.072413 7.577251 6.296401 22 6 0 2.290210 6.919013 7.363506 23 6 0 0.996517 5.527217 8.868679 24 6 0 1.318947 6.766563 9.350389 25 6 0 0.952208 7.318367 10.668386 26 6 0 0.320049 6.527583 11.637378 27 6 0 -0.027240 7.060333 12.868489 28 6 0 0.260743 8.402022 13.147059 29 6 0 0.896388 9.201459 12.190911 30 6 0 1.237893 8.657998 10.961546 31 6 0 -0.096716 8.959480 14.423442 32 1 0 4.187895 5.673482 0.398707 33 1 0 6.017149 8.812591 2.443299 34 1 0 0.831423 6.463944 4.717645 35 1 0 -0.479122 10.435755 4.544970 36 1 0 3.701008 8.369664 6.690408 37 1 0 0.426447 4.741711 9.342704 38 1 0 0.101134 5.484564 11.436570 39 1 0 -0.515799 6.444938 13.615332 40 1 0 1.117540 10.239236 12.413726 41 1 0 1.729784 9.267577 10.213078 42 1 0 5.327501 8.141963 4.824696 43 1 0 5.580627 6.384204 4.946742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135689 0.000000 3 F 5.942446 5.281937 0.000000 4 O 2.826830 4.925450 4.195947 0.000000 5 H 3.701338 5.050415 4.281177 0.977919 0.000000 6 N 7.613191 7.005864 3.893875 4.855609 4.168617 7 N 5.594073 5.932682 3.869763 2.773392 1.977775 8 N 5.646985 6.164888 2.860670 2.972367 2.558537 9 N 2.567090 5.634114 5.365323 4.193763 5.144360 10 N 9.352481 11.734977 12.331284 11.738355 12.701366 11 C 6.849034 6.458862 4.318500 4.052370 3.211587 12 C 6.916972 6.801359 2.896932 4.281462 3.817302 13 C 4.689560 6.135734 2.740870 2.421693 2.518700 14 C 3.349451 4.910507 2.960510 1.379169 1.911638 15 C 3.676251 3.694928 2.419541 2.480463 2.911810 16 C 3.535134 2.338464 3.598020 2.802418 3.115192 17 C 4.641537 1.341827 3.986052 4.126333 4.326711 18 C 5.574314 2.406747 3.566653 5.044503 5.286215 19 C 5.775831 3.573538 2.345559 4.841732 5.065631 20 C 5.094072 4.063855 1.349343 3.786222 4.021768 21 C 2.868057 4.866195 3.262509 2.399218 3.203505 22 C 1.743728 5.004757 4.684285 2.898261 3.849583 23 C 1.714040 5.964666 7.067491 4.494168 5.399093 24 C 2.543139 6.140051 6.678859 4.928172 5.885460 25 C 3.988801 7.166314 7.740950 6.384306 7.345061 26 C 4.700415 8.058028 9.076648 7.344650 8.292036 27 C 6.076645 9.142308 10.127897 8.680129 9.634305 28 C 6.763523 9.426712 10.020599 9.153687 10.116402 29 C 6.301871 8.689154 8.837300 8.414435 9.367931 30 C 4.985559 7.540687 7.616660 7.029094 7.981365 31 C 8.197021 10.689007 11.285230 10.584684 11.547637 32 H 7.361297 6.703854 5.275684 4.632143 3.698419 33 H 7.418843 7.313350 2.690591 4.967162 4.657811 34 H 2.934333 2.588691 4.475796 2.434649 2.754051 35 H 6.190261 2.679006 4.498724 6.012827 6.304382 36 H 3.745665 5.612084 3.073823 3.328849 4.064800 37 H 2.444573 6.549436 8.097616 5.261649 6.108787 38 H 4.421633 8.079342 9.405541 7.193913 8.109112 39 H 6.774351 9.913091 11.142039 9.471780 10.413387 40 H 7.129674 9.161065 8.987753 9.037239 9.973662 41 H 4.922998 7.110434 6.694261 6.585635 7.510596 42 H 5.271558 6.515772 2.259930 3.356446 3.554504 43 H 4.717664 6.955846 3.797613 2.586011 2.716502 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184903 1.350390 0.000000 9 N 8.181730 6.613740 6.141690 0.000000 10 N 15.680184 14.229097 13.667737 7.617380 0.000000 11 C 1.355289 1.320822 2.088356 7.811316 15.412951 12 C 1.322263 2.198692 1.340948 7.189984 14.594938 13 C 3.609408 2.432083 1.454926 4.900120 12.347800 14 C 4.488144 2.864687 2.437850 3.775336 11.377399 15 C 4.914846 3.691664 3.263739 3.602581 10.982229 16 C 5.553998 4.179915 4.191735 4.012788 11.119242 17 C 6.120135 5.107545 5.110424 4.814416 11.362695 18 C 6.359863 5.762708 5.465773 5.086341 11.232660 19 C 5.575870 5.238018 4.670244 5.046282 11.458733 20 C 4.686198 4.161972 3.462205 4.533387 11.497542 21 C 5.774768 4.322091 3.753512 2.410026 9.955750 22 C 7.084898 5.389000 5.041699 1.300495 8.874965 23 C 9.194769 7.252027 7.177982 2.308302 7.765521 24 C 9.301319 7.561610 7.249572 1.377847 6.863195 25 C 10.628089 8.973879 8.576817 2.459933 5.388164 26 C 11.807181 10.034644 9.742172 3.742007 4.831420 27 C 13.041445 11.336589 10.977781 4.880511 3.508963 28 C 13.212684 11.681832 11.179883 5.072789 2.595987 29 C 12.180879 10.795630 10.190559 4.226274 3.509134 30 C 10.853024 9.421234 8.849343 2.840280 4.832577 31 C 14.573967 13.090438 12.552541 6.477241 1.158042 32 H 2.151836 2.100848 3.128990 8.564814 16.169088 33 H 2.153146 3.226286 2.128784 7.332766 14.510198 34 H 5.896255 4.199827 4.475385 4.099693 11.196480 35 H 7.397935 6.846472 6.546424 5.501007 10.955026 36 H 6.014990 4.867929 4.026860 2.569666 9.722389 37 H 10.055029 8.029969 8.070323 3.351704 7.729963 38 H 11.848691 9.947600 9.789869 4.097135 5.634873 39 H 13.953614 12.176848 11.882586 5.846006 3.488704 40 H 12.500109 11.272486 10.567897 4.860288 3.489036 41 H 10.074255 8.793377 8.121449 2.466615 5.650626 42 H 3.932191 3.305324 2.070242 4.944088 12.130836 43 H 4.146402 2.796146 2.086402 5.125581 12.452969 11 12 13 14 15 11 C 0.000000 12 C 2.093153 0.000000 13 C 3.481623 2.537154 0.000000 14 C 4.058544 3.622798 1.516509 0.000000 15 C 4.629183 4.122328 2.682880 1.561118 0.000000 16 C 5.024516 5.056429 3.890589 2.586300 1.481364 17 C 5.715488 5.736512 4.980098 3.819907 2.454048 18 C 6.259919 5.851573 5.294369 4.365534 2.817817 19 C 5.704661 4.905978 4.481263 3.867955 2.423692 20 C 4.782624 3.851672 3.153403 2.666012 1.471657 21 C 5.471535 4.789302 2.596819 1.469677 1.577480 22 C 6.610696 6.175432 3.881075 2.615988 2.672338 23 C 8.507575 8.406336 6.082220 4.784027 4.870168 24 C 8.797563 8.377656 6.035568 4.829104 4.724904 25 C 10.196679 9.647451 7.314554 6.184436 5.966724 26 C 11.282573 10.870582 8.494201 7.329364 7.186000 27 C 12.574716 12.062602 9.699404 8.581124 8.364540 28 C 12.881911 12.164211 9.875748 8.846097 8.508925 29 C 11.953667 11.094278 8.890941 7.934024 7.518328 30 C 10.588387 9.789709 7.561980 6.562855 6.184456 31 C 14.281017 13.503042 11.238159 10.244228 9.871156 32 H 1.080352 3.137479 4.463867 4.873858 5.391522 33 H 3.152786 1.080368 2.872516 4.071686 4.444646 34 H 5.137632 5.499071 4.170870 2.766560 2.224154 35 H 7.321973 6.899039 6.326470 5.359234 3.801007 36 H 5.939172 4.878553 2.758594 2.181315 2.210473 37 H 9.280924 9.329755 7.024195 5.723131 5.843056 38 H 11.211326 10.985996 8.592739 7.382027 7.356943 39 H 13.428350 13.003481 10.615227 9.475520 9.303773 40 H 12.382844 11.374155 9.277214 8.417607 7.921097 41 H 9.911387 8.977112 6.849523 5.938560 5.478836 42 H 4.145184 2.665663 1.087009 2.177676 2.912696 43 H 3.901588 3.166504 1.093303 2.117200 3.553179 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.416173 1.452873 0.000000 19 C 2.759456 2.369645 1.346248 0.000000 20 C 2.442307 2.733506 2.358142 1.332892 0.000000 21 C 2.636041 3.735653 4.064561 3.638855 2.650094 22 C 3.089812 4.140824 4.662657 4.592603 3.875092 23 C 4.717290 5.578554 6.323707 6.625752 6.135022 24 C 4.824736 5.573700 6.011774 6.189707 5.771447 25 C 6.081790 6.656644 6.907146 7.108464 6.838585 26 C 7.154075 7.714846 8.079277 8.392450 8.143409 27 C 8.361605 8.819375 9.051129 9.364182 9.206828 28 C 8.639618 9.000499 9.006738 9.226889 9.153245 29 C 7.786991 8.123489 7.982250 8.085740 8.023891 30 C 6.475004 6.910973 6.865427 6.943619 6.783425 31 C 10.005837 10.295066 10.218181 10.442389 10.437099 32 H 5.542822 6.152679 6.822993 6.425000 5.616236 33 H 5.552998 6.154266 6.027160 4.911076 3.901940 34 H 1.082986 2.110114 3.400530 3.842195 3.432836 35 H 3.304219 2.190053 1.088605 2.162505 3.331223 36 H 3.478021 4.391575 4.383221 3.706797 2.726642 37 H 5.538328 6.342348 7.177011 7.585788 7.139597 38 H 7.204885 7.838177 8.385682 8.765160 8.454295 39 H 9.223898 9.681701 9.985585 10.357896 10.202142 40 H 8.284192 8.533800 8.211803 8.230869 8.244087 41 H 5.926959 6.339509 6.143478 6.083478 5.922312 42 H 4.316271 5.255740 5.275190 4.260620 2.959116 43 H 4.669843 5.863831 6.283050 5.524450 4.197267 21 22 23 24 25 21 C 0.000000 22 C 1.477779 0.000000 23 C 3.889549 2.424104 0.000000 24 C 3.613682 2.216821 1.368204 0.000000 25 C 4.865854 3.587751 2.539512 1.475161 0.000000 26 C 6.099454 4.722365 3.020601 2.507036 1.401396 27 C 7.284737 5.974561 4.404203 3.778300 2.422056 28 C 7.450990 6.306151 5.206765 4.267228 2.792178 29 C 6.489868 5.518708 4.954523 3.765082 2.422238 30 C 5.128066 4.132473 3.773612 2.485946 1.400776 31 C 8.831915 7.726811 6.620497 5.705160 4.230123 32 H 6.296939 7.325366 9.052443 9.463525 10.892274 33 H 5.004391 6.456326 8.791241 8.600419 9.774373 34 H 2.958709 3.055443 4.258615 4.668145 6.012982 35 H 4.883847 5.289690 6.705648 6.307779 7.018764 36 H 1.085491 2.132557 4.487609 3.914032 4.948276 37 H 4.931672 3.483028 1.080139 2.212836 2.944998 38 H 6.295170 4.841440 2.719852 2.734729 2.162699 39 H 8.229469 6.869044 5.065573 4.653975 3.406232 40 H 6.951932 6.156602 5.897892 4.635090 3.406615 41 H 4.472159 3.734954 4.041704 2.677328 2.147405 42 H 2.751406 4.143224 6.476737 6.200172 7.346442 43 H 3.088054 4.117477 6.093446 6.140051 7.418364 26 27 28 29 30 26 C 0.000000 27 C 1.385665 0.000000 28 C 2.407526 1.400238 0.000000 29 C 2.790731 2.428296 1.399058 0.000000 30 C 2.416166 2.790973 2.407657 1.386835 0.000000 31 C 3.721555 2.455497 1.437946 2.455403 3.722471 32 H 11.916268 13.235792 13.615725 12.741143 11.365889 33 H 11.054831 12.177423 12.160397 11.017683 9.768608 34 H 6.938895 8.217618 8.668152 7.959141 6.630641 35 H 8.137244 8.993256 8.870142 7.866126 6.876119 36 H 6.268705 7.333681 7.316066 6.230033 4.938896 37 H 2.909671 4.244173 5.281899 5.312484 4.314673 38 H 1.084498 2.133055 3.385678 3.875148 3.404197 39 H 2.148901 1.084055 2.156959 3.409055 3.875004 40 H 3.874930 3.409217 2.155745 1.084222 2.150261 41 H 3.394635 3.874309 3.393452 2.147264 1.083396 42 H 8.607754 9.723466 9.746867 8.661317 7.392707 43 H 8.512276 9.729306 9.980880 9.075076 7.759339 31 32 33 34 35 31 C 0.000000 32 H 15.028269 0.000000 33 H 13.450826 4.168997 0.000000 34 H 10.064375 5.526659 6.130296 0.000000 35 H 9.995490 7.851866 7.018063 4.186004 0.000000 36 H 8.635416 6.862358 4.857841 3.969644 5.132750 37 H 6.623985 9.747398 9.768817 4.951895 7.500697 38 H 4.586458 11.771649 11.267382 6.829089 8.505595 39 H 2.674246 14.049878 13.156729 8.999123 9.909563 40 H 2.674164 13.214911 11.200486 8.576967 8.031517 41 H 4.599803 10.736932 8.885829 6.234356 6.194461 42 H 11.055604 5.194370 2.568347 4.800200 6.249528 43 H 11.343373 4.809309 3.514945 4.755395 7.300483 36 37 38 39 40 36 H 0.000000 37 H 5.560527 0.000000 38 H 6.618833 2.245425 0.000000 39 H 8.333103 4.695122 2.459661 0.000000 40 H 6.551792 6.334949 4.959317 4.302134 0.000000 41 H 4.135357 4.789541 4.296582 4.958353 2.482300 42 H 2.485600 7.482943 8.837056 10.691087 8.928365 43 H 3.242744 6.970498 8.541198 10.597856 9.515054 41 42 43 41 H 0.000000 42 H 6.576111 0.000000 43 H 7.132820 1.780080 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276818 0.0637651 0.0618807 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3134110800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.001727 -0.001233 0.000834 Rot= 1.000000 0.000025 -0.000008 -0.000066 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1761 1275. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3106 507. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387490 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008854 0.000000551 -0.000001495 2 9 -0.000013574 -0.000007013 -0.000002825 3 9 -0.000015992 0.000000709 0.000005577 4 8 0.000005343 0.000006465 0.000008844 5 1 -0.000001719 -0.000000980 -0.000016084 6 7 -0.000018011 -0.000001253 -0.000005499 7 7 -0.000000320 0.000010728 0.000007812 8 7 -0.000010305 -0.000013340 -0.000014839 9 7 -0.000008775 -0.000006487 -0.000000228 10 7 0.000003042 -0.000008316 -0.000009268 11 6 0.000011525 0.000007587 -0.000004031 12 6 0.000015114 -0.000007569 0.000026923 13 6 -0.000014818 0.000000146 0.000008562 14 6 0.000013794 -0.000001174 -0.000018606 15 6 -0.000013677 -0.000001951 0.000032226 16 6 -0.000009789 -0.000004519 -0.000004167 17 6 0.000029774 0.000016063 0.000005010 18 6 -0.000000793 0.000007073 -0.000004167 19 6 -0.000013460 -0.000033009 0.000008292 20 6 0.000030553 0.000038293 -0.000020145 21 6 -0.000005843 0.000003437 -0.000000492 22 6 -0.000009022 -0.000008124 -0.000000076 23 6 0.000000491 0.000011105 0.000005155 24 6 0.000003163 0.000001172 -0.000003341 25 6 0.000003219 0.000006099 0.000002572 26 6 0.000002028 0.000007298 -0.000004994 27 6 0.000004152 0.000006929 -0.000002661 28 6 0.000001537 -0.000008456 -0.000006898 29 6 -0.000006419 -0.000009091 0.000011536 30 6 -0.000000012 -0.000021760 -0.000008130 31 6 -0.000005446 0.000006254 0.000021733 32 1 -0.000000101 0.000003721 -0.000005121 33 1 0.000000950 0.000006126 -0.000004906 34 1 -0.000001679 -0.000000181 -0.000000470 35 1 0.000006150 0.000006274 0.000003648 36 1 0.000005006 0.000002035 -0.000000885 37 1 -0.000000901 -0.000005127 -0.000004677 38 1 -0.000002229 -0.000005119 -0.000003109 39 1 -0.000000862 -0.000002610 0.000001270 40 1 0.000000181 -0.000002363 0.000002125 41 1 0.000001536 -0.000000184 -0.000002268 42 1 -0.000001594 0.000003125 -0.000001703 43 1 0.000008929 -0.000002562 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038293 RMS 0.000010273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021394 RMS 0.000005186 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.36D-08 DEPred=-1.69D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.64D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00032 0.00167 0.00367 0.00963 0.01201 Eigenvalues --- 0.01346 0.01448 0.01563 0.01740 0.01788 Eigenvalues --- 0.01805 0.01856 0.01866 0.02040 0.02079 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02336 0.02362 Eigenvalues --- 0.02382 0.02499 0.02516 0.02519 0.02603 Eigenvalues --- 0.02713 0.02940 0.03493 0.04658 0.05517 Eigenvalues --- 0.05789 0.05886 0.06389 0.06839 0.06918 Eigenvalues --- 0.08382 0.08894 0.09239 0.11212 0.12654 Eigenvalues --- 0.12862 0.15459 0.15816 0.15979 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16060 0.16321 Eigenvalues --- 0.16574 0.17711 0.18468 0.20367 0.21193 Eigenvalues --- 0.22004 0.22431 0.22812 0.23460 0.23639 Eigenvalues --- 0.23797 0.24180 0.24439 0.24651 0.24831 Eigenvalues --- 0.25002 0.25167 0.26046 0.26615 0.27463 Eigenvalues --- 0.29579 0.30353 0.30551 0.31108 0.33019 Eigenvalues --- 0.33405 0.34180 0.34405 0.34695 0.34963 Eigenvalues --- 0.35046 0.35206 0.35243 0.35302 0.35410 Eigenvalues --- 0.35438 0.35556 0.35610 0.35765 0.35884 Eigenvalues --- 0.35966 0.36109 0.38232 0.40096 0.41916 Eigenvalues --- 0.42500 0.43682 0.45745 0.46310 0.46596 Eigenvalues --- 0.47604 0.48073 0.48136 0.48672 0.50308 Eigenvalues --- 0.51252 0.51665 0.52105 0.52984 0.54794 Eigenvalues --- 0.55596 0.56789 0.58228 0.60539 0.63067 Eigenvalues --- 0.64274 0.81205 1.31967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.20146158D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00262933 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00001 0.00005 -0.00002 0.00003 3.29520 R2 3.23907 0.00000 -0.00005 0.00001 -0.00004 3.23903 R3 2.53569 0.00002 -0.00002 0.00002 -0.00000 2.53569 R4 2.54989 -0.00002 0.00000 -0.00001 -0.00000 2.54988 R5 1.84800 0.00001 -0.00007 0.00002 -0.00005 1.84795 R6 2.60625 -0.00000 0.00006 -0.00003 0.00003 2.60628 R7 2.56113 -0.00001 0.00005 -0.00001 0.00004 2.56116 R8 2.49871 0.00001 0.00000 0.00000 0.00001 2.49872 R9 2.55187 -0.00001 -0.00002 0.00000 -0.00001 2.55185 R10 2.49599 0.00001 -0.00002 0.00001 -0.00002 2.49597 R11 2.53402 -0.00001 -0.00000 -0.00000 -0.00001 2.53402 R12 2.74941 -0.00000 -0.00000 0.00001 0.00001 2.74942 R13 2.45758 -0.00000 -0.00001 0.00000 -0.00001 2.45757 R14 2.60375 -0.00001 0.00001 -0.00001 0.00001 2.60376 R15 2.18838 -0.00001 0.00001 -0.00000 0.00001 2.18839 R16 2.04157 0.00000 -0.00001 0.00000 -0.00001 2.04156 R17 2.04160 0.00000 -0.00001 0.00000 -0.00000 2.04160 R18 2.86579 -0.00001 0.00001 0.00000 0.00001 2.86580 R19 2.05415 0.00000 -0.00000 -0.00000 -0.00001 2.05414 R20 2.06604 0.00001 -0.00001 0.00001 -0.00000 2.06604 R21 2.95009 0.00001 -0.00014 0.00008 -0.00006 2.95003 R22 2.77729 0.00001 -0.00001 -0.00000 -0.00002 2.77727 R23 2.79937 0.00001 -0.00002 -0.00001 -0.00003 2.79934 R24 2.78103 0.00002 -0.00004 0.00002 -0.00002 2.78100 R25 2.98101 -0.00001 0.00014 -0.00003 0.00011 2.98112 R26 2.54480 -0.00001 -0.00001 0.00000 -0.00001 2.54480 R27 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R28 2.74553 -0.00000 0.00002 -0.00003 -0.00001 2.74553 R29 2.54404 -0.00002 0.00004 -0.00000 0.00004 2.54408 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51880 -0.00001 0.00003 0.00000 0.00003 2.51883 R32 2.79260 0.00000 -0.00002 0.00001 -0.00001 2.79259 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58553 -0.00000 0.00001 -0.00000 0.00001 2.58554 R35 2.04117 0.00000 -0.00001 0.00000 -0.00001 2.04116 R36 2.78765 -0.00000 0.00002 0.00000 0.00002 2.78767 R37 2.64825 -0.00001 0.00001 -0.00000 0.00001 2.64827 R38 2.64708 -0.00002 0.00000 -0.00001 -0.00001 2.64708 R39 2.61853 0.00000 0.00001 -0.00000 0.00001 2.61854 R40 2.04940 0.00000 -0.00002 0.00000 -0.00001 2.04939 R41 2.64607 -0.00001 -0.00001 -0.00000 -0.00001 2.64606 R42 2.04857 0.00000 -0.00001 0.00000 -0.00000 2.04856 R43 2.64384 -0.00001 -0.00000 -0.00001 -0.00001 2.64383 R44 2.71732 0.00001 -0.00000 0.00001 0.00000 2.71733 R45 2.62074 0.00001 0.00001 0.00001 0.00002 2.62076 R46 2.04888 0.00000 -0.00001 0.00000 -0.00001 2.04887 R47 2.04732 0.00000 -0.00001 0.00000 -0.00001 2.04731 A1 1.55369 -0.00000 -0.00003 0.00000 -0.00003 1.55366 A2 1.87032 0.00000 0.00004 -0.00004 0.00000 1.87033 A3 1.79478 0.00000 -0.00010 0.00002 -0.00007 1.79471 A4 1.79500 -0.00000 -0.00004 0.00000 -0.00003 1.79497 A5 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A6 2.09732 0.00001 -0.00005 0.00003 -0.00003 2.09729 A7 2.27364 -0.00001 0.00005 -0.00003 0.00002 2.27366 A8 1.94937 0.00000 0.00001 0.00001 0.00002 1.94939 A9 1.99858 -0.00000 0.00007 -0.00001 0.00006 1.99864 A10 2.15964 -0.00000 -0.00005 0.00001 -0.00005 2.15960 A11 2.12497 0.00000 -0.00002 0.00000 -0.00002 2.12495 A12 1.92419 -0.00000 0.00006 -0.00002 0.00004 1.92423 A13 2.21703 -0.00001 0.00001 -0.00001 0.00000 2.21703 A14 2.14196 0.00001 -0.00007 0.00003 -0.00004 2.14192 A15 1.92402 -0.00000 -0.00002 0.00005 0.00003 1.92405 A16 1.88831 -0.00000 0.00003 -0.00002 0.00001 1.88832 A17 1.90414 -0.00000 -0.00001 -0.00001 -0.00003 1.90411 A18 1.96324 0.00000 -0.00000 -0.00000 -0.00000 1.96323 A19 1.87316 0.00000 -0.00000 0.00000 -0.00000 1.87316 A20 1.91041 -0.00000 0.00000 -0.00001 -0.00001 1.91040 A21 1.97957 -0.00001 -0.00003 -0.00000 -0.00003 1.97954 A22 2.00551 -0.00000 0.00002 -0.00001 0.00001 2.00551 A23 2.00195 0.00000 -0.00005 -0.00001 -0.00006 2.00189 A24 2.11735 0.00001 -0.00005 0.00005 -0.00000 2.11735 A25 2.10869 0.00000 0.00007 -0.00001 0.00006 2.10875 A26 2.03178 -0.00000 0.00016 -0.00006 0.00009 2.03187 A27 2.14733 -0.00000 0.00005 0.00001 0.00006 2.14739 A28 1.94768 0.00000 0.00001 0.00000 0.00002 1.94770 A29 2.07694 -0.00000 -0.00005 0.00002 -0.00003 2.07691 A30 2.10619 0.00000 -0.00016 0.00003 -0.00013 2.10606 A31 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10006 A32 2.08552 0.00000 -0.00004 0.00001 -0.00002 2.08550 A33 2.09751 0.00000 0.00004 -0.00001 0.00003 2.09753 A34 2.10963 -0.00001 0.00001 -0.00001 -0.00000 2.10963 A35 2.07425 0.00000 0.00003 -0.00000 0.00002 2.07427 A36 2.08177 0.00000 -0.00004 0.00002 -0.00002 2.08175 A37 2.01809 -0.00001 0.00007 0.00000 0.00007 2.01817 A38 2.06501 0.00001 -0.00005 0.00002 -0.00003 2.06498 A39 2.18074 -0.00000 -0.00003 -0.00001 -0.00004 2.18070 A40 2.15250 0.00002 -0.00014 0.00001 -0.00013 2.15237 A41 2.06039 0.00001 -0.00006 0.00003 -0.00003 2.06035 A42 2.12870 0.00000 -0.00000 -0.00002 -0.00003 2.12867 A43 2.08569 -0.00002 0.00008 0.00000 0.00008 2.08577 A44 2.18396 -0.00000 0.00003 -0.00001 0.00002 2.18398 A45 2.03199 -0.00000 0.00003 -0.00001 0.00003 2.03202 A46 2.12891 -0.00001 -0.00007 0.00000 -0.00007 2.12884 A47 1.93487 0.00000 -0.00004 -0.00001 -0.00006 1.93481 A48 1.94935 0.00000 0.00005 -0.00000 0.00005 1.94939 A49 1.99290 0.00000 0.00001 -0.00001 0.00000 1.99290 A50 2.19243 0.00001 -0.00001 0.00001 -0.00001 2.19243 A51 2.09778 -0.00001 0.00001 -0.00000 0.00000 2.09779 A52 1.93202 0.00000 0.00006 -0.00001 0.00005 1.93207 A53 2.10061 -0.00001 -0.00008 -0.00001 -0.00009 2.10052 A54 2.25055 0.00000 0.00002 0.00002 0.00004 2.25059 A55 1.99673 -0.00000 -0.00005 -0.00000 -0.00005 1.99668 A56 2.07860 -0.00000 -0.00001 -0.00000 -0.00002 2.07859 A57 2.20783 0.00001 0.00006 0.00000 0.00007 2.20789 A58 2.11630 0.00000 0.00003 0.00001 0.00004 2.11634 A59 2.08750 -0.00000 0.00001 -0.00000 0.00000 2.08751 A60 2.07938 -0.00000 -0.00004 -0.00000 -0.00004 2.07934 A61 2.10648 0.00000 0.00002 0.00000 0.00002 2.10650 A62 2.10102 -0.00000 0.00006 -0.00001 0.00005 2.10108 A63 2.07566 -0.00000 -0.00008 0.00000 -0.00007 2.07558 A64 2.08703 0.00000 -0.00000 0.00000 0.00000 2.08703 A65 2.10225 0.00000 -0.00002 0.00000 -0.00001 2.10224 A66 2.09390 -0.00000 0.00002 -0.00001 0.00001 2.09391 A67 2.10017 -0.00001 0.00000 -0.00001 -0.00001 2.10017 A68 2.09086 0.00000 -0.00001 0.00001 -0.00000 2.09085 A69 2.09215 0.00000 0.00001 0.00000 0.00001 2.09216 A70 2.08723 0.00000 -0.00001 0.00001 -0.00001 2.08722 A71 2.09342 -0.00000 0.00001 -0.00001 0.00001 2.09343 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10606 0.00000 0.00003 -0.00000 0.00003 2.10609 A74 2.07843 -0.00000 -0.00001 -0.00000 -0.00001 2.07841 A75 2.09870 0.00000 -0.00002 0.00000 -0.00002 2.09868 A76 3.14170 0.00000 0.00010 -0.00002 0.00008 3.14178 A77 3.14156 -0.00000 -0.00009 0.00011 0.00002 3.14158 D1 0.00858 0.00000 -0.00017 0.00035 0.00018 0.00876 D2 3.13751 0.00000 -0.00005 0.00022 0.00017 3.13767 D3 -0.00954 -0.00000 0.00025 -0.00035 -0.00009 -0.00963 D4 3.12902 -0.00000 0.00051 -0.00012 0.00039 3.12941 D5 -0.89785 -0.00000 0.00021 -0.00008 0.00013 -0.89772 D6 1.64428 0.00000 0.00011 -0.00002 0.00009 1.64437 D7 2.86382 -0.00001 0.00021 -0.00006 0.00014 2.86396 D8 -0.00680 0.00001 -0.00027 0.00033 0.00005 -0.00675 D9 3.13457 0.00000 -0.00002 0.00003 0.00001 3.13458 D10 0.00559 -0.00001 0.00019 -0.00029 -0.00009 0.00549 D11 -3.13151 0.00000 0.00006 -0.00007 -0.00001 -3.13152 D12 -0.00128 -0.00000 -0.00010 0.00003 -0.00007 -0.00135 D13 3.13380 -0.00000 0.00001 0.00001 0.00001 3.13381 D14 0.00511 -0.00000 0.00024 -0.00023 0.00001 0.00511 D15 -3.13627 0.00000 -0.00001 0.00006 0.00005 -3.13622 D16 -0.00289 0.00001 -0.00007 0.00017 0.00010 -0.00279 D17 3.13443 -0.00000 0.00006 -0.00003 0.00003 3.13446 D18 -3.13710 0.00001 -0.00019 0.00020 0.00001 -3.13709 D19 0.00022 -0.00000 -0.00006 -0.00000 -0.00006 0.00016 D20 -0.82809 0.00000 -0.00047 0.00006 -0.00041 -0.82850 D21 -2.98150 0.00000 -0.00048 0.00005 -0.00043 -2.98193 D22 1.22467 0.00000 -0.00049 0.00008 -0.00041 1.22426 D23 2.30546 0.00000 -0.00034 0.00003 -0.00031 2.30515 D24 0.15204 0.00000 -0.00035 0.00002 -0.00033 0.15171 D25 -1.92496 0.00000 -0.00036 0.00005 -0.00031 -1.92528 D26 -0.00504 -0.00000 0.00004 -0.00024 -0.00021 -0.00525 D27 -3.13472 -0.00000 -0.00007 -0.00013 -0.00020 -3.13492 D28 -0.00263 -0.00000 0.00017 -0.00003 0.00013 -0.00250 D29 -3.13773 0.00000 -0.00001 0.00007 0.00005 -3.13768 D30 1.20845 -0.00000 0.00008 0.00005 0.00013 1.20858 D31 -1.29090 -0.00000 0.00017 0.00000 0.00017 -1.29074 D32 -2.59517 0.00000 0.00004 0.00002 0.00006 -2.59511 D33 -2.96559 -0.00000 0.00011 0.00005 0.00016 -2.96542 D34 0.81825 -0.00000 0.00020 0.00000 0.00020 0.81845 D35 -0.48602 -0.00000 0.00007 0.00002 0.00010 -0.48592 D36 -0.86335 0.00000 0.00011 0.00004 0.00015 -0.86320 D37 2.92048 -0.00000 0.00020 -0.00001 0.00019 2.92067 D38 1.61621 0.00000 0.00008 0.00001 0.00008 1.61630 D39 -0.04043 0.00000 0.00011 -0.00007 0.00005 -0.04038 D40 -2.56068 0.00000 -0.00028 0.00002 -0.00026 -2.56094 D41 2.45014 -0.00000 0.00001 -0.00002 -0.00001 2.45014 D42 -0.07012 0.00000 -0.00038 0.00007 -0.00031 -0.07043 D43 0.07496 -0.00000 -0.00022 0.00005 -0.00017 0.07479 D44 2.66991 0.00000 0.00003 0.00002 0.00005 2.66996 D45 -2.39675 0.00000 -0.00019 0.00008 -0.00011 -2.39686 D46 0.19820 0.00000 0.00006 0.00004 0.00010 0.19830 D47 -2.86909 0.00000 -0.00038 0.00013 -0.00026 -2.86935 D48 0.28725 0.00000 -0.00037 0.00012 -0.00025 0.28700 D49 -0.28005 -0.00000 -0.00004 0.00006 0.00003 -0.28003 D50 2.87629 -0.00000 -0.00003 0.00005 0.00003 2.87632 D51 2.30059 -0.00000 -0.00042 0.00016 -0.00026 2.30032 D52 -0.82625 -0.00000 -0.00041 0.00015 -0.00026 -0.82651 D53 0.06025 -0.00000 0.00033 -0.00019 0.00014 0.06039 D54 3.06565 -0.00000 0.00041 -0.00015 0.00025 3.06591 D55 -2.48610 0.00000 -0.00009 -0.00009 -0.00018 -2.48628 D56 0.51930 -0.00000 -0.00001 -0.00005 -0.00006 0.51924 D57 1.22711 0.00000 0.00026 -0.00018 0.00008 1.22719 D58 -2.05067 -0.00000 0.00034 -0.00015 0.00020 -2.05048 D59 -0.20708 -0.00000 0.00021 -0.00010 0.00011 -0.20698 D60 -2.55910 -0.00000 0.00027 -0.00009 0.00018 -2.55893 D61 2.32174 -0.00000 -0.00015 -0.00000 -0.00016 2.32158 D62 -0.03028 -0.00000 -0.00010 0.00001 -0.00009 -0.03037 D63 3.13369 0.00000 0.00008 -0.00005 0.00003 3.13372 D64 -0.21030 -0.00000 0.00003 -0.00002 0.00001 -0.21029 D65 -0.02276 -0.00000 0.00007 -0.00004 0.00003 -0.02273 D66 2.91644 -0.00000 0.00002 -0.00001 0.00001 2.91645 D67 -2.83414 -0.00000 0.00003 -0.00001 0.00001 -2.83412 D68 0.50696 0.00000 0.00004 -0.00005 -0.00001 0.50696 D69 0.50573 0.00000 0.00008 -0.00004 0.00004 0.50577 D70 -2.43636 0.00000 0.00009 -0.00007 0.00002 -2.43634 D71 -0.26991 0.00000 -0.00016 0.00006 -0.00009 -0.27001 D72 2.65718 0.00000 -0.00017 0.00010 -0.00007 2.65711 D73 2.74797 -0.00000 0.00020 0.00003 0.00023 2.74820 D74 -0.25191 0.00000 0.00012 -0.00001 0.00011 -0.25180 D75 -0.11735 0.00000 0.00046 0.00018 0.00064 -0.11671 D76 3.01087 0.00000 0.00058 0.00005 0.00064 3.01151 D77 1.20267 0.00000 0.00032 0.00024 0.00055 1.20322 D78 -1.95229 0.00000 0.00044 0.00011 0.00055 -1.95175 D79 -2.73422 0.00000 0.00022 0.00022 0.00044 -2.73377 D80 0.39401 0.00000 0.00035 0.00009 0.00043 0.39444 D81 0.00904 0.00000 -0.00029 0.00029 0.00000 0.00904 D82 -3.13961 0.00000 -0.00010 0.00018 0.00009 -3.13953 D83 -3.12919 -0.00000 -0.00058 0.00005 -0.00053 -3.12972 D84 0.00535 -0.00000 -0.00039 -0.00006 -0.00045 0.00490 D85 -3.03344 -0.00000 -0.00438 -0.00019 -0.00457 -3.03802 D86 0.10922 -0.00000 -0.00433 -0.00018 -0.00451 0.10471 D87 0.11550 -0.00000 -0.00458 -0.00008 -0.00466 0.11084 D88 -3.02502 -0.00000 -0.00453 -0.00006 -0.00460 -3.02962 D89 -3.13412 -0.00000 -0.00019 -0.00000 -0.00019 -3.13431 D90 0.01504 -0.00000 -0.00052 -0.00001 -0.00053 0.01452 D91 0.00640 -0.00000 -0.00023 -0.00002 -0.00025 0.00615 D92 -3.12762 -0.00000 -0.00056 -0.00003 -0.00059 -3.12821 D93 3.13552 0.00000 0.00014 -0.00000 0.00014 3.13566 D94 -0.00479 0.00000 0.00012 -0.00000 0.00012 -0.00468 D95 -0.00502 0.00000 0.00019 0.00001 0.00020 -0.00482 D96 3.13785 0.00000 0.00016 0.00001 0.00018 3.13802 D97 -0.00328 0.00000 0.00012 0.00001 0.00013 -0.00315 D98 -3.14119 0.00000 -0.00005 0.00000 -0.00004 -3.14123 D99 3.13085 0.00000 0.00045 0.00002 0.00047 3.13131 D100 -0.00706 0.00000 0.00028 0.00001 0.00029 -0.00677 D101 -0.00128 0.00000 0.00003 0.00000 0.00003 -0.00125 D102 -3.14083 -0.00000 -0.00005 -0.00001 -0.00006 -3.14089 D103 3.13664 0.00000 0.00020 0.00001 0.00021 3.13685 D104 -0.00291 0.00000 0.00012 -0.00000 0.00012 -0.00279 D105 0.00264 -0.00000 -0.00008 -0.00001 -0.00008 0.00256 D106 -3.14023 -0.00000 -0.00005 -0.00001 -0.00006 -3.14029 D107 -3.14099 -0.00000 0.00000 0.00000 0.00001 -3.14099 D108 -0.00068 0.00000 0.00003 0.00000 0.00003 -0.00065 D109 0.00055 -0.00000 -0.00004 0.00000 -0.00004 0.00051 D110 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D111 -3.13976 -0.00000 -0.00006 0.00000 -0.00006 -3.13981 D112 0.00055 -0.00000 -0.00003 -0.00000 -0.00003 0.00051 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.015231 0.000006 NO RMS Displacement 0.002629 0.000004 NO Predicted change in Energy=-2.600779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.634336 5.305032 7.293030 2 9 0 -1.109217 7.929284 3.833794 3 9 0 3.894793 9.619404 3.888633 4 8 0 3.110289 5.624228 4.903478 5 1 0 3.253125 5.387070 3.965591 6 7 0 5.259385 7.455411 0.952993 7 7 0 4.348612 6.051831 2.458757 8 7 0 4.951623 7.085571 3.084290 9 7 0 2.052925 7.542589 8.479685 10 7 0 -0.385616 9.409550 15.450480 11 6 0 4.556469 6.319519 1.182166 12 6 0 5.486164 7.911578 2.173186 13 6 0 4.938632 7.169301 4.536751 14 6 0 3.537668 6.925687 5.063793 15 6 0 2.419671 8.006492 4.926188 16 6 0 1.063625 7.513101 4.591378 17 6 0 0.119925 8.365742 4.148778 18 6 0 0.350993 9.796495 4.250687 19 6 0 1.639481 10.183389 4.200254 20 6 0 2.662662 9.345280 4.365529 21 6 0 3.072954 7.577253 6.296445 22 6 0 2.291255 6.918755 7.363752 23 6 0 0.998439 5.526546 8.869239 24 6 0 1.319800 6.766327 9.350556 25 6 0 0.952455 7.318395 10.668286 26 6 0 0.315801 6.529077 11.635538 27 6 0 -0.031783 7.062050 12.866474 28 6 0 0.260284 8.402529 13.146593 29 6 0 0.900245 9.200545 12.192146 30 6 0 1.242054 8.656850 10.962959 31 6 0 -0.097527 8.960219 14.422777 32 1 0 4.188004 5.673545 0.398518 33 1 0 6.015412 8.814136 2.442402 34 1 0 0.832055 6.462799 4.718270 35 1 0 -0.480363 10.434010 4.546462 36 1 0 3.701198 8.370067 6.690200 37 1 0 0.429249 4.740594 9.343571 38 1 0 0.093255 5.487083 11.433449 39 1 0 -0.523859 6.447777 13.611928 40 1 0 1.124500 10.237403 12.416119 41 1 0 1.737259 9.265349 10.215806 42 1 0 5.327424 8.142891 4.824059 43 1 0 5.581343 6.385248 4.946009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136156 0.000000 3 F 5.942508 5.282010 0.000000 4 O 2.826709 4.925620 4.196045 0.000000 5 H 3.701225 5.050767 4.281392 0.977895 0.000000 6 N 7.613224 7.005901 3.893964 4.855736 4.168795 7 N 5.594211 5.933250 3.870152 2.773616 1.978016 8 N 5.646965 6.165013 2.860798 2.972454 2.558612 9 N 2.567104 5.633203 5.365017 4.193732 5.144297 10 N 9.352607 11.732953 12.330542 11.738368 12.701318 11 C 6.849139 6.459293 4.318798 4.052533 3.211794 12 C 6.916897 6.801248 2.896875 4.281500 3.817370 13 C 4.689451 6.135813 2.740924 2.421689 2.518632 14 C 3.349432 4.910564 2.960516 1.379184 1.911637 15 C 3.676490 3.694906 2.419503 2.480454 2.911832 16 C 3.535563 2.338457 3.598038 2.802513 3.115370 17 C 4.641951 1.341827 3.986098 4.126469 4.327007 18 C 5.574590 2.406758 3.566647 5.044567 5.286462 19 C 5.776129 3.573601 2.345553 4.841875 5.065925 20 C 5.094244 4.063848 1.349341 3.786289 4.021943 21 C 2.868065 4.866120 3.262416 2.399179 3.203474 22 C 1.743745 5.004496 4.684153 2.898201 3.849514 23 C 1.714021 5.964149 7.067305 4.494076 5.398966 24 C 2.543173 6.138995 6.678567 4.928159 5.885402 25 C 3.988852 7.164772 7.740523 6.384314 7.345013 26 C 4.700446 8.053475 9.076004 7.344967 8.292174 27 C 6.076705 9.137958 10.127177 8.680396 9.634413 28 C 6.763631 9.424846 10.019994 9.153712 10.116368 29 C 6.302003 8.689999 8.836916 8.414215 9.367755 30 C 4.985674 7.542071 7.616405 7.028827 7.981168 31 C 8.197136 10.687044 11.284563 10.584705 11.547598 32 H 7.361476 6.704478 5.276048 4.632339 3.698658 33 H 7.418641 7.312952 2.690180 4.967107 4.657801 34 H 2.934871 2.588709 4.475804 2.434718 2.754142 35 H 6.190477 2.678993 4.498702 6.012840 6.304598 36 H 3.745632 5.611901 3.073614 3.328841 4.064792 37 H 2.444492 6.549219 8.097477 5.261484 6.108590 38 H 4.421667 8.072487 9.404894 7.194570 8.109482 39 H 6.774374 9.907038 11.141193 9.472189 10.413574 40 H 7.129814 9.163689 8.987462 9.036842 9.973375 41 H 4.923142 7.114603 6.694284 6.585120 7.510266 42 H 5.271447 6.515872 2.259988 3.356435 3.554466 43 H 4.717440 6.955908 3.797665 2.585936 2.716280 6 7 8 9 10 6 N 0.000000 7 N 2.250970 0.000000 8 N 2.184931 1.350383 0.000000 9 N 8.181691 6.613933 6.141792 0.000000 10 N 15.679982 14.229268 13.667833 7.617350 0.000000 11 C 1.355308 1.320812 2.088314 7.811364 15.412893 12 C 1.322266 2.198689 1.340944 7.189938 14.594802 13 C 3.609440 2.432061 1.454930 4.900345 12.348110 14 C 4.488161 2.864868 2.437881 3.775361 11.377390 15 C 4.914666 3.691846 3.263659 3.602367 10.981755 16 C 5.553879 4.180254 4.191733 4.012295 11.118315 17 C 6.120114 5.108047 5.110507 4.813608 11.361056 18 C 6.359857 5.763201 5.465839 5.085379 11.230658 19 C 5.575865 5.238509 4.670347 5.045621 11.457200 20 C 4.686147 4.162333 3.462253 4.532963 11.496620 21 C 5.774755 4.322275 3.753543 2.410021 9.955671 22 C 7.084887 5.389179 5.041744 1.300490 8.874958 23 C 9.194734 7.252163 7.178013 2.308272 7.765698 24 C 9.301303 7.561819 7.249700 1.377850 6.863246 25 C 10.628044 8.974098 8.576978 2.459933 5.388205 26 C 11.807365 10.035170 9.742914 3.742220 4.831448 27 C 13.041558 11.337063 10.978435 4.880660 3.508994 28 C 13.212567 11.682040 11.180026 5.072780 2.595992 29 C 12.180564 10.795577 10.190182 4.226092 3.509112 30 C 10.852733 9.421161 8.848912 2.840025 4.832568 31 C 14.573813 13.090633 12.552670 6.477227 1.158044 32 H 2.151824 2.100829 3.128946 8.564879 16.169023 33 H 2.153149 3.226270 2.128756 7.332594 14.509920 34 H 5.896087 4.200056 4.475330 4.099354 11.195820 35 H 7.397958 6.846971 6.546485 5.499828 10.952448 36 H 6.014988 4.868108 4.026920 2.569782 9.722401 37 H 10.054960 8.030032 8.070278 3.351685 7.730297 38 H 11.849184 9.948473 9.791189 4.097577 5.634856 39 H 13.953847 12.177478 11.883554 5.846225 3.488765 40 H 12.499600 11.272221 10.567116 4.859991 3.489003 41 H 10.073776 8.793047 8.120474 2.466104 5.650593 42 H 3.932226 3.305337 2.070252 4.944321 12.131121 43 H 4.146454 2.795928 2.086384 5.126016 12.453711 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481582 2.537164 0.000000 14 C 4.058623 3.622737 1.516517 0.000000 15 C 4.629199 4.122063 2.682856 1.561087 0.000000 16 C 5.024672 5.056212 3.890613 2.586333 1.481348 17 C 5.715832 5.736353 4.980154 3.819945 2.454029 18 C 6.260289 5.851402 5.294376 4.365498 2.817772 19 C 5.705012 4.905822 4.481334 3.868002 2.423749 20 C 4.782837 3.851497 3.153449 2.666015 1.471644 21 C 5.471613 4.789218 2.596864 1.469669 1.577539 22 C 6.610770 6.175363 3.881149 2.615990 2.672336 23 C 8.507613 8.406258 6.082288 4.784005 4.870081 24 C 8.797628 8.377639 6.035815 4.829148 4.724697 25 C 10.196722 9.647440 7.314886 6.184487 5.966397 26 C 11.282737 10.871065 8.495483 7.329772 7.185012 27 C 12.574835 12.062995 9.700558 8.581458 8.363597 28 C 12.881912 12.164149 9.876092 8.846127 8.508517 29 C 11.953574 11.093765 8.890421 7.933750 7.518548 30 C 10.588313 9.789178 7.561326 6.562540 6.184849 31 C 14.280993 13.502953 11.238497 10.244245 9.870719 32 H 1.080349 3.137429 4.463821 4.873970 5.391608 33 H 3.152748 1.080367 2.872496 4.071505 4.444192 34 H 5.137686 5.498831 4.170860 2.766584 2.224127 35 H 7.322377 6.898880 6.326447 5.359154 3.800951 36 H 5.939248 4.878497 2.758700 2.181324 2.210484 37 H 9.280920 9.329627 7.024149 5.723058 5.843042 38 H 11.211692 10.986997 8.594882 7.382824 7.355548 39 H 13.428520 13.004149 10.616885 9.476023 9.302475 40 H 12.382646 11.373269 9.276061 8.417098 7.921711 41 H 9.911232 8.976120 6.847911 5.937907 5.480007 42 H 4.145170 2.665676 1.087006 2.177678 2.912741 43 H 3.901435 3.166589 1.093301 2.117205 3.553167 16 17 18 19 20 16 C 0.000000 17 C 1.346648 0.000000 18 C 2.416154 1.452870 0.000000 19 C 2.759534 2.369714 1.346267 0.000000 20 C 2.442296 2.733494 2.358093 1.332908 0.000000 21 C 2.636052 3.735581 4.064386 3.638792 2.650036 22 C 3.089722 4.140592 4.662314 4.592425 3.874959 23 C 4.717070 5.578134 6.323185 6.625447 6.134801 24 C 4.824218 5.572820 6.010754 6.189033 5.771029 25 C 6.081042 6.655376 6.905672 7.107435 6.837969 26 C 7.151764 7.711244 8.075473 8.389849 8.141977 27 C 8.359461 8.815944 9.047402 9.361584 9.205392 28 C 8.638758 8.998985 9.004916 9.225542 9.152447 29 C 7.787543 8.124134 7.982706 8.085962 8.023901 30 C 6.475882 6.912090 6.866394 6.944239 6.783668 31 C 10.004941 10.293481 10.216259 10.440945 10.436243 32 H 5.543085 6.153181 6.823531 6.425485 5.616536 33 H 5.552566 6.153824 6.026656 4.910567 3.901470 34 H 1.082987 2.110129 3.400527 3.842274 3.432819 35 H 3.304183 2.190030 1.088605 2.162501 3.331168 36 H 3.477964 4.391396 4.382898 3.706568 2.726480 37 H 5.538282 6.342180 7.176748 7.585670 7.139479 38 H 7.201410 7.832868 8.380306 8.761577 8.452398 39 H 9.220918 9.676996 9.980586 10.354441 10.200261 40 H 8.285656 8.535878 8.213829 8.232166 8.244624 41 H 5.929448 6.343020 6.147072 6.085986 5.923555 42 H 4.316336 5.255826 5.275228 4.260714 2.959213 43 H 4.669860 5.863874 6.283044 5.524518 4.197314 21 22 23 24 25 21 C 0.000000 22 C 1.477775 0.000000 23 C 3.889510 2.424070 0.000000 24 C 3.613689 2.216834 1.368209 0.000000 25 C 4.865852 3.587763 2.539568 1.475172 0.000000 26 C 6.099712 4.722544 3.020508 2.507078 1.401402 27 C 7.284924 5.974696 4.404205 3.778347 2.422080 28 C 7.450955 6.306162 5.206910 4.267274 2.792213 29 C 6.489609 5.518592 4.954757 3.765113 2.422264 30 C 5.127776 4.132322 3.773833 2.485954 1.400772 31 C 8.831865 7.726817 6.620652 5.705208 4.230160 32 H 6.297061 7.325482 9.052517 9.463602 10.892311 33 H 5.004157 6.456121 8.791047 8.600285 9.774249 34 H 2.958762 3.055443 4.258497 4.667772 6.012423 35 H 4.883601 5.289235 6.704958 6.306489 7.016891 36 H 1.085489 2.132584 4.487619 3.914145 4.948410 37 H 4.931611 3.482978 1.080133 2.212853 2.945109 38 H 6.295732 4.841831 2.719575 2.734835 2.162731 39 H 8.229768 6.869235 5.065486 4.654013 3.406245 40 H 6.951495 6.156391 5.898171 4.635104 3.406630 41 H 4.471593 3.734652 4.041998 2.677320 2.147390 42 H 2.751454 4.143292 6.476793 6.200416 7.346777 43 H 3.088133 4.117619 6.093612 6.140522 7.419017 26 27 28 29 30 26 C 0.000000 27 C 1.385669 0.000000 28 C 2.407528 1.400234 0.000000 29 C 2.790722 2.428283 1.399053 0.000000 30 C 2.416138 2.790953 2.407656 1.386844 0.000000 31 C 3.721558 2.455493 1.437947 2.455407 3.722479 32 H 11.916229 13.235728 13.615718 12.741222 11.366009 33 H 11.055352 12.177835 12.160207 11.016885 9.767783 34 H 6.936822 8.215750 8.667532 7.959819 6.631598 35 H 8.132489 8.988545 8.867792 7.866638 6.877242 36 H 6.269491 7.334331 7.316143 6.229481 4.938228 37 H 2.909408 4.244120 5.282168 5.312944 4.315105 38 H 1.084491 2.133007 3.385645 3.875133 3.404192 39 H 2.148897 1.084053 2.156959 3.409045 3.874982 40 H 3.874917 3.409205 2.155742 1.084218 2.150265 41 H 3.394608 3.874284 3.393438 2.147256 1.083391 42 H 8.609123 9.724699 9.747199 8.660672 7.391921 43 H 8.514482 9.731342 9.981617 9.074418 7.758434 31 32 33 34 35 31 C 0.000000 32 H 15.028235 0.000000 33 H 13.450605 4.168956 0.000000 34 H 10.063731 5.526805 6.129890 0.000000 35 H 9.993009 7.852459 7.017561 4.185986 0.000000 36 H 8.635470 6.862469 4.857631 3.969654 5.132341 37 H 6.624278 9.747441 9.768577 4.951934 7.500309 38 H 4.586410 11.771637 11.268548 6.825795 8.498925 39 H 2.674247 14.049743 13.157509 8.996436 9.903263 40 H 2.674178 13.215014 11.199185 8.578463 8.034036 41 H 4.599799 10.737149 8.884369 6.236713 6.198797 42 H 11.055927 5.194358 2.568304 4.800233 6.249534 43 H 11.344125 4.809115 3.515105 4.755377 7.300438 36 37 38 39 40 36 H 0.000000 37 H 5.560494 0.000000 38 H 6.620216 2.244488 0.000000 39 H 8.334063 4.694865 2.459580 0.000000 40 H 6.550760 6.335521 4.959299 4.302129 0.000000 41 H 4.133822 4.790103 4.296592 4.958327 2.482285 42 H 2.485700 7.482895 8.839337 10.692874 8.926978 43 H 3.242939 6.970474 8.544746 10.600733 9.513416 41 42 43 41 H 0.000000 42 H 6.574202 0.000000 43 H 7.130409 1.780071 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276979 0.0637672 0.0618857 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3269865325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.004012 -0.002807 0.001906 Rot= 1.000000 0.000057 -0.000019 -0.000153 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1231 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1302. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387493 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 0.000019215 -0.000009240 2 9 -0.000012776 -0.000004508 -0.000003601 3 9 -0.000010500 -0.000001463 0.000002261 4 8 0.000005513 0.000017667 0.000012401 5 1 -0.000002078 -0.000008167 -0.000032577 6 7 -0.000020999 -0.000026403 0.000024674 7 7 -0.000005007 0.000016879 0.000005878 8 7 -0.000001340 -0.000015543 0.000003283 9 7 -0.000013024 -0.000006734 -0.000007582 10 7 0.000002940 -0.000013705 -0.000014541 11 6 0.000003744 0.000004080 -0.000036067 12 6 0.000013410 0.000017094 0.000027115 13 6 -0.000010665 0.000003510 0.000007906 14 6 0.000018158 -0.000013964 -0.000018551 15 6 -0.000018971 0.000008982 0.000048147 16 6 -0.000004488 -0.000015472 -0.000005649 17 6 0.000030296 0.000019465 0.000005529 18 6 0.000000313 0.000008880 -0.000006156 19 6 -0.000019360 -0.000048148 0.000016757 20 6 0.000033219 0.000045058 -0.000028346 21 6 -0.000004734 0.000008701 -0.000009994 22 6 0.000001060 -0.000015482 0.000003273 23 6 0.000008104 0.000002081 0.000020696 24 6 -0.000004541 0.000002349 -0.000009706 25 6 0.000000871 0.000000585 0.000003012 26 6 -0.000000390 0.000010740 0.000005000 27 6 0.000007782 -0.000000235 -0.000016892 28 6 -0.000001062 -0.000004303 -0.000000144 29 6 -0.000005384 -0.000017844 0.000004331 30 6 0.000000636 -0.000010259 -0.000003182 31 6 -0.000003178 0.000014340 0.000024493 32 1 -0.000000545 0.000000683 -0.000006612 33 1 0.000001672 0.000007797 -0.000006200 34 1 -0.000003317 -0.000000378 0.000002318 35 1 0.000004534 0.000007546 0.000001551 36 1 0.000006570 0.000001426 0.000000943 37 1 -0.000000743 -0.000007251 -0.000002793 38 1 -0.000002140 -0.000007746 -0.000005065 39 1 -0.000001904 -0.000003025 0.000003297 40 1 0.000000172 0.000000409 0.000003025 41 1 0.000001275 -0.000000632 -0.000002435 42 1 -0.000002000 0.000005984 -0.000002255 43 1 0.000009087 -0.000002208 0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048148 RMS 0.000013618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032229 RMS 0.000007397 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.88D-08 DEPred=-2.60D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.49D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00022 0.00148 0.00336 0.00955 0.01223 Eigenvalues --- 0.01340 0.01449 0.01556 0.01733 0.01788 Eigenvalues --- 0.01812 0.01865 0.01876 0.02056 0.02079 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02334 0.02381 Eigenvalues --- 0.02394 0.02492 0.02517 0.02533 0.02630 Eigenvalues --- 0.02921 0.03283 0.03651 0.04724 0.05608 Eigenvalues --- 0.05809 0.05915 0.06407 0.06864 0.06942 Eigenvalues --- 0.08415 0.08930 0.09218 0.11109 0.12605 Eigenvalues --- 0.12845 0.15340 0.15816 0.15979 0.15994 Eigenvalues --- 0.16000 0.16005 0.16016 0.16063 0.16193 Eigenvalues --- 0.16553 0.17649 0.18146 0.20371 0.21196 Eigenvalues --- 0.22016 0.22423 0.22806 0.23285 0.23636 Eigenvalues --- 0.23840 0.24185 0.24301 0.24613 0.24826 Eigenvalues --- 0.24992 0.25124 0.26005 0.26427 0.27420 Eigenvalues --- 0.29632 0.30256 0.30607 0.31134 0.33119 Eigenvalues --- 0.33391 0.34344 0.34405 0.34837 0.34962 Eigenvalues --- 0.35051 0.35220 0.35265 0.35303 0.35407 Eigenvalues --- 0.35439 0.35552 0.35631 0.35813 0.35886 Eigenvalues --- 0.35964 0.36068 0.39465 0.39978 0.41909 Eigenvalues --- 0.42501 0.45159 0.45747 0.46364 0.46565 Eigenvalues --- 0.47685 0.47968 0.48377 0.48882 0.50353 Eigenvalues --- 0.51510 0.51633 0.52089 0.52722 0.54800 Eigenvalues --- 0.55651 0.56392 0.58324 0.59797 0.62192 Eigenvalues --- 0.64323 0.88165 1.31821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.66447054D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76126 -0.76126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00192882 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29520 -0.00001 0.00003 -0.00002 0.00001 3.29521 R2 3.23903 0.00001 -0.00003 0.00001 -0.00001 3.23902 R3 2.53569 0.00001 -0.00000 0.00001 0.00001 2.53570 R4 2.54988 -0.00001 -0.00000 -0.00001 -0.00002 2.54987 R5 1.84795 0.00003 -0.00003 0.00002 -0.00001 1.84794 R6 2.60628 -0.00001 0.00002 -0.00000 0.00002 2.60630 R7 2.56116 -0.00002 0.00003 -0.00002 0.00001 2.56117 R8 2.49872 0.00001 0.00001 0.00000 0.00001 2.49873 R9 2.55185 0.00001 -0.00001 -0.00000 -0.00001 2.55184 R10 2.49597 0.00001 -0.00001 0.00001 -0.00001 2.49597 R11 2.53402 -0.00001 -0.00001 -0.00001 -0.00001 2.53400 R12 2.74942 -0.00001 0.00001 -0.00001 -0.00000 2.74942 R13 2.45757 -0.00001 -0.00001 -0.00000 -0.00001 2.45756 R14 2.60376 -0.00000 0.00000 -0.00001 -0.00000 2.60376 R15 2.18839 -0.00002 0.00000 -0.00001 -0.00000 2.18839 R16 2.04156 0.00001 -0.00000 0.00000 0.00000 2.04156 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86580 -0.00002 0.00001 -0.00003 -0.00002 2.86578 R19 2.05414 0.00000 -0.00000 0.00001 0.00000 2.05415 R20 2.06604 0.00001 -0.00000 0.00001 0.00001 2.06605 R21 2.95003 0.00001 -0.00005 -0.00002 -0.00007 2.94996 R22 2.77727 0.00001 -0.00001 0.00002 0.00001 2.77728 R23 2.79934 0.00001 -0.00002 0.00003 0.00000 2.79935 R24 2.78100 0.00002 -0.00002 0.00003 0.00001 2.78101 R25 2.98112 -0.00001 0.00008 -0.00003 0.00005 2.98117 R26 2.54480 -0.00000 -0.00000 -0.00001 -0.00001 2.54478 R27 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R28 2.74553 -0.00001 -0.00000 0.00001 0.00001 2.74553 R29 2.54408 -0.00002 0.00003 -0.00003 -0.00000 2.54407 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05716 R31 2.51883 -0.00002 0.00002 -0.00002 0.00000 2.51883 R32 2.79259 0.00000 -0.00001 0.00000 -0.00001 2.79258 R33 2.05128 0.00001 -0.00000 0.00001 0.00000 2.05128 R34 2.58554 -0.00001 0.00001 -0.00000 0.00000 2.58554 R35 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04115 R36 2.78767 -0.00000 0.00002 -0.00000 0.00001 2.78768 R37 2.64827 -0.00001 0.00001 -0.00001 0.00000 2.64827 R38 2.64708 -0.00001 -0.00001 -0.00001 -0.00002 2.64706 R39 2.61854 -0.00000 0.00001 -0.00000 0.00001 2.61854 R40 2.04939 0.00001 -0.00001 0.00001 -0.00000 2.04939 R41 2.64606 -0.00000 -0.00001 -0.00001 -0.00001 2.64605 R42 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R43 2.64383 -0.00001 -0.00001 -0.00001 -0.00001 2.64381 R44 2.71733 0.00001 0.00000 0.00001 0.00001 2.71734 R45 2.62076 0.00000 0.00001 0.00001 0.00002 2.62078 R46 2.04887 0.00000 -0.00001 0.00000 -0.00000 2.04887 R47 2.04731 0.00000 -0.00001 0.00000 -0.00000 2.04731 A1 1.55366 0.00000 -0.00002 0.00000 -0.00002 1.55365 A2 1.87033 0.00001 0.00000 0.00001 0.00001 1.87034 A3 1.79471 0.00003 -0.00006 0.00002 -0.00004 1.79468 A4 1.79497 0.00001 -0.00003 0.00000 -0.00002 1.79494 A5 1.91221 0.00000 0.00001 0.00001 0.00002 1.91223 A6 2.09729 0.00001 -0.00002 0.00002 -0.00000 2.09729 A7 2.27366 -0.00001 0.00001 -0.00003 -0.00002 2.27365 A8 1.94939 0.00001 0.00001 0.00001 0.00002 1.94941 A9 1.99864 -0.00002 0.00005 -0.00001 0.00003 1.99867 A10 2.15960 0.00001 -0.00004 0.00000 -0.00003 2.15956 A11 2.12495 0.00001 -0.00001 0.00001 -0.00000 2.12495 A12 1.92423 -0.00002 0.00003 -0.00002 0.00001 1.92424 A13 2.21703 0.00000 0.00000 -0.00001 -0.00001 2.21702 A14 2.14192 0.00002 -0.00003 0.00003 -0.00000 2.14192 A15 1.92405 -0.00002 0.00002 -0.00003 -0.00001 1.92404 A16 1.88832 0.00001 0.00001 -0.00002 -0.00001 1.88831 A17 1.90411 0.00000 -0.00002 0.00001 -0.00001 1.90410 A18 1.96323 0.00001 -0.00000 -0.00001 -0.00001 1.96323 A19 1.87316 0.00001 -0.00000 0.00003 0.00003 1.87318 A20 1.91040 -0.00000 -0.00001 0.00001 0.00000 1.91041 A21 1.97954 -0.00001 -0.00002 0.00000 -0.00002 1.97952 A22 2.00551 -0.00000 0.00001 0.00001 0.00001 2.00553 A23 2.00189 0.00001 -0.00005 0.00003 -0.00001 2.00188 A24 2.11735 0.00001 -0.00000 -0.00001 -0.00002 2.11733 A25 2.10875 0.00001 0.00005 -0.00002 0.00002 2.10877 A26 2.03187 -0.00000 0.00007 0.00000 0.00007 2.03194 A27 2.14739 -0.00000 0.00004 -0.00003 0.00002 2.14740 A28 1.94770 0.00000 0.00001 -0.00001 0.00000 1.94770 A29 2.07691 -0.00000 -0.00003 -0.00002 -0.00005 2.07686 A30 2.10606 0.00000 -0.00010 0.00005 -0.00005 2.10601 A31 2.10006 -0.00001 -0.00000 -0.00001 -0.00001 2.10005 A32 2.08550 0.00001 -0.00002 0.00001 -0.00001 2.08548 A33 2.09753 0.00000 0.00002 0.00000 0.00002 2.09756 A34 2.10963 -0.00000 -0.00000 -0.00001 -0.00001 2.10962 A35 2.07427 -0.00000 0.00002 -0.00000 0.00001 2.07428 A36 2.08175 0.00001 -0.00002 0.00001 -0.00000 2.08175 A37 2.01817 -0.00001 0.00006 -0.00005 0.00001 2.01818 A38 2.06498 0.00001 -0.00002 0.00003 0.00001 2.06499 A39 2.18070 -0.00000 -0.00003 0.00000 -0.00002 2.18068 A40 2.15237 0.00003 -0.00010 0.00008 -0.00001 2.15236 A41 2.06035 0.00001 -0.00003 0.00003 -0.00000 2.06035 A42 2.12867 0.00001 -0.00002 0.00003 0.00001 2.12868 A43 2.08577 -0.00002 0.00006 -0.00007 -0.00001 2.08576 A44 2.18398 -0.00000 0.00002 -0.00000 0.00001 2.18399 A45 2.03202 -0.00000 0.00002 0.00000 0.00002 2.03204 A46 2.12884 -0.00001 -0.00005 -0.00002 -0.00007 2.12877 A47 1.93481 0.00000 -0.00004 0.00002 -0.00003 1.93478 A48 1.94939 0.00000 0.00004 0.00001 0.00004 1.94943 A49 1.99290 -0.00000 0.00000 -0.00000 0.00000 1.99291 A50 2.19243 0.00000 -0.00000 0.00001 0.00000 2.19243 A51 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A52 1.93207 -0.00001 0.00004 -0.00001 0.00004 1.93211 A53 2.10052 -0.00000 -0.00007 -0.00001 -0.00008 2.10044 A54 2.25059 0.00001 0.00003 0.00002 0.00004 2.25063 A55 1.99668 -0.00000 -0.00004 -0.00000 -0.00004 1.99665 A56 2.07859 -0.00000 -0.00001 -0.00001 -0.00002 2.07857 A57 2.20789 0.00000 0.00005 0.00001 0.00006 2.20795 A58 2.11634 0.00000 0.00003 0.00001 0.00004 2.11638 A59 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08750 A60 2.07934 -0.00000 -0.00003 -0.00000 -0.00004 2.07930 A61 2.10650 0.00000 0.00002 0.00000 0.00002 2.10652 A62 2.10108 -0.00000 0.00004 -0.00001 0.00003 2.10111 A63 2.07558 0.00000 -0.00006 0.00001 -0.00005 2.07553 A64 2.08703 0.00000 0.00000 0.00001 0.00001 2.08704 A65 2.10224 0.00000 -0.00001 0.00000 -0.00000 2.10224 A66 2.09391 -0.00000 0.00001 -0.00001 -0.00001 2.09390 A67 2.10017 -0.00001 -0.00001 -0.00001 -0.00002 2.10015 A68 2.09085 0.00001 -0.00000 0.00001 0.00001 2.09086 A69 2.09216 0.00000 0.00001 0.00001 0.00001 2.09218 A70 2.08722 0.00001 -0.00000 0.00001 0.00001 2.08723 A71 2.09343 -0.00000 0.00001 -0.00001 -0.00000 2.09343 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10609 -0.00000 0.00002 -0.00000 0.00002 2.10611 A74 2.07841 -0.00000 -0.00001 -0.00000 -0.00001 2.07840 A75 2.09868 0.00000 -0.00002 0.00001 -0.00001 2.09867 A76 3.14178 -0.00001 0.00006 -0.00001 0.00005 3.14184 A77 3.14158 -0.00000 0.00002 -0.00000 0.00001 3.14159 D1 0.00876 -0.00001 0.00013 -0.00034 -0.00021 0.00855 D2 3.13767 -0.00000 0.00013 -0.00021 -0.00008 3.13759 D3 -0.00963 0.00001 -0.00007 0.00034 0.00027 -0.00936 D4 3.12941 0.00000 0.00030 0.00013 0.00043 3.12984 D5 -0.89772 -0.00000 0.00010 -0.00007 0.00003 -0.89769 D6 1.64437 0.00000 0.00007 -0.00008 -0.00001 1.64436 D7 2.86396 -0.00001 0.00011 -0.00008 0.00003 2.86399 D8 -0.00675 0.00000 0.00004 -0.00009 -0.00005 -0.00680 D9 3.13458 0.00000 0.00001 -0.00003 -0.00002 3.13456 D10 0.00549 -0.00000 -0.00007 0.00014 0.00007 0.00557 D11 -3.13152 0.00000 -0.00001 0.00005 0.00004 -3.13148 D12 -0.00135 0.00000 -0.00005 0.00009 0.00004 -0.00131 D13 3.13381 -0.00000 0.00001 -0.00001 0.00001 3.13382 D14 0.00511 -0.00000 0.00001 0.00000 0.00001 0.00512 D15 -3.13622 -0.00000 0.00004 -0.00006 -0.00002 -3.13624 D16 -0.00279 -0.00000 0.00008 -0.00015 -0.00008 -0.00286 D17 3.13446 -0.00000 0.00002 -0.00006 -0.00004 3.13442 D18 -3.13709 0.00000 0.00001 -0.00005 -0.00004 -3.13713 D19 0.00016 0.00000 -0.00005 0.00004 -0.00000 0.00015 D20 -0.82850 0.00001 -0.00031 0.00026 -0.00005 -0.82855 D21 -2.98193 0.00001 -0.00033 0.00030 -0.00003 -2.98197 D22 1.22426 0.00000 -0.00031 0.00029 -0.00003 1.22423 D23 2.30515 0.00000 -0.00024 0.00014 -0.00009 2.30506 D24 0.15171 0.00000 -0.00025 0.00018 -0.00007 0.15164 D25 -1.92528 -0.00000 -0.00024 0.00017 -0.00007 -1.92535 D26 -0.00525 0.00000 -0.00016 0.00024 0.00008 -0.00517 D27 -3.13492 0.00000 -0.00015 0.00011 -0.00004 -3.13496 D28 -0.00250 0.00000 0.00010 0.00004 0.00014 -0.00236 D29 -3.13768 -0.00000 0.00004 -0.00007 -0.00003 -3.13771 D30 1.20858 -0.00000 0.00010 -0.00012 -0.00002 1.20856 D31 -1.29074 -0.00000 0.00013 -0.00012 0.00001 -1.29073 D32 -2.59511 0.00000 0.00005 -0.00008 -0.00003 -2.59514 D33 -2.96542 -0.00001 0.00012 -0.00016 -0.00004 -2.96546 D34 0.81845 -0.00000 0.00015 -0.00016 -0.00001 0.81844 D35 -0.48592 -0.00000 0.00007 -0.00013 -0.00006 -0.48598 D36 -0.86320 -0.00000 0.00011 -0.00013 -0.00002 -0.86322 D37 2.92067 0.00000 0.00014 -0.00014 0.00001 2.92067 D38 1.61630 0.00000 0.00006 -0.00010 -0.00004 1.61626 D39 -0.04038 0.00001 0.00003 0.00005 0.00009 -0.04029 D40 -2.56094 0.00001 -0.00020 0.00012 -0.00007 -2.56102 D41 2.45014 0.00000 -0.00000 0.00005 0.00005 2.45019 D42 -0.07043 0.00001 -0.00024 0.00012 -0.00011 -0.07054 D43 0.07479 0.00000 -0.00013 -0.00002 -0.00015 0.07464 D44 2.66996 0.00000 0.00004 -0.00001 0.00003 2.66998 D45 -2.39686 0.00000 -0.00009 -0.00004 -0.00013 -2.39699 D46 0.19830 0.00000 0.00008 -0.00003 0.00005 0.19835 D47 -2.86935 0.00000 -0.00019 -0.00003 -0.00023 -2.86957 D48 0.28700 0.00000 -0.00019 -0.00001 -0.00020 0.28680 D49 -0.28003 -0.00000 0.00002 -0.00010 -0.00008 -0.28011 D50 2.87632 -0.00000 0.00002 -0.00007 -0.00005 2.87627 D51 2.30032 -0.00000 -0.00020 -0.00005 -0.00025 2.30008 D52 -0.82651 0.00000 -0.00020 -0.00002 -0.00022 -0.82673 D53 0.06039 -0.00000 0.00010 0.00017 0.00027 0.06066 D54 3.06591 -0.00001 0.00019 0.00004 0.00023 3.06614 D55 -2.48628 0.00000 -0.00014 0.00023 0.00009 -2.48618 D56 0.51924 0.00000 -0.00005 0.00010 0.00005 0.51929 D57 1.22719 0.00000 0.00006 0.00020 0.00026 1.22745 D58 -2.05048 -0.00000 0.00015 0.00007 0.00022 -2.05025 D59 -0.20698 -0.00000 0.00008 0.00002 0.00010 -0.20688 D60 -2.55893 -0.00000 0.00013 0.00001 0.00015 -2.55878 D61 2.32158 0.00000 -0.00012 0.00006 -0.00006 2.32152 D62 -0.03037 0.00000 -0.00007 0.00005 -0.00002 -0.03038 D63 3.13372 -0.00000 0.00002 0.00002 0.00005 3.13377 D64 -0.21029 -0.00000 0.00001 0.00004 0.00005 -0.21024 D65 -0.02273 -0.00000 0.00002 -0.00000 0.00002 -0.02271 D66 2.91645 -0.00000 0.00001 0.00002 0.00002 2.91647 D67 -2.83412 -0.00000 0.00001 0.00001 0.00002 -2.83410 D68 0.50696 0.00000 -0.00000 0.00006 0.00006 0.50702 D69 0.50577 0.00000 0.00003 -0.00001 0.00002 0.50578 D70 -2.43634 0.00000 0.00002 0.00004 0.00006 -2.43628 D71 -0.27001 0.00000 -0.00007 0.00003 -0.00005 -0.27005 D72 2.65711 0.00000 -0.00006 -0.00003 -0.00008 2.65703 D73 2.74820 -0.00000 0.00018 -0.00021 -0.00003 2.74817 D74 -0.25180 -0.00000 0.00008 -0.00007 0.00001 -0.25179 D75 -0.11671 0.00000 0.00049 0.00005 0.00054 -0.11617 D76 3.01151 0.00000 0.00048 0.00019 0.00067 3.01218 D77 1.20322 0.00000 0.00042 0.00003 0.00045 1.20367 D78 -1.95175 0.00000 0.00042 0.00017 0.00058 -1.95117 D79 -2.73377 0.00000 0.00034 0.00004 0.00037 -2.73340 D80 0.39444 0.00000 0.00033 0.00018 0.00051 0.39495 D81 0.00904 -0.00001 0.00000 -0.00030 -0.00029 0.00875 D82 -3.13953 -0.00000 0.00007 -0.00017 -0.00010 -3.13963 D83 -3.12972 -0.00000 -0.00041 -0.00006 -0.00047 -3.13019 D84 0.00490 0.00000 -0.00034 0.00006 -0.00028 0.00462 D85 -3.03802 -0.00000 -0.00348 0.00003 -0.00345 -3.04146 D86 0.10471 -0.00000 -0.00343 0.00002 -0.00341 0.10130 D87 0.11084 -0.00000 -0.00355 -0.00010 -0.00365 0.10720 D88 -3.02962 -0.00000 -0.00350 -0.00010 -0.00361 -3.03322 D89 -3.13431 -0.00000 -0.00014 -0.00001 -0.00016 -3.13447 D90 0.01452 -0.00000 -0.00040 -0.00001 -0.00041 0.01410 D91 0.00615 -0.00000 -0.00019 -0.00001 -0.00020 0.00596 D92 -3.12821 -0.00000 -0.00045 -0.00000 -0.00045 -3.12866 D93 3.13566 0.00000 0.00011 0.00001 0.00012 3.13579 D94 -0.00468 0.00000 0.00009 0.00001 0.00010 -0.00458 D95 -0.00482 0.00000 0.00015 0.00001 0.00016 -0.00466 D96 3.13802 0.00000 0.00013 0.00001 0.00014 3.13817 D97 -0.00315 0.00000 0.00010 0.00000 0.00010 -0.00305 D98 -3.14123 0.00000 -0.00003 0.00000 -0.00003 -3.14126 D99 3.13131 0.00000 0.00036 -0.00000 0.00035 3.13167 D100 -0.00677 0.00000 0.00022 0.00000 0.00022 -0.00654 D101 -0.00125 0.00000 0.00003 0.00000 0.00003 -0.00122 D102 -3.14089 0.00000 -0.00004 0.00000 -0.00004 -3.14093 D103 3.13685 0.00000 0.00016 0.00000 0.00016 3.13701 D104 -0.00279 0.00000 0.00009 0.00000 0.00009 -0.00270 D105 0.00256 -0.00000 -0.00006 -0.00000 -0.00007 0.00249 D106 -3.14029 -0.00000 -0.00005 -0.00001 -0.00005 -3.14034 D107 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D108 -0.00065 -0.00000 0.00002 -0.00001 0.00002 -0.00064 D109 0.00051 -0.00000 -0.00003 -0.00000 -0.00003 0.00048 D110 3.14084 -0.00000 -0.00001 -0.00000 -0.00001 3.14083 D111 -3.13981 -0.00000 -0.00004 -0.00000 -0.00004 -3.13986 D112 0.00051 0.00000 -0.00003 0.00000 -0.00002 0.00049 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.011195 0.000006 NO RMS Displacement 0.001929 0.000004 NO Predicted change in Energy=-2.332292D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636176 5.304372 7.293599 2 9 0 -1.109547 7.927996 3.835210 3 9 0 3.893971 9.619564 3.888268 4 8 0 3.111139 5.624182 4.903567 5 1 0 3.253854 5.387030 3.965666 6 7 0 5.258594 7.455953 0.952497 7 7 0 4.348734 6.052071 2.458571 8 7 0 4.951482 7.086086 3.083888 9 7 0 2.053157 7.542567 8.479615 10 7 0 -0.386563 9.410351 15.449754 11 6 0 4.556182 6.319794 1.181924 12 6 0 5.485424 7.912288 2.172621 13 6 0 4.938825 7.169892 4.536347 14 6 0 3.538084 6.925811 5.063739 15 6 0 2.419707 8.006196 4.926326 16 6 0 1.063701 7.512406 4.591932 17 6 0 0.119586 8.364803 4.149767 18 6 0 0.350275 9.795618 4.251713 19 6 0 1.638626 10.182907 4.200801 20 6 0 2.662115 9.345086 4.365647 21 6 0 3.073423 7.577233 6.296492 22 6 0 2.292074 6.918531 7.363927 23 6 0 1.000173 5.525884 8.869757 24 6 0 1.320449 6.766109 9.350661 25 6 0 0.952600 7.318395 10.668166 26 6 0 0.312682 6.530169 11.634156 27 6 0 -0.035154 7.063327 12.864945 28 6 0 0.259831 8.402929 13.146173 29 6 0 0.902916 9.199885 12.192951 30 6 0 1.244986 8.655998 10.963911 31 6 0 -0.098273 8.960815 14.422197 32 1 0 4.187806 5.673631 0.398388 33 1 0 6.014334 8.815097 2.441668 34 1 0 0.832519 6.462014 4.718810 35 1 0 -0.481134 10.432866 4.547910 36 1 0 3.701439 8.370310 6.690085 37 1 0 0.431832 4.739501 9.344383 38 1 0 0.087520 5.488918 11.431148 39 1 0 -0.529783 6.449887 13.609394 40 1 0 1.129383 10.236082 12.417746 41 1 0 1.742590 9.263700 10.217706 42 1 0 5.327326 8.143647 4.823494 43 1 0 5.581940 6.386100 4.945480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136424 0.000000 3 F 5.942625 5.281989 0.000000 4 O 2.826667 4.925763 4.196038 0.000000 5 H 3.701196 5.051019 4.281364 0.977889 0.000000 6 N 7.613198 7.006145 3.893862 4.855708 4.168766 7 N 5.594150 5.933554 3.870122 2.773578 1.977973 8 N 5.646895 6.165174 2.860746 2.972416 2.558567 9 N 2.567104 5.632207 5.364976 4.193763 5.144293 10 N 9.352721 11.731058 12.330234 11.738443 12.701339 11 C 6.849094 6.459623 4.318716 4.052487 3.211748 12 C 6.916816 6.801330 2.896716 4.281440 3.817309 13 C 4.689360 6.135888 2.740916 2.421674 2.518611 14 C 3.349416 4.910614 2.960522 1.379194 1.911648 15 C 3.676650 3.694900 2.419498 2.480442 2.911821 16 C 3.535837 2.338451 3.598011 2.802590 3.115478 17 C 4.642194 1.341833 3.986074 4.126574 4.327200 18 C 5.574756 2.406775 3.566633 5.044618 5.286610 19 C 5.776288 3.573616 2.345552 4.841916 5.066033 20 C 5.094391 4.063858 1.349333 3.786305 4.021983 21 C 2.868065 4.866024 3.262508 2.399182 3.203482 22 C 1.743748 5.004187 4.684213 2.898202 3.849505 23 C 1.714013 5.963868 7.067355 4.494052 5.398932 24 C 2.543199 6.138002 6.678544 4.928205 5.885412 25 C 3.988893 7.163335 7.740417 6.384376 7.345029 26 C 4.700495 8.049859 9.075724 7.345271 8.292346 27 C 6.076773 9.134446 10.126850 8.680659 9.634558 28 C 6.763727 9.423099 10.019779 9.153794 10.116399 29 C 6.302090 8.690198 8.836871 8.414097 9.367657 30 C 4.985741 7.542691 7.616449 7.028670 7.981048 31 C 8.197244 10.685209 11.284309 10.584790 11.547629 32 H 7.361461 6.704913 5.275983 4.632310 3.698632 33 H 7.418537 7.312905 2.689937 4.967034 4.657731 34 H 2.935223 2.588721 4.475758 2.434791 2.754211 35 H 6.190578 2.679033 4.498681 6.012850 6.304728 36 H 3.745599 5.611732 3.073741 3.328862 4.064819 37 H 2.444430 6.549301 8.097568 5.261387 6.108494 38 H 4.421731 8.067239 9.404591 7.195129 8.109838 39 H 6.774427 9.902303 11.140769 9.472567 10.413792 40 H 7.129901 9.165151 8.987493 9.036585 9.973181 41 H 4.923211 7.117236 6.694539 6.584762 7.510026 42 H 5.271383 6.515869 2.259975 3.356427 3.554447 43 H 4.717293 6.956015 3.797661 2.585950 2.716278 6 7 8 9 10 6 N 0.000000 7 N 2.250997 0.000000 8 N 2.184937 1.350375 0.000000 9 N 8.181676 6.613941 6.141867 0.000000 10 N 15.679857 14.229262 13.667902 7.617328 0.000000 11 C 1.355314 1.320810 2.088285 7.811312 15.412762 12 C 1.322270 2.198690 1.340937 7.189946 14.594748 13 C 3.609441 2.432053 1.454929 4.900544 12.348355 14 C 4.488153 2.864869 2.437866 3.775394 11.377394 15 C 4.914607 3.691824 3.263597 3.602107 10.981318 16 C 5.553900 4.180341 4.191752 4.011734 11.117452 17 C 6.120289 5.108284 5.110619 4.812729 11.359536 18 C 6.360067 5.763434 5.465939 5.084408 11.228868 19 C 5.576014 5.238689 4.670419 5.044946 11.455879 20 C 4.686163 4.162399 3.462252 4.532619 11.495917 21 C 5.774770 4.322288 3.753552 2.410014 9.955602 22 C 7.084877 5.389166 5.041751 1.300486 8.874957 23 C 9.194689 7.252106 7.177976 2.308245 7.765853 24 C 9.301291 7.561829 7.249774 1.377849 6.863297 25 C 10.628016 8.974116 8.577079 2.459926 5.388248 26 C 11.807496 10.035420 9.743438 3.742370 4.831477 27 C 13.041639 11.337272 10.978895 4.880762 3.509023 28 C 13.212499 11.682059 11.180127 5.072771 2.595999 29 C 12.180354 10.795395 10.189900 4.225946 3.509105 30 C 10.852537 9.420960 8.848587 2.839823 4.832576 31 C 14.573725 13.090646 12.552764 6.477219 1.158044 32 H 2.151811 2.100826 3.128920 8.564805 16.168845 33 H 2.153148 3.226270 2.128751 7.332602 14.509862 34 H 5.896029 4.200060 4.475298 4.098927 11.195178 35 H 7.398208 6.847213 6.546573 5.498615 10.950099 36 H 6.015040 4.868155 4.026971 2.569904 9.722409 37 H 10.054874 8.029905 8.070160 3.351671 7.730599 38 H 11.849529 9.948981 9.792130 4.097896 5.634855 39 H 13.954014 12.177810 11.884245 5.846381 3.488808 40 H 12.499257 11.271883 10.566542 4.859759 3.488982 41 H 10.073447 8.792651 8.119750 2.465707 5.650586 42 H 3.932209 3.305328 2.070247 4.944562 12.131383 43 H 4.146451 2.795906 2.086380 5.126386 12.454272 11 12 13 14 15 11 C 0.000000 12 C 2.093086 0.000000 13 C 3.481556 2.537148 0.000000 14 C 4.058604 3.622684 1.516507 0.000000 15 C 4.629149 4.121933 2.682805 1.561052 0.000000 16 C 5.024729 5.056146 3.890629 2.586362 1.481351 17 C 5.716077 5.736383 4.980193 3.819970 2.454017 18 C 6.260560 5.851437 5.294360 4.365467 2.817744 19 C 5.705208 4.905822 4.481313 3.867981 2.423746 20 C 4.782884 3.851409 3.153414 2.665998 1.471648 21 C 5.471612 4.789189 2.596876 1.469674 1.577565 22 C 6.610736 6.175329 3.881196 2.616000 2.672303 23 C 8.507542 8.406190 6.082284 4.783989 4.870079 24 C 8.797580 8.377649 6.036000 4.829193 4.724503 25 C 10.196656 9.647460 7.315139 6.184533 5.966088 26 C 11.282762 10.871438 8.496431 7.330084 7.184233 27 C 12.574824 12.063305 9.701411 8.581711 8.362836 28 C 12.881822 12.164144 9.876359 8.846161 8.508134 29 C 11.953409 11.093435 8.890052 7.933548 7.518603 30 C 10.588160 9.788830 7.560856 6.562307 6.185034 31 C 14.280889 13.502933 11.238764 10.244270 9.870314 32 H 1.080350 3.137404 4.463802 4.873971 5.391591 33 H 3.152729 1.080368 2.872472 4.071422 4.444006 34 H 5.137651 5.498718 4.170867 2.766616 2.224124 35 H 7.322689 6.898922 6.326380 5.359069 3.800895 36 H 5.939280 4.878511 2.758753 2.181345 2.210489 37 H 9.280804 9.329498 7.024030 5.722994 5.843131 38 H 11.211863 10.987739 8.596459 7.383423 7.354488 39 H 13.428551 13.004658 10.618111 9.476406 9.301466 40 H 12.382405 11.372673 9.275227 8.416719 7.922039 41 H 9.911016 8.975439 6.846736 5.937415 5.480740 42 H 4.145134 2.665643 1.087007 2.177666 2.912682 43 H 3.901401 3.166593 1.093306 2.117221 3.553140 16 17 18 19 20 16 C 0.000000 17 C 1.346642 0.000000 18 C 2.416150 1.452873 0.000000 19 C 2.759547 2.369723 1.346266 0.000000 20 C 2.442303 2.733497 2.358085 1.332910 0.000000 21 C 2.636041 3.735485 4.064221 3.638695 2.650027 22 C 3.089586 4.140318 4.661984 4.592223 3.874891 23 C 4.717000 5.577921 6.322920 6.625302 6.134766 24 C 4.823730 5.572001 6.009862 6.188441 5.770749 25 C 6.080346 6.654203 6.904369 7.106538 6.837519 26 C 7.149947 7.708389 8.072487 8.387812 8.140934 27 C 8.357745 8.813179 9.044432 9.359525 9.204333 28 C 8.637955 8.997580 9.003288 9.224374 9.151845 29 C 7.787742 8.124271 7.982705 8.085917 8.023874 30 C 6.476324 6.912589 6.866793 6.944498 6.783817 31 C 10.004108 10.292013 10.214541 10.439697 10.435593 32 H 5.543189 6.153508 6.823895 6.425748 5.616624 33 H 5.552423 6.153732 6.026545 4.910425 3.901276 34 H 1.082990 2.110140 3.400537 3.842289 3.432819 35 H 3.304170 2.190038 1.088604 2.162486 3.331141 36 H 3.477917 4.391232 4.382632 3.706379 2.726425 37 H 5.538416 6.342268 7.176787 7.585740 7.139565 38 H 7.198771 7.828809 8.376216 8.758845 8.451027 39 H 9.218609 9.673321 9.976704 10.351766 10.198884 40 H 8.286500 8.537028 8.214933 8.232881 8.244964 41 H 5.931041 6.345238 6.149354 6.087602 5.924419 42 H 4.316316 5.255794 5.275129 4.260615 2.959127 43 H 4.669909 5.863935 6.283029 5.524493 4.197283 21 22 23 24 25 21 C 0.000000 22 C 1.477772 0.000000 23 C 3.889484 2.424046 0.000000 24 C 3.613694 2.216844 1.368211 0.000000 25 C 4.865842 3.587768 2.539613 1.475179 0.000000 26 C 6.099892 4.722677 3.020453 2.507113 1.401403 27 C 7.285048 5.974794 4.404221 3.778385 2.422097 28 C 7.450919 6.306173 5.207036 4.267318 2.792250 29 C 6.489401 5.518498 4.954933 3.765132 2.422281 30 C 5.127544 4.132199 3.773993 2.485951 1.400763 31 C 8.831820 7.726828 6.620795 5.705260 4.230204 32 H 6.297078 7.325456 9.052454 9.463532 10.892206 33 H 5.004092 6.456067 8.790964 8.600295 9.774279 34 H 2.958791 3.055380 4.258498 4.667396 6.011875 35 H 4.883345 5.288779 6.704558 6.305333 7.015202 36 H 1.085491 2.132612 4.487601 3.914235 4.948511 37 H 4.931568 3.482941 1.080130 2.212876 2.945216 38 H 6.296138 4.842121 2.719380 2.734914 2.162750 39 H 8.229978 6.869379 5.065443 4.654049 3.406257 40 H 6.951152 6.156224 5.898380 4.635109 3.406638 41 H 4.471152 3.734409 4.042204 2.677300 2.147373 42 H 2.751477 4.143363 6.476818 6.200637 7.347071 43 H 3.088153 4.117716 6.093645 6.140874 7.419508 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.407533 1.400228 0.000000 29 C 2.790700 2.428257 1.399046 0.000000 30 C 2.416105 2.790930 2.407663 1.386854 0.000000 31 C 3.721572 2.455500 1.437955 2.455417 3.722500 32 H 11.916071 13.235547 13.615582 12.741142 11.365957 33 H 11.055838 12.178247 12.160206 11.016450 9.767324 34 H 6.935192 8.214253 8.666924 7.960130 6.632117 35 H 8.128719 8.984751 8.865653 7.866542 6.877632 36 H 6.270058 7.334795 7.316201 6.229081 4.937749 37 H 2.909253 4.244126 5.282414 5.313312 4.315442 38 H 1.084489 2.132977 3.385626 3.875112 3.404179 39 H 2.148897 1.084053 2.156951 3.409021 3.874959 40 H 3.874894 3.409180 2.155731 1.084216 2.150271 41 H 3.394578 3.874260 3.393438 2.147258 1.083390 42 H 8.610173 9.725647 9.747498 8.660250 7.391395 43 H 8.516116 9.732847 9.982175 9.073946 7.757778 31 32 33 34 35 31 C 0.000000 32 H 15.028083 0.000000 33 H 13.450587 4.168933 0.000000 34 H 10.063106 5.526803 6.129729 0.000000 35 H 9.990749 7.852888 7.017445 4.185995 0.000000 36 H 8.635512 6.862513 4.857609 3.969662 5.131955 37 H 6.624553 9.747347 9.768433 4.952123 7.500271 38 H 4.586389 11.771502 11.269487 6.823299 8.493818 39 H 2.674249 14.049517 13.158183 8.994359 9.898332 40 H 2.674186 13.214949 11.198396 8.579355 8.035347 41 H 4.599812 10.737164 8.883457 6.238231 6.201490 42 H 11.056220 5.194329 2.568253 4.800222 6.249374 43 H 11.344697 4.809082 3.515120 4.755433 7.300359 36 37 38 39 40 36 H 0.000000 37 H 5.560431 0.000000 38 H 6.621216 2.243828 0.000000 39 H 8.334752 4.694725 2.459529 0.000000 40 H 6.550013 6.335972 4.959277 4.302107 0.000000 41 H 4.132716 4.790528 4.296589 4.958303 2.482283 42 H 2.485769 7.482814 8.841054 10.694231 8.926011 43 H 3.242996 6.970312 8.547366 10.602860 9.512223 41 42 43 41 H 0.000000 42 H 6.572851 0.000000 43 H 7.128643 1.780079 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277179 0.0637696 0.0618896 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3496529051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.002876 -0.002045 0.001387 Rot= 1.000000 0.000042 -0.000013 -0.000109 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 769 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1792 1300. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387496 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018192 0.000017130 -0.000000703 2 9 -0.000008858 -0.000000469 -0.000003607 3 9 -0.000005188 0.000002563 0.000000403 4 8 0.000002436 0.000020640 0.000018974 5 1 -0.000001734 -0.000008600 -0.000037234 6 7 -0.000035179 -0.000029615 0.000038216 7 7 0.000000175 0.000018609 -0.000002666 8 7 -0.000004316 -0.000006598 0.000016312 9 7 -0.000004015 -0.000007895 -0.000007214 10 7 0.000001555 -0.000015024 -0.000012960 11 6 0.000005171 -0.000004136 -0.000054592 12 6 0.000026846 0.000019521 0.000022224 13 6 -0.000003285 0.000006206 0.000009280 14 6 0.000014694 -0.000024646 -0.000014435 15 6 -0.000018968 0.000017049 0.000053523 16 6 0.000002298 -0.000018955 -0.000004852 17 6 0.000023013 0.000016569 0.000003440 18 6 0.000000735 0.000013227 -0.000004211 19 6 -0.000018620 -0.000055575 0.000019445 20 6 0.000024591 0.000043241 -0.000031615 21 6 -0.000006300 0.000012722 -0.000021261 22 6 -0.000010584 -0.000009184 -0.000002644 23 6 -0.000010630 0.000003079 0.000017955 24 6 0.000001990 -0.000003677 -0.000007696 25 6 0.000000320 -0.000005937 0.000002905 26 6 -0.000003944 0.000008601 0.000012748 27 6 0.000008235 -0.000009598 -0.000024073 28 6 -0.000002843 0.000000239 0.000006158 29 6 -0.000002789 -0.000019065 -0.000003701 30 6 0.000001894 0.000004008 0.000002824 31 6 0.000000720 0.000015292 0.000016787 32 1 -0.000001432 -0.000000402 -0.000005836 33 1 0.000002128 0.000006081 -0.000005584 34 1 -0.000003917 0.000000795 0.000003696 35 1 0.000002195 0.000007048 -0.000000360 36 1 0.000006510 -0.000001240 0.000002403 37 1 -0.000002513 -0.000006453 -0.000003041 38 1 -0.000002450 -0.000007229 -0.000004867 39 1 -0.000002270 -0.000003808 0.000003389 40 1 0.000000520 0.000001931 0.000002857 41 1 0.000000565 -0.000001133 -0.000000556 42 1 -0.000001099 0.000004475 -0.000001590 43 1 0.000006151 0.000000215 0.000001760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055575 RMS 0.000015162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040823 RMS 0.000008416 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.53D-08 DEPred=-2.33D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 7.32D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00015 0.00141 0.00294 0.00949 0.01180 Eigenvalues --- 0.01340 0.01454 0.01547 0.01720 0.01788 Eigenvalues --- 0.01803 0.01864 0.01875 0.02051 0.02076 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02340 0.02380 Eigenvalues --- 0.02402 0.02485 0.02517 0.02537 0.02603 Eigenvalues --- 0.02981 0.03293 0.04658 0.04724 0.05613 Eigenvalues --- 0.05826 0.05902 0.06440 0.06888 0.06931 Eigenvalues --- 0.08491 0.08950 0.09231 0.11013 0.12729 Eigenvalues --- 0.12869 0.15190 0.15816 0.15980 0.15994 Eigenvalues --- 0.16000 0.16004 0.16021 0.16059 0.16074 Eigenvalues --- 0.16504 0.17397 0.17928 0.20422 0.21173 Eigenvalues --- 0.22014 0.22415 0.22780 0.23031 0.23668 Eigenvalues --- 0.23818 0.24134 0.24250 0.24601 0.24818 Eigenvalues --- 0.24988 0.25126 0.26005 0.26520 0.27455 Eigenvalues --- 0.29650 0.30214 0.30628 0.31274 0.33203 Eigenvalues --- 0.33376 0.34397 0.34466 0.34883 0.34956 Eigenvalues --- 0.35074 0.35222 0.35286 0.35313 0.35403 Eigenvalues --- 0.35440 0.35540 0.35651 0.35851 0.35871 Eigenvalues --- 0.35971 0.36036 0.39823 0.40183 0.41906 Eigenvalues --- 0.42500 0.45495 0.45744 0.46402 0.46715 Eigenvalues --- 0.47057 0.47728 0.48404 0.49329 0.50386 Eigenvalues --- 0.51071 0.51752 0.52134 0.52751 0.54619 Eigenvalues --- 0.55420 0.56488 0.58460 0.59779 0.61464 Eigenvalues --- 0.64433 0.90838 1.30390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.78763815D-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: 2.65749 -1.24011 -0.41738 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00430997 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 -0.00002 0.00002 -0.00002 0.00000 3.29521 R2 3.23902 0.00001 -0.00004 0.00001 -0.00003 3.23899 R3 2.53570 0.00001 0.00002 0.00000 0.00002 2.53572 R4 2.54987 -0.00000 -0.00003 -0.00000 -0.00003 2.54984 R5 1.84794 0.00004 -0.00004 0.00004 -0.00000 1.84794 R6 2.60630 -0.00001 0.00004 -0.00001 0.00004 2.60633 R7 2.56117 -0.00002 0.00003 -0.00003 0.00000 2.56118 R8 2.49873 0.00001 0.00001 0.00000 0.00001 2.49874 R9 2.55184 0.00002 -0.00003 0.00001 -0.00002 2.55182 R10 2.49597 0.00001 -0.00002 0.00001 -0.00000 2.49597 R11 2.53400 -0.00001 -0.00002 0.00000 -0.00002 2.53398 R12 2.74942 -0.00001 -0.00000 0.00000 0.00000 2.74942 R13 2.45756 -0.00001 -0.00002 -0.00001 -0.00003 2.45754 R14 2.60376 0.00000 -0.00000 -0.00000 -0.00000 2.60376 R15 2.18839 -0.00002 0.00000 -0.00001 -0.00000 2.18838 R16 2.04156 0.00001 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00001 2.04161 R18 2.86578 -0.00001 -0.00002 -0.00001 -0.00003 2.86575 R19 2.05415 0.00000 0.00000 0.00000 0.00001 2.05415 R20 2.06605 0.00000 0.00001 0.00001 0.00002 2.06607 R21 2.94996 0.00001 -0.00014 0.00003 -0.00010 2.94986 R22 2.77728 0.00000 0.00001 0.00001 0.00001 2.77729 R23 2.79935 0.00001 -0.00000 0.00001 0.00001 2.79936 R24 2.78101 0.00002 0.00000 0.00003 0.00003 2.78104 R25 2.98117 -0.00002 0.00013 -0.00004 0.00009 2.98125 R26 2.54478 0.00000 -0.00002 0.00000 -0.00002 2.54477 R27 2.04655 0.00000 0.00001 0.00000 0.00001 2.04656 R28 2.74553 -0.00001 0.00001 -0.00001 0.00000 2.74553 R29 2.54407 -0.00002 0.00001 -0.00002 -0.00001 2.54407 R30 2.05716 0.00000 -0.00000 0.00000 -0.00000 2.05716 R31 2.51883 -0.00002 0.00002 -0.00002 0.00000 2.51884 R32 2.79258 0.00000 -0.00001 0.00001 -0.00000 2.79258 R33 2.05128 0.00000 0.00000 0.00000 0.00001 2.05129 R34 2.58554 -0.00001 0.00001 -0.00000 0.00001 2.58555 R35 2.04115 0.00000 -0.00001 0.00000 -0.00001 2.04114 R36 2.78768 -0.00000 0.00003 -0.00000 0.00003 2.78772 R37 2.64827 -0.00000 0.00001 -0.00000 0.00001 2.64828 R38 2.64706 0.00000 -0.00003 0.00000 -0.00003 2.64703 R39 2.61854 -0.00001 0.00001 -0.00001 0.00000 2.61854 R40 2.04939 0.00001 -0.00001 0.00001 -0.00001 2.04938 R41 2.64605 0.00001 -0.00002 0.00001 -0.00002 2.64603 R42 2.04856 0.00000 -0.00000 0.00001 0.00000 2.04857 R43 2.64381 -0.00000 -0.00003 -0.00000 -0.00003 2.64378 R44 2.71734 0.00000 0.00002 0.00000 0.00003 2.71737 R45 2.62078 -0.00000 0.00004 -0.00001 0.00003 2.62081 R46 2.04887 0.00000 -0.00001 0.00001 -0.00000 2.04887 R47 2.04731 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.55365 0.00001 -0.00004 0.00001 -0.00003 1.55362 A2 1.87034 0.00001 0.00002 0.00000 0.00002 1.87036 A3 1.79468 0.00004 -0.00009 0.00004 -0.00005 1.79463 A4 1.79494 0.00002 -0.00006 0.00003 -0.00002 1.79492 A5 1.91223 -0.00001 0.00003 -0.00002 0.00001 1.91223 A6 2.09729 0.00001 -0.00001 0.00004 0.00003 2.09732 A7 2.27365 -0.00000 -0.00002 -0.00002 -0.00004 2.27361 A8 1.94941 0.00001 0.00004 0.00000 0.00005 1.94945 A9 1.99867 -0.00003 0.00008 -0.00004 0.00004 1.99871 A10 2.15956 0.00002 -0.00007 0.00002 -0.00005 2.15951 A11 2.12495 0.00002 -0.00001 0.00002 0.00001 2.12497 A12 1.92424 -0.00002 0.00003 -0.00001 0.00002 1.92426 A13 2.21702 0.00000 -0.00002 -0.00002 -0.00003 2.21699 A14 2.14192 0.00002 -0.00002 0.00003 0.00001 2.14193 A15 1.92404 -0.00002 -0.00000 -0.00002 -0.00002 1.92402 A16 1.88831 0.00001 -0.00001 -0.00001 -0.00002 1.88829 A17 1.90410 0.00000 -0.00003 0.00001 -0.00001 1.90409 A18 1.96323 0.00001 -0.00001 0.00000 -0.00001 1.96322 A19 1.87318 0.00000 0.00005 0.00000 0.00005 1.87324 A20 1.91041 -0.00000 0.00000 0.00000 0.00000 1.91041 A21 1.97952 -0.00001 -0.00004 -0.00001 -0.00005 1.97947 A22 2.00553 -0.00001 0.00003 -0.00000 0.00002 2.00555 A23 2.00188 0.00000 -0.00004 0.00004 -0.00001 2.00187 A24 2.11733 0.00001 -0.00003 0.00003 -0.00000 2.11733 A25 2.10877 0.00001 0.00006 -0.00003 0.00003 2.10880 A26 2.03194 -0.00001 0.00016 -0.00004 0.00011 2.03206 A27 2.14740 0.00000 0.00005 -0.00000 0.00005 2.14745 A28 1.94770 0.00000 0.00001 -0.00000 0.00001 1.94771 A29 2.07686 -0.00000 -0.00009 -0.00003 -0.00012 2.07674 A30 2.10601 0.00000 -0.00013 0.00007 -0.00006 2.10595 A31 2.10005 -0.00001 -0.00002 -0.00000 -0.00002 2.10002 A32 2.08548 0.00000 -0.00003 0.00001 -0.00002 2.08546 A33 2.09756 0.00000 0.00005 -0.00001 0.00005 2.09760 A34 2.10962 -0.00000 -0.00002 -0.00000 -0.00002 2.10959 A35 2.07428 -0.00000 0.00003 -0.00001 0.00002 2.07430 A36 2.08175 0.00000 -0.00001 0.00001 -0.00000 2.08175 A37 2.01818 -0.00001 0.00005 -0.00003 0.00001 2.01819 A38 2.06499 0.00001 0.00000 0.00002 0.00002 2.06501 A39 2.18068 0.00000 -0.00006 0.00000 -0.00005 2.18063 A40 2.15236 0.00004 -0.00008 0.00007 -0.00001 2.15234 A41 2.06035 0.00002 -0.00002 0.00004 0.00002 2.06037 A42 2.12868 0.00001 -0.00000 0.00001 0.00001 2.12869 A43 2.08576 -0.00003 0.00001 -0.00005 -0.00004 2.08572 A44 2.18399 -0.00001 0.00003 -0.00002 0.00001 2.18400 A45 2.03204 0.00000 0.00005 -0.00000 0.00005 2.03209 A46 2.12877 -0.00001 -0.00015 -0.00003 -0.00018 2.12859 A47 1.93478 0.00001 -0.00007 0.00003 -0.00004 1.93474 A48 1.94943 0.00000 0.00009 0.00001 0.00010 1.94953 A49 1.99291 -0.00001 0.00000 -0.00000 0.00000 1.99291 A50 2.19243 0.00000 -0.00000 -0.00000 -0.00000 2.19242 A51 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A52 1.93211 -0.00001 0.00008 -0.00002 0.00007 1.93217 A53 2.10044 0.00000 -0.00017 -0.00000 -0.00017 2.10027 A54 2.25063 0.00001 0.00009 0.00002 0.00011 2.25074 A55 1.99665 0.00000 -0.00008 0.00000 -0.00008 1.99657 A56 2.07857 -0.00000 -0.00004 -0.00001 -0.00005 2.07852 A57 2.20795 0.00000 0.00012 0.00001 0.00013 2.20808 A58 2.11638 0.00000 0.00008 0.00001 0.00009 2.11646 A59 2.08750 -0.00000 -0.00000 -0.00001 -0.00001 2.08749 A60 2.07930 0.00000 -0.00008 0.00000 -0.00008 2.07923 A61 2.10652 -0.00000 0.00004 -0.00000 0.00004 2.10656 A62 2.10111 -0.00000 0.00008 -0.00001 0.00007 2.10118 A63 2.07553 0.00000 -0.00011 0.00001 -0.00011 2.07542 A64 2.08704 0.00000 0.00002 0.00001 0.00002 2.08707 A65 2.10224 0.00000 -0.00001 0.00001 -0.00001 2.10223 A66 2.09390 -0.00000 -0.00001 -0.00001 -0.00002 2.09389 A67 2.10015 -0.00001 -0.00004 -0.00001 -0.00005 2.10010 A68 2.09086 0.00001 0.00001 0.00001 0.00002 2.09088 A69 2.09218 -0.00000 0.00003 0.00000 0.00003 2.09221 A70 2.08723 0.00000 0.00001 0.00001 0.00002 2.08725 A71 2.09343 -0.00000 -0.00000 -0.00001 -0.00001 2.09341 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00001 2.10252 A73 2.10611 -0.00000 0.00005 -0.00001 0.00004 2.10615 A74 2.07840 0.00000 -0.00003 -0.00000 -0.00003 2.07837 A75 2.09867 0.00000 -0.00002 0.00001 -0.00002 2.09866 A76 3.14184 -0.00001 0.00012 -0.00004 0.00008 3.14192 A77 3.14159 -0.00000 0.00003 -0.00004 -0.00001 3.14158 D1 0.00855 0.00000 -0.00027 0.00020 -0.00006 0.00849 D2 3.13759 0.00000 -0.00006 0.00009 0.00003 3.13762 D3 -0.00936 -0.00000 0.00041 -0.00021 0.00020 -0.00916 D4 3.12984 -0.00000 0.00087 -0.00008 0.00079 3.13062 D5 -0.89769 -0.00000 0.00010 -0.00020 -0.00011 -0.89779 D6 1.64436 0.00000 0.00002 -0.00017 -0.00015 1.64421 D7 2.86399 -0.00001 0.00011 -0.00019 -0.00008 2.86391 D8 -0.00680 0.00001 -0.00006 0.00001 -0.00005 -0.00685 D9 3.13456 0.00000 -0.00003 0.00004 0.00000 3.13456 D10 0.00557 -0.00000 0.00008 -0.00007 0.00001 0.00558 D11 -3.13148 0.00000 0.00006 0.00004 0.00010 -3.13138 D12 -0.00131 -0.00000 0.00004 -0.00009 -0.00005 -0.00136 D13 3.13382 -0.00000 0.00002 -0.00007 -0.00005 3.13376 D14 0.00512 -0.00000 0.00002 0.00005 0.00006 0.00519 D15 -3.13624 0.00000 -0.00001 0.00003 0.00001 -3.13623 D16 -0.00286 0.00000 -0.00008 0.00011 0.00003 -0.00284 D17 3.13442 -0.00000 -0.00006 0.00000 -0.00006 3.13436 D18 -3.13713 0.00001 -0.00006 0.00008 0.00003 -3.13710 D19 0.00015 0.00000 -0.00003 -0.00002 -0.00006 0.00010 D20 -0.82855 0.00001 -0.00025 0.00033 0.00008 -0.82847 D21 -2.98197 0.00001 -0.00023 0.00034 0.00011 -2.98186 D22 1.22423 0.00000 -0.00022 0.00034 0.00012 1.22435 D23 2.30506 0.00000 -0.00028 0.00036 0.00008 2.30514 D24 0.15164 0.00000 -0.00026 0.00037 0.00011 0.15175 D25 -1.92535 0.00000 -0.00024 0.00036 0.00012 -1.92523 D26 -0.00517 -0.00000 0.00004 -0.00014 -0.00010 -0.00527 D27 -3.13496 -0.00000 -0.00015 -0.00004 -0.00018 -3.13514 D28 -0.00236 -0.00000 0.00029 -0.00003 0.00026 -0.00209 D29 -3.13771 -0.00000 -0.00003 0.00002 -0.00001 -3.13772 D30 1.20856 -0.00000 0.00003 -0.00002 0.00000 1.20857 D31 -1.29073 -0.00000 0.00009 -0.00004 0.00004 -1.29068 D32 -2.59514 0.00000 -0.00003 -0.00001 -0.00004 -2.59518 D33 -2.96546 -0.00001 0.00001 -0.00004 -0.00004 -2.96550 D34 0.81844 -0.00000 0.00007 -0.00006 0.00000 0.81844 D35 -0.48598 -0.00000 -0.00005 -0.00003 -0.00008 -0.48606 D36 -0.86322 -0.00000 0.00003 -0.00003 -0.00000 -0.86322 D37 2.92067 -0.00000 0.00009 -0.00005 0.00004 2.92071 D38 1.61626 0.00000 -0.00003 -0.00002 -0.00005 1.61621 D39 -0.04029 0.00000 0.00016 0.00004 0.00021 -0.04009 D40 -2.56102 0.00001 -0.00023 0.00013 -0.00010 -2.56112 D41 2.45019 0.00000 0.00008 0.00006 0.00014 2.45033 D42 -0.07054 0.00001 -0.00032 0.00015 -0.00017 -0.07071 D43 0.07464 0.00000 -0.00032 0.00000 -0.00032 0.07433 D44 2.66998 0.00000 0.00006 -0.00002 0.00005 2.67003 D45 -2.39699 0.00000 -0.00026 0.00001 -0.00025 -2.39725 D46 0.19835 0.00000 0.00012 -0.00001 0.00011 0.19846 D47 -2.86957 0.00000 -0.00048 0.00007 -0.00042 -2.86999 D48 0.28680 0.00000 -0.00044 0.00011 -0.00032 0.28647 D49 -0.28011 -0.00000 -0.00012 -0.00001 -0.00013 -0.28024 D50 2.87627 -0.00000 -0.00008 0.00004 -0.00004 2.87622 D51 2.30008 0.00000 -0.00052 0.00008 -0.00043 2.29964 D52 -0.82673 0.00000 -0.00047 0.00013 -0.00034 -0.82708 D53 0.06066 -0.00000 0.00050 -0.00003 0.00047 0.06113 D54 3.06614 -0.00001 0.00049 -0.00007 0.00042 3.06655 D55 -2.48618 0.00000 0.00008 0.00006 0.00015 -2.48604 D56 0.51929 0.00000 0.00006 0.00003 0.00009 0.51939 D57 1.22745 0.00000 0.00047 0.00000 0.00047 1.22792 D58 -2.05025 -0.00000 0.00045 -0.00003 0.00042 -2.04984 D59 -0.20688 -0.00000 0.00021 -0.00004 0.00017 -0.20671 D60 -2.55878 -0.00000 0.00032 -0.00005 0.00027 -2.55851 D61 2.32152 0.00000 -0.00017 0.00004 -0.00014 2.32138 D62 -0.03038 0.00000 -0.00006 0.00003 -0.00003 -0.03042 D63 3.13377 -0.00000 0.00009 0.00002 0.00011 3.13388 D64 -0.21024 -0.00000 0.00009 -0.00001 0.00008 -0.21016 D65 -0.02271 -0.00000 0.00004 -0.00003 0.00002 -0.02269 D66 2.91647 -0.00000 0.00004 -0.00006 -0.00001 2.91646 D67 -2.83410 -0.00000 0.00004 -0.00004 -0.00000 -2.83411 D68 0.50702 0.00000 0.00009 -0.00001 0.00008 0.50710 D69 0.50578 0.00000 0.00005 -0.00001 0.00003 0.50582 D70 -2.43628 0.00000 0.00010 0.00001 0.00012 -2.43617 D71 -0.27005 0.00000 -0.00012 0.00005 -0.00007 -0.27012 D72 2.65703 0.00000 -0.00017 0.00002 -0.00015 2.65688 D73 2.74817 -0.00000 0.00004 -0.00009 -0.00005 2.74813 D74 -0.25179 -0.00000 0.00007 -0.00006 0.00001 -0.25178 D75 -0.11617 0.00000 0.00116 0.00031 0.00147 -0.11471 D76 3.01218 0.00000 0.00138 0.00019 0.00157 3.01374 D77 1.20367 0.00000 0.00098 0.00031 0.00129 1.20496 D78 -1.95117 0.00000 0.00119 0.00019 0.00138 -1.94978 D79 -2.73340 0.00000 0.00081 0.00032 0.00113 -2.73227 D80 0.39495 0.00000 0.00102 0.00021 0.00123 0.39618 D81 0.00875 0.00000 -0.00049 0.00018 -0.00031 0.00844 D82 -3.13963 0.00000 -0.00014 0.00013 -0.00001 -3.13964 D83 -3.13019 -0.00000 -0.00100 0.00004 -0.00095 -3.13114 D84 0.00462 0.00000 -0.00065 -0.00001 -0.00065 0.00397 D85 -3.04146 -0.00000 -0.00762 -0.00001 -0.00763 -3.04910 D86 0.10130 -0.00000 -0.00753 -0.00001 -0.00755 0.09376 D87 0.10720 -0.00000 -0.00799 0.00004 -0.00794 0.09926 D88 -3.03322 -0.00000 -0.00790 0.00004 -0.00786 -3.04108 D89 -3.13447 -0.00000 -0.00034 -0.00001 -0.00035 -3.13482 D90 0.01410 -0.00000 -0.00090 -0.00001 -0.00091 0.01319 D91 0.00596 -0.00000 -0.00043 -0.00001 -0.00044 0.00552 D92 -3.12866 -0.00000 -0.00099 -0.00001 -0.00100 -3.12966 D93 3.13579 0.00000 0.00026 0.00001 0.00027 3.13606 D94 -0.00458 0.00000 0.00022 0.00001 0.00022 -0.00435 D95 -0.00466 0.00000 0.00035 0.00001 0.00036 -0.00430 D96 3.13817 0.00000 0.00031 -0.00000 0.00031 3.13847 D97 -0.00305 0.00000 0.00023 0.00000 0.00023 -0.00282 D98 -3.14126 0.00000 -0.00006 0.00001 -0.00006 -3.14132 D99 3.13167 0.00000 0.00078 0.00000 0.00078 3.13245 D100 -0.00654 0.00000 0.00049 0.00000 0.00050 -0.00605 D101 -0.00122 0.00000 0.00006 0.00000 0.00007 -0.00115 D102 -3.14093 0.00000 -0.00009 0.00001 -0.00008 -3.14100 D103 3.13701 0.00000 0.00035 0.00000 0.00035 3.13736 D104 -0.00270 0.00000 0.00020 0.00001 0.00021 -0.00249 D105 0.00249 -0.00000 -0.00014 -0.00001 -0.00015 0.00234 D106 -3.14034 -0.00000 -0.00011 -0.00000 -0.00012 -3.14046 D107 -3.14099 -0.00000 0.00001 -0.00001 -0.00001 -3.14099 D108 -0.00064 -0.00000 0.00004 -0.00001 0.00003 -0.00061 D109 0.00048 -0.00000 -0.00006 0.00000 -0.00006 0.00042 D110 3.14083 0.00000 -0.00002 0.00001 -0.00001 3.14082 D111 -3.13986 -0.00000 -0.00010 -0.00000 -0.00010 -3.13996 D112 0.00049 0.00000 -0.00005 0.00000 -0.00005 0.00044 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.024978 0.000006 NO RMS Displacement 0.004310 0.000004 NO Predicted change in Energy=-4.766329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.640759 5.302716 7.295058 2 9 0 -1.110280 7.925018 3.838594 3 9 0 3.892113 9.619984 3.887517 4 8 0 3.113050 5.624055 4.903743 5 1 0 3.255326 5.386987 3.965754 6 7 0 5.256782 7.457275 0.951358 7 7 0 4.348740 6.052809 2.458026 8 7 0 4.951155 7.087240 3.082948 9 7 0 2.053846 7.542450 8.479511 10 7 0 -0.388946 9.412241 15.447972 11 6 0 4.555228 6.320677 1.181255 12 6 0 5.484022 7.913762 2.171357 13 6 0 4.939301 7.171133 4.535409 14 6 0 3.539061 6.926047 5.063617 15 6 0 2.419828 8.005535 4.926734 16 6 0 1.063906 7.510820 4.593345 17 6 0 0.118839 8.362636 4.152124 18 6 0 0.348643 9.793592 4.254094 19 6 0 1.636675 10.181784 4.202098 20 6 0 2.660884 9.344650 4.365975 21 6 0 3.074600 7.577141 6.296628 22 6 0 2.294078 6.917965 7.364371 23 6 0 1.004057 5.524407 8.870894 24 6 0 1.322009 6.765576 9.350916 25 6 0 0.952956 7.318387 10.667883 26 6 0 0.305773 6.532635 11.631050 27 6 0 -0.042694 7.066239 12.861468 28 6 0 0.258713 8.403886 13.145142 29 6 0 0.908745 9.198442 12.194656 30 6 0 1.251473 8.654096 10.965983 31 6 0 -0.100110 8.962246 14.420773 32 1 0 4.186819 5.674277 0.397928 33 1 0 6.012442 8.816962 2.440063 34 1 0 0.833591 6.460240 4.720288 35 1 0 -0.482898 10.430237 4.551209 36 1 0 3.702158 8.370772 6.689845 37 1 0 0.437491 4.737110 9.346117 38 1 0 0.074855 5.493047 11.426008 39 1 0 -0.543001 6.454690 13.603677 40 1 0 1.140081 10.233167 12.421264 41 1 0 1.754423 9.259989 10.221898 42 1 0 5.327222 8.145215 4.822245 43 1 0 5.583284 6.387862 4.944201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137297 0.000000 3 F 5.942956 5.281973 0.000000 4 O 2.826533 4.926000 4.196081 0.000000 5 H 3.701107 5.051364 4.281340 0.977888 0.000000 6 N 7.613165 7.006738 3.893670 4.855680 4.168753 7 N 5.593986 5.933973 3.869972 2.773498 1.977908 8 N 5.646691 6.165538 2.860715 2.972345 2.558523 9 N 2.567095 5.629934 5.364865 4.193837 5.144275 10 N 9.352962 11.726458 12.329426 11.738616 12.701366 11 C 6.849013 6.460135 4.318449 4.052417 3.211692 12 C 6.916686 6.801810 2.896649 4.281378 3.817268 13 C 4.689033 6.136067 2.741028 2.421634 2.518622 14 C 3.349341 4.910702 2.960599 1.379213 1.911678 15 C 3.677110 3.694888 2.419512 2.480429 2.911757 16 C 3.536628 2.338438 3.597988 2.802716 3.115582 17 C 4.642993 1.341843 3.986043 4.126748 4.327443 18 C 5.575391 2.406796 3.566609 5.044702 5.286786 19 C 5.776826 3.573638 2.345546 4.841991 5.066159 20 C 5.094842 4.063885 1.349317 3.786353 4.022018 21 C 2.868060 4.865816 3.262721 2.399197 3.203498 22 C 1.743749 5.003490 4.684350 2.898208 3.849479 23 C 1.714000 5.963002 7.067437 4.494004 5.398842 24 C 2.543248 6.135636 6.678458 4.928310 5.885421 25 C 3.988978 7.159898 7.740113 6.384518 7.345048 26 C 4.700608 8.041536 9.075013 7.345950 8.292715 27 C 6.076919 9.126308 10.126011 8.681244 9.634860 28 C 6.763932 9.418879 10.019187 9.153980 10.116448 29 C 6.302268 8.690331 8.836670 8.413835 9.367414 30 C 4.985878 7.543812 7.616468 7.028326 7.980766 31 C 8.197475 10.680768 11.283614 10.584979 11.547677 32 H 7.361446 6.705466 5.275669 4.632264 3.698594 33 H 7.418391 7.313318 2.689937 4.966976 4.657698 34 H 2.936123 2.588743 4.475717 2.434911 2.754267 35 H 6.191130 2.679095 4.498636 6.012861 6.304874 36 H 3.745479 5.611407 3.074029 3.328913 4.064886 37 H 2.444301 6.549134 8.097727 5.261176 6.108259 38 H 4.421881 8.055302 9.403825 7.196370 8.110612 39 H 6.774550 9.891437 11.139707 9.473411 10.414261 40 H 7.130078 9.168091 8.987464 9.036019 9.972730 41 H 4.923345 7.122868 6.695050 6.583970 7.509473 42 H 5.271112 6.515941 2.260132 3.356404 3.554455 43 H 4.716734 6.956221 3.797795 2.585942 2.716340 6 7 8 9 10 6 N 0.000000 7 N 2.251025 0.000000 8 N 2.184951 1.350362 0.000000 9 N 8.181634 6.613913 6.142027 0.000000 10 N 15.679540 14.229201 13.668069 7.617270 0.000000 11 C 1.355317 1.320809 2.088257 7.811158 15.412393 12 C 1.322277 2.198679 1.340926 7.190047 14.594715 13 C 3.609445 2.432063 1.454930 4.900986 12.348960 14 C 4.488145 2.864826 2.437835 3.775466 11.377400 15 C 4.914520 3.691661 3.263499 3.601473 10.980186 16 C 5.554020 4.180373 4.191827 4.010395 11.115265 17 C 6.120706 5.108555 5.110875 4.810741 11.355866 18 C 6.360524 5.763687 5.466171 5.082273 11.224632 19 C 5.576329 5.238848 4.670597 5.043448 11.452730 20 C 4.686201 4.162372 3.462282 4.531842 11.494203 21 C 5.774790 4.322254 3.753558 2.410004 9.955443 22 C 7.084858 5.389096 5.041755 1.300472 8.874944 23 C 9.194602 7.251965 7.177907 2.308189 7.766188 24 C 9.301261 7.561816 7.249936 1.377848 6.863403 25 C 10.627938 8.974118 8.577310 2.459906 5.388338 26 C 11.807763 10.035945 9.744599 3.742685 4.831528 27 C 13.041782 11.337695 10.979909 4.880963 3.509077 28 C 13.212310 11.682051 11.180353 5.072740 2.596011 29 C 12.179854 10.794931 10.189282 4.225621 3.509099 30 C 10.852078 9.420461 8.847876 2.839384 4.832597 31 C 14.573482 13.090623 12.552975 6.477187 1.158042 32 H 2.151786 2.100835 3.128899 8.564556 16.168297 33 H 2.153141 3.226262 2.128748 7.332789 14.509922 34 H 5.896060 4.200012 4.475303 4.097799 11.193396 35 H 7.398740 6.847483 6.546781 5.495993 10.944615 36 H 6.015112 4.868194 4.027052 2.570204 9.722478 37 H 10.054693 8.029616 8.069916 3.351647 7.731267 38 H 11.850269 9.950082 9.794203 4.098574 5.634837 39 H 13.954349 12.178513 11.885773 5.846702 3.488878 40 H 12.498462 11.271069 10.565286 4.859253 3.488955 41 H 10.072697 8.791712 8.118161 2.464855 5.650580 42 H 3.932174 3.305317 2.070239 4.945090 12.132024 43 H 4.146450 2.795966 2.086380 5.127223 12.455666 11 12 13 14 15 11 C 0.000000 12 C 2.093055 0.000000 13 C 3.481543 2.537117 0.000000 14 C 4.058548 3.622654 1.516490 0.000000 15 C 4.628963 4.121869 2.682742 1.560997 0.000000 16 C 5.024752 5.056264 3.890685 2.586409 1.481356 17 C 5.716399 5.736734 4.980306 3.820017 2.453996 18 C 6.260897 5.851809 5.294390 4.365422 2.817694 19 C 5.705401 4.906110 4.481346 3.867960 2.423735 20 C 4.782823 3.851480 3.153422 2.665997 1.471662 21 C 5.471563 4.789205 2.596891 1.469681 1.577610 22 C 6.610635 6.175334 3.881279 2.616012 2.672208 23 C 8.507375 8.406123 6.082293 4.783953 4.869990 24 C 8.797443 8.377753 6.036421 4.829286 4.723991 25 C 10.196465 9.647589 7.315727 6.184631 5.965289 26 C 11.282776 10.872330 8.498552 7.330764 7.182375 27 C 12.574742 12.064052 9.703326 8.582255 8.360998 28 C 12.881553 12.164211 9.876998 8.846227 8.507134 29 C 11.952965 11.092794 8.889287 7.933099 7.518583 30 C 10.587755 9.788156 7.559863 6.561793 6.185322 31 C 14.280578 13.502964 11.239403 10.244318 9.869253 32 H 1.080351 3.137368 4.463805 4.873928 5.391392 33 H 3.152699 1.080371 2.872431 4.071389 4.443965 34 H 5.137589 5.498752 4.170899 2.766662 2.224118 35 H 7.323100 6.899310 6.326315 5.358924 3.800792 36 H 5.939292 4.878589 2.758850 2.181386 2.210504 37 H 9.280540 9.329296 7.023793 5.722848 5.843219 38 H 11.212212 10.989428 8.599952 7.384730 7.352011 39 H 13.428570 13.005839 10.620848 9.477238 9.299076 40 H 12.381786 11.371458 9.273448 8.415884 7.922630 41 H 9.910464 8.974043 6.844190 5.936336 5.482261 42 H 4.145084 2.665589 1.087011 2.177648 2.912622 43 H 3.901433 3.166526 1.093315 2.117251 3.553114 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416141 1.452873 0.000000 19 C 2.759563 2.369731 1.346262 0.000000 20 C 2.442328 2.733510 2.358076 1.332912 0.000000 21 C 2.635993 3.735294 4.063919 3.638523 2.650032 22 C 3.089238 4.139718 4.661305 4.591804 3.874755 23 C 4.716657 5.577270 6.322211 6.624879 6.134626 24 C 4.822498 5.570067 6.007821 6.187068 5.770082 25 C 6.078598 6.651415 6.901342 7.104427 6.836432 26 C 7.145692 7.701830 8.065678 8.383133 8.138507 27 C 8.353686 8.806781 9.037614 9.354762 9.201841 28 C 8.635921 8.994200 8.999450 9.221590 9.150368 29 C 7.787945 8.124336 7.982508 8.085655 8.023691 30 C 6.477096 6.913499 6.867532 6.944951 6.784055 31 C 10.001996 10.288470 10.210479 10.436715 10.433997 32 H 5.543194 6.153839 6.824248 6.425930 5.616539 33 H 5.552534 6.154033 6.026868 4.910687 3.901350 34 H 1.082995 2.110164 3.400550 3.842311 3.432835 35 H 3.304145 2.190052 1.088603 2.162452 3.331093 36 H 3.477816 4.390930 4.382164 3.706059 2.726364 37 H 5.538475 6.342203 7.176670 7.585740 7.139658 38 H 7.192700 7.819582 8.366959 8.752623 8.447867 39 H 9.213233 9.664892 9.967848 10.345622 10.195680 40 H 8.288142 8.539349 8.217193 8.234314 8.245604 41 H 5.934393 6.350003 6.154318 6.091105 5.926270 42 H 4.316331 5.255815 5.275054 4.260556 2.959086 43 H 4.670001 5.864067 6.283049 5.524517 4.197304 21 22 23 24 25 21 C 0.000000 22 C 1.477770 0.000000 23 C 3.889436 2.423999 0.000000 24 C 3.613708 2.216867 1.368216 0.000000 25 C 4.865819 3.587775 2.539713 1.475196 0.000000 26 C 6.100284 4.722963 3.020362 2.507192 1.401408 27 C 7.285305 5.974994 4.404272 3.778464 2.422130 28 C 7.450830 6.306185 5.207315 4.267413 2.792328 29 C 6.488936 5.518276 4.955302 3.765168 2.422313 30 C 5.127036 4.131922 3.774330 2.485946 1.400748 31 C 8.831707 7.726838 6.621108 5.705369 4.230296 32 H 6.297029 7.325337 9.052270 9.463300 10.891875 33 H 5.004115 6.456101 8.790929 8.600479 9.774515 34 H 2.958789 3.055112 4.258213 4.666315 6.010370 35 H 4.882872 5.287867 6.703573 6.302747 7.011348 36 H 1.085495 2.132680 4.487596 3.914468 4.948778 37 H 4.931481 3.482866 1.080124 2.212932 2.945464 38 H 6.297020 4.842751 2.719009 2.735093 2.162795 39 H 8.230426 6.869685 5.065377 4.654127 3.406281 40 H 6.950396 6.155845 5.898817 4.635119 3.406656 41 H 4.470190 3.733867 4.042628 2.677255 2.147341 42 H 2.751513 4.143491 6.476879 6.201129 7.347743 43 H 3.088193 4.117902 6.093751 6.141682 7.420670 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.407544 1.400220 0.000000 29 C 2.790655 2.428202 1.399030 0.000000 30 C 2.416043 2.790882 2.407678 1.386872 0.000000 31 C 3.721600 2.455518 1.437969 2.455438 3.722541 32 H 11.915634 13.235035 13.615147 12.740812 11.365710 33 H 11.057055 12.179301 12.160376 11.015686 9.766507 34 H 6.931267 8.210598 8.665241 7.960501 6.632973 35 H 8.120188 8.976116 8.860687 7.866148 6.878375 36 H 6.271338 7.335846 7.316369 6.228253 4.936748 37 H 2.908982 4.244185 5.282972 5.314107 4.316168 38 H 1.084485 2.132908 3.385588 3.875067 3.404157 39 H 2.148895 1.084055 2.156934 3.408971 3.874914 40 H 3.874848 3.409130 2.155708 1.084215 2.150283 41 H 3.394519 3.874209 3.393437 2.147261 1.083387 42 H 8.612502 9.727759 9.748195 8.659369 7.390278 43 H 8.519802 9.736269 9.983528 9.073024 7.756433 31 32 33 34 35 31 C 0.000000 32 H 15.027598 0.000000 33 H 13.450718 4.168895 0.000000 34 H 10.061374 5.526723 6.129768 0.000000 35 H 9.985481 7.853353 7.017766 4.186001 0.000000 36 H 8.635643 6.862522 4.857690 3.969630 5.131263 37 H 6.625173 9.747093 9.768257 4.952208 7.499997 38 H 4.586346 11.771136 11.271671 6.817465 8.482323 39 H 2.674254 14.048916 13.159804 8.989418 9.887152 40 H 2.674201 13.214639 11.196871 8.581022 8.038076 41 H 4.599836 10.737052 8.881664 6.241333 6.207399 42 H 11.056908 5.194289 2.568182 4.800235 6.249183 43 H 11.346093 4.809150 3.515026 4.755519 7.300261 36 37 38 39 40 36 H 0.000000 37 H 5.560335 0.000000 38 H 6.623433 2.242519 0.000000 39 H 8.336295 4.694493 2.459419 0.000000 40 H 6.548428 6.336939 4.959231 4.302064 0.000000 41 H 4.130348 4.791423 4.296590 4.958255 2.482277 42 H 2.485889 7.482651 8.844832 10.697240 8.923944 43 H 3.243122 6.970010 8.553205 10.607656 9.509726 41 42 43 41 H 0.000000 42 H 6.569922 0.000000 43 H 7.124842 1.780092 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277643 0.0637758 0.0618989 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3994538516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.006915 -0.004839 0.003283 Rot= 1.000000 0.000099 -0.000030 -0.000260 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3213 3089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3185 1147. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387502 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023598 0.000022806 0.000001897 2 9 -0.000002626 0.000005995 -0.000004673 3 9 0.000005620 0.000002020 -0.000002170 4 8 -0.000002619 0.000023526 0.000023852 5 1 -0.000000469 -0.000005748 -0.000036971 6 7 -0.000044752 -0.000034732 0.000058977 7 7 -0.000006460 0.000021233 -0.000013479 8 7 0.000005167 0.000001130 0.000027086 9 7 0.000003840 -0.000004249 -0.000009931 10 7 -0.000000530 -0.000015885 -0.000006427 11 6 0.000009908 -0.000017642 -0.000075366 12 6 0.000030643 0.000036418 0.000011273 13 6 0.000009444 0.000009901 0.000008070 14 6 0.000008337 -0.000043486 -0.000007644 15 6 -0.000014448 0.000031326 0.000062400 16 6 0.000013568 -0.000023632 -0.000004048 17 6 0.000009328 0.000008341 0.000001873 18 6 0.000001165 0.000024382 -0.000000436 19 6 -0.000016737 -0.000066010 0.000022140 20 6 0.000011474 0.000037381 -0.000034316 21 6 -0.000007639 0.000017560 -0.000040314 22 6 -0.000011430 -0.000004974 -0.000005728 23 6 -0.000021324 -0.000006067 0.000024026 24 6 0.000000606 -0.000009658 -0.000008274 25 6 -0.000002480 -0.000016161 0.000001466 26 6 -0.000010065 0.000002165 0.000023847 27 6 0.000006857 -0.000025053 -0.000032285 28 6 -0.000005075 0.000006929 0.000017360 29 6 0.000003356 -0.000017629 -0.000016853 30 6 0.000004770 0.000028457 0.000013471 31 6 0.000006318 0.000014688 -0.000002098 32 1 -0.000002581 -0.000002549 -0.000002547 33 1 0.000003499 0.000002566 -0.000003485 34 1 -0.000004141 0.000002922 0.000005788 35 1 -0.000002023 0.000004740 -0.000003734 36 1 0.000006359 -0.000006236 0.000004326 37 1 -0.000002961 -0.000006592 -0.000003396 38 1 -0.000002023 -0.000004358 -0.000003477 39 1 -0.000002503 -0.000004909 0.000002988 40 1 0.000000841 0.000003709 0.000002193 41 1 -0.000001294 -0.000001854 0.000003003 42 1 -0.000000170 0.000003836 -0.000001527 43 1 -0.000000348 0.000005391 0.000003146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075366 RMS 0.000018936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057822 RMS 0.000010363 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.06D-08 DEPred=-4.77D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.61D-02 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00015 0.00144 0.00268 0.00928 0.01153 Eigenvalues --- 0.01334 0.01456 0.01546 0.01709 0.01788 Eigenvalues --- 0.01801 0.01864 0.01875 0.02047 0.02075 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02342 0.02380 Eigenvalues --- 0.02413 0.02483 0.02518 0.02544 0.02588 Eigenvalues --- 0.02997 0.03263 0.04728 0.04741 0.05642 Eigenvalues --- 0.05835 0.05865 0.06458 0.06888 0.06953 Eigenvalues --- 0.08527 0.09041 0.09276 0.10858 0.12365 Eigenvalues --- 0.12898 0.15139 0.15830 0.15897 0.15981 Eigenvalues --- 0.15995 0.16000 0.16006 0.16072 0.16098 Eigenvalues --- 0.16540 0.17302 0.17811 0.20441 0.21156 Eigenvalues --- 0.22002 0.22428 0.22774 0.22911 0.23679 Eigenvalues --- 0.23810 0.24079 0.24267 0.24602 0.24888 Eigenvalues --- 0.25005 0.25144 0.26009 0.26679 0.27554 Eigenvalues --- 0.29771 0.30163 0.30676 0.31353 0.33225 Eigenvalues --- 0.33353 0.34399 0.34465 0.34924 0.34962 Eigenvalues --- 0.35091 0.35230 0.35279 0.35335 0.35395 Eigenvalues --- 0.35440 0.35503 0.35660 0.35831 0.35871 Eigenvalues --- 0.35998 0.36031 0.39133 0.40361 0.41901 Eigenvalues --- 0.42493 0.43709 0.45693 0.45841 0.46591 Eigenvalues --- 0.46751 0.47694 0.48192 0.49039 0.50293 Eigenvalues --- 0.50774 0.51700 0.52030 0.53160 0.54328 Eigenvalues --- 0.55286 0.56627 0.58404 0.60881 0.61130 Eigenvalues --- 0.64552 0.81672 1.29697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.78546789D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80710 -0.80710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00341665 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 -0.00002 0.00000 -0.00002 -0.00002 3.29519 R2 3.23899 0.00001 -0.00002 0.00003 0.00000 3.23900 R3 2.53572 0.00000 0.00002 -0.00001 0.00001 2.53572 R4 2.54984 0.00001 -0.00002 -0.00000 -0.00003 2.54981 R5 1.84794 0.00004 -0.00000 0.00004 0.00004 1.84798 R6 2.60633 -0.00001 0.00003 0.00000 0.00003 2.60637 R7 2.56118 -0.00003 0.00000 -0.00003 -0.00002 2.56115 R8 2.49874 0.00001 0.00001 -0.00001 0.00000 2.49874 R9 2.55182 0.00003 -0.00002 0.00002 0.00000 2.55182 R10 2.49597 0.00001 -0.00000 0.00001 0.00001 2.49598 R11 2.53398 -0.00000 -0.00002 0.00001 -0.00001 2.53398 R12 2.74942 -0.00000 0.00000 0.00000 0.00000 2.74942 R13 2.45754 -0.00001 -0.00002 -0.00001 -0.00003 2.45751 R14 2.60376 0.00001 -0.00000 0.00001 0.00001 2.60376 R15 2.18838 -0.00001 -0.00000 -0.00001 -0.00001 2.18837 R16 2.04157 0.00001 0.00000 0.00001 0.00001 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00001 2.04161 R18 2.86575 -0.00000 -0.00003 -0.00000 -0.00003 2.86572 R19 2.05415 0.00000 0.00001 0.00001 0.00002 2.05417 R20 2.06607 -0.00000 0.00001 0.00000 0.00002 2.06608 R21 2.94986 0.00001 -0.00008 -0.00007 -0.00015 2.94971 R22 2.77729 -0.00000 0.00001 0.00004 0.00005 2.77735 R23 2.79936 0.00000 0.00001 0.00007 0.00007 2.79943 R24 2.78104 0.00001 0.00002 0.00007 0.00010 2.78113 R25 2.98125 -0.00002 0.00007 -0.00010 -0.00003 2.98122 R26 2.54477 0.00001 -0.00001 -0.00000 -0.00002 2.54475 R27 2.04656 -0.00000 0.00001 0.00000 0.00001 2.04657 R28 2.74553 -0.00001 0.00000 0.00005 0.00005 2.74558 R29 2.54407 -0.00002 -0.00001 -0.00008 -0.00009 2.54398 R30 2.05716 0.00000 -0.00000 -0.00000 -0.00000 2.05716 R31 2.51884 -0.00002 0.00000 -0.00007 -0.00007 2.51877 R32 2.79258 0.00001 -0.00000 0.00002 0.00002 2.79260 R33 2.05129 0.00000 0.00001 0.00000 0.00001 2.05130 R34 2.58555 -0.00000 0.00001 -0.00000 0.00001 2.58556 R35 2.04114 0.00000 -0.00001 0.00001 -0.00000 2.04114 R36 2.78772 0.00000 0.00003 0.00000 0.00003 2.78774 R37 2.64828 0.00000 0.00001 0.00000 0.00001 2.64828 R38 2.64703 0.00002 -0.00002 0.00001 -0.00001 2.64702 R39 2.61854 -0.00002 0.00000 -0.00002 -0.00002 2.61853 R40 2.04938 0.00000 -0.00001 0.00000 -0.00000 2.04938 R41 2.64603 0.00002 -0.00001 0.00001 -0.00000 2.64603 R42 2.04857 0.00000 0.00000 0.00001 0.00001 2.04858 R43 2.64378 0.00000 -0.00002 0.00000 -0.00002 2.64376 R44 2.71737 -0.00001 0.00002 -0.00000 0.00002 2.71739 R45 2.62081 -0.00002 0.00003 -0.00001 0.00001 2.62082 R46 2.04887 0.00001 -0.00000 0.00001 0.00001 2.04888 R47 2.04730 -0.00000 -0.00000 0.00000 -0.00000 2.04730 A1 1.55362 0.00002 -0.00003 0.00003 0.00000 1.55362 A2 1.87036 0.00000 0.00002 -0.00003 -0.00001 1.87035 A3 1.79463 0.00006 -0.00004 0.00008 0.00004 1.79467 A4 1.79492 0.00003 -0.00002 0.00004 0.00002 1.79494 A5 1.91223 -0.00001 0.00001 -0.00001 -0.00000 1.91223 A6 2.09732 0.00001 0.00002 0.00004 0.00006 2.09738 A7 2.27361 0.00000 -0.00003 -0.00003 -0.00006 2.27355 A8 1.94945 0.00001 0.00004 0.00002 0.00005 1.94951 A9 1.99871 -0.00005 0.00003 -0.00006 -0.00003 1.99867 A10 2.15951 0.00003 -0.00004 0.00004 -0.00000 2.15951 A11 2.12497 0.00002 0.00001 0.00002 0.00003 2.12500 A12 1.92426 -0.00003 0.00002 -0.00004 -0.00002 1.92424 A13 2.21699 0.00001 -0.00003 -0.00000 -0.00003 2.21696 A14 2.14193 0.00002 0.00001 0.00004 0.00005 2.14197 A15 1.92402 -0.00002 -0.00002 0.00001 -0.00001 1.92401 A16 1.88829 0.00000 -0.00001 -0.00002 -0.00004 1.88826 A17 1.90409 0.00001 -0.00001 0.00001 0.00001 1.90410 A18 1.96322 0.00001 -0.00001 -0.00001 -0.00002 1.96320 A19 1.87324 0.00000 0.00004 0.00001 0.00005 1.87329 A20 1.91041 -0.00000 0.00000 0.00000 0.00001 1.91042 A21 1.97947 -0.00000 -0.00004 0.00000 -0.00004 1.97943 A22 2.00555 -0.00001 0.00002 0.00001 0.00003 2.00558 A23 2.00187 0.00000 -0.00001 0.00004 0.00004 2.00191 A24 2.11733 0.00001 -0.00000 0.00004 0.00004 2.11737 A25 2.10880 0.00000 0.00003 -0.00008 -0.00005 2.10875 A26 2.03206 -0.00001 0.00009 -0.00001 0.00008 2.03214 A27 2.14745 0.00000 0.00004 -0.00002 0.00002 2.14747 A28 1.94771 0.00000 0.00001 -0.00004 -0.00003 1.94768 A29 2.07674 -0.00001 -0.00010 -0.00005 -0.00014 2.07660 A30 2.10595 0.00001 -0.00005 0.00011 0.00006 2.10601 A31 2.10002 -0.00000 -0.00002 0.00001 -0.00001 2.10002 A32 2.08546 0.00000 -0.00002 -0.00001 -0.00003 2.08543 A33 2.09760 -0.00000 0.00004 -0.00000 0.00003 2.09764 A34 2.10959 0.00001 -0.00002 0.00003 0.00001 2.10961 A35 2.07430 -0.00001 0.00001 -0.00001 0.00000 2.07430 A36 2.08175 0.00000 -0.00000 -0.00001 -0.00001 2.08174 A37 2.01819 -0.00002 0.00001 -0.00014 -0.00013 2.01806 A38 2.06501 0.00001 0.00002 0.00007 0.00009 2.06509 A39 2.18063 0.00001 -0.00004 0.00006 0.00002 2.18065 A40 2.15234 0.00004 -0.00001 0.00023 0.00022 2.15257 A41 2.06037 0.00001 0.00002 0.00007 0.00009 2.06046 A42 2.12869 0.00001 0.00001 0.00007 0.00008 2.12877 A43 2.08572 -0.00003 -0.00003 -0.00018 -0.00020 2.08552 A44 2.18400 -0.00001 0.00001 -0.00002 -0.00001 2.18399 A45 2.03209 0.00000 0.00004 -0.00000 0.00004 2.03213 A46 2.12859 -0.00001 -0.00015 -0.00001 -0.00016 2.12843 A47 1.93474 0.00001 -0.00003 0.00008 0.00005 1.93479 A48 1.94953 0.00000 0.00008 -0.00001 0.00006 1.94959 A49 1.99291 -0.00001 0.00000 -0.00002 -0.00002 1.99289 A50 2.19242 -0.00000 -0.00000 0.00001 0.00001 2.19243 A51 2.09779 0.00001 0.00000 0.00001 0.00002 2.09780 A52 1.93217 -0.00002 0.00005 -0.00003 0.00002 1.93220 A53 2.10027 0.00001 -0.00014 -0.00000 -0.00014 2.10013 A54 2.25074 0.00002 0.00009 0.00003 0.00012 2.25086 A55 1.99657 0.00001 -0.00006 0.00001 -0.00006 1.99651 A56 2.07852 -0.00000 -0.00004 -0.00002 -0.00006 2.07846 A57 2.20808 -0.00000 0.00010 0.00002 0.00012 2.20819 A58 2.11646 -0.00000 0.00007 0.00001 0.00008 2.11654 A59 2.08749 -0.00000 -0.00001 -0.00001 -0.00002 2.08747 A60 2.07923 0.00000 -0.00006 0.00000 -0.00006 2.07917 A61 2.10656 -0.00000 0.00003 -0.00000 0.00003 2.10660 A62 2.10118 0.00000 0.00006 -0.00001 0.00005 2.10123 A63 2.07542 0.00000 -0.00009 0.00001 -0.00008 2.07534 A64 2.08707 0.00000 0.00002 0.00001 0.00003 2.08709 A65 2.10223 -0.00000 -0.00001 0.00001 0.00000 2.10223 A66 2.09389 -0.00000 -0.00001 -0.00002 -0.00003 2.09386 A67 2.10010 -0.00000 -0.00004 -0.00001 -0.00005 2.10004 A68 2.09088 0.00000 0.00001 0.00001 0.00002 2.09090 A69 2.09221 -0.00000 0.00003 0.00001 0.00003 2.09224 A70 2.08725 0.00000 0.00002 0.00001 0.00003 2.08728 A71 2.09341 -0.00000 -0.00001 -0.00001 -0.00002 2.09339 A72 2.10252 -0.00000 -0.00000 0.00000 -0.00000 2.10252 A73 2.10615 -0.00000 0.00004 -0.00001 0.00003 2.10618 A74 2.07837 0.00000 -0.00002 -0.00000 -0.00002 2.07835 A75 2.09866 0.00000 -0.00001 0.00001 -0.00000 2.09865 A76 3.14192 -0.00002 0.00006 -0.00008 -0.00001 3.14190 A77 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D1 0.00849 0.00001 -0.00005 0.00002 -0.00003 0.00845 D2 3.13762 0.00000 0.00002 -0.00003 -0.00000 3.13762 D3 -0.00916 -0.00001 0.00016 -0.00002 0.00014 -0.00901 D4 3.13062 -0.00000 0.00063 -0.00002 0.00062 3.13124 D5 -0.89779 -0.00000 -0.00008 -0.00015 -0.00024 -0.89803 D6 1.64421 0.00000 -0.00012 -0.00006 -0.00018 1.64403 D7 2.86391 -0.00001 -0.00006 -0.00008 -0.00015 2.86377 D8 -0.00685 0.00001 -0.00004 0.00006 0.00002 -0.00683 D9 3.13456 0.00000 0.00000 0.00002 0.00002 3.13458 D10 0.00558 -0.00001 0.00001 -0.00005 -0.00004 0.00554 D11 -3.13138 -0.00000 0.00008 0.00000 0.00008 -3.13130 D12 -0.00136 0.00000 -0.00004 0.00002 -0.00003 -0.00139 D13 3.13376 0.00000 -0.00004 0.00002 -0.00002 3.13374 D14 0.00519 -0.00001 0.00005 -0.00005 0.00000 0.00519 D15 -3.13623 0.00000 0.00001 -0.00001 0.00000 -3.13623 D16 -0.00284 0.00000 0.00002 0.00002 0.00004 -0.00279 D17 3.13436 -0.00000 -0.00005 -0.00003 -0.00007 3.13429 D18 -3.13710 0.00000 0.00002 0.00001 0.00004 -3.13707 D19 0.00010 0.00000 -0.00005 -0.00003 -0.00008 0.00002 D20 -0.82847 0.00001 0.00006 0.00030 0.00036 -0.82811 D21 -2.98186 0.00000 0.00009 0.00033 0.00042 -2.98144 D22 1.22435 0.00000 0.00010 0.00033 0.00043 1.22478 D23 2.30514 0.00000 0.00006 0.00031 0.00037 2.30551 D24 0.15175 0.00000 0.00009 0.00033 0.00042 0.15217 D25 -1.92523 -0.00000 0.00010 0.00034 0.00043 -1.92479 D26 -0.00527 -0.00000 -0.00008 -0.00001 -0.00009 -0.00535 D27 -3.13514 -0.00000 -0.00015 0.00003 -0.00012 -3.13526 D28 -0.00209 -0.00000 0.00021 -0.00001 0.00020 -0.00189 D29 -3.13772 -0.00000 -0.00001 -0.00004 -0.00005 -3.13777 D30 1.20857 -0.00000 0.00000 -0.00017 -0.00017 1.20840 D31 -1.29068 -0.00000 0.00004 -0.00026 -0.00022 -1.29091 D32 -2.59518 0.00000 -0.00003 -0.00020 -0.00023 -2.59542 D33 -2.96550 -0.00001 -0.00003 -0.00020 -0.00023 -2.96573 D34 0.81844 -0.00000 0.00000 -0.00029 -0.00029 0.81815 D35 -0.48606 0.00000 -0.00007 -0.00023 -0.00030 -0.48636 D36 -0.86322 -0.00000 -0.00000 -0.00020 -0.00020 -0.86343 D37 2.92071 -0.00000 0.00003 -0.00029 -0.00026 2.92046 D38 1.61621 0.00000 -0.00004 -0.00023 -0.00026 1.61595 D39 -0.04009 0.00000 0.00017 0.00008 0.00024 -0.03984 D40 -2.56112 0.00001 -0.00008 0.00021 0.00013 -2.56099 D41 2.45033 0.00001 0.00011 0.00016 0.00028 2.45060 D42 -0.07071 0.00001 -0.00014 0.00030 0.00016 -0.07054 D43 0.07433 0.00001 -0.00025 -0.00000 -0.00026 0.07407 D44 2.67003 0.00000 0.00004 -0.00008 -0.00004 2.66999 D45 -2.39725 0.00000 -0.00020 0.00004 -0.00016 -2.39741 D46 0.19846 -0.00000 0.00009 -0.00004 0.00005 0.19851 D47 -2.86999 0.00000 -0.00034 -0.00010 -0.00044 -2.87043 D48 0.28647 0.00000 -0.00026 -0.00006 -0.00032 0.28615 D49 -0.28024 -0.00000 -0.00011 -0.00022 -0.00032 -0.28057 D50 2.87622 -0.00000 -0.00003 -0.00017 -0.00021 2.87602 D51 2.29964 0.00001 -0.00035 -0.00014 -0.00049 2.29915 D52 -0.82708 0.00001 -0.00028 -0.00010 -0.00037 -0.82745 D53 0.06113 -0.00001 0.00038 0.00031 0.00069 0.06182 D54 3.06655 -0.00001 0.00034 0.00008 0.00042 3.06698 D55 -2.48604 0.00000 0.00012 0.00043 0.00055 -2.48549 D56 0.51939 0.00000 0.00008 0.00020 0.00028 0.51967 D57 1.22792 0.00000 0.00038 0.00041 0.00079 1.22872 D58 -2.04984 -0.00000 0.00034 0.00019 0.00052 -2.04931 D59 -0.20671 -0.00000 0.00014 0.00006 0.00020 -0.20651 D60 -2.55851 -0.00001 0.00022 -0.00001 0.00021 -2.55829 D61 2.32138 0.00000 -0.00011 0.00009 -0.00002 2.32136 D62 -0.03042 0.00000 -0.00003 0.00002 -0.00001 -0.03042 D63 3.13388 -0.00000 0.00009 -0.00002 0.00007 3.13395 D64 -0.21016 -0.00000 0.00006 0.00005 0.00011 -0.21005 D65 -0.02269 -0.00000 0.00001 -0.00006 -0.00005 -0.02274 D66 2.91646 -0.00000 -0.00001 0.00000 -0.00001 2.91645 D67 -2.83411 0.00000 -0.00000 0.00013 0.00013 -2.83397 D68 0.50710 -0.00000 0.00007 0.00019 0.00026 0.50735 D69 0.50582 -0.00000 0.00003 0.00006 0.00009 0.50591 D70 -2.43617 -0.00000 0.00009 0.00012 0.00021 -2.43595 D71 -0.27012 0.00000 -0.00005 -0.00005 -0.00010 -0.27022 D72 2.65688 0.00001 -0.00012 -0.00011 -0.00023 2.65665 D73 2.74813 -0.00001 -0.00004 -0.00033 -0.00037 2.74776 D74 -0.25178 -0.00000 0.00001 -0.00009 -0.00009 -0.25187 D75 -0.11471 0.00000 0.00118 0.00016 0.00134 -0.11337 D76 3.01374 -0.00000 0.00126 0.00011 0.00137 3.01511 D77 1.20496 0.00000 0.00104 0.00012 0.00116 1.20612 D78 -1.94978 -0.00000 0.00112 0.00008 0.00119 -1.94859 D79 -2.73227 0.00001 0.00091 0.00023 0.00114 -2.73113 D80 0.39618 0.00000 0.00099 0.00018 0.00117 0.39735 D81 0.00844 0.00000 -0.00025 0.00002 -0.00023 0.00821 D82 -3.13964 0.00000 -0.00001 0.00006 0.00005 -3.13959 D83 -3.13114 -0.00000 -0.00077 0.00001 -0.00075 -3.13189 D84 0.00397 0.00000 -0.00053 0.00005 -0.00048 0.00349 D85 -3.04910 -0.00000 -0.00616 0.00010 -0.00606 -3.05516 D86 0.09376 -0.00000 -0.00609 0.00007 -0.00602 0.08774 D87 0.09926 -0.00000 -0.00641 0.00006 -0.00635 0.09291 D88 -3.04108 -0.00000 -0.00634 0.00004 -0.00630 -3.04738 D89 -3.13482 -0.00000 -0.00029 -0.00003 -0.00032 -3.13514 D90 0.01319 -0.00000 -0.00074 -0.00001 -0.00075 0.01244 D91 0.00552 -0.00000 -0.00035 -0.00001 -0.00036 0.00515 D92 -3.12966 -0.00000 -0.00081 0.00001 -0.00080 -3.13045 D93 3.13606 0.00000 0.00022 0.00003 0.00025 3.13630 D94 -0.00435 0.00000 0.00018 0.00002 0.00020 -0.00415 D95 -0.00430 0.00000 0.00029 0.00001 0.00029 -0.00401 D96 3.13847 0.00000 0.00025 0.00000 0.00025 3.13872 D97 -0.00282 0.00000 0.00019 0.00000 0.00019 -0.00263 D98 -3.14132 0.00000 -0.00005 0.00002 -0.00003 -3.14134 D99 3.13245 0.00000 0.00063 -0.00002 0.00061 3.13307 D100 -0.00605 0.00000 0.00040 -0.00000 0.00040 -0.00565 D101 -0.00115 0.00000 0.00005 0.00001 0.00006 -0.00109 D102 -3.14100 0.00000 -0.00006 0.00002 -0.00005 -3.14105 D103 3.13736 0.00000 0.00029 -0.00001 0.00028 3.13764 D104 -0.00249 0.00000 0.00017 0.00000 0.00017 -0.00232 D105 0.00234 -0.00000 -0.00012 -0.00001 -0.00013 0.00221 D106 -3.14046 -0.00000 -0.00009 -0.00001 -0.00010 -3.14056 D107 -3.14099 -0.00000 -0.00000 -0.00002 -0.00002 -3.14102 D108 -0.00061 -0.00000 0.00002 -0.00002 0.00001 -0.00060 D109 0.00042 -0.00000 -0.00005 0.00000 -0.00005 0.00037 D110 3.14082 0.00000 -0.00001 0.00001 -0.00000 3.14081 D111 -3.13996 0.00000 -0.00008 0.00000 -0.00008 -3.14004 D112 0.00044 0.00000 -0.00004 0.00001 -0.00003 0.00040 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.019631 0.000006 NO RMS Displacement 0.003417 0.000004 NO Predicted change in Energy=-4.893154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644575 5.301367 7.296218 2 9 0 -1.111053 7.922794 3.841711 3 9 0 3.890371 9.620261 3.886187 4 8 0 3.114512 5.624055 4.903713 5 1 0 3.256370 5.387161 3.965595 6 7 0 5.255757 7.457977 0.950486 7 7 0 4.348668 6.053428 2.457602 8 7 0 4.950999 7.088101 3.082209 9 7 0 2.054290 7.542372 8.479359 10 7 0 -0.390814 9.413672 15.446535 11 6 0 4.554621 6.321206 1.180720 12 6 0 5.483332 7.914664 2.170350 13 6 0 4.939652 7.172225 4.534663 14 6 0 3.539783 6.926325 5.063431 15 6 0 2.419902 8.005094 4.927088 16 6 0 1.063982 7.509649 4.594599 17 6 0 0.118080 8.361022 4.154345 18 6 0 0.347197 9.792108 4.256412 19 6 0 1.634972 10.180838 4.203289 20 6 0 2.659848 9.344368 4.366099 21 6 0 3.075521 7.577140 6.296695 22 6 0 2.295662 6.917545 7.364677 23 6 0 1.007228 5.523155 8.871782 24 6 0 1.323205 6.765118 9.351064 25 6 0 0.953173 7.318358 10.667592 26 6 0 0.300297 6.534593 11.628540 27 6 0 -0.048645 7.068560 12.858656 28 6 0 0.257799 8.404650 13.144259 29 6 0 0.913257 9.197280 12.195912 30 6 0 1.256492 8.652568 10.967534 31 6 0 -0.101554 8.963390 14.419586 32 1 0 4.186130 5.674627 0.397573 33 1 0 6.011541 8.818090 2.438728 34 1 0 0.834387 6.458907 4.721549 35 1 0 -0.484331 10.428292 4.554543 36 1 0 3.702782 8.371136 6.689662 37 1 0 0.442144 4.735076 9.347469 38 1 0 0.064865 5.496337 11.421897 39 1 0 -0.553389 6.458530 13.599117 40 1 0 1.148402 10.230835 12.423946 41 1 0 1.763623 9.257009 10.225112 42 1 0 5.327014 8.146641 4.821151 43 1 0 5.584352 6.389474 4.943343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137995 0.000000 3 F 5.943463 5.281819 0.000000 4 O 2.826468 4.926201 4.196067 0.000000 5 H 3.701121 5.051651 4.281051 0.977910 0.000000 6 N 7.613141 7.007961 3.893339 4.855534 4.168538 7 N 5.593739 5.934547 3.869520 2.773258 1.977642 8 N 5.646479 6.166201 2.860620 2.972203 2.558385 9 N 2.567059 5.627780 5.365263 4.193955 5.144317 10 N 9.353156 11.722346 12.329350 11.738808 12.701446 11 C 6.848923 6.461100 4.317932 4.052235 3.211452 12 C 6.916639 6.802899 2.896667 4.281293 3.817137 13 C 4.688692 6.136332 2.741238 2.421604 2.518676 14 C 3.349275 4.910787 2.960760 1.379230 1.911699 15 C 3.677505 3.694924 2.419611 2.480398 2.911652 16 C 3.537279 2.338442 3.597917 2.802800 3.115633 17 C 4.643602 1.341847 3.985947 4.126881 4.327626 18 C 5.575873 2.406824 3.566606 5.044769 5.286910 19 C 5.777157 3.573535 2.345554 4.841891 5.066041 20 C 5.095314 4.063933 1.349303 3.786354 4.021906 21 C 2.868065 4.865576 3.263261 2.399263 3.203552 22 C 1.743740 5.002752 4.684833 2.898271 3.849519 23 C 1.714002 5.962130 7.067882 4.494041 5.398871 24 C 2.543272 6.133416 6.678852 4.928461 5.885504 25 C 3.989041 7.156747 7.740371 6.384697 7.345135 26 C 4.700738 8.034532 9.074910 7.346576 8.293111 27 C 6.077061 9.119414 10.125820 8.681778 9.635183 28 C 6.764104 9.415059 10.019241 9.154186 10.116548 29 C 6.302377 8.689926 8.837061 8.413657 9.367246 30 C 4.985952 7.544216 7.617035 7.028091 7.980573 31 C 8.197667 10.676768 11.283592 10.585182 11.547770 32 H 7.361394 6.706451 5.275028 4.632085 3.698360 33 H 7.418419 7.314456 2.690349 4.966970 4.657635 34 H 2.936874 2.588787 4.475604 2.434981 2.754289 35 H 6.191477 2.679259 4.498626 6.012843 6.304975 36 H 3.745345 5.611136 3.074894 3.328984 4.064964 37 H 2.444209 6.548843 8.098204 5.261065 6.108163 38 H 4.422072 8.045476 9.403625 7.197456 8.111354 39 H 6.774704 9.882410 11.139325 9.474171 10.414742 40 H 7.130177 9.169893 8.988021 9.035591 9.972382 41 H 4.923382 7.126830 6.696042 6.583354 7.509033 42 H 5.270853 6.515990 2.260455 3.356401 3.554472 43 H 4.716125 6.956516 3.798043 2.586029 2.716638 6 7 8 9 10 6 N 0.000000 7 N 2.250992 0.000000 8 N 2.184933 1.350364 0.000000 9 N 8.181714 6.613825 6.142191 0.000000 10 N 15.679411 14.229065 13.668204 7.617206 0.000000 11 C 1.355304 1.320813 2.088277 7.811084 15.412142 12 C 1.322279 2.198675 1.340922 7.190308 14.594852 13 C 3.609418 2.432108 1.454932 4.901322 12.349369 14 C 4.488155 2.864714 2.437815 3.775549 11.377405 15 C 4.914751 3.691544 3.263573 3.600891 10.979207 16 C 5.554566 4.180490 4.192127 4.009132 11.113336 17 C 6.121759 5.108993 5.111449 4.808830 11.352559 18 C 6.361703 5.764131 5.466754 5.080233 11.220817 19 C 5.577166 5.238996 4.670961 5.042034 11.450019 20 C 4.686537 4.162302 3.462440 4.531313 11.492928 21 C 5.774910 4.322180 3.753598 2.410009 9.955294 22 C 7.084919 5.388962 5.041769 1.300456 8.874921 23 C 9.194589 7.251767 7.177851 2.308154 7.766467 24 C 9.301329 7.561728 7.250086 1.377853 6.863488 25 C 10.627976 8.974038 8.577509 2.459879 5.388408 26 C 11.808050 10.036280 9.745520 3.742919 4.831544 27 C 13.041964 11.337935 10.980698 4.881093 3.509095 28 C 13.212263 11.681956 11.180532 5.072691 2.596015 29 C 12.179576 10.794467 10.188796 4.225333 3.509128 30 C 10.851840 9.419980 8.847333 2.839019 4.832633 31 C 14.573390 13.090509 12.553132 6.477133 1.158037 32 H 2.151779 2.100863 3.128930 8.564373 16.167873 33 H 2.153132 3.226276 2.128775 7.333248 14.510269 34 H 5.896403 4.200005 4.475468 4.096731 11.191831 35 H 7.400041 6.847954 6.547324 5.493388 10.939547 36 H 6.015292 4.868190 4.027151 2.570485 9.722512 37 H 10.054570 8.029275 8.069695 3.351648 7.731862 38 H 11.850900 9.950874 9.795836 4.099097 5.634791 39 H 13.954675 12.178983 11.886968 5.846933 3.488874 40 H 12.497975 11.270334 10.564306 4.858829 3.488981 41 H 10.072249 8.790881 8.116932 2.464167 5.650611 42 H 3.932097 3.305309 2.070221 4.945538 12.132506 43 H 4.146394 2.796203 2.086393 5.127760 12.456541 11 12 13 14 15 11 C 0.000000 12 C 2.093078 0.000000 13 C 3.481582 2.537080 0.000000 14 C 4.058510 3.622721 1.516475 0.000000 15 C 4.629014 4.122182 2.682687 1.560918 0.000000 16 C 5.025089 5.056844 3.890793 2.586438 1.481396 17 C 5.717184 5.737717 4.980506 3.820058 2.454017 18 C 6.261745 5.852891 5.294512 4.365386 2.817682 19 C 5.705876 4.906960 4.481347 3.867816 2.423605 20 C 4.782918 3.851938 3.153430 2.665987 1.471712 21 C 5.471591 4.789384 2.596864 1.469708 1.577595 22 C 6.610585 6.175477 3.881305 2.616037 2.672085 23 C 8.507251 8.406189 6.082270 4.783959 4.869936 24 C 8.797364 8.377992 6.036733 4.829389 4.723541 25 C 10.196346 9.647851 7.316160 6.184728 5.964586 26 C 11.282807 10.873168 8.500193 7.331329 7.180846 27 C 12.574687 12.064764 9.704778 8.582691 8.359461 28 C 12.881369 12.164414 9.877438 8.846279 8.506247 29 C 11.952647 11.092456 8.888613 7.932727 7.518450 30 C 10.587475 9.787805 7.559029 6.561385 6.185446 31 C 14.280359 13.503132 11.239828 10.244345 9.868313 32 H 1.080356 3.137392 4.463866 4.873883 5.391395 33 H 3.152718 1.080375 2.872414 4.071539 4.444409 34 H 5.137759 5.499139 4.170966 2.766683 2.224140 35 H 7.324061 6.900413 6.326291 5.358753 3.800691 36 H 5.939384 4.878822 2.758851 2.181439 2.210529 37 H 9.280305 9.329222 7.023559 5.722755 5.843313 38 H 11.212493 10.990869 8.602682 7.385798 7.350007 39 H 13.428597 13.006885 10.622956 9.477913 9.297119 40 H 12.381342 11.370685 9.271971 8.415204 7.922974 41 H 9.910077 8.973144 6.842127 5.935468 5.483343 42 H 4.145062 2.665520 1.087019 2.177628 2.912484 43 H 3.901581 3.166370 1.093324 2.117284 3.553060 16 17 18 19 20 16 C 0.000000 17 C 1.346622 0.000000 18 C 2.416148 1.452899 0.000000 19 C 2.759421 2.369617 1.346216 0.000000 20 C 2.442375 2.733568 2.358147 1.332877 0.000000 21 C 2.635901 3.735049 4.063569 3.638238 2.650109 22 C 3.088844 4.139049 4.660574 4.591293 3.874735 23 C 4.716320 5.576584 6.321491 6.624417 6.134655 24 C 4.821356 5.568224 6.005892 6.185784 5.769663 25 C 6.077015 6.648828 6.898542 7.102525 6.835661 26 C 7.142147 7.696274 8.059893 8.379189 8.136667 27 C 8.350277 8.801323 9.031778 9.350734 9.199932 28 C 8.634098 8.991106 8.995936 9.219133 9.149262 29 C 7.787860 8.123942 7.981849 8.085189 8.023601 30 C 6.477470 6.913792 6.867644 6.945061 6.784315 31 C 10.000110 10.285245 10.206776 10.434100 10.432789 32 H 5.543477 6.154599 6.825078 6.426337 5.616558 33 H 5.553210 6.155091 6.028058 4.911733 3.901997 34 H 1.083000 2.110180 3.400579 3.842174 3.432862 35 H 3.304142 2.190128 1.088600 2.162419 3.331106 36 H 3.477746 4.390675 4.381760 3.705794 2.726506 37 H 5.538475 6.342006 7.176451 7.585628 7.139876 38 H 7.187743 7.811950 8.359278 8.747462 8.445446 39 H 9.208805 9.657850 9.960419 10.340507 10.193212 40 H 8.289188 8.540729 8.218456 8.235196 8.246161 41 H 5.936787 6.353331 6.157758 6.093633 5.927806 42 H 4.316310 5.255815 5.274948 4.260386 2.958952 43 H 4.670135 5.864269 6.283119 5.524466 4.197300 21 22 23 24 25 21 C 0.000000 22 C 1.477779 0.000000 23 C 3.889443 2.423995 0.000000 24 C 3.613745 2.216898 1.368219 0.000000 25 C 4.865806 3.587781 2.539805 1.475211 0.000000 26 C 6.100601 4.723204 3.020342 2.507265 1.401412 27 C 7.285492 5.975147 4.404350 3.778525 2.422148 28 C 7.450736 6.306183 5.207563 4.267492 2.792393 29 C 6.488528 5.518067 4.955589 3.765187 2.422334 30 C 5.126612 4.131678 3.774591 2.485940 1.400744 31 C 8.831582 7.726828 6.621385 5.705459 4.230371 32 H 6.297035 7.325247 9.052104 9.463112 10.891609 33 H 5.004407 6.456377 8.791129 8.600906 9.774993 34 H 2.958753 3.054800 4.257927 4.665310 6.009010 35 H 4.882285 5.286829 6.702512 6.300210 7.007673 36 H 1.085499 2.132735 4.487612 3.914683 4.949002 37 H 4.931453 3.482839 1.080124 2.212996 2.945713 38 H 6.297736 4.843276 2.718796 2.735247 2.162829 39 H 8.230774 6.869937 5.065387 4.654199 3.406300 40 H 6.949754 6.155509 5.899156 4.635122 3.406672 41 H 4.469395 3.733396 4.042932 2.677210 2.147320 42 H 2.751506 4.143585 6.476947 6.201548 7.348293 43 H 3.088098 4.117912 6.093702 6.142188 7.421433 26 27 28 29 30 26 C 0.000000 27 C 1.385665 0.000000 28 C 2.407556 1.400219 0.000000 29 C 2.790615 2.428155 1.399018 0.000000 30 C 2.416000 2.790843 2.407693 1.386879 0.000000 31 C 3.721623 2.455541 1.437979 2.455458 3.722575 32 H 11.915278 13.234611 13.614801 12.740548 11.365517 33 H 11.058269 12.180378 12.160793 11.015395 9.766188 34 H 6.928023 8.207554 8.663742 7.960592 6.633450 35 H 8.112827 8.968607 8.856021 7.865060 6.878235 36 H 6.272344 7.336647 7.316479 6.227580 4.935963 37 H 2.908895 4.244344 5.283500 5.314776 4.316772 38 H 1.084484 2.132849 3.385564 3.875029 3.404147 39 H 2.148893 1.084060 2.156920 3.408928 3.874881 40 H 3.874811 3.409088 2.155685 1.084218 2.150289 41 H 3.394478 3.874168 3.393441 2.147264 1.083384 42 H 8.614355 9.729412 9.748725 8.658648 7.389394 43 H 8.522567 9.738788 9.984394 9.072081 7.755182 31 32 33 34 35 31 C 0.000000 32 H 15.027210 0.000000 33 H 13.451097 4.168908 0.000000 34 H 10.059839 5.526847 6.130248 0.000000 35 H 9.980558 7.854357 7.018959 4.186040 0.000000 36 H 8.635709 6.862592 4.858043 3.969608 5.130550 37 H 6.625754 9.746836 9.768311 4.952230 7.499547 38 H 4.586316 11.770825 11.273612 6.812736 8.472682 39 H 2.674256 14.048427 13.161312 8.985385 9.877657 40 H 2.674208 13.214403 11.196006 8.582131 8.039422 41 H 4.599860 10.736969 8.880610 6.243562 6.211325 42 H 11.057413 5.194277 2.568144 4.800216 6.248899 43 H 11.346971 4.809371 3.514792 4.755647 7.300146 36 37 38 39 40 36 H 0.000000 37 H 5.560273 0.000000 38 H 6.625176 2.241675 0.000000 39 H 8.337483 4.694454 2.459338 0.000000 40 H 6.547163 6.337735 4.959196 4.302024 0.000000 41 H 4.128500 4.792124 4.296595 4.958220 2.482278 42 H 2.485933 7.482532 8.847834 10.699605 8.922283 43 H 3.242980 6.969624 8.557692 10.611271 9.507529 41 42 43 41 H 0.000000 42 H 6.567607 0.000000 43 H 7.121644 1.780110 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277958 0.0637811 0.0619057 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4334928146 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.005519 -0.003937 0.002665 Rot= 1.000000 0.000081 -0.000026 -0.000210 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1789 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2271 1515. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387509 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022350 0.000018897 0.000001165 2 9 -0.000001017 0.000007806 -0.000003555 3 9 0.000010023 -0.000001099 -0.000001620 4 8 -0.000005134 0.000018443 0.000020263 5 1 0.000000398 -0.000000712 -0.000020374 6 7 -0.000033141 -0.000025128 0.000044608 7 7 -0.000007403 0.000017913 -0.000012662 8 7 0.000009709 0.000002525 0.000021217 9 7 0.000009287 0.000003395 -0.000005858 10 7 -0.000003186 -0.000010853 0.000004437 11 6 0.000012634 -0.000013376 -0.000063723 12 6 0.000017008 0.000034738 0.000000646 13 6 0.000015098 0.000012739 0.000005984 14 6 0.000003787 -0.000057282 0.000000725 15 6 -0.000006437 0.000048472 0.000056498 16 6 0.000018114 -0.000021089 -0.000002480 17 6 0.000002551 0.000001986 -0.000000513 18 6 -0.000005608 0.000026768 0.000000770 19 6 -0.000007341 -0.000049550 0.000018335 20 6 0.000000392 0.000014283 -0.000026399 21 6 -0.000008583 0.000014222 -0.000049903 22 6 -0.000011284 -0.000003044 -0.000006592 23 6 -0.000024171 -0.000010966 0.000022503 24 6 0.000000723 -0.000012064 -0.000008149 25 6 -0.000003637 -0.000018616 -0.000000336 26 6 -0.000012371 -0.000006996 0.000024047 27 6 0.000002002 -0.000031035 -0.000025370 28 6 -0.000005391 0.000009219 0.000020231 29 6 0.000007790 -0.000008224 -0.000020392 30 6 0.000006226 0.000038799 0.000017523 31 6 0.000010488 0.000005293 -0.000021774 32 1 -0.000002573 -0.000001767 0.000002279 33 1 0.000003887 -0.000002467 -0.000000275 34 1 -0.000003005 0.000005344 0.000005517 35 1 -0.000003970 0.000000895 -0.000004626 36 1 0.000004540 -0.000009469 0.000004177 37 1 -0.000002148 -0.000004938 -0.000004102 38 1 -0.000001081 -0.000000525 -0.000002062 39 1 -0.000001722 -0.000005203 0.000000366 40 1 0.000000992 0.000002449 0.000000534 41 1 -0.000002872 -0.000002178 0.000006315 42 1 0.000000574 0.000002670 -0.000001406 43 1 -0.000006503 0.000009725 0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063723 RMS 0.000017394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042439 RMS 0.000009011 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -7.09D-08 DEPred=-4.89D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.31D-02 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00015 0.00167 0.00248 0.00899 0.01103 Eigenvalues --- 0.01335 0.01456 0.01546 0.01695 0.01787 Eigenvalues --- 0.01803 0.01866 0.01874 0.02038 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02342 0.02381 Eigenvalues --- 0.02427 0.02486 0.02521 0.02548 0.02581 Eigenvalues --- 0.02962 0.03232 0.04611 0.04740 0.05644 Eigenvalues --- 0.05811 0.05889 0.06447 0.06837 0.06922 Eigenvalues --- 0.08538 0.09068 0.09490 0.10520 0.12417 Eigenvalues --- 0.12974 0.15143 0.15823 0.15864 0.15980 Eigenvalues --- 0.15998 0.16001 0.16006 0.16073 0.16190 Eigenvalues --- 0.16523 0.17113 0.17780 0.20451 0.21123 Eigenvalues --- 0.22006 0.22439 0.22845 0.22901 0.23682 Eigenvalues --- 0.23793 0.24096 0.24285 0.24582 0.24885 Eigenvalues --- 0.24999 0.25202 0.26026 0.26961 0.27578 Eigenvalues --- 0.29756 0.30157 0.30652 0.31450 0.32972 Eigenvalues --- 0.33322 0.34000 0.34415 0.34730 0.34964 Eigenvalues --- 0.35001 0.35133 0.35235 0.35300 0.35416 Eigenvalues --- 0.35433 0.35450 0.35603 0.35704 0.35885 Eigenvalues --- 0.35992 0.36136 0.36987 0.40197 0.41925 Eigenvalues --- 0.42479 0.43047 0.45724 0.45917 0.46649 Eigenvalues --- 0.46834 0.47685 0.48209 0.48889 0.50376 Eigenvalues --- 0.50858 0.51720 0.51974 0.53403 0.54279 Eigenvalues --- 0.55161 0.56770 0.58356 0.60446 0.63071 Eigenvalues --- 0.65057 0.73856 1.29996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.61861692D-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: 1.16937 0.47491 -0.64428 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00324732 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29519 -0.00001 -0.00000 -0.00002 -0.00003 3.29517 R2 3.23900 0.00001 -0.00002 0.00003 0.00001 3.23901 R3 2.53572 -0.00000 0.00001 -0.00000 0.00001 2.53573 R4 2.54981 0.00001 -0.00002 0.00001 -0.00001 2.54980 R5 1.84798 0.00002 0.00001 0.00004 0.00004 1.84803 R6 2.60637 -0.00001 0.00003 -0.00001 0.00001 2.60638 R7 2.56115 -0.00002 -0.00000 -0.00003 -0.00003 2.56112 R8 2.49874 0.00001 0.00001 -0.00000 0.00001 2.49875 R9 2.55182 0.00003 -0.00001 0.00003 0.00001 2.55183 R10 2.49598 0.00001 0.00000 0.00001 0.00001 2.49599 R11 2.53398 0.00000 -0.00001 0.00001 -0.00001 2.53397 R12 2.74942 0.00001 0.00000 0.00000 0.00000 2.74943 R13 2.45751 -0.00000 -0.00002 -0.00001 -0.00003 2.45747 R14 2.60376 0.00002 -0.00000 0.00002 0.00002 2.60379 R15 2.18837 0.00000 -0.00000 -0.00000 -0.00001 2.18837 R16 2.04158 0.00000 0.00000 0.00000 0.00001 2.04158 R17 2.04161 -0.00000 0.00001 0.00000 0.00001 2.04162 R18 2.86572 0.00001 -0.00003 0.00001 -0.00002 2.86570 R19 2.05417 0.00000 0.00001 -0.00000 0.00001 2.05418 R20 2.06608 -0.00001 0.00001 -0.00001 0.00001 2.06609 R21 2.94971 0.00001 -0.00009 0.00009 -0.00001 2.94970 R22 2.77735 -0.00001 0.00002 -0.00000 0.00002 2.77736 R23 2.79943 0.00000 0.00002 0.00001 0.00002 2.79946 R24 2.78113 -0.00001 0.00003 0.00004 0.00007 2.78121 R25 2.98122 -0.00002 0.00005 -0.00014 -0.00009 2.98113 R26 2.54475 0.00001 -0.00001 0.00002 0.00000 2.54475 R27 2.04657 -0.00000 0.00001 -0.00000 0.00001 2.04658 R28 2.74558 -0.00000 0.00001 -0.00001 -0.00000 2.74558 R29 2.54398 -0.00001 -0.00002 -0.00003 -0.00005 2.54393 R30 2.05716 0.00000 -0.00000 0.00000 0.00000 2.05716 R31 2.51877 -0.00001 -0.00001 -0.00004 -0.00005 2.51872 R32 2.79260 0.00001 0.00000 0.00003 0.00003 2.79263 R33 2.05130 -0.00000 0.00001 0.00000 0.00001 2.05131 R34 2.58556 0.00000 0.00001 -0.00000 0.00001 2.58557 R35 2.04114 0.00000 -0.00001 0.00001 0.00000 2.04114 R36 2.78774 0.00000 0.00002 0.00000 0.00003 2.78777 R37 2.64828 0.00001 0.00001 0.00001 0.00001 2.64830 R38 2.64702 0.00003 -0.00002 0.00003 0.00001 2.64703 R39 2.61853 -0.00002 -0.00000 -0.00003 -0.00003 2.61850 R40 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64603 0.00002 -0.00001 0.00002 0.00001 2.64604 R42 2.04858 0.00000 0.00000 0.00001 0.00001 2.04859 R43 2.64376 0.00001 -0.00002 0.00001 -0.00002 2.64374 R44 2.71739 -0.00002 0.00002 -0.00002 0.00000 2.71739 R45 2.62082 -0.00002 0.00002 -0.00002 -0.00000 2.62082 R46 2.04888 0.00000 -0.00000 0.00001 0.00001 2.04888 R47 2.04730 -0.00001 -0.00000 -0.00000 -0.00001 2.04729 A1 1.55362 0.00002 -0.00002 0.00004 0.00002 1.55364 A2 1.87035 -0.00000 0.00001 -0.00003 -0.00002 1.87033 A3 1.79467 0.00004 -0.00002 0.00010 0.00007 1.79474 A4 1.79494 0.00002 -0.00001 0.00005 0.00004 1.79497 A5 1.91223 -0.00001 0.00001 -0.00001 -0.00000 1.91223 A6 2.09738 0.00001 0.00003 0.00003 0.00006 2.09744 A7 2.27355 0.00000 -0.00003 -0.00002 -0.00005 2.27349 A8 1.94951 -0.00000 0.00004 0.00001 0.00005 1.94956 A9 1.99867 -0.00004 0.00002 -0.00008 -0.00007 1.99861 A10 2.15951 0.00002 -0.00003 0.00006 0.00003 2.15954 A11 2.12500 0.00001 0.00002 0.00002 0.00004 2.12504 A12 1.92424 -0.00002 0.00001 -0.00005 -0.00004 1.92420 A13 2.21696 0.00001 -0.00002 0.00001 -0.00002 2.21694 A14 2.14197 0.00001 0.00001 0.00005 0.00006 2.14203 A15 1.92401 -0.00000 -0.00002 -0.00002 -0.00004 1.92397 A16 1.88826 -0.00000 -0.00002 -0.00001 -0.00002 1.88824 A17 1.90410 0.00001 -0.00001 0.00003 0.00002 1.90412 A18 1.96320 0.00000 -0.00001 0.00003 0.00002 1.96322 A19 1.87329 -0.00000 0.00004 -0.00003 0.00001 1.87330 A20 1.91042 -0.00000 0.00000 0.00000 0.00001 1.91042 A21 1.97943 0.00001 -0.00004 -0.00001 -0.00005 1.97938 A22 2.00558 -0.00000 0.00002 -0.00002 0.00000 2.00558 A23 2.00191 -0.00001 0.00000 0.00007 0.00007 2.00198 A24 2.11737 -0.00000 0.00001 0.00004 0.00005 2.11742 A25 2.10875 0.00000 0.00001 -0.00003 -0.00002 2.10873 A26 2.03214 -0.00001 0.00009 -0.00012 -0.00004 2.03210 A27 2.14747 0.00000 0.00003 -0.00009 -0.00006 2.14741 A28 1.94768 0.00000 0.00000 0.00001 0.00001 1.94769 A29 2.07660 -0.00001 -0.00010 -0.00000 -0.00010 2.07650 A30 2.10601 0.00001 -0.00003 0.00020 0.00017 2.10618 A31 2.10002 -0.00000 -0.00002 0.00002 0.00001 2.10003 A32 2.08543 0.00000 -0.00002 0.00000 -0.00002 2.08541 A33 2.09764 -0.00000 0.00004 -0.00003 0.00001 2.09765 A34 2.10961 0.00001 -0.00001 0.00001 0.00000 2.10961 A35 2.07430 -0.00001 0.00001 -0.00001 0.00001 2.07431 A36 2.08174 0.00000 -0.00000 -0.00001 -0.00001 2.08173 A37 2.01806 -0.00002 -0.00001 -0.00007 -0.00008 2.01798 A38 2.06509 0.00001 0.00003 0.00004 0.00007 2.06516 A39 2.18065 0.00001 -0.00003 0.00003 0.00000 2.18065 A40 2.15257 0.00003 0.00003 0.00014 0.00017 2.15274 A41 2.06046 0.00000 0.00003 0.00003 0.00006 2.06052 A42 2.12877 0.00001 0.00002 0.00004 0.00005 2.12882 A43 2.08552 -0.00001 -0.00006 -0.00007 -0.00013 2.08538 A44 2.18399 -0.00001 0.00001 -0.00003 -0.00002 2.18396 A45 2.03213 0.00000 0.00004 -0.00004 0.00000 2.03213 A46 2.12843 -0.00001 -0.00014 -0.00003 -0.00018 2.12826 A47 1.93479 0.00000 -0.00002 0.00007 0.00005 1.93484 A48 1.94959 0.00000 0.00007 0.00001 0.00008 1.94967 A49 1.99289 -0.00001 -0.00000 -0.00002 -0.00003 1.99286 A50 2.19243 -0.00001 -0.00000 -0.00001 -0.00001 2.19242 A51 2.09780 0.00002 0.00001 0.00003 0.00004 2.09784 A52 1.93220 -0.00002 0.00005 -0.00005 -0.00000 1.93220 A53 2.10013 0.00001 -0.00014 -0.00000 -0.00014 2.09999 A54 2.25086 0.00001 0.00009 0.00005 0.00014 2.25100 A55 1.99651 0.00001 -0.00006 0.00002 -0.00004 1.99647 A56 2.07846 -0.00000 -0.00004 -0.00002 -0.00006 2.07840 A57 2.20819 -0.00001 0.00010 0.00000 0.00010 2.20830 A58 2.11654 -0.00001 0.00007 -0.00001 0.00006 2.11661 A59 2.08747 0.00000 -0.00001 -0.00001 -0.00002 2.08746 A60 2.07917 0.00001 -0.00006 0.00001 -0.00005 2.07912 A61 2.10660 -0.00000 0.00003 -0.00001 0.00003 2.10662 A62 2.10123 0.00000 0.00005 -0.00001 0.00005 2.10128 A63 2.07534 0.00000 -0.00008 0.00001 -0.00007 2.07527 A64 2.08709 -0.00000 0.00002 0.00000 0.00002 2.08711 A65 2.10223 -0.00000 -0.00000 0.00001 0.00000 2.10223 A66 2.09386 0.00000 -0.00002 -0.00001 -0.00002 2.09383 A67 2.10004 0.00001 -0.00004 0.00000 -0.00004 2.10001 A68 2.09090 0.00000 0.00002 0.00000 0.00002 2.09092 A69 2.09224 -0.00001 0.00003 -0.00000 0.00002 2.09226 A70 2.08728 -0.00000 0.00002 0.00001 0.00002 2.08730 A71 2.09339 0.00000 -0.00001 -0.00000 -0.00002 2.09337 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00001 2.10251 A73 2.10618 -0.00000 0.00003 -0.00001 0.00002 2.10620 A74 2.07835 0.00001 -0.00002 0.00001 -0.00001 2.07834 A75 2.09865 -0.00000 -0.00001 0.00000 -0.00001 2.09865 A76 3.14190 -0.00002 0.00005 -0.00012 -0.00007 3.14183 A77 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14159 D1 0.00845 0.00001 -0.00005 0.00003 -0.00001 0.00844 D2 3.13762 0.00000 0.00002 -0.00004 -0.00002 3.13760 D3 -0.00901 -0.00001 0.00015 -0.00003 0.00012 -0.00889 D4 3.13124 -0.00000 0.00061 -0.00002 0.00059 3.13183 D5 -0.89803 -0.00000 -0.00011 -0.00023 -0.00034 -0.89837 D6 1.64403 0.00000 -0.00013 -0.00019 -0.00032 1.64371 D7 2.86377 -0.00001 -0.00008 -0.00026 -0.00034 2.86343 D8 -0.00683 0.00001 -0.00003 0.00006 0.00003 -0.00679 D9 3.13458 -0.00000 0.00001 0.00001 0.00002 3.13460 D10 0.00554 -0.00000 0.00000 -0.00004 -0.00004 0.00550 D11 -3.13130 -0.00000 0.00008 -0.00004 0.00004 -3.13126 D12 -0.00139 0.00000 -0.00004 0.00003 -0.00001 -0.00139 D13 3.13374 0.00000 -0.00004 0.00001 -0.00003 3.13371 D14 0.00519 -0.00001 0.00004 -0.00006 -0.00002 0.00517 D15 -3.13623 -0.00000 0.00001 -0.00001 -0.00000 -3.13623 D16 -0.00279 0.00000 0.00003 0.00000 0.00003 -0.00277 D17 3.13429 0.00000 -0.00005 0.00000 -0.00005 3.13424 D18 -3.13707 0.00000 0.00002 0.00003 0.00006 -3.13701 D19 0.00002 0.00000 -0.00005 0.00003 -0.00002 -0.00000 D20 -0.82811 0.00000 0.00011 0.00039 0.00050 -0.82761 D21 -2.98144 0.00000 0.00014 0.00037 0.00051 -2.98093 D22 1.22478 0.00000 0.00015 0.00036 0.00050 1.22529 D23 2.30551 0.00000 0.00011 0.00035 0.00047 2.30597 D24 0.15217 0.00000 0.00014 0.00034 0.00048 0.15266 D25 -1.92479 -0.00000 0.00015 0.00032 0.00048 -1.92432 D26 -0.00535 -0.00000 -0.00008 -0.00002 -0.00010 -0.00545 D27 -3.13526 -0.00000 -0.00014 0.00005 -0.00009 -3.13535 D28 -0.00189 -0.00000 0.00020 -0.00000 0.00020 -0.00169 D29 -3.13777 -0.00000 -0.00002 -0.00005 -0.00007 -3.13784 D30 1.20840 0.00000 -0.00003 -0.00007 -0.00010 1.20830 D31 -1.29091 -0.00000 -0.00001 -0.00009 -0.00010 -1.29101 D32 -2.59542 0.00001 -0.00007 -0.00000 -0.00007 -2.59548 D33 -2.96573 -0.00000 -0.00006 -0.00008 -0.00014 -2.96587 D34 0.81815 -0.00000 -0.00005 -0.00010 -0.00015 0.81801 D35 -0.48636 0.00000 -0.00010 -0.00001 -0.00011 -0.48647 D36 -0.86343 -0.00000 -0.00003 -0.00008 -0.00011 -0.86354 D37 2.92046 -0.00001 -0.00002 -0.00010 -0.00012 2.92034 D38 1.61595 0.00000 -0.00008 -0.00001 -0.00008 1.61586 D39 -0.03984 -0.00000 0.00017 -0.00001 0.00016 -0.03968 D40 -2.56099 0.00001 -0.00004 0.00037 0.00032 -2.56067 D41 2.45060 0.00001 0.00014 0.00001 0.00015 2.45075 D42 -0.07054 0.00001 -0.00008 0.00039 0.00031 -0.07023 D43 0.07407 0.00001 -0.00025 0.00008 -0.00017 0.07390 D44 2.66999 -0.00000 0.00002 -0.00005 -0.00003 2.66996 D45 -2.39741 -0.00000 -0.00019 0.00003 -0.00016 -2.39757 D46 0.19851 -0.00001 0.00008 -0.00010 -0.00002 0.19849 D47 -2.87043 0.00000 -0.00034 0.00043 0.00008 -2.87035 D48 0.28615 0.00000 -0.00026 0.00046 0.00020 0.28635 D49 -0.28057 -0.00000 -0.00014 0.00006 -0.00008 -0.28065 D50 2.87602 -0.00000 -0.00006 0.00010 0.00004 2.87605 D51 2.29915 0.00001 -0.00036 0.00046 0.00010 2.29925 D52 -0.82745 0.00001 -0.00028 0.00049 0.00021 -0.82724 D53 0.06182 -0.00001 0.00042 -0.00040 0.00003 0.06185 D54 3.06698 -0.00001 0.00034 -0.00049 -0.00015 3.06683 D55 -2.48549 0.00000 0.00019 0.00000 0.00019 -2.48530 D56 0.51967 0.00000 0.00011 -0.00009 0.00002 0.51968 D57 1.22872 -0.00000 0.00044 -0.00033 0.00011 1.22883 D58 -2.04931 -0.00000 0.00036 -0.00042 -0.00006 -2.04938 D59 -0.20651 -0.00000 0.00014 -0.00015 -0.00001 -0.20652 D60 -2.55829 -0.00000 0.00021 -0.00021 0.00000 -2.55829 D61 2.32136 0.00001 -0.00009 0.00021 0.00012 2.32148 D62 -0.03042 0.00001 -0.00002 0.00015 0.00013 -0.03029 D63 3.13395 -0.00000 0.00008 -0.00007 0.00001 3.13396 D64 -0.21005 -0.00000 0.00007 -0.00006 0.00001 -0.21004 D65 -0.02274 -0.00000 0.00000 -0.00011 -0.00011 -0.02285 D66 2.91645 -0.00000 -0.00001 -0.00009 -0.00011 2.91634 D67 -2.83397 0.00000 0.00002 0.00004 0.00006 -2.83392 D68 0.50735 -0.00000 0.00010 0.00002 0.00012 0.50747 D69 0.50591 -0.00000 0.00004 0.00002 0.00006 0.50596 D70 -2.43595 -0.00000 0.00011 0.00001 0.00012 -2.43583 D71 -0.27022 0.00000 -0.00006 -0.00003 -0.00009 -0.27032 D72 2.65665 0.00000 -0.00013 -0.00002 -0.00015 2.65650 D73 2.74776 -0.00001 -0.00009 -0.00003 -0.00012 2.74764 D74 -0.25187 -0.00000 -0.00001 0.00007 0.00006 -0.25181 D75 -0.11337 -0.00000 0.00117 0.00030 0.00147 -0.11190 D76 3.01511 -0.00000 0.00124 0.00022 0.00146 3.01657 D77 1.20612 0.00000 0.00103 0.00035 0.00138 1.20750 D78 -1.94859 -0.00000 0.00109 0.00027 0.00137 -1.94722 D79 -2.73113 0.00001 0.00092 0.00043 0.00135 -2.72978 D80 0.39735 0.00000 0.00099 0.00035 0.00134 0.39869 D81 0.00821 0.00000 -0.00024 0.00003 -0.00021 0.00800 D82 -3.13959 0.00000 0.00000 0.00008 0.00008 -3.13951 D83 -3.13189 0.00000 -0.00074 0.00002 -0.00072 -3.13262 D84 0.00349 0.00000 -0.00050 0.00007 -0.00043 0.00306 D85 -3.05516 -0.00000 -0.00594 0.00011 -0.00583 -3.06099 D86 0.08774 -0.00000 -0.00588 0.00009 -0.00579 0.08195 D87 0.09291 -0.00000 -0.00619 0.00006 -0.00613 0.08677 D88 -3.04738 -0.00000 -0.00613 0.00003 -0.00609 -3.05347 D89 -3.13514 -0.00000 -0.00028 -0.00003 -0.00032 -3.13546 D90 0.01244 -0.00000 -0.00072 -0.00002 -0.00073 0.01171 D91 0.00515 -0.00000 -0.00034 -0.00001 -0.00036 0.00480 D92 -3.13045 -0.00000 -0.00078 0.00001 -0.00077 -3.13123 D93 3.13630 0.00000 0.00022 0.00003 0.00025 3.13655 D94 -0.00415 0.00000 0.00018 0.00003 0.00021 -0.00395 D95 -0.00401 0.00000 0.00028 0.00001 0.00029 -0.00373 D96 3.13872 0.00000 0.00024 0.00000 0.00024 3.13896 D97 -0.00263 0.00000 0.00018 0.00000 0.00018 -0.00244 D98 -3.14134 0.00000 -0.00004 0.00001 -0.00003 -3.14137 D99 3.13307 0.00000 0.00061 -0.00001 0.00060 3.13366 D100 -0.00565 0.00000 0.00039 -0.00000 0.00039 -0.00527 D101 -0.00109 -0.00000 0.00005 0.00001 0.00006 -0.00103 D102 -3.14105 0.00000 -0.00006 0.00002 -0.00004 -3.14109 D103 3.13764 0.00000 0.00027 -0.00000 0.00027 3.13791 D104 -0.00232 0.00000 0.00016 0.00001 0.00017 -0.00215 D105 0.00221 -0.00000 -0.00012 -0.00001 -0.00013 0.00208 D106 -3.14056 -0.00000 -0.00009 -0.00001 -0.00010 -3.14066 D107 -3.14102 -0.00000 -0.00001 -0.00002 -0.00003 -3.14105 D108 -0.00060 -0.00000 0.00002 -0.00002 -0.00000 -0.00060 D109 0.00037 -0.00000 -0.00005 0.00000 -0.00005 0.00033 D110 3.14081 0.00000 -0.00001 0.00001 -0.00000 3.14081 D111 -3.14004 0.00000 -0.00008 0.00000 -0.00007 -3.14011 D112 0.00040 0.00000 -0.00004 0.00001 -0.00003 0.00037 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.018745 0.000006 NO RMS Displacement 0.003247 0.000004 NO Predicted change in Energy=-4.478721D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648551 5.299985 7.297548 2 9 0 -1.111524 7.920464 3.844255 3 9 0 3.889043 9.620482 3.885436 4 8 0 3.115850 5.624061 4.903724 5 1 0 3.257122 5.387432 3.965426 6 7 0 5.254433 7.458889 0.949667 7 7 0 4.348114 6.054301 2.457127 8 7 0 4.950700 7.088975 3.081496 9 7 0 2.054764 7.542303 8.479307 10 7 0 -0.392830 9.414990 15.445169 11 6 0 4.553458 6.322086 1.180142 12 6 0 5.482602 7.915574 2.169424 13 6 0 4.940017 7.173144 4.533955 14 6 0 3.540522 6.926546 5.063355 15 6 0 2.420019 8.004743 4.927643 16 6 0 1.064160 7.508550 4.595965 17 6 0 0.117560 8.359373 4.156144 18 6 0 0.345994 9.790589 4.257913 19 6 0 1.633540 10.179869 4.203938 20 6 0 2.659006 9.344070 4.366270 21 6 0 3.076530 7.577106 6.296867 22 6 0 2.297320 6.917117 7.365103 23 6 0 1.010495 5.521872 8.872819 24 6 0 1.324448 6.764652 9.351321 25 6 0 0.953408 7.318328 10.667399 26 6 0 0.295114 6.536461 11.626204 27 6 0 -0.054343 7.070775 12.856007 28 6 0 0.256827 8.405385 13.143446 29 6 0 0.917444 9.196179 12.197160 30 6 0 1.261226 8.651118 10.969091 31 6 0 -0.103089 8.964488 14.418457 32 1 0 4.184631 5.675517 0.397139 33 1 0 6.010885 8.819043 2.437527 34 1 0 0.835170 6.457714 4.723268 35 1 0 -0.485620 10.426426 4.556545 36 1 0 3.703610 8.371380 6.689573 37 1 0 0.446899 4.733005 9.348966 38 1 0 0.055434 5.499487 11.418024 39 1 0 -0.563309 6.462202 13.594784 40 1 0 1.156157 10.228620 12.426551 41 1 0 1.772330 9.254173 10.228274 42 1 0 5.327013 8.147781 4.820199 43 1 0 5.585317 6.390744 4.942374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139081 0.000000 3 F 5.943821 5.281802 0.000000 4 O 2.826373 4.926118 4.195965 0.000000 5 H 3.701105 5.051337 4.280705 0.977933 0.000000 6 N 7.613070 7.008360 3.893008 4.855378 4.168332 7 N 5.593416 5.934167 3.868910 2.772980 1.977358 8 N 5.646217 6.166340 2.860413 2.972064 2.558279 9 N 2.567013 5.626019 5.365358 4.194085 5.144342 10 N 9.353301 11.718845 12.328994 11.738997 12.701490 11 C 6.848783 6.460986 4.317346 4.052038 3.211210 12 C 6.916568 6.803498 2.896694 4.281232 3.817052 13 C 4.688275 6.136394 2.741275 2.421564 2.518755 14 C 3.349160 4.910765 2.960786 1.379237 1.911709 15 C 3.677951 3.694946 2.419678 2.480404 2.911515 16 C 3.538053 2.338449 3.597927 2.802757 3.115413 17 C 4.644589 1.341851 3.985946 4.126809 4.327315 18 C 5.576877 2.406832 3.566633 5.044713 5.286587 19 C 5.777882 3.573466 2.345560 4.841728 5.065605 20 C 5.095884 4.063994 1.349295 3.786296 4.021617 21 C 2.868060 4.865490 3.263520 2.399329 3.203576 22 C 1.743727 5.002329 4.685067 2.898340 3.849540 23 C 1.714010 5.961767 7.068143 4.494072 5.398881 24 C 2.543281 6.131691 6.678983 4.928609 5.885560 25 C 3.989089 7.154145 7.740342 6.384876 7.345195 26 C 4.700844 8.028252 9.074526 7.347161 8.293448 27 C 6.077171 9.113247 10.125337 8.682276 9.635448 28 C 6.764239 9.411826 10.018992 9.154387 10.116613 29 C 6.302463 8.689947 8.837149 8.413515 9.367074 30 C 4.986015 7.545004 7.617300 7.027900 7.980386 31 C 8.197815 10.673362 11.283261 10.585375 11.547822 32 H 7.361275 6.706092 5.274309 4.631873 3.698100 33 H 7.418458 7.315397 2.690902 4.967018 4.657643 34 H 2.937489 2.588807 4.475624 2.434963 2.754211 35 H 6.192591 2.679358 4.498623 6.012805 6.304680 36 H 3.745179 5.611121 3.075359 3.329036 4.065006 37 H 2.444126 6.549077 8.098516 5.260937 6.108038 38 H 4.422233 8.036472 9.403140 7.198456 8.112001 39 H 6.774825 9.874202 11.138654 9.474873 10.415150 40 H 7.130257 9.172009 8.988278 9.035225 9.972050 41 H 4.923422 7.130995 6.696735 6.582826 7.508632 42 H 5.270511 6.516050 2.260617 3.356394 3.554520 43 H 4.715370 6.956550 3.798114 2.586032 2.716901 6 7 8 9 10 6 N 0.000000 7 N 2.250937 0.000000 8 N 2.184900 1.350370 0.000000 9 N 8.181707 6.613642 6.142338 0.000000 10 N 15.679206 14.228844 13.668360 7.617145 0.000000 11 C 1.355288 1.320820 2.088317 7.810903 15.411775 12 C 1.322282 2.198676 1.340918 7.190552 14.595011 13 C 3.609380 2.432154 1.454934 4.901711 12.349888 14 C 4.488130 2.864514 2.437776 3.775627 11.377420 15 C 4.914892 3.691237 3.263624 3.600219 10.978126 16 C 5.554849 4.180170 4.192238 4.007840 11.111371 17 C 6.122077 5.108581 5.111558 4.807297 11.349754 18 C 6.361925 5.763648 5.466808 5.078863 11.217916 19 C 5.577175 5.238375 4.670873 5.041128 11.447991 20 C 4.686505 4.161790 3.462364 4.530844 11.491768 21 C 5.774927 4.321974 3.753584 2.410034 9.955185 22 C 7.084903 5.388732 5.041750 1.300439 8.874894 23 C 9.194530 7.251502 7.177775 2.308136 7.766689 24 C 9.301319 7.561551 7.250213 1.377864 6.863550 25 C 10.627930 8.973870 8.577696 2.459857 5.388454 26 C 11.808225 10.036496 9.746373 3.743133 4.831530 27 C 13.042035 11.338057 10.981432 4.881206 3.509085 28 C 13.212122 11.681765 11.180707 5.072640 2.596013 29 C 12.179234 10.793940 10.188365 4.225072 3.509168 30 C 10.851542 9.419441 8.846845 2.838696 4.832668 31 C 14.573200 13.090294 12.553287 6.477070 1.158033 32 H 2.151784 2.100894 3.128978 8.564034 16.167252 33 H 2.153130 3.226297 2.128808 7.333762 14.510736 34 H 5.896804 4.199870 4.475656 4.095311 11.189845 35 H 7.400274 6.847482 6.547360 5.491792 10.935893 36 H 6.015332 4.868043 4.027160 2.570838 9.722675 37 H 10.054405 8.028870 8.069449 3.351670 7.732387 38 H 11.851385 9.951512 9.797336 4.099570 5.634714 39 H 13.954873 12.179321 11.888076 5.847138 3.488831 40 H 12.497446 11.269558 10.563426 4.858449 3.489042 41 H 10.071775 8.790027 8.115821 2.463565 5.650643 42 H 3.932030 3.305301 2.070210 4.946038 12.133112 43 H 4.146339 2.796483 2.086416 5.128429 12.457648 11 12 13 14 15 11 C 0.000000 12 C 2.093130 0.000000 13 C 3.481636 2.537047 0.000000 14 C 4.058417 3.622801 1.516464 0.000000 15 C 4.628895 4.122517 2.682712 1.560915 0.000000 16 C 5.025012 5.057312 3.890837 2.586416 1.481409 17 C 5.717019 5.738265 4.980559 3.820038 2.454035 18 C 6.261464 5.853392 5.294550 4.365373 2.817687 19 C 5.705414 4.907296 4.481306 3.867724 2.423524 20 C 4.782546 3.852198 3.153420 2.665975 1.471751 21 C 5.471495 4.789523 2.596850 1.469717 1.577547 22 C 6.610443 6.175599 3.881339 2.616043 2.671927 23 C 8.507068 8.406251 6.082235 4.783948 4.869889 24 C 8.797189 8.378216 6.037070 4.829476 4.723031 25 C 10.196122 9.648102 7.316643 6.184817 5.963799 26 C 11.282715 10.873945 8.501793 7.331837 7.179261 27 C 12.574505 12.065426 9.706218 8.583081 8.357853 28 C 12.881064 12.164612 9.877956 8.846326 8.505252 29 C 11.952225 11.092164 8.888109 7.932399 7.518186 30 C 10.587101 9.787501 7.558366 6.561026 6.185442 31 C 14.280010 13.503295 11.240339 10.244366 9.867255 32 H 1.080360 3.137448 4.463938 4.873759 5.391162 33 H 3.152762 1.080378 2.872412 4.071758 4.445006 34 H 5.137879 5.499645 4.171025 2.766657 2.224143 35 H 7.323797 6.900898 6.326286 5.358715 3.800657 36 H 5.939333 4.878967 2.758834 2.181451 2.210526 37 H 9.280016 9.329142 7.023299 5.722638 5.843421 38 H 11.212631 10.992189 8.605271 7.386755 7.347966 39 H 13.428487 13.007851 10.625002 9.478519 9.295106 40 H 12.380807 11.370003 9.270739 8.414603 7.923168 41 H 9.909617 8.972348 6.840336 5.934707 5.484274 42 H 4.145065 2.665471 1.087023 2.177635 2.912494 43 H 3.901774 3.166214 1.093328 2.117287 3.553072 16 17 18 19 20 16 C 0.000000 17 C 1.346623 0.000000 18 C 2.416142 1.452899 0.000000 19 C 2.759316 2.369532 1.346189 0.000000 20 C 2.442423 2.733629 2.358207 1.332851 0.000000 21 C 2.635792 3.734988 4.063578 3.638262 2.650225 22 C 3.088463 4.138704 4.660380 4.591200 3.874779 23 C 4.716063 5.576358 6.321460 6.624468 6.134800 24 C 4.820222 5.566828 6.004704 6.185046 5.769330 25 C 6.075422 6.646718 6.896559 7.101220 6.834978 26 C 7.138673 7.691316 8.055039 8.375909 8.134943 27 C 8.346915 8.796457 9.026897 9.347391 9.198139 28 C 8.632238 8.988499 8.993299 9.217317 9.148246 29 C 7.787669 8.123915 7.981950 8.085298 8.023575 30 C 6.477734 6.914430 6.868475 6.945718 6.784631 31 C 9.998178 10.282505 10.203958 10.432134 10.431668 32 H 5.543239 6.154207 6.824553 6.425649 5.616032 33 H 5.553948 6.155990 6.028987 4.912556 3.902665 34 H 1.083004 2.110190 3.400574 3.842074 3.432911 35 H 3.304145 2.190172 1.088601 2.162397 3.331121 36 H 3.477696 4.390690 4.381862 3.705969 2.726731 37 H 5.538563 6.342272 7.176918 7.586024 7.140210 38 H 7.182920 7.804980 8.352555 8.742965 8.443141 39 H 9.204468 9.651465 9.954002 10.336110 10.190875 40 H 8.290073 8.542388 8.220394 8.236603 8.246764 41 H 5.938991 6.356862 6.161769 6.096623 5.929365 42 H 4.316343 5.255867 5.274991 4.260388 2.958957 43 H 4.670155 5.864300 6.283146 5.524427 4.197300 21 22 23 24 25 21 C 0.000000 22 C 1.477796 0.000000 23 C 3.889475 2.424013 0.000000 24 C 3.613801 2.216932 1.368222 0.000000 25 C 4.865816 3.587789 2.539887 1.475225 0.000000 26 C 6.100906 4.723422 3.020313 2.507328 1.401419 27 C 7.285675 5.975279 4.404402 3.778571 2.422158 28 C 7.450665 6.306171 5.207774 4.267556 2.792441 29 C 6.488182 5.517876 4.955848 3.765206 2.422352 30 C 5.126257 4.131462 3.774838 2.485947 1.400750 31 C 8.831479 7.726803 6.621613 5.705524 4.230421 32 H 6.296882 7.325028 9.051846 9.462782 10.891183 33 H 5.004733 6.456693 8.791372 8.601381 9.775531 34 H 2.958538 3.054214 4.257383 4.663955 6.007273 35 H 4.882239 5.286587 6.702479 6.298794 7.005256 36 H 1.085504 2.132808 4.487664 3.914956 4.949306 37 H 4.931448 3.482832 1.080124 2.213072 2.945965 38 H 6.298394 4.843748 2.718586 2.735380 2.162863 39 H 8.231101 6.870158 5.065375 4.654254 3.406312 40 H 6.949200 6.155206 5.899466 4.635131 3.406688 41 H 4.468720 3.732987 4.043231 2.677192 2.147314 42 H 2.751526 4.143683 6.476995 6.201987 7.348889 43 H 3.088060 4.117961 6.093630 6.142769 7.422324 26 27 28 29 30 26 C 0.000000 27 C 1.385650 0.000000 28 C 2.407564 1.400226 0.000000 29 C 2.790588 2.428125 1.399009 0.000000 30 C 2.415977 2.790817 2.407700 1.386878 0.000000 31 C 3.721633 2.455560 1.437981 2.455469 3.722590 32 H 11.914759 13.234011 13.614263 12.740097 11.365152 33 H 11.059476 12.181467 12.161290 11.015253 9.766014 34 H 6.924478 8.204177 8.661830 7.960215 6.633465 35 H 8.106877 8.962559 8.852723 7.865183 6.879240 36 H 6.273364 7.337485 7.316689 6.227080 4.935359 37 H 2.908832 4.244496 5.283992 5.315406 4.317354 38 H 1.084482 2.132790 3.385541 3.875003 3.404153 39 H 2.148886 1.084066 2.156916 3.408901 3.874861 40 H 3.874788 3.409066 2.155671 1.084223 2.150288 41 H 3.394456 3.874137 3.393437 2.147255 1.083379 42 H 8.616152 9.731040 9.749338 8.658117 7.388697 43 H 8.525319 9.741344 9.985447 9.071461 7.754248 31 32 33 34 35 31 C 0.000000 32 H 15.026617 0.000000 33 H 13.451561 4.168949 0.000000 34 H 10.057879 5.526854 6.130947 0.000000 35 H 9.977019 7.853855 7.019863 4.186043 0.000000 36 H 8.635877 6.862491 4.858376 3.969436 5.130563 37 H 6.626286 9.746496 9.768400 4.952016 7.500129 38 H 4.586279 11.770351 11.275467 6.807785 8.464476 39 H 2.674261 14.047763 13.162792 8.981067 9.869695 40 H 2.674214 13.213976 11.195351 8.582734 8.041863 41 H 4.599863 10.736722 8.879776 6.245282 6.216191 42 H 11.058009 5.194284 2.568151 4.800248 6.248875 43 H 11.348050 4.809640 3.514542 4.755668 7.300127 36 37 38 39 40 36 H 0.000000 37 H 5.560244 0.000000 38 H 6.626854 2.240923 0.000000 39 H 8.338674 4.694423 2.459258 0.000000 40 H 6.546126 6.338482 4.959175 4.302003 0.000000 41 H 4.126932 4.792797 4.296615 4.958195 2.482264 42 H 2.485960 7.482376 8.850667 10.701888 8.920904 43 H 3.242906 6.969181 8.562007 10.614843 9.505769 41 42 43 41 H 0.000000 42 H 6.565604 0.000000 43 H 7.118906 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278383 0.0637859 0.0619121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4734776553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.005642 -0.003893 0.002619 Rot= 1.000000 0.000079 -0.000022 -0.000210 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 2333 1823. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3276 2678. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387515 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016651 0.000009218 -0.000001464 2 9 0.000001150 0.000008819 -0.000001201 3 9 0.000011762 -0.000002650 -0.000001494 4 8 -0.000005536 0.000013011 0.000018435 5 1 0.000002809 0.000004353 -0.000003629 6 7 -0.000015901 -0.000008184 0.000019460 7 7 -0.000007217 0.000011578 -0.000007947 8 7 0.000012333 0.000000544 0.000012091 9 7 0.000011464 0.000009634 0.000001649 10 7 -0.000004453 -0.000004604 0.000012921 11 6 0.000017713 -0.000000050 -0.000036942 12 6 -0.000000371 0.000020222 -0.000014692 13 6 0.000014439 0.000012786 0.000002363 14 6 -0.000005310 -0.000065684 0.000006056 15 6 0.000008290 0.000056727 0.000041874 16 6 0.000013982 -0.000014806 -0.000001934 17 6 -0.000001873 -0.000008200 -0.000001198 18 6 -0.000008680 0.000031000 -0.000000761 19 6 0.000000065 -0.000029835 0.000015452 20 6 -0.000010047 -0.000006273 -0.000015286 21 6 -0.000009779 0.000010478 -0.000049478 22 6 -0.000010482 -0.000002892 -0.000003991 23 6 -0.000021244 -0.000012158 0.000015296 24 6 0.000002346 -0.000009871 -0.000006933 25 6 -0.000003881 -0.000016131 -0.000002204 26 6 -0.000011755 -0.000013519 0.000018174 27 6 -0.000002867 -0.000028820 -0.000013568 28 6 -0.000004339 0.000008840 0.000019108 29 6 0.000009532 0.000000394 -0.000018922 30 6 0.000006223 0.000037332 0.000016906 31 6 0.000010774 -0.000005499 -0.000033221 32 1 -0.000001830 0.000000161 0.000006262 33 1 0.000003317 -0.000006265 0.000002461 34 1 -0.000001248 0.000006851 0.000003051 35 1 -0.000004846 -0.000003075 -0.000004440 36 1 0.000001659 -0.000010370 0.000004796 37 1 -0.000000613 -0.000002175 -0.000004342 38 1 0.000000277 0.000002541 -0.000001337 39 1 -0.000000666 -0.000004455 -0.000001648 40 1 0.000000650 0.000000119 -0.000000319 41 1 -0.000003268 -0.000002640 0.000007121 42 1 0.000000325 0.000002182 -0.000000765 43 1 -0.000009556 0.000011367 0.000004238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065684 RMS 0.000014812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030800 RMS 0.000007664 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.43D-08 DEPred=-4.48D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.27D-02 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00175 0.00276 0.00855 0.01067 Eigenvalues --- 0.01344 0.01456 0.01551 0.01684 0.01786 Eigenvalues --- 0.01805 0.01868 0.01874 0.02025 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02334 0.02382 Eigenvalues --- 0.02428 0.02489 0.02523 0.02535 0.02582 Eigenvalues --- 0.02876 0.03228 0.04546 0.04715 0.05654 Eigenvalues --- 0.05796 0.05912 0.06448 0.06771 0.06931 Eigenvalues --- 0.08526 0.09008 0.09429 0.10312 0.12518 Eigenvalues --- 0.13001 0.15220 0.15813 0.15863 0.15981 Eigenvalues --- 0.15999 0.16002 0.16008 0.16074 0.16214 Eigenvalues --- 0.16456 0.16933 0.17770 0.20490 0.21065 Eigenvalues --- 0.22007 0.22470 0.22871 0.22957 0.23703 Eigenvalues --- 0.23821 0.24111 0.24310 0.24568 0.24823 Eigenvalues --- 0.24997 0.25262 0.26036 0.26848 0.27562 Eigenvalues --- 0.29736 0.30200 0.30564 0.31222 0.32548 Eigenvalues --- 0.33331 0.33938 0.34415 0.34757 0.34971 Eigenvalues --- 0.35021 0.35146 0.35238 0.35296 0.35420 Eigenvalues --- 0.35433 0.35467 0.35571 0.35703 0.35892 Eigenvalues --- 0.35987 0.36164 0.37023 0.40112 0.41918 Eigenvalues --- 0.42483 0.43441 0.45732 0.45992 0.46623 Eigenvalues --- 0.46815 0.47753 0.48217 0.48804 0.50390 Eigenvalues --- 0.50695 0.51728 0.51905 0.53522 0.54346 Eigenvalues --- 0.55021 0.56872 0.58271 0.59623 0.64015 Eigenvalues --- 0.66210 0.70072 1.30108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.67396913D-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: 1.63078 -0.99735 0.36657 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079308 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00001 -0.00001 -0.00001 -0.00002 3.29515 R2 3.23901 0.00001 0.00001 0.00001 0.00002 3.23903 R3 2.53573 -0.00000 0.00000 0.00000 0.00000 2.53574 R4 2.54980 0.00001 -0.00000 0.00000 0.00000 2.54980 R5 1.84803 0.00000 0.00001 0.00000 0.00002 1.84804 R6 2.60638 -0.00002 -0.00000 -0.00002 -0.00002 2.60636 R7 2.56112 -0.00001 -0.00001 -0.00001 -0.00002 2.56110 R8 2.49875 0.00000 0.00000 -0.00000 0.00000 2.49875 R9 2.55183 0.00001 0.00001 0.00001 0.00001 2.55184 R10 2.49599 0.00001 0.00000 0.00001 0.00001 2.49600 R11 2.53397 0.00001 -0.00000 0.00001 0.00001 2.53398 R12 2.74943 0.00002 0.00000 0.00002 0.00002 2.74944 R13 2.45747 0.00000 -0.00001 0.00000 -0.00001 2.45747 R14 2.60379 0.00002 0.00001 0.00001 0.00002 2.60381 R15 2.18837 0.00001 -0.00000 0.00000 0.00000 2.18837 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04162 -0.00000 0.00000 -0.00001 -0.00001 2.04161 R18 2.86570 0.00002 -0.00000 0.00001 0.00001 2.86571 R19 2.05418 0.00000 -0.00000 0.00000 -0.00000 2.05418 R20 2.06609 -0.00001 -0.00000 -0.00001 -0.00001 2.06608 R21 2.94970 0.00001 0.00005 0.00005 0.00010 2.94980 R22 2.77736 -0.00001 -0.00001 0.00001 0.00001 2.77737 R23 2.79946 0.00000 -0.00001 0.00003 0.00002 2.79948 R24 2.78121 -0.00002 0.00001 0.00002 0.00003 2.78124 R25 2.98113 -0.00001 -0.00005 -0.00013 -0.00018 2.98095 R26 2.54475 0.00001 0.00001 0.00000 0.00001 2.54476 R27 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R28 2.74558 0.00000 -0.00002 0.00003 0.00002 2.74560 R29 2.54393 -0.00000 -0.00000 -0.00004 -0.00004 2.54389 R30 2.05716 -0.00000 0.00000 -0.00001 -0.00000 2.05715 R31 2.51872 -0.00001 -0.00001 -0.00004 -0.00005 2.51868 R32 2.79263 0.00001 0.00001 0.00002 0.00004 2.79267 R33 2.05131 -0.00001 0.00000 -0.00000 -0.00000 2.05130 R34 2.58557 0.00001 0.00000 0.00000 0.00000 2.58557 R35 2.04114 -0.00000 0.00000 0.00000 0.00000 2.04114 R36 2.78777 0.00000 0.00001 -0.00000 0.00001 2.78778 R37 2.64830 0.00001 0.00001 0.00001 0.00001 2.64831 R38 2.64703 0.00003 0.00001 0.00002 0.00003 2.64707 R39 2.61850 -0.00002 -0.00001 -0.00001 -0.00003 2.61847 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00001 2.04937 R41 2.64604 0.00002 0.00001 0.00002 0.00003 2.64607 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00001 -0.00000 0.00001 0.00001 2.64375 R44 2.71739 -0.00002 -0.00000 -0.00002 -0.00003 2.71736 R45 2.62082 -0.00002 -0.00001 -0.00002 -0.00002 2.62080 R46 2.04888 0.00000 0.00000 0.00000 0.00001 2.04889 R47 2.04729 -0.00001 -0.00000 -0.00001 -0.00001 2.04728 A1 1.55364 0.00001 0.00001 0.00002 0.00003 1.55367 A2 1.87033 -0.00001 -0.00001 -0.00000 -0.00001 1.87032 A3 1.79474 0.00001 0.00003 0.00002 0.00005 1.79479 A4 1.79497 0.00001 0.00002 0.00002 0.00003 1.79501 A5 1.91223 -0.00001 0.00000 -0.00001 -0.00001 1.91222 A6 2.09744 0.00001 0.00001 0.00001 0.00002 2.09746 A7 2.27349 0.00000 -0.00001 -0.00000 -0.00001 2.27348 A8 1.94956 -0.00001 0.00001 -0.00001 0.00001 1.94957 A9 1.99861 -0.00001 -0.00003 -0.00002 -0.00005 1.99856 A10 2.15954 0.00001 0.00002 0.00003 0.00005 2.15959 A11 2.12504 -0.00000 0.00001 -0.00001 -0.00000 2.12503 A12 1.92420 -0.00000 -0.00002 -0.00001 -0.00002 1.92417 A13 2.21694 0.00000 -0.00000 0.00001 0.00000 2.21695 A14 2.14203 -0.00000 0.00002 -0.00000 0.00002 2.14205 A15 1.92397 0.00002 -0.00002 0.00004 0.00002 1.92399 A16 1.88824 -0.00001 -0.00000 -0.00001 -0.00001 1.88823 A17 1.90412 0.00000 0.00001 0.00001 0.00003 1.90415 A18 1.96322 -0.00000 0.00002 -0.00000 0.00001 1.96323 A19 1.87330 -0.00001 -0.00001 -0.00003 -0.00004 1.87327 A20 1.91042 0.00000 0.00000 -0.00001 -0.00001 1.91041 A21 1.97938 0.00002 -0.00002 0.00004 0.00003 1.97941 A22 2.00558 0.00000 -0.00001 0.00003 0.00002 2.00560 A23 2.00198 -0.00001 0.00003 0.00001 0.00004 2.00202 A24 2.11742 -0.00001 0.00002 -0.00000 0.00001 2.11743 A25 2.10873 -0.00000 0.00001 -0.00006 -0.00005 2.10869 A26 2.03210 -0.00001 -0.00005 -0.00005 -0.00011 2.03199 A27 2.14741 0.00000 -0.00005 -0.00005 -0.00010 2.14732 A28 1.94769 -0.00000 0.00002 -0.00003 -0.00002 1.94767 A29 2.07650 -0.00001 -0.00001 0.00001 -0.00000 2.07650 A30 2.10618 0.00001 0.00008 0.00013 0.00021 2.10639 A31 2.10003 0.00000 0.00001 0.00002 0.00003 2.10006 A32 2.08541 0.00000 -0.00000 -0.00001 -0.00001 2.08540 A33 2.09765 -0.00000 -0.00001 -0.00002 -0.00002 2.09763 A34 2.10961 0.00001 -0.00000 0.00001 0.00001 2.10962 A35 2.07431 -0.00001 0.00000 -0.00001 -0.00001 2.07430 A36 2.08173 0.00000 -0.00000 0.00001 0.00000 2.08173 A37 2.01798 -0.00002 -0.00000 -0.00011 -0.00011 2.01786 A38 2.06516 0.00000 0.00001 0.00003 0.00005 2.06521 A39 2.18065 0.00002 -0.00001 0.00006 0.00006 2.18071 A40 2.15274 0.00002 0.00002 0.00016 0.00018 2.15292 A41 2.06052 -0.00001 0.00000 0.00003 0.00003 2.06055 A42 2.12882 0.00001 0.00001 0.00004 0.00005 2.12887 A43 2.08538 -0.00000 -0.00001 -0.00009 -0.00010 2.08529 A44 2.18396 -0.00001 -0.00001 -0.00003 -0.00005 2.18392 A45 2.03213 0.00000 -0.00001 -0.00002 -0.00004 2.03209 A46 2.12826 0.00000 -0.00005 0.00004 -0.00002 2.12824 A47 1.93484 -0.00000 0.00001 0.00007 0.00008 1.93493 A48 1.94967 0.00000 0.00003 -0.00003 -0.00000 1.94967 A49 1.99286 -0.00000 -0.00001 -0.00001 -0.00002 1.99285 A50 2.19242 -0.00001 -0.00001 -0.00001 -0.00002 2.19240 A51 2.09784 0.00001 0.00002 0.00001 0.00003 2.09787 A52 1.93220 -0.00001 -0.00001 -0.00003 -0.00004 1.93216 A53 2.09999 0.00000 -0.00003 -0.00000 -0.00004 2.09995 A54 2.25100 0.00001 0.00004 0.00003 0.00007 2.25107 A55 1.99647 0.00001 -0.00001 0.00002 0.00002 1.99649 A56 2.07840 0.00000 -0.00002 0.00000 -0.00002 2.07839 A57 2.20830 -0.00001 0.00002 -0.00002 0.00000 2.20830 A58 2.11661 -0.00001 0.00001 -0.00003 -0.00002 2.11659 A59 2.08746 0.00000 -0.00000 0.00001 0.00001 2.08747 A60 2.07912 0.00001 -0.00001 0.00001 0.00001 2.07913 A61 2.10662 -0.00000 0.00000 -0.00001 -0.00000 2.10662 A62 2.10128 0.00000 0.00001 -0.00001 0.00000 2.10128 A63 2.07527 0.00000 -0.00002 0.00002 0.00000 2.07527 A64 2.08711 -0.00000 0.00000 -0.00001 -0.00000 2.08711 A65 2.10223 0.00000 0.00000 0.00000 0.00000 2.10224 A66 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10001 0.00001 -0.00001 0.00001 0.00001 2.10001 A68 2.09092 -0.00000 0.00000 -0.00001 -0.00001 2.09091 A69 2.09226 -0.00001 0.00000 -0.00001 -0.00000 2.09226 A70 2.08730 -0.00000 0.00000 -0.00001 -0.00000 2.08730 A71 2.09337 0.00000 -0.00000 0.00001 0.00000 2.09338 A72 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 -0.00001 -0.00001 2.10619 A74 2.07834 0.00001 0.00000 0.00001 0.00001 2.07835 A75 2.09865 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14183 -0.00001 -0.00004 -0.00007 -0.00011 3.14173 A77 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 D1 0.00844 0.00001 0.00000 0.00006 0.00006 0.00850 D2 3.13760 0.00000 -0.00001 -0.00002 -0.00004 3.13756 D3 -0.00889 -0.00001 0.00003 -0.00006 -0.00004 -0.00893 D4 3.13183 -0.00000 0.00014 -0.00001 0.00013 3.13196 D5 -0.89837 0.00000 -0.00013 0.00008 -0.00005 -0.89842 D6 1.64371 0.00000 -0.00013 0.00017 0.00004 1.64375 D7 2.86343 -0.00000 -0.00016 0.00011 -0.00005 2.86338 D8 -0.00679 0.00001 0.00001 0.00002 0.00003 -0.00676 D9 3.13460 -0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00550 -0.00000 -0.00001 -0.00000 -0.00001 0.00549 D11 -3.13126 -0.00001 -0.00000 -0.00007 -0.00007 -3.13133 D12 -0.00139 0.00000 0.00000 0.00003 0.00003 -0.00136 D13 3.13371 0.00000 -0.00001 -0.00002 -0.00004 3.13368 D14 0.00517 -0.00001 -0.00001 -0.00003 -0.00004 0.00513 D15 -3.13623 -0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00277 -0.00000 0.00000 -0.00002 -0.00001 -0.00278 D17 3.13424 0.00000 -0.00000 0.00005 0.00005 3.13429 D18 -3.13701 -0.00000 0.00002 0.00004 0.00006 -3.13695 D19 -0.00000 0.00000 0.00002 0.00011 0.00012 0.00012 D20 -0.82761 0.00000 0.00018 0.00004 0.00022 -0.82739 D21 -2.98093 0.00000 0.00017 0.00003 0.00020 -2.98073 D22 1.22529 0.00000 0.00016 0.00004 0.00021 1.22549 D23 2.30597 0.00000 0.00016 -0.00002 0.00014 2.30611 D24 0.15266 -0.00000 0.00015 -0.00003 0.00012 0.15277 D25 -1.92432 0.00000 0.00014 -0.00002 0.00012 -1.92420 D26 -0.00545 -0.00000 -0.00003 -0.00004 -0.00007 -0.00552 D27 -3.13535 -0.00000 -0.00001 0.00004 0.00002 -3.13533 D28 -0.00169 -0.00000 0.00005 -0.00001 0.00004 -0.00165 D29 -3.13784 -0.00000 -0.00002 -0.00004 -0.00006 -3.13790 D30 1.20830 0.00000 0.00000 -0.00012 -0.00012 1.20818 D31 -1.29101 -0.00000 0.00002 -0.00023 -0.00021 -1.29122 D32 -2.59548 0.00001 0.00004 -0.00012 -0.00008 -2.59556 D33 -2.96587 0.00000 -0.00000 -0.00011 -0.00011 -2.96598 D34 0.81801 -0.00000 0.00001 -0.00022 -0.00020 0.81780 D35 -0.48647 0.00001 0.00004 -0.00011 -0.00007 -0.48653 D36 -0.86354 -0.00000 0.00000 -0.00014 -0.00014 -0.86368 D37 2.92034 -0.00001 0.00002 -0.00025 -0.00023 2.92010 D38 1.61586 0.00000 0.00004 -0.00014 -0.00010 1.61577 D39 -0.03968 -0.00001 0.00001 -0.00006 -0.00005 -0.03973 D40 -2.56067 -0.00000 0.00016 0.00019 0.00035 -2.56032 D41 2.45075 0.00001 -0.00001 0.00005 0.00005 2.45080 D42 -0.07023 0.00001 0.00014 0.00031 0.00044 -0.06979 D43 0.07390 0.00000 -0.00001 0.00008 0.00006 0.07397 D44 2.66996 -0.00000 -0.00000 -0.00012 -0.00012 2.66984 D45 -2.39757 -0.00001 -0.00004 0.00006 0.00002 -2.39755 D46 0.19849 -0.00002 -0.00003 -0.00013 -0.00016 0.19833 D47 -2.87035 -0.00000 0.00021 0.00017 0.00039 -2.86996 D48 0.28635 -0.00000 0.00024 0.00017 0.00041 0.28676 D49 -0.28065 -0.00000 0.00007 -0.00006 0.00001 -0.28064 D50 2.87605 -0.00000 0.00010 -0.00007 0.00003 2.87608 D51 2.29925 0.00001 0.00024 0.00016 0.00041 2.29966 D52 -0.82724 0.00001 0.00027 0.00016 0.00043 -0.82681 D53 0.06185 -0.00000 -0.00024 -0.00007 -0.00030 0.06154 D54 3.06683 -0.00000 -0.00025 -0.00018 -0.00043 3.06640 D55 -2.48530 0.00000 -0.00008 0.00018 0.00010 -2.48520 D56 0.51968 0.00000 -0.00009 0.00007 -0.00002 0.51966 D57 1.22883 -0.00000 -0.00022 -0.00000 -0.00022 1.22860 D58 -2.04938 -0.00000 -0.00023 -0.00012 -0.00035 -2.04973 D59 -0.20652 0.00000 -0.00008 -0.00003 -0.00011 -0.20663 D60 -2.55829 -0.00000 -0.00008 -0.00011 -0.00019 -2.55848 D61 2.32148 0.00001 0.00008 0.00016 0.00024 2.32172 D62 -0.03029 0.00001 0.00008 0.00008 0.00016 -0.03013 D63 3.13396 -0.00000 -0.00002 -0.00002 -0.00004 3.13391 D64 -0.21004 -0.00000 -0.00004 -0.00000 -0.00004 -0.21007 D65 -0.02285 -0.00000 -0.00005 -0.00002 -0.00007 -0.02291 D66 2.91634 -0.00000 -0.00006 0.00000 -0.00006 2.91628 D67 -2.83392 -0.00000 -0.00001 0.00003 0.00001 -2.83391 D68 0.50747 -0.00000 -0.00002 0.00008 0.00006 0.50753 D69 0.50596 -0.00000 0.00000 0.00000 0.00000 0.50597 D70 -2.43583 -0.00000 -0.00000 0.00006 0.00005 -2.43578 D71 -0.27032 0.00000 -0.00002 0.00002 -0.00000 -0.27032 D72 2.65650 0.00000 -0.00001 -0.00004 -0.00006 2.65644 D73 2.74764 -0.00001 0.00006 -0.00018 -0.00012 2.74751 D74 -0.25181 -0.00000 0.00007 -0.00006 0.00001 -0.25180 D75 -0.11190 -0.00000 0.00043 -0.00014 0.00030 -0.11160 D76 3.01657 -0.00001 0.00042 -0.00022 0.00019 3.01676 D77 1.20750 0.00000 0.00044 -0.00007 0.00037 1.20786 D78 -1.94722 -0.00000 0.00042 -0.00016 0.00027 -1.94695 D79 -2.72978 0.00000 0.00044 0.00004 0.00048 -2.72930 D80 0.39869 0.00000 0.00042 -0.00004 0.00038 0.39907 D81 0.00800 0.00000 -0.00005 0.00005 0.00001 0.00801 D82 -3.13951 0.00000 0.00003 0.00009 0.00012 -3.13939 D83 -3.13262 0.00000 -0.00018 -0.00000 -0.00018 -3.13280 D84 0.00306 0.00000 -0.00010 0.00003 -0.00007 0.00299 D85 -3.06099 -0.00000 -0.00146 0.00002 -0.00144 -3.06243 D86 0.08195 -0.00000 -0.00145 -0.00001 -0.00146 0.08049 D87 0.08677 -0.00000 -0.00154 -0.00002 -0.00156 0.08522 D88 -3.05347 -0.00000 -0.00153 -0.00004 -0.00157 -3.05505 D89 -3.13546 -0.00000 -0.00008 -0.00003 -0.00011 -3.13557 D90 0.01171 -0.00000 -0.00019 -0.00002 -0.00021 0.01150 D91 0.00480 -0.00000 -0.00009 -0.00000 -0.00009 0.00470 D92 -3.13123 -0.00000 -0.00020 0.00000 -0.00019 -3.13142 D93 3.13655 0.00000 0.00007 0.00003 0.00009 3.13664 D94 -0.00395 0.00000 0.00005 0.00002 0.00008 -0.00387 D95 -0.00373 0.00000 0.00007 0.00000 0.00007 -0.00365 D96 3.13896 -0.00000 0.00006 -0.00000 0.00006 3.13902 D97 -0.00244 0.00000 0.00005 -0.00000 0.00005 -0.00240 D98 -3.14137 0.00000 -0.00001 0.00001 0.00000 -3.14137 D99 3.13366 0.00000 0.00015 -0.00001 0.00014 3.13380 D100 -0.00527 0.00000 0.00010 0.00000 0.00010 -0.00517 D101 -0.00103 -0.00000 0.00002 0.00001 0.00002 -0.00101 D102 -3.14109 0.00000 -0.00001 0.00002 0.00001 -3.14108 D103 3.13791 0.00000 0.00007 -0.00000 0.00007 3.13798 D104 -0.00215 0.00000 0.00004 0.00001 0.00005 -0.00209 D105 0.00208 -0.00000 -0.00003 -0.00001 -0.00004 0.00204 D106 -3.14066 -0.00000 -0.00003 -0.00000 -0.00003 -3.14069 D107 -3.14105 -0.00000 -0.00001 -0.00002 -0.00003 -3.14107 D108 -0.00060 -0.00000 -0.00000 -0.00001 -0.00002 -0.00062 D109 0.00033 0.00000 -0.00001 0.00000 -0.00001 0.00032 D110 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14082 D111 -3.14011 0.00000 -0.00002 -0.00000 -0.00002 -3.14013 D112 0.00037 0.00000 -0.00001 0.00001 -0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004462 0.000006 NO RMS Displacement 0.000793 0.000004 NO Predicted change in Energy=-2.804210D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649344 5.299852 7.297875 2 9 0 -1.111615 7.919742 3.844205 3 9 0 3.888696 9.620469 3.885024 4 8 0 3.116000 5.624208 4.903785 5 1 0 3.257227 5.387601 3.965466 6 7 0 5.254384 7.458894 0.949620 7 7 0 4.348076 6.054466 2.457178 8 7 0 4.950699 7.089171 3.081474 9 7 0 2.054703 7.542460 8.479324 10 7 0 -0.392838 9.414789 15.445290 11 6 0 4.553417 6.322113 1.180156 12 6 0 5.482596 7.915696 2.169327 13 6 0 4.939992 7.173504 4.533932 14 6 0 3.540539 6.926730 5.063379 15 6 0 2.419878 8.004857 4.927811 16 6 0 1.064086 7.508392 4.596215 17 6 0 0.117380 8.358934 4.156060 18 6 0 0.345576 9.790227 4.257403 19 6 0 1.633085 10.179548 4.203384 20 6 0 2.658718 9.344050 4.366010 21 6 0 3.076546 7.577316 6.296881 22 6 0 2.297494 6.917231 7.365199 23 6 0 1.011108 5.521705 8.873091 24 6 0 1.324612 6.764666 9.351419 25 6 0 0.953436 7.318367 10.667452 26 6 0 0.293851 6.536887 11.625693 27 6 0 -0.055601 7.071164 12.855498 28 6 0 0.256827 8.405373 13.143500 29 6 0 0.918665 9.195799 12.197754 30 6 0 1.262453 8.650777 10.969684 31 6 0 -0.103069 8.964430 14.418521 32 1 0 4.184564 5.675471 0.397227 33 1 0 6.010942 8.819154 2.437332 34 1 0 0.835215 6.457576 4.723868 35 1 0 -0.486120 10.426054 4.555820 36 1 0 3.703662 8.371578 6.689553 37 1 0 0.447902 4.732613 9.349330 38 1 0 0.053073 5.500268 11.417024 39 1 0 -0.565565 6.462897 13.593840 40 1 0 1.158319 10.227930 12.427572 41 1 0 1.774501 9.253544 10.229293 42 1 0 5.326843 8.148233 4.820059 43 1 0 5.585397 6.391262 4.942471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139509 0.000000 3 F 5.943903 5.281784 0.000000 4 O 2.826297 4.925943 4.195835 0.000000 5 H 3.701073 5.051062 4.280466 0.977942 0.000000 6 N 7.613023 7.008348 3.892828 4.855325 4.168240 7 N 5.593295 5.933913 3.868611 2.772908 1.977269 8 N 5.646118 6.166300 2.860247 2.972045 2.558248 9 N 2.566989 5.626033 5.365561 4.194106 5.144356 10 N 9.353265 11.719086 12.329378 11.738985 12.701479 11 C 6.848733 6.460817 4.317095 4.051993 3.211133 12 C 6.916536 6.803591 2.896616 4.281233 3.817021 13 C 4.688104 6.136330 2.741157 2.421581 2.518790 14 C 3.349078 4.910702 2.960736 1.379227 1.911700 15 C 3.678040 3.694981 2.419717 2.480453 2.911578 16 C 3.538241 2.338462 3.597926 2.802695 3.115360 17 C 4.644987 1.341854 3.985944 4.126686 4.327099 18 C 5.577432 2.406834 3.566677 5.044678 5.286403 19 C 5.778198 3.573389 2.345570 4.841561 5.065293 20 C 5.096097 4.064030 1.349296 3.786229 4.021460 21 C 2.868055 4.865549 3.263604 2.399355 3.203590 22 C 1.743716 5.002445 4.685193 2.898348 3.849551 23 C 1.714021 5.962066 7.068323 4.494048 5.398872 24 C 2.543260 6.131787 6.679192 4.928606 5.885558 25 C 3.989077 7.154215 7.740590 6.384881 7.345197 26 C 4.700811 8.027403 9.074654 7.347214 8.293463 27 C 6.077133 9.112555 10.125504 8.682308 9.635449 28 C 6.764222 9.411980 10.019296 9.154379 10.116603 29 C 6.302469 8.690923 8.837585 8.413473 9.367060 30 C 4.986036 7.546063 7.617733 7.027864 7.980382 31 C 8.197785 10.673551 11.283578 10.585353 11.547798 32 H 7.361208 6.705813 5.274019 4.631795 3.697994 33 H 7.418484 7.315671 2.691068 4.967067 4.657649 34 H 2.937455 2.588800 4.475633 2.434924 2.754299 35 H 6.193304 2.679411 4.498661 6.012826 6.304536 36 H 3.745101 5.611333 3.075605 3.329017 4.064981 37 H 2.444113 6.549526 8.098693 5.260852 6.107970 38 H 4.422175 8.034796 9.403142 7.198553 8.112029 39 H 6.774781 9.872991 11.138752 9.474934 10.415161 40 H 7.130277 9.173577 8.988831 9.035161 9.972032 41 H 4.923470 7.132885 6.697328 6.582761 7.508630 42 H 5.270375 6.515999 2.260539 3.356417 3.554537 43 H 4.715042 6.956465 3.797995 2.586076 2.717030 6 7 8 9 10 6 N 0.000000 7 N 2.250898 0.000000 8 N 2.184885 1.350376 0.000000 9 N 8.181772 6.613617 6.142398 0.000000 10 N 15.679320 14.228812 13.668424 7.617135 0.000000 11 C 1.355275 1.320827 2.088354 7.810933 15.411817 12 C 1.322283 2.198675 1.340922 7.190676 14.595177 13 C 3.609375 2.432184 1.454944 4.901749 12.349905 14 C 4.488149 2.864480 2.437804 3.775647 11.377431 15 C 4.915130 3.691341 3.263816 3.600057 10.978007 16 C 5.555061 4.180187 4.192367 4.007621 11.111229 17 C 6.122102 5.108381 5.111556 4.807335 11.349972 18 C 6.361835 5.763396 5.466779 5.079192 11.218512 19 C 5.576984 5.238006 4.670725 5.041394 11.448566 20 C 4.686472 4.161603 3.462325 4.530995 11.492059 21 C 5.774963 4.321941 3.753608 2.410070 9.955216 22 C 7.084932 5.388685 5.041762 1.300436 8.874882 23 C 9.194536 7.251423 7.177754 2.308159 7.766657 24 C 9.301359 7.561499 7.250242 1.377877 6.863530 25 C 10.627989 8.973829 8.577744 2.459859 5.388430 26 C 11.808282 10.036490 9.746534 3.743182 4.831478 27 C 13.042093 11.338038 10.981571 4.881229 3.509035 28 C 13.212195 11.681719 11.180751 5.072624 2.596001 29 C 12.179320 10.793871 10.188314 4.225025 3.509200 30 C 10.851625 9.419376 8.846786 2.838646 4.832676 31 C 14.573271 13.090237 12.553318 6.477039 1.158034 32 H 2.151801 2.100898 3.129009 8.564010 16.167229 33 H 2.153131 3.226301 2.128820 7.333993 14.511035 34 H 5.897172 4.200068 4.475889 4.094824 11.189375 35 H 7.400143 6.847228 6.547327 5.492247 10.936723 36 H 6.015360 4.867984 4.027145 2.570951 9.722784 37 H 10.054353 8.028724 8.069359 3.351710 7.732421 38 H 11.851430 9.951534 9.797589 4.099653 5.634646 39 H 13.954932 12.179323 11.888281 5.847181 3.488749 40 H 12.497547 11.269477 10.563309 4.858386 3.489113 41 H 10.071876 8.789947 8.115667 2.463475 5.650662 42 H 3.932014 3.305307 2.070211 4.946119 12.133196 43 H 4.146355 2.796618 2.086438 5.128391 12.457536 11 12 13 14 15 11 C 0.000000 12 C 2.093165 0.000000 13 C 3.481684 2.537051 0.000000 14 C 4.058436 3.622869 1.516470 0.000000 15 C 4.629096 4.122793 2.682772 1.560966 0.000000 16 C 5.025151 5.057559 3.890845 2.586385 1.481419 17 C 5.716910 5.738389 4.980524 3.820006 2.454071 18 C 6.261245 5.853452 5.294561 4.365432 2.817752 19 C 5.705089 4.907254 4.481205 3.867660 2.423452 20 C 4.782432 3.852259 3.153361 2.665965 1.471769 21 C 5.471522 4.789601 2.596822 1.469720 1.577453 22 C 6.610455 6.175670 3.881307 2.616033 2.671848 23 C 8.507047 8.406299 6.082176 4.783934 4.869899 24 C 8.797191 8.378314 6.037077 4.829480 4.722922 25 C 10.196134 9.648223 7.316671 6.184828 5.963656 26 C 11.282698 10.874146 8.502057 7.331911 7.178897 27 C 12.574487 12.065617 9.706435 8.583134 8.357512 28 C 12.881081 12.164741 9.877965 8.846327 8.505102 29 C 11.952278 11.092226 8.887908 7.932352 7.518249 30 C 10.587160 9.787555 7.558143 6.560978 6.185554 31 C 14.280021 13.503416 11.240328 10.244353 9.867098 32 H 1.080360 3.137488 4.463979 4.873746 5.391321 33 H 3.152789 1.080376 2.872426 4.071889 4.445369 34 H 5.138216 5.499995 4.171070 2.766614 2.224147 35 H 7.323549 6.900929 6.326315 5.358812 3.800710 36 H 5.939346 4.879024 2.758730 2.181429 2.210503 37 H 9.279933 9.329127 7.023167 5.722580 5.843466 38 H 11.212582 10.992448 8.605733 7.386881 7.347423 39 H 13.428453 13.008089 10.625349 9.478607 9.294653 40 H 12.380891 11.370021 9.270389 8.414524 7.923383 41 H 9.909719 8.972339 6.839886 5.934612 5.484656 42 H 4.145092 2.665467 1.087023 2.177650 2.912493 43 H 3.901894 3.166196 1.093322 2.117260 3.553085 16 17 18 19 20 16 C 0.000000 17 C 1.346629 0.000000 18 C 2.416158 1.452908 0.000000 19 C 2.759193 2.369438 1.346169 0.000000 20 C 2.442434 2.733666 2.358282 1.332826 0.000000 21 C 2.635718 3.735064 4.063821 3.638395 2.650319 22 C 3.088372 4.138838 4.660739 4.591429 3.874928 23 C 4.716080 5.576649 6.322008 6.624841 6.135041 24 C 4.820059 5.566943 6.005125 6.185373 5.769520 25 C 6.075218 6.646803 6.896978 7.101581 6.835169 26 C 7.137973 7.690672 8.054725 8.375751 8.134848 27 C 8.346294 8.795936 9.026709 9.347341 9.198094 28 C 8.632053 8.988642 8.993799 9.217779 9.148471 29 C 7.787933 8.124731 7.983167 8.086292 8.024087 30 C 6.478078 6.915333 6.869769 6.946749 6.785181 31 C 9.998000 10.282672 10.204486 10.432630 10.431900 32 H 5.543328 6.154006 6.824223 6.425230 5.615864 33 H 5.554300 6.156289 6.029264 4.912763 3.902912 34 H 1.083002 2.110179 3.400574 3.841950 3.432923 35 H 3.304168 2.190207 1.088599 2.162408 3.331181 36 H 3.477717 4.390919 4.382313 3.706357 2.726988 37 H 5.538659 6.342673 7.177579 7.586469 7.140486 38 H 7.181793 7.803699 8.351615 8.742351 8.442798 39 H 9.203591 9.650548 9.953409 10.335774 10.190676 40 H 8.290653 8.543689 8.222152 8.238022 8.247497 41 H 5.939850 6.358501 6.163872 6.098283 5.930271 42 H 4.316318 5.255834 5.275012 4.260326 2.958891 43 H 4.670131 5.864246 6.283153 5.524321 4.197227 21 22 23 24 25 21 C 0.000000 22 C 1.477816 0.000000 23 C 3.889529 2.424050 0.000000 24 C 3.613845 2.216944 1.368223 0.000000 25 C 4.865854 3.587794 2.539892 1.475228 0.000000 26 C 6.100994 4.723458 3.020243 2.507325 1.401425 27 C 7.285739 5.975293 4.404345 3.778558 2.422150 28 C 7.450684 6.306159 5.207771 4.267548 2.792430 29 C 6.488162 5.517846 4.955896 3.765213 2.422352 30 C 5.126240 4.131440 3.774912 2.485972 1.400768 31 C 8.831482 7.726776 6.621596 5.705503 4.230396 32 H 6.296875 7.325002 9.051782 9.462728 10.891134 33 H 5.004893 6.456848 8.791502 8.601581 9.775766 34 H 2.958337 3.053879 4.257094 4.663480 6.006757 35 H 4.882540 5.287055 6.703221 6.299387 7.005860 36 H 1.085503 2.132823 4.487702 3.915045 4.949412 37 H 4.931486 3.482861 1.080125 2.213112 2.946037 38 H 6.298522 4.843810 2.718434 2.735368 2.162868 39 H 8.231192 6.870188 5.065294 4.654242 3.406309 40 H 6.949153 6.155165 5.899539 4.635145 3.406693 41 H 4.468661 3.732949 4.043350 2.677233 2.147333 42 H 2.751506 4.143678 6.476982 6.202043 7.348971 43 H 3.087958 4.117835 6.093442 6.142682 7.422263 26 27 28 29 30 26 C 0.000000 27 C 1.385636 0.000000 28 C 2.407561 1.400239 0.000000 29 C 2.790602 2.428146 1.399013 0.000000 30 C 2.416003 2.790831 2.407693 1.386866 0.000000 31 C 3.721612 2.455555 1.437967 2.455458 3.722567 32 H 11.914619 13.233876 13.614219 12.740144 11.365211 33 H 11.059831 12.181814 12.161541 11.015398 9.766142 34 H 6.923479 8.203258 8.661331 7.960139 6.633467 35 H 8.106608 8.962437 8.853438 7.866772 6.880898 36 H 6.273626 7.337712 7.316779 6.227025 4.935279 37 H 2.908774 4.244473 5.284071 5.315559 4.317528 38 H 1.084479 2.132775 3.385538 3.875015 3.404176 39 H 2.148877 1.084067 2.156931 3.408922 3.874876 40 H 3.874805 3.409090 2.155680 1.084226 2.150278 41 H 3.394479 3.874146 3.393424 2.147238 1.083374 42 H 8.616502 9.731344 9.749403 8.657934 7.388484 43 H 8.525675 9.741618 9.985349 9.070995 7.753744 31 32 33 34 35 31 C 0.000000 32 H 15.026568 0.000000 33 H 13.451807 4.168984 0.000000 34 H 10.057385 5.527174 6.131350 0.000000 35 H 9.977772 7.853486 7.020110 4.186047 0.000000 36 H 8.635950 6.862479 4.858523 3.969296 5.131078 37 H 6.626352 9.746373 9.768467 4.951808 7.501027 38 H 4.586260 11.770125 11.275907 6.806359 8.463464 39 H 2.674261 14.047575 13.163209 8.979901 9.869079 40 H 2.674212 13.214093 11.195423 8.582950 8.044122 41 H 4.599835 10.736878 8.879797 6.245751 6.218800 42 H 11.058056 5.194304 2.568173 4.800240 6.248907 43 H 11.347924 4.809774 3.514465 4.755672 7.300162 36 37 38 39 40 36 H 0.000000 37 H 5.560257 0.000000 38 H 6.627232 2.240657 0.000000 39 H 8.338978 4.694344 2.459246 0.000000 40 H 6.545967 6.338673 4.959190 4.302027 0.000000 41 H 4.126656 4.793018 4.296638 4.958205 2.482244 42 H 2.485881 7.482301 8.851233 10.702339 8.920537 43 H 3.242664 6.968887 8.562729 10.615350 9.505040 41 42 43 41 H 0.000000 42 H 6.565110 0.000000 43 H 7.118011 1.780107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278388 0.0637843 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4652082720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.001230 -0.000876 0.000560 Rot= 1.000000 0.000017 -0.000007 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2332 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2346 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387519 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006462 0.000000959 -0.000004253 2 9 0.000002304 0.000006761 0.000000930 3 9 0.000007161 0.000000808 -0.000001647 4 8 -0.000000560 0.000009990 0.000013072 5 1 0.000003108 0.000004942 0.000001725 6 7 -0.000002292 0.000004493 0.000002244 7 7 -0.000005681 0.000004572 -0.000001651 8 7 0.000006806 -0.000001241 0.000004549 9 7 0.000006518 0.000006556 0.000004737 10 7 -0.000002489 -0.000001473 0.000010147 11 6 0.000015243 0.000009304 -0.000008933 12 6 -0.000006303 0.000003424 -0.000018647 13 6 0.000007571 0.000008214 -0.000000563 14 6 -0.000009871 -0.000052568 0.000004850 15 6 0.000013743 0.000044658 0.000018618 16 6 0.000005275 -0.000006950 -0.000001174 17 6 -0.000002155 -0.000008900 -0.000000735 18 6 -0.000004301 0.000019235 -0.000001720 19 6 0.000002729 -0.000005493 0.000009423 20 6 -0.000013282 -0.000015625 -0.000003354 21 6 -0.000006596 0.000005259 -0.000031193 22 6 -0.000005409 -0.000004077 0.000001659 23 6 -0.000008425 -0.000007746 0.000003165 24 6 0.000002540 -0.000002953 -0.000003944 25 6 -0.000002041 -0.000007850 -0.000002254 26 6 -0.000006495 -0.000009657 0.000008360 27 6 -0.000002933 -0.000016337 -0.000003761 28 6 -0.000001717 0.000005058 0.000010539 29 6 0.000005436 0.000000553 -0.000009539 30 6 0.000003074 0.000018397 0.000008960 31 6 0.000004162 -0.000009376 -0.000021274 32 1 -0.000000769 0.000002107 0.000004880 33 1 0.000001608 -0.000003672 0.000002937 34 1 -0.000000397 0.000005168 0.000000436 35 1 -0.000003384 -0.000003153 -0.000002563 36 1 -0.000000629 -0.000006004 0.000004880 37 1 0.000000622 0.000000287 -0.000003790 38 1 -0.000000074 0.000001982 -0.000000283 39 1 -0.000000333 -0.000002925 -0.000001550 40 1 -0.000000111 -0.000001892 0.000000548 41 1 -0.000002165 -0.000002949 0.000004055 42 1 -0.000000658 0.000001317 -0.000000155 43 1 -0.000005293 0.000006797 0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052568 RMS 0.000009519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019377 RMS 0.000004866 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.34D-08 DEPred=-2.80D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.52D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00177 0.00276 0.00827 0.01009 Eigenvalues --- 0.01379 0.01460 0.01545 0.01692 0.01788 Eigenvalues --- 0.01804 0.01872 0.01877 0.02009 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02204 0.02207 0.02213 0.02276 0.02382 Eigenvalues --- 0.02412 0.02457 0.02516 0.02528 0.02584 Eigenvalues --- 0.02806 0.03254 0.04408 0.04717 0.05658 Eigenvalues --- 0.05781 0.05914 0.06418 0.06679 0.06950 Eigenvalues --- 0.08470 0.08609 0.09215 0.10529 0.12595 Eigenvalues --- 0.12919 0.15369 0.15795 0.15874 0.15982 Eigenvalues --- 0.15999 0.16001 0.16005 0.16059 0.16111 Eigenvalues --- 0.16495 0.16881 0.17777 0.20531 0.20838 Eigenvalues --- 0.22005 0.22444 0.22887 0.22974 0.23743 Eigenvalues --- 0.23865 0.24106 0.24292 0.24579 0.24702 Eigenvalues --- 0.25003 0.25240 0.26014 0.26424 0.27667 Eigenvalues --- 0.29823 0.30241 0.30665 0.31073 0.32582 Eigenvalues --- 0.33340 0.34150 0.34416 0.34890 0.34967 Eigenvalues --- 0.35069 0.35190 0.35277 0.35299 0.35418 Eigenvalues --- 0.35438 0.35535 0.35563 0.35731 0.35905 Eigenvalues --- 0.35987 0.36161 0.38116 0.40010 0.41921 Eigenvalues --- 0.42500 0.43791 0.45734 0.45955 0.46484 Eigenvalues --- 0.46736 0.47790 0.48315 0.48808 0.50199 Eigenvalues --- 0.50560 0.51604 0.51858 0.53683 0.54007 Eigenvalues --- 0.55023 0.57038 0.57279 0.58656 0.63541 Eigenvalues --- 0.64370 0.69305 1.29946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.26071082D-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: 1.80287 -0.68660 -0.11627 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00109474 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00002 -0.00000 -0.00002 3.29513 R2 3.23903 0.00000 0.00002 -0.00001 0.00001 3.23904 R3 2.53574 -0.00000 0.00000 0.00000 0.00001 2.53574 R4 2.54980 0.00001 -0.00000 0.00001 0.00001 2.54981 R5 1.84804 -0.00000 0.00002 -0.00002 0.00000 1.84804 R6 2.60636 -0.00001 -0.00001 -0.00003 -0.00004 2.60632 R7 2.56110 -0.00001 -0.00002 0.00001 -0.00002 2.56108 R8 2.49875 -0.00001 0.00000 -0.00000 -0.00000 2.49875 R9 2.55184 -0.00000 0.00001 -0.00001 0.00000 2.55184 R10 2.49600 0.00001 0.00001 -0.00000 0.00001 2.49601 R11 2.53398 0.00001 0.00000 0.00000 0.00001 2.53398 R12 2.74944 0.00001 0.00001 0.00000 0.00002 2.74946 R13 2.45747 0.00000 -0.00001 0.00001 -0.00000 2.45747 R14 2.60381 0.00001 0.00002 -0.00000 0.00002 2.60383 R15 2.18837 0.00001 0.00000 0.00000 0.00001 2.18837 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00001 2.04161 R18 2.86571 0.00001 0.00001 0.00001 0.00002 2.86573 R19 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06608 -0.00001 -0.00001 -0.00000 -0.00001 2.06607 R21 2.94980 0.00001 0.00008 0.00007 0.00014 2.94994 R22 2.77737 -0.00001 0.00001 -0.00002 -0.00001 2.77736 R23 2.79948 0.00000 0.00002 -0.00002 0.00000 2.79948 R24 2.78124 -0.00001 0.00004 -0.00004 -0.00001 2.78123 R25 2.98095 -0.00000 -0.00015 0.00001 -0.00014 2.98081 R26 2.54476 0.00000 0.00001 0.00000 0.00001 2.54477 R27 2.04658 -0.00000 -0.00000 -0.00000 -0.00001 2.04657 R28 2.74560 0.00000 0.00001 -0.00001 0.00000 2.74560 R29 2.54389 0.00000 -0.00004 0.00003 -0.00001 2.54388 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00004 0.00003 -0.00002 2.51866 R32 2.79267 0.00000 0.00003 -0.00000 0.00003 2.79270 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58557 0.00001 0.00000 0.00001 0.00001 2.58558 R35 2.04114 -0.00000 0.00000 -0.00001 -0.00001 2.04113 R36 2.78778 0.00000 0.00001 0.00001 0.00002 2.78780 R37 2.64831 0.00001 0.00001 0.00001 0.00002 2.64833 R38 2.64707 0.00002 0.00003 0.00000 0.00003 2.64710 R39 2.61847 -0.00001 -0.00002 0.00000 -0.00002 2.61845 R40 2.04937 -0.00000 -0.00001 -0.00001 -0.00001 2.04936 R41 2.64607 0.00001 0.00002 0.00000 0.00002 2.64609 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64375 0.00001 0.00000 0.00000 0.00001 2.64376 R44 2.71736 -0.00001 -0.00002 -0.00001 -0.00003 2.71734 R45 2.62080 -0.00001 -0.00002 -0.00000 -0.00002 2.62078 R46 2.04889 0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00001 -0.00000 -0.00001 2.04727 A1 1.55367 0.00000 0.00003 -0.00001 0.00001 1.55368 A2 1.87032 -0.00001 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79479 -0.00000 0.00005 -0.00003 0.00002 1.79481 A4 1.79501 0.00000 0.00003 -0.00002 0.00001 1.79501 A5 1.91222 -0.00001 -0.00001 0.00000 -0.00001 1.91221 A6 2.09746 0.00001 0.00003 -0.00001 0.00001 2.09747 A7 2.27348 0.00000 -0.00002 0.00001 -0.00000 2.27348 A8 1.94957 -0.00001 0.00001 -0.00001 0.00000 1.94957 A9 1.99856 0.00000 -0.00005 0.00003 -0.00001 1.99855 A10 2.15959 0.00000 0.00004 -0.00001 0.00004 2.15963 A11 2.12503 -0.00001 0.00000 -0.00003 -0.00002 2.12501 A12 1.92417 0.00001 -0.00002 0.00002 -0.00000 1.92417 A13 2.21695 -0.00000 0.00000 0.00001 0.00001 2.21696 A14 2.14205 -0.00001 0.00002 -0.00003 -0.00000 2.14205 A15 1.92399 0.00002 0.00001 0.00002 0.00003 1.92402 A16 1.88823 -0.00001 -0.00001 0.00000 -0.00001 1.88822 A17 1.90415 -0.00000 0.00002 -0.00000 0.00002 1.90417 A18 1.96323 -0.00001 0.00001 -0.00001 0.00001 1.96324 A19 1.87327 -0.00001 -0.00003 -0.00001 -0.00004 1.87323 A20 1.91041 0.00000 -0.00001 -0.00000 -0.00001 1.91040 A21 1.97941 0.00001 0.00001 0.00003 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-0.00009 -0.86377 D37 2.92010 -0.00001 -0.00020 0.00003 -0.00017 2.91993 D38 1.61577 0.00000 -0.00009 0.00006 -0.00003 1.61574 D39 -0.03973 -0.00001 -0.00002 -0.00005 -0.00007 -0.03980 D40 -2.56032 -0.00000 0.00032 -0.00006 0.00026 -2.56006 D41 2.45080 0.00000 0.00005 -0.00004 0.00001 2.45081 D42 -0.06979 0.00001 0.00039 -0.00005 0.00034 -0.06945 D43 0.07397 0.00000 0.00003 0.00002 0.00005 0.07402 D44 2.66984 -0.00000 -0.00010 -0.00002 -0.00012 2.66972 D45 -2.39755 -0.00000 -0.00000 -0.00002 -0.00002 -2.39756 D46 0.19833 -0.00001 -0.00013 -0.00006 -0.00019 0.19814 D47 -2.86996 -0.00000 0.00032 0.00006 0.00038 -2.86958 D48 0.28676 -0.00000 0.00035 0.00004 0.00039 0.28715 D49 -0.28064 -0.00000 -0.00000 0.00008 0.00007 -0.28057 D50 2.87608 -0.00000 0.00003 0.00005 0.00008 2.87616 D51 2.29966 0.00001 0.00034 0.00009 0.00043 2.30008 D52 -0.82681 0.00001 0.00037 0.00007 0.00043 -0.82637 D53 0.06154 -0.00000 -0.00024 -0.00012 -0.00036 0.06119 D54 3.06640 -0.00000 -0.00036 -0.00003 -0.00040 3.06600 D55 -2.48520 0.00000 0.00010 -0.00011 -0.00001 -2.48521 D56 0.51966 0.00000 -0.00002 -0.00003 -0.00005 0.51961 D57 1.22860 -0.00000 -0.00017 -0.00014 -0.00030 1.22830 D58 -2.04973 0.00000 -0.00029 -0.00005 -0.00034 -2.05006 D59 -0.20663 0.00000 -0.00009 -0.00004 -0.00013 -0.20676 D60 -2.55848 0.00000 -0.00015 -0.00002 -0.00017 -2.55865 D61 2.32172 0.00001 0.00021 -0.00002 0.00019 2.32190 D62 -0.03013 0.00000 0.00015 0.00000 0.00015 -0.02999 D63 3.13391 -0.00000 -0.00003 0.00000 -0.00003 3.13388 D64 -0.21007 -0.00000 -0.00003 -0.00002 -0.00005 -0.21012 D65 -0.02291 -0.00000 -0.00007 0.00003 -0.00004 -0.02295 D66 2.91628 -0.00000 -0.00006 0.00001 -0.00005 2.91623 D67 -2.83391 -0.00000 0.00002 -0.00008 -0.00006 -2.83397 D68 0.50753 -0.00000 0.00006 -0.00012 -0.00006 0.50747 D69 0.50597 -0.00000 0.00001 -0.00006 -0.00005 0.50592 D70 -2.43578 -0.00000 0.00006 -0.00011 -0.00005 -2.43583 D71 -0.27032 0.00000 -0.00001 0.00010 0.00008 -0.27023 D72 2.65644 0.00000 -0.00006 0.00014 0.00008 2.65652 D73 2.74751 -0.00000 -0.00011 0.00004 -0.00008 2.74744 D74 -0.25180 -0.00000 0.00001 -0.00005 -0.00004 -0.25183 D75 -0.11160 -0.00000 0.00041 -0.00022 0.00019 -0.11141 D76 3.01676 -0.00001 0.00032 -0.00015 0.00018 3.01694 D77 1.20786 0.00000 0.00046 -0.00017 0.00029 1.20815 D78 -1.94695 0.00000 0.00037 -0.00010 0.00027 -1.94668 D79 -2.72930 0.00000 0.00054 -0.00018 0.00036 -2.72894 D80 0.39907 -0.00000 0.00046 -0.00012 0.00034 0.39941 D81 0.00801 0.00000 -0.00002 -0.00002 -0.00004 0.00797 D82 -3.13939 0.00000 0.00010 -0.00007 0.00004 -3.13936 D83 -3.13280 0.00000 -0.00023 0.00001 -0.00022 -3.13302 D84 0.00299 -0.00000 -0.00011 -0.00003 -0.00014 0.00284 D85 -3.06243 -0.00000 -0.00184 -0.00010 -0.00194 -3.06437 D86 0.08049 -0.00000 -0.00185 -0.00008 -0.00192 0.07856 D87 0.08522 -0.00000 -0.00196 -0.00006 -0.00202 0.08319 D88 -3.05505 -0.00000 -0.00197 -0.00003 -0.00201 -3.05706 D89 -3.13557 0.00000 -0.00013 0.00003 -0.00010 -3.13567 D90 0.01150 -0.00000 -0.00025 0.00001 -0.00025 0.01125 D91 0.00470 0.00000 -0.00012 0.00000 -0.00012 0.00459 D92 -3.13142 -0.00000 -0.00024 -0.00002 -0.00026 -3.13168 D93 3.13664 -0.00000 0.00010 -0.00002 0.00008 3.13672 D94 -0.00387 0.00000 0.00008 -0.00002 0.00007 -0.00380 D95 -0.00365 -0.00000 0.00009 0.00000 0.00009 -0.00356 D96 3.13902 0.00000 0.00008 0.00001 0.00008 3.13910 D97 -0.00240 0.00000 0.00006 0.00000 0.00006 -0.00234 D98 -3.14137 -0.00000 -0.00000 -0.00002 -0.00002 -3.14139 D99 3.13380 0.00000 0.00018 0.00002 0.00021 3.13401 D100 -0.00517 0.00000 0.00012 0.00001 0.00013 -0.00504 D101 -0.00101 -0.00000 0.00003 -0.00001 0.00002 -0.00099 D102 -3.14108 -0.00000 0.00000 -0.00002 -0.00001 -3.14109 D103 3.13798 0.00000 0.00008 0.00001 0.00009 3.13807 D104 -0.00209 0.00000 0.00006 0.00000 0.00006 -0.00203 D105 0.00204 0.00000 -0.00005 0.00001 -0.00004 0.00200 D106 -3.14069 -0.00000 -0.00004 0.00000 -0.00004 -3.14073 D107 -3.14107 0.00000 -0.00003 0.00002 -0.00001 -3.14108 D108 -0.00062 -0.00000 -0.00001 0.00001 -0.00001 -0.00063 D109 0.00032 -0.00000 -0.00001 -0.00001 -0.00002 0.00030 D110 3.14082 -0.00000 0.00001 -0.00001 -0.00001 3.14081 D111 -3.14013 0.00000 -0.00002 0.00000 -0.00002 -3.14015 D112 0.00037 0.00000 -0.00001 -0.00000 -0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006189 0.000006 NO RMS Displacement 0.001095 0.000004 NO Predicted change in Energy=-1.624219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650283 5.299646 7.298236 2 9 0 -1.111696 7.918757 3.844267 3 9 0 3.888259 9.620520 3.884791 4 8 0 3.116319 5.624293 4.903935 5 1 0 3.257536 5.387667 3.965618 6 7 0 5.254075 7.459139 0.949477 7 7 0 4.348103 6.054668 2.457181 8 7 0 4.950646 7.089480 3.081378 9 7 0 2.054821 7.542541 8.479400 10 7 0 -0.393034 9.414816 15.445250 11 6 0 4.553315 6.322263 1.180121 12 6 0 5.482330 7.916045 2.169136 13 6 0 4.940002 7.173928 4.533839 14 6 0 3.540642 6.926873 5.063429 15 6 0 2.419752 8.004890 4.928004 16 6 0 1.064056 7.508081 4.596527 17 6 0 0.117199 8.358295 4.156047 18 6 0 0.345070 9.789672 4.256948 19 6 0 1.632518 10.179180 4.202936 20 6 0 2.658331 9.343972 4.365839 21 6 0 3.076651 7.577474 6.296916 22 6 0 2.297832 6.917263 7.365351 23 6 0 1.011894 5.521471 8.873400 24 6 0 1.324931 6.764619 9.351563 25 6 0 0.953549 7.318380 10.667523 26 6 0 0.292114 6.537496 11.624990 27 6 0 -0.057397 7.071790 12.854758 28 6 0 0.256771 8.405444 13.143495 29 6 0 0.920378 9.195295 12.198505 30 6 0 1.264232 8.650256 10.970471 31 6 0 -0.103195 8.964513 14.418474 32 1 0 4.184473 5.675511 0.397280 33 1 0 6.010619 8.819559 2.437050 34 1 0 0.835357 6.457273 4.724532 35 1 0 -0.486790 10.425422 4.555065 36 1 0 3.703745 8.371780 6.689530 37 1 0 0.449094 4.732151 9.349731 38 1 0 0.049798 5.501368 11.415692 39 1 0 -0.568807 6.463994 13.592489 40 1 0 1.161340 10.226999 12.428880 41 1 0 1.777631 9.252581 10.230666 42 1 0 5.326661 8.148763 4.819858 43 1 0 5.585593 6.391874 4.942424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139860 0.000000 3 F 5.943913 5.281778 0.000000 4 O 2.826188 4.925806 4.195757 0.000000 5 H 3.700994 5.050874 4.280349 0.977943 0.000000 6 N 7.612981 7.008145 3.892696 4.855347 4.168246 7 N 5.593220 5.933653 3.868439 2.772926 1.977273 8 N 5.646042 6.166173 2.860122 2.972077 2.558256 9 N 2.566978 5.626084 5.365625 4.194092 5.144340 10 N 9.353268 11.719107 12.329477 11.738951 12.701439 11 C 6.848699 6.460558 4.316947 4.052025 3.211153 12 C 6.916488 6.803473 2.896509 4.281269 3.817035 13 C 4.687972 6.136230 2.741029 2.421603 2.518789 14 C 3.348984 4.910645 2.960702 1.379205 1.911674 15 C 3.678101 3.695000 2.419725 2.480530 2.911688 16 C 3.538373 2.338470 3.597928 2.802666 3.115374 17 C 4.645324 1.341858 3.985936 4.126599 4.326963 18 C 5.577934 2.406823 3.566693 5.044680 5.286301 19 C 5.778499 3.573355 2.345567 4.841493 5.065136 20 C 5.096242 4.064035 1.349299 3.786200 4.021390 21 C 2.868043 4.865614 3.263601 2.399351 3.203580 22 C 1.743706 5.002589 4.685227 2.898321 3.849530 23 C 1.714027 5.962281 7.068373 4.493977 5.398809 24 C 2.543256 6.131842 6.679253 4.928571 5.885522 25 C 3.989087 7.154195 7.740661 6.384861 7.345171 26 C 4.700818 8.026095 9.074579 7.347289 8.293480 27 C 6.077137 9.111412 10.125440 8.682356 9.635448 28 C 6.764237 9.411971 10.019367 9.154352 10.116570 29 C 6.302498 8.692074 8.837815 8.413380 9.367004 30 C 4.986074 7.547377 7.617991 7.027769 7.980333 31 C 8.197788 10.673543 11.283640 10.585311 11.547751 32 H 7.361155 6.705466 5.273857 4.631794 3.697986 33 H 7.418453 7.315673 2.691078 4.967114 4.657668 34 H 2.937372 2.588787 4.475657 2.434918 2.754443 35 H 6.194001 2.679386 4.498688 6.012898 6.304475 36 H 3.745029 5.611526 3.075704 3.328980 4.064939 37 H 2.444082 6.549859 8.098740 5.260714 6.107841 38 H 4.422181 8.032391 9.402961 7.198725 8.112097 39 H 6.774782 9.871113 11.138604 9.475031 10.415182 40 H 7.130314 9.175524 8.989180 9.035023 9.971960 41 H 4.923521 7.135362 6.697781 6.582601 7.508563 42 H 5.270255 6.515912 2.260402 3.356431 3.554526 43 H 4.714815 6.956363 3.797853 2.586113 2.717063 6 7 8 9 10 6 N 0.000000 7 N 2.250888 0.000000 8 N 2.184885 1.350377 0.000000 9 N 8.181805 6.613625 6.142451 0.000000 10 N 15.679348 14.228806 13.668483 7.617118 0.000000 11 C 1.355267 1.320833 2.088366 7.810956 15.411819 12 C 1.322282 2.198674 1.340927 7.190742 14.595254 13 C 3.609382 2.432200 1.454952 4.901796 12.349970 14 C 4.488180 2.864483 2.437843 3.775655 11.377429 15 C 4.915273 3.691459 3.263959 3.599910 10.977802 16 C 5.555144 4.180212 4.192432 4.007432 11.110966 17 C 6.121933 5.108169 5.111459 4.807413 11.350008 18 C 6.361531 5.763132 5.466656 5.079562 11.218887 19 C 5.576673 5.237715 4.670557 5.041661 11.448875 20 C 4.686364 4.161469 3.462265 4.531088 11.492136 21 C 5.774970 4.321932 3.753622 2.410103 9.955228 22 C 7.084945 5.388675 5.041776 1.300435 8.874869 23 C 9.194521 7.251376 7.177739 2.308171 7.766671 24 C 9.301375 7.561488 7.250280 1.377886 6.863525 25 C 10.628017 8.973833 8.577807 2.459863 5.388415 26 C 11.808347 10.036578 9.746789 3.743258 4.831438 27 C 13.042143 11.338103 10.981792 4.881273 3.509000 28 C 13.212214 11.681714 11.180805 5.072609 2.595989 29 C 12.179318 10.793805 10.188205 4.224961 3.509216 30 C 10.851632 9.419312 8.846663 2.838573 4.832674 31 C 14.573276 13.090217 12.553358 6.477008 1.158037 32 H 2.151813 2.100887 3.129012 8.563988 16.167170 33 H 2.153132 3.226296 2.128820 7.334106 14.511181 34 H 5.897444 4.200280 4.476075 4.094378 11.188825 35 H 7.399772 6.846955 6.547211 5.492832 10.937379 36 H 6.015367 4.867955 4.027134 2.571036 9.722869 37 H 10.054282 8.028610 8.069277 3.351735 7.732522 38 H 11.851541 9.951708 9.798020 4.099794 5.634582 39 H 13.954999 12.179435 11.888609 5.847252 3.488693 40 H 12.497528 11.269365 10.563079 4.858293 3.489156 41 H 10.071870 8.789827 8.115377 2.463332 5.650663 42 H 3.932009 3.305307 2.070212 4.946180 12.133292 43 H 4.146395 2.796699 2.086457 5.128410 12.457589 11 12 13 14 15 11 C 0.000000 12 C 2.093170 0.000000 13 C 3.481707 2.537061 0.000000 14 C 4.058465 3.622920 1.516479 0.000000 15 C 4.629250 4.122940 2.682820 1.561043 0.000000 16 C 5.025228 5.057648 3.890828 2.586364 1.481421 17 C 5.716702 5.738295 4.980450 3.819983 2.454091 18 C 6.260919 5.853279 5.294543 4.365514 2.817813 19 C 5.704758 4.907053 4.481125 3.867671 2.423427 20 C 4.782310 3.852201 3.153305 2.665983 1.471764 21 C 5.471534 4.789623 2.596800 1.469714 1.577378 22 C 6.610469 6.175698 3.881289 2.616011 2.671789 23 C 8.507025 8.406304 6.082141 4.783890 4.869865 24 C 8.797193 8.378366 6.037114 4.829472 4.722794 25 C 10.196144 9.648298 7.316745 6.184836 5.963482 26 C 11.282705 10.874370 8.502490 7.332028 7.178419 27 C 12.574482 12.065814 9.706808 8.583221 8.357055 28 C 12.881081 12.164807 9.878029 8.846324 8.504894 29 C 11.952294 11.092165 8.887655 7.932265 7.518335 30 C 10.587189 9.787488 7.557848 6.560887 6.185719 31 C 14.280006 13.503469 11.240376 10.244335 9.866872 32 H 1.080357 3.137499 4.463989 4.873743 5.391448 33 H 3.152791 1.080372 2.872428 4.071966 4.445544 34 H 5.138510 5.500220 4.171099 2.766576 2.224146 35 H 7.323169 6.900726 6.326353 5.358963 3.800795 36 H 5.939349 4.879039 2.758656 2.181413 2.210480 37 H 9.279850 9.329073 7.023059 5.722488 5.843457 38 H 11.212602 10.992810 8.606478 7.387104 7.346727 39 H 13.428443 13.008370 10.625917 9.478749 9.294038 40 H 12.380914 11.369864 9.269908 8.414379 7.923667 41 H 9.909771 8.972146 6.839242 5.934431 5.485187 42 H 4.145099 2.665468 1.087021 2.177660 2.912476 43 H 3.901970 3.166211 1.093315 2.117237 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346635 0.000000 18 C 2.416178 1.452910 0.000000 19 C 2.759136 2.369391 1.346164 0.000000 20 C 2.442422 2.733665 2.358322 1.332817 0.000000 21 C 2.635655 3.735151 4.064089 3.638563 2.650389 22 C 3.088310 4.139005 4.661135 4.591689 3.875041 23 C 4.716035 5.576869 6.322486 6.625153 6.135175 24 C 4.819872 5.567028 6.005512 6.185644 5.769615 25 C 6.074965 6.646820 6.897318 7.101835 6.835241 26 C 7.137032 7.689669 8.054036 8.375287 8.134529 27 C 8.345441 8.795064 9.026139 9.346962 9.197811 28 C 8.631781 8.988655 8.994142 9.218048 9.148528 29 C 7.788287 8.125687 7.984522 8.087292 8.024540 30 C 6.478564 6.916451 6.871282 6.947861 6.785714 31 C 9.997716 10.282679 10.204824 10.432897 10.431945 32 H 5.543373 6.153729 6.823809 6.424836 5.615708 33 H 5.554439 6.156307 6.029228 4.912707 3.902956 34 H 1.082999 2.110168 3.400574 3.841890 3.432918 35 H 3.304198 2.190213 1.088597 2.162429 3.331236 36 H 3.477729 4.391131 4.382758 3.706727 2.727193 37 H 5.538675 6.342983 7.178146 7.586839 7.140644 38 H 7.180295 7.801860 8.350111 8.741326 8.442184 39 H 9.202374 9.649114 9.952267 10.334996 10.190179 40 H 8.291425 8.545294 8.224233 8.239566 8.248232 41 H 5.941044 6.360643 6.166523 6.100260 5.931288 42 H 4.316266 5.255763 5.275007 4.260267 2.958824 43 H 4.670102 5.864174 6.283151 5.524249 4.197165 21 22 23 24 25 21 C 0.000000 22 C 1.477833 0.000000 23 C 3.889555 2.424063 0.000000 24 C 3.613880 2.216952 1.368227 0.000000 25 C 4.865891 3.587803 2.539913 1.475238 0.000000 26 C 6.101112 4.723521 3.020204 2.507342 1.401435 27 C 7.285826 5.975330 4.404325 3.778565 2.422151 28 C 7.450698 6.306152 5.207803 4.267554 2.792426 29 C 6.488113 5.517806 4.955974 3.765226 2.422358 30 C 5.126191 4.131402 3.775006 2.485996 1.400784 31 C 8.831478 7.726753 6.621617 5.705495 4.230378 32 H 6.296859 7.324983 9.051718 9.462681 10.891087 33 H 5.004948 6.456908 8.791543 8.601682 9.775897 34 H 2.958147 3.053579 4.256759 4.662999 6.006214 35 H 4.882926 5.287627 6.703940 6.300017 7.006457 36 H 1.085502 2.132826 4.487718 3.915118 4.949511 37 H 4.931491 3.482860 1.080122 2.213147 2.946121 38 H 6.298724 4.843932 2.718323 2.735397 2.162881 39 H 8.231317 6.870248 5.065250 4.654253 3.406313 40 H 6.949056 6.155102 5.899640 4.635161 3.406702 41 H 4.468538 3.732874 4.043477 2.677260 2.147345 42 H 2.751476 4.143662 6.476965 6.202101 7.349070 43 H 3.087894 4.117764 6.093348 6.142694 7.422331 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407558 1.400251 0.000000 29 C 2.790615 2.428165 1.399016 0.000000 30 C 2.416022 2.790841 2.407684 1.386856 0.000000 31 C 3.721591 2.455547 1.437952 2.455448 3.722545 32 H 11.914485 13.233738 13.614161 12.740177 11.365266 33 H 11.060169 12.182124 12.161670 11.015340 9.766070 34 H 6.922273 8.202146 8.660777 7.960167 6.633615 35 H 8.105955 8.961927 8.854057 7.868641 6.882930 36 H 6.273962 7.337997 7.316859 6.226887 4.935102 37 H 2.908731 4.244485 5.284195 5.315757 4.317730 38 H 1.084473 2.132750 3.385527 3.875022 3.404198 39 H 2.148869 1.084068 2.156943 3.408939 3.874887 40 H 3.874819 3.409111 2.155686 1.084227 2.150270 41 H 3.394494 3.874150 3.393409 2.147220 1.083368 42 H 8.616999 9.731781 9.749493 8.657655 7.388157 43 H 8.526359 9.742209 9.985408 9.070507 7.753180 31 32 33 34 35 31 C 0.000000 32 H 15.026494 0.000000 33 H 13.451923 4.168994 0.000000 34 H 10.056821 5.527463 6.131582 0.000000 35 H 9.978389 7.852995 7.020051 4.186048 0.000000 36 H 8.636012 6.862461 4.858575 3.969156 5.131664 37 H 6.626467 9.746249 9.768451 4.951536 7.501869 38 H 4.586227 11.769931 11.276426 6.804592 8.461822 39 H 2.674256 14.047381 13.163637 8.978439 9.867861 40 H 2.674211 13.214188 11.195224 8.583360 8.046904 41 H 4.599807 10.737030 8.879535 6.246530 6.222187 42 H 11.058129 5.194301 2.568177 4.800212 6.248961 43 H 11.347965 4.809849 3.514427 4.755680 7.300232 36 37 38 39 40 36 H 0.000000 37 H 5.560246 0.000000 38 H 6.627760 2.240386 0.000000 39 H 8.339376 4.694294 2.459220 0.000000 40 H 6.545671 6.338912 4.959199 4.302046 0.000000 41 H 4.126182 4.793261 4.296661 4.958209 2.482226 42 H 2.485813 7.482223 8.852063 10.702992 8.919988 43 H 3.242492 6.968691 8.563949 10.616282 9.504168 41 42 43 41 H 0.000000 42 H 6.564364 0.000000 43 H 7.116862 1.780092 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278424 0.0637831 0.0619118 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4616143953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.001656 -0.001161 0.000757 Rot= 1.000000 0.000023 -0.000009 -0.000064 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2723 80. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000852 -0.000003529 -0.000002457 2 9 0.000003803 0.000004695 0.000001758 3 9 0.000003682 0.000003355 -0.000001530 4 8 0.000002796 0.000006190 0.000004358 5 1 0.000001704 0.000002607 0.000001466 6 7 0.000004925 0.000008723 -0.000003650 7 7 -0.000001632 0.000000853 -0.000000052 8 7 0.000001233 0.000001138 0.000003312 9 7 0.000001361 0.000002434 0.000002434 10 7 -0.000000740 -0.000001168 0.000004374 11 6 0.000006491 0.000009270 0.000005408 12 6 -0.000004956 -0.000005291 -0.000015166 13 6 0.000002595 0.000003346 -0.000002421 14 6 -0.000009870 -0.000026790 0.000004047 15 6 0.000012874 0.000021279 0.000000791 16 6 -0.000001201 0.000000066 -0.000000644 17 6 -0.000004284 -0.000007824 -0.000000207 18 6 0.000001101 0.000008217 -0.000001680 19 6 0.000002578 0.000007705 0.000003534 20 6 -0.000011369 -0.000012640 0.000004717 21 6 -0.000000607 0.000002300 -0.000011530 22 6 -0.000002397 -0.000001025 0.000003881 23 6 -0.000000875 -0.000002287 -0.000004077 24 6 0.000001509 -0.000000084 -0.000000054 25 6 -0.000000834 -0.000003121 -0.000001503 26 6 -0.000001209 -0.000004218 -0.000001121 27 6 -0.000002184 -0.000004305 0.000001294 28 6 -0.000000046 0.000000340 0.000003485 29 6 0.000001034 -0.000000819 -0.000002313 30 6 0.000000734 0.000001895 0.000002584 31 6 -0.000000661 -0.000008625 -0.000006157 32 1 0.000000251 0.000003043 0.000001645 33 1 0.000000008 0.000000022 0.000002561 34 1 0.000000149 0.000002459 -0.000001331 35 1 -0.000001642 -0.000001790 -0.000000123 36 1 -0.000001305 -0.000001640 0.000004037 37 1 0.000000697 -0.000000025 -0.000001459 38 1 0.000000242 -0.000000312 -0.000000727 39 1 -0.000000113 -0.000002172 -0.000000752 40 1 -0.000000636 -0.000002978 0.000001409 41 1 -0.000000428 -0.000002337 0.000000705 42 1 -0.000001142 0.000000966 0.000000882 43 1 -0.000000786 0.000002077 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026790 RMS 0.000005026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011699 RMS 0.000002580 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.87D-08 DEPred=-1.62D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.28D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00171 0.00268 0.00811 0.00976 Eigenvalues --- 0.01366 0.01459 0.01555 0.01707 0.01788 Eigenvalues --- 0.01802 0.01863 0.01877 0.01999 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02180 0.02182 Eigenvalues --- 0.02184 0.02205 0.02208 0.02218 0.02378 Eigenvalues --- 0.02402 0.02472 0.02517 0.02538 0.02583 Eigenvalues --- 0.02825 0.03254 0.04358 0.04725 0.05654 Eigenvalues --- 0.05786 0.05910 0.06422 0.06681 0.06969 Eigenvalues --- 0.08198 0.08597 0.09196 0.10617 0.12501 Eigenvalues --- 0.12907 0.15466 0.15777 0.15871 0.15972 Eigenvalues --- 0.15994 0.16000 0.16003 0.16024 0.16085 Eigenvalues --- 0.16556 0.17069 0.17778 0.20377 0.20818 Eigenvalues --- 0.22006 0.22470 0.22874 0.22909 0.23780 Eigenvalues --- 0.23865 0.24115 0.24283 0.24607 0.24653 Eigenvalues --- 0.25004 0.25273 0.26015 0.26512 0.27799 Eigenvalues --- 0.29777 0.30169 0.30788 0.31121 0.32548 Eigenvalues --- 0.33341 0.34148 0.34426 0.34716 0.34976 Eigenvalues --- 0.35084 0.35123 0.35257 0.35295 0.35400 Eigenvalues --- 0.35437 0.35468 0.35599 0.35668 0.35885 Eigenvalues --- 0.35991 0.36059 0.37551 0.39899 0.41915 Eigenvalues --- 0.42491 0.43190 0.45741 0.46100 0.46436 Eigenvalues --- 0.46758 0.47710 0.48210 0.48994 0.49999 Eigenvalues --- 0.50525 0.51493 0.51918 0.52708 0.53777 Eigenvalues --- 0.55114 0.56188 0.57457 0.58528 0.61580 Eigenvalues --- 0.64425 0.67913 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.40772394D-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: 1.04992 -0.04992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026596 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29512 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 0.00000 -0.00000 -0.00000 2.53574 R4 2.54981 0.00000 0.00000 0.00001 0.00001 2.54981 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00001 -0.00000 -0.00003 -0.00003 2.60629 R7 2.56108 -0.00000 -0.00000 -0.00000 -0.00000 2.56108 R8 2.49875 -0.00001 -0.00000 -0.00001 -0.00001 2.49875 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53398 0.00001 0.00000 0.00001 0.00001 2.53399 R12 2.74946 0.00001 0.00000 0.00001 0.00001 2.74947 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18837 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86573 0.00001 0.00000 0.00001 0.00001 2.86574 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.94994 0.00001 0.00001 0.00005 0.00005 2.95000 R22 2.77736 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79948 0.00000 0.00000 0.00001 0.00001 2.79949 R24 2.78123 -0.00001 -0.00000 -0.00002 -0.00002 2.78121 R25 2.98081 0.00000 -0.00001 -0.00003 -0.00003 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74560 0.00000 0.00000 0.00001 0.00001 2.74562 R29 2.54388 0.00000 -0.00000 -0.00000 -0.00000 2.54388 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51866 0.00000 -0.00000 0.00001 0.00000 2.51866 R32 2.79270 0.00000 0.00000 0.00001 0.00001 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64710 0.00000 0.00000 0.00001 0.00001 2.64711 R39 2.61845 0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00001 2.64610 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 -0.00001 -0.00001 2.71733 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55368 -0.00000 0.00000 -0.00000 -0.00000 1.55368 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87031 A3 1.79481 -0.00001 0.00000 -0.00001 -0.00001 1.79480 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91221 -0.00000 -0.00000 -0.00001 -0.00001 1.91220 A6 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27348 0.00000 -0.00000 0.00001 0.00001 2.27349 A8 1.94957 -0.00000 0.00000 -0.00001 -0.00001 1.94956 A9 1.99855 0.00001 -0.00000 0.00001 0.00001 1.99856 A10 2.15963 -0.00000 0.00000 0.00001 0.00001 2.15964 A11 2.12501 -0.00001 -0.00000 -0.00002 -0.00002 2.12499 A12 1.92417 0.00001 -0.00000 0.00001 0.00001 1.92418 A13 2.21696 -0.00000 0.00000 0.00001 0.00001 2.21696 A14 2.14205 -0.00001 -0.00000 -0.00002 -0.00002 2.14203 A15 1.92402 0.00001 0.00000 0.00003 0.00003 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96324 -0.00000 0.00000 -0.00002 -0.00002 1.96322 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87322 A20 1.91040 0.00000 -0.00000 -0.00001 -0.00001 1.91039 A21 1.97945 0.00000 0.00000 0.00004 0.00004 1.97949 A22 2.00564 0.00001 0.00000 0.00003 0.00003 2.00567 A23 2.00204 -0.00000 0.00000 0.00001 0.00001 2.00205 A24 2.11739 -0.00001 -0.00000 -0.00005 -0.00005 2.11735 A25 2.10865 -0.00000 -0.00000 -0.00003 -0.00003 2.10862 A26 2.03188 -0.00000 -0.00001 -0.00002 -0.00003 2.03185 A27 2.14725 0.00001 -0.00000 0.00002 0.00002 2.14727 A28 1.94766 -0.00000 -0.00000 -0.00002 -0.00002 1.94764 A29 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A30 2.10658 0.00000 0.00001 0.00003 0.00004 2.10662 A31 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08541 -0.00000 0.00000 0.00001 0.00001 2.08541 A33 2.09760 -0.00000 -0.00000 -0.00001 -0.00001 2.09760 A34 2.10962 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07427 -0.00000 -0.00000 -0.00002 -0.00002 2.07426 A36 2.08175 0.00000 0.00000 0.00002 0.00002 2.08177 A37 2.01780 -0.00000 -0.00000 -0.00001 -0.00001 2.01779 A38 2.06522 -0.00000 0.00000 -0.00002 -0.00002 2.06520 A39 2.18076 0.00000 0.00000 0.00003 0.00003 2.18079 A40 2.15300 -0.00000 0.00000 0.00000 0.00000 2.15300 A41 2.06056 -0.00000 0.00000 0.00001 0.00001 2.06057 A42 2.12887 -0.00000 0.00000 -0.00002 -0.00002 2.12885 A43 2.08527 0.00001 -0.00000 0.00001 0.00001 2.08528 A44 2.18387 -0.00000 -0.00000 -0.00000 -0.00001 2.18387 A45 2.03208 0.00000 -0.00000 0.00001 0.00001 2.03208 A46 2.12823 0.00000 -0.00000 0.00003 0.00003 2.12826 A47 1.93499 -0.00000 0.00000 0.00002 0.00003 1.93501 A48 1.94965 -0.00000 -0.00000 -0.00004 -0.00004 1.94961 A49 1.99284 0.00000 -0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 0.00000 2.19238 A51 2.09790 -0.00000 0.00000 -0.00001 -0.00001 2.09789 A52 1.93215 0.00000 -0.00000 -0.00000 -0.00000 1.93214 A53 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A54 2.25114 -0.00000 0.00000 0.00000 0.00001 2.25114 A55 1.99649 0.00000 0.00000 0.00000 0.00000 1.99649 A56 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A57 2.20831 0.00000 0.00000 -0.00000 -0.00000 2.20831 A58 2.11659 0.00000 0.00000 -0.00000 -0.00000 2.11659 A59 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 -0.00000 0.00000 0.00000 2.07526 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10224 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10003 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00001 2.09090 A69 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A70 2.08730 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A74 2.07836 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14166 0.00000 -0.00000 0.00001 0.00000 3.14167 A77 3.14162 0.00000 0.00000 0.00001 0.00001 3.14163 D1 0.00855 0.00000 0.00000 0.00002 0.00002 0.00857 D2 3.13760 -0.00000 0.00000 -0.00003 -0.00002 3.13758 D3 -0.00893 -0.00000 -0.00000 -0.00003 -0.00003 -0.00896 D4 3.13211 0.00000 0.00001 0.00001 0.00002 3.13214 D5 -0.89837 0.00000 0.00000 0.00009 0.00009 -0.89828 D6 1.64385 0.00000 0.00000 0.00010 0.00010 1.64395 D7 2.86339 0.00000 0.00000 0.00009 0.00009 2.86348 D8 -0.00673 0.00000 0.00000 0.00000 0.00001 -0.00672 D9 3.13459 -0.00000 -0.00000 -0.00001 -0.00001 3.13458 D10 0.00549 0.00000 -0.00000 0.00001 0.00001 0.00549 D11 -3.13142 -0.00000 -0.00000 -0.00003 -0.00003 -3.13145 D12 -0.00132 0.00000 0.00000 0.00001 0.00002 -0.00130 D13 3.13364 0.00000 -0.00000 0.00001 0.00001 3.13365 D14 0.00508 -0.00000 -0.00000 -0.00001 -0.00001 0.00507 D15 -3.13624 0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00280 -0.00000 -0.00000 -0.00001 -0.00001 -0.00282 D17 3.13434 0.00000 0.00000 0.00002 0.00002 3.13437 D18 -3.13688 -0.00000 0.00000 -0.00001 -0.00000 -3.13689 D19 0.00027 -0.00000 0.00001 0.00003 0.00003 0.00030 D20 -0.82725 -0.00000 0.00001 -0.00001 -0.00001 -0.82726 D21 -2.98062 -0.00000 0.00001 -0.00001 -0.00000 -2.98062 D22 1.22561 0.00000 0.00001 0.00000 0.00001 1.22562 D23 2.30615 -0.00000 0.00000 -0.00002 -0.00002 2.30613 D24 0.15279 0.00000 0.00000 -0.00001 -0.00001 0.15277 D25 -1.92418 0.00000 0.00000 -0.00001 -0.00000 -1.92418 D26 -0.00561 -0.00000 -0.00000 -0.00001 -0.00001 -0.00561 D27 -3.13540 0.00000 -0.00000 0.00004 0.00003 -3.13536 D28 -0.00157 -0.00000 0.00000 -0.00002 -0.00001 -0.00158 D29 -3.13789 -0.00000 0.00000 -0.00002 -0.00002 -3.13791 D30 1.20811 0.00000 -0.00000 -0.00004 -0.00004 1.20807 D31 -1.29137 -0.00000 -0.00001 -0.00008 -0.00009 -1.29146 D32 -2.59556 0.00000 -0.00000 -0.00002 -0.00002 -2.59558 D33 -2.96603 0.00000 -0.00000 -0.00004 -0.00004 -2.96607 D34 0.81767 -0.00000 -0.00001 -0.00008 -0.00008 0.81759 D35 -0.48652 0.00000 0.00000 -0.00002 -0.00002 -0.48654 D36 -0.86377 0.00000 -0.00000 -0.00006 -0.00006 -0.86383 D37 2.91993 -0.00000 -0.00001 -0.00010 -0.00011 2.91983 D38 1.61574 0.00000 -0.00000 -0.00004 -0.00004 1.61570 D39 -0.03980 -0.00000 -0.00000 -0.00002 -0.00003 -0.03983 D40 -2.56006 -0.00000 0.00001 0.00001 0.00003 -2.56004 D41 2.45081 0.00000 0.00000 0.00002 0.00002 2.45083 D42 -0.06945 0.00000 0.00002 0.00006 0.00007 -0.06938 D43 0.07402 0.00000 0.00000 0.00003 0.00003 0.07404 D44 2.66972 -0.00000 -0.00001 -0.00006 -0.00007 2.66965 D45 -2.39756 -0.00000 -0.00000 -0.00000 -0.00001 -2.39757 D46 0.19814 -0.00000 -0.00001 -0.00009 -0.00010 0.19804 D47 -2.86958 -0.00000 0.00002 0.00001 0.00003 -2.86955 D48 0.28715 -0.00000 0.00002 -0.00000 0.00001 0.28716 D49 -0.28057 0.00000 0.00000 -0.00001 -0.00000 -0.28057 D50 2.87616 0.00000 0.00000 -0.00002 -0.00002 2.87614 D51 2.30008 0.00000 0.00002 0.00002 0.00005 2.30013 D52 -0.82637 0.00000 0.00002 0.00001 0.00003 -0.82634 D53 0.06119 -0.00000 -0.00002 0.00002 0.00000 0.06119 D54 3.06600 -0.00000 -0.00002 0.00001 -0.00001 3.06599 D55 -2.48521 0.00000 -0.00000 0.00006 0.00006 -2.48515 D56 0.51961 0.00000 -0.00000 0.00005 0.00005 0.51966 D57 1.22830 0.00000 -0.00002 0.00004 0.00002 1.22832 D58 -2.05006 0.00000 -0.00002 0.00003 0.00001 -2.05005 D59 -0.20676 -0.00000 -0.00001 -0.00003 -0.00004 -0.20680 D60 -2.55865 0.00000 -0.00001 -0.00003 -0.00004 -2.55869 D61 2.32190 -0.00000 0.00001 -0.00001 -0.00000 2.32190 D62 -0.02999 0.00000 0.00001 -0.00001 -0.00000 -0.02999 D63 3.13388 0.00000 -0.00000 0.00000 0.00000 3.13388 D64 -0.21012 -0.00000 -0.00000 0.00001 0.00001 -0.21011 D65 -0.02295 0.00000 -0.00000 0.00002 0.00002 -0.02294 D66 2.91623 0.00000 -0.00000 0.00003 0.00002 2.91625 D67 -2.83397 -0.00000 -0.00000 -0.00004 -0.00004 -2.83401 D68 0.50747 -0.00000 -0.00000 -0.00005 -0.00005 0.50742 D69 0.50592 -0.00000 -0.00000 -0.00005 -0.00005 0.50586 D70 -2.43583 -0.00000 -0.00000 -0.00006 -0.00006 -2.43589 D71 -0.27023 0.00000 0.00000 0.00009 0.00010 -0.27014 D72 2.65652 0.00000 0.00000 0.00009 0.00010 2.65662 D73 2.74744 -0.00000 -0.00000 -0.00010 -0.00011 2.74733 D74 -0.25183 -0.00000 -0.00000 -0.00010 -0.00010 -0.25193 D75 -0.11141 -0.00000 0.00001 -0.00019 -0.00018 -0.11159 D76 3.01694 -0.00000 0.00001 -0.00023 -0.00022 3.01672 D77 1.20815 0.00000 0.00001 -0.00014 -0.00013 1.20803 D78 -1.94668 0.00000 0.00001 -0.00019 -0.00017 -1.94686 D79 -2.72894 -0.00000 0.00002 -0.00012 -0.00010 -2.72904 D80 0.39941 -0.00000 0.00002 -0.00016 -0.00015 0.39926 D81 0.00797 0.00000 -0.00000 0.00003 0.00003 0.00800 D82 -3.13936 0.00000 0.00000 0.00003 0.00003 -3.13932 D83 -3.13302 -0.00000 -0.00001 -0.00001 -0.00003 -3.13304 D84 0.00284 -0.00000 -0.00001 -0.00001 -0.00002 0.00283 D85 -3.06437 -0.00000 -0.00010 -0.00001 -0.00010 -3.06448 D86 0.07856 -0.00000 -0.00010 -0.00002 -0.00011 0.07845 D87 0.08319 -0.00000 -0.00010 -0.00001 -0.00011 0.08308 D88 -3.05706 -0.00000 -0.00010 -0.00002 -0.00012 -3.05717 D89 -3.13567 -0.00000 -0.00000 -0.00001 -0.00001 -3.13568 D90 0.01125 -0.00000 -0.00001 0.00000 -0.00001 0.01124 D91 0.00459 0.00000 -0.00001 0.00000 -0.00000 0.00459 D92 -3.13168 0.00000 -0.00001 0.00001 -0.00000 -3.13168 D93 3.13672 0.00000 0.00000 0.00000 0.00001 3.13673 D94 -0.00380 0.00000 0.00000 0.00000 0.00001 -0.00379 D95 -0.00356 -0.00000 0.00000 -0.00001 -0.00000 -0.00356 D96 3.13910 -0.00000 0.00000 -0.00001 -0.00000 3.13910 D97 -0.00234 -0.00000 0.00000 -0.00000 0.00000 -0.00234 D98 -3.14139 0.00000 -0.00000 0.00001 0.00000 -3.14138 D99 3.13401 -0.00000 0.00001 -0.00001 0.00000 3.13401 D100 -0.00504 -0.00000 0.00001 -0.00000 0.00001 -0.00503 D101 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D102 -3.14109 0.00000 -0.00000 0.00001 0.00001 -3.14109 D103 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D104 -0.00203 -0.00000 0.00000 -0.00000 0.00000 -0.00203 D105 0.00200 -0.00000 -0.00000 -0.00000 -0.00001 0.00200 D106 -3.14073 0.00000 -0.00000 0.00000 -0.00000 -3.14073 D107 -3.14108 -0.00000 -0.00000 -0.00001 -0.00001 -3.14109 D108 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00001 0.00000 0.00031 D110 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14082 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001047 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-3.876743D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649927 5.299792 7.298136 2 9 0 -1.111747 7.918606 3.843865 3 9 0 3.888098 9.620548 3.884660 4 8 0 3.116275 5.624325 4.903985 5 1 0 3.257646 5.387630 3.965710 6 7 0 5.254373 7.459067 0.949596 7 7 0 4.348370 6.054604 2.457301 8 7 0 4.950735 7.089518 3.081498 9 7 0 2.054674 7.542609 8.479387 10 7 0 -0.392505 9.414619 15.445537 11 6 0 4.553713 6.322132 1.180246 12 6 0 5.482428 7.916077 2.169249 13 6 0 4.939914 7.174065 4.533955 14 6 0 3.540526 6.926918 5.063445 15 6 0 2.419608 8.004932 4.927911 16 6 0 1.063956 7.508051 4.596338 17 6 0 0.117104 8.358203 4.155730 18 6 0 0.344894 9.789606 4.256557 19 6 0 1.632335 10.179156 4.202691 20 6 0 2.658163 9.343980 4.365688 21 6 0 3.076420 7.577568 6.296861 22 6 0 2.297577 6.917367 7.365292 23 6 0 1.011617 5.521591 8.873336 24 6 0 1.324779 6.764689 9.351548 25 6 0 0.953528 7.318399 10.667567 26 6 0 0.291985 6.537541 11.624983 27 6 0 -0.057391 7.071783 12.854811 28 6 0 0.257026 8.405357 13.143659 29 6 0 0.920738 9.195183 12.198720 30 6 0 1.264457 8.650197 10.970627 31 6 0 -0.102793 8.964364 14.418702 32 1 0 4.185025 5.675278 0.397419 33 1 0 6.010608 8.819649 2.437175 34 1 0 0.835285 6.457241 4.724364 35 1 0 -0.487049 10.425321 4.554510 36 1 0 3.703483 8.371879 6.689515 37 1 0 0.448806 4.732277 9.349662 38 1 0 0.049479 5.501479 11.415594 39 1 0 -0.568880 6.464011 13.592506 40 1 0 1.161889 10.226822 12.429185 41 1 0 1.777939 9.252496 10.230860 42 1 0 5.326442 8.148958 4.819949 43 1 0 5.585542 6.392111 4.942670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139749 0.000000 3 F 5.943918 5.281734 0.000000 4 O 2.826209 4.925825 4.195775 0.000000 5 H 3.701019 5.050968 4.280377 0.977942 0.000000 6 N 7.613046 7.008242 3.892725 4.855403 4.168299 7 N 5.593302 5.933797 3.868483 2.772988 1.977330 8 N 5.646104 6.166221 2.860136 2.972120 2.558282 9 N 2.566983 5.626336 5.365705 4.194080 5.144352 10 N 9.353260 11.719820 12.329633 11.738918 12.701444 11 C 6.848776 6.460730 4.316994 4.052085 3.211213 12 C 6.916538 6.803491 2.896505 4.281307 3.817063 13 C 4.688029 6.136218 2.741019 2.421627 2.518785 14 C 3.348991 4.910648 2.960741 1.379189 1.911661 15 C 3.678064 3.695007 2.419722 2.480566 2.911771 16 C 3.538288 2.338472 3.597904 2.802692 3.115470 17 C 4.645227 1.341857 3.985898 4.126621 4.327056 18 C 5.577879 2.406815 3.566677 5.044728 5.286408 19 C 5.778432 3.573350 2.345560 4.841526 5.065226 20 C 5.096200 4.064014 1.349303 3.786220 4.021451 21 C 2.868048 4.865618 3.263633 2.399344 3.203582 22 C 1.743705 5.002641 4.685269 2.898319 3.849543 23 C 1.714027 5.962377 7.068414 4.493983 5.398831 24 C 2.543255 6.132109 6.679326 4.928560 5.885535 25 C 3.989086 7.154615 7.740764 6.384844 7.345183 26 C 4.700812 8.026431 9.074666 7.347271 8.293485 27 C 6.077131 9.111857 10.125547 8.682334 9.635453 28 C 6.764233 9.412579 10.019504 9.154326 10.116578 29 C 6.302500 8.692770 8.837972 8.413356 9.367019 30 C 4.986079 7.548000 7.618137 7.027750 7.980351 31 C 8.197778 10.674211 11.283786 10.585277 11.547754 32 H 7.361223 6.705692 5.273913 4.631842 3.698036 33 H 7.418482 7.315641 2.691041 4.967133 4.657679 34 H 2.937283 2.588783 4.475631 2.434939 2.754533 35 H 6.193965 2.679344 4.498697 6.012956 6.304582 36 H 3.745027 5.611561 3.075788 3.328961 4.064926 37 H 2.444079 6.549948 8.098776 5.260721 6.107865 38 H 4.422168 8.032561 9.403015 7.198707 8.112094 39 H 6.774777 9.871502 11.138701 9.475011 10.415186 40 H 7.130320 9.176329 8.989366 9.035001 9.971980 41 H 4.923528 7.136053 6.697947 6.582580 7.508584 42 H 5.270287 6.515833 2.260349 3.356438 3.554515 43 H 4.714917 6.956381 3.797829 2.586169 2.717081 6 7 8 9 10 6 N 0.000000 7 N 2.250895 0.000000 8 N 2.184896 1.350375 0.000000 9 N 8.181859 6.613677 6.142448 0.000000 10 N 15.679405 14.228840 13.668423 7.617110 0.000000 11 C 1.355265 1.320835 2.088365 7.811031 15.411913 12 C 1.322279 2.198668 1.340931 7.190745 14.595215 13 C 3.609396 2.432202 1.454955 4.901721 12.349794 14 C 4.488231 2.864530 2.437877 3.775644 11.377400 15 C 4.915370 3.691588 3.264021 3.599986 10.977962 16 C 5.555244 4.180355 4.192489 4.007591 11.111319 17 C 6.122032 5.108311 5.111509 4.807637 11.350571 18 C 6.361635 5.763279 5.466719 5.079826 11.219521 19 C 5.576798 5.237858 4.670622 5.041813 11.449283 20 C 4.686458 4.161579 3.462316 4.531187 11.492373 21 C 5.775012 4.321979 3.753639 2.410105 9.955224 22 C 7.085001 5.388737 5.041803 1.300437 8.874862 23 C 9.194588 7.251450 7.177773 2.308176 7.766663 24 C 9.301434 7.561546 7.250283 1.377886 6.863519 25 C 10.628077 8.973885 8.577791 2.459863 5.388408 26 C 11.808404 10.036627 9.746782 3.743262 4.831432 27 C 13.042200 11.338148 10.981771 4.881274 3.508995 28 C 13.212272 11.681755 11.180762 5.072604 2.595985 29 C 12.179380 10.793848 10.188152 4.224955 3.509214 30 C 10.851695 9.419360 8.846622 2.838569 4.832669 31 C 14.573331 13.090251 12.553302 6.476999 1.158038 32 H 2.151814 2.100876 3.129004 8.564083 16.167322 33 H 2.153130 3.226285 2.128811 7.334069 14.511076 34 H 5.897530 4.200412 4.476127 4.094524 11.189152 35 H 7.399866 6.847097 6.547278 5.493181 10.938232 36 H 6.015410 4.867985 4.027142 2.570973 9.722775 37 H 10.054351 8.028686 8.069314 3.351739 7.732517 38 H 11.851591 9.951756 9.798028 4.099797 5.634576 39 H 13.955057 12.179482 11.888596 5.847256 3.488684 40 H 12.497595 11.269408 10.563015 4.858289 3.489154 41 H 10.071934 8.789873 8.115324 2.463322 5.650661 42 H 3.932019 3.305306 2.070212 4.946071 12.133070 43 H 4.146410 2.796706 2.086461 5.128259 12.457239 11 12 13 14 15 11 C 0.000000 12 C 2.093155 0.000000 13 C 3.481709 2.537073 0.000000 14 C 4.058515 3.622954 1.516486 0.000000 15 C 4.629386 4.122982 2.682814 1.561071 0.000000 16 C 5.025385 5.057682 3.890822 2.586369 1.481426 17 C 5.716869 5.738317 4.980436 3.819992 2.454096 18 C 6.261088 5.853309 5.294546 4.365560 2.817839 19 C 5.704932 4.907099 4.481115 3.867705 2.423426 20 C 4.782438 3.852236 3.153290 2.666012 1.471752 21 C 5.471586 4.789639 2.596780 1.469712 1.577360 22 C 6.610540 6.175723 3.881277 2.616010 2.671799 23 C 8.507111 8.406336 6.082139 4.783888 4.869886 24 C 8.797275 8.378374 6.037052 4.829459 4.722861 25 C 10.196231 9.648293 7.316646 6.184820 5.963586 26 C 11.282785 10.874372 8.502417 7.332012 7.178494 27 C 12.574566 12.065806 9.706707 8.583203 8.357154 28 C 12.881172 12.164782 9.877882 8.846300 8.505035 29 C 11.952392 11.092133 8.887481 7.932242 7.518508 30 C 10.587287 9.787465 7.557692 6.560867 6.185883 31 C 14.280096 13.503433 11.240209 10.244305 9.867022 32 H 1.080356 3.137485 4.463983 4.873785 5.391600 33 H 3.152777 1.080371 2.872424 4.071982 4.445539 34 H 5.138650 5.500250 4.171100 2.766568 2.224153 35 H 7.323326 6.900756 6.326376 5.359030 3.800838 36 H 5.939393 4.879057 2.758615 2.181414 2.210482 37 H 9.279938 9.329109 7.023063 5.722485 5.843476 38 H 11.212669 10.992821 8.606443 7.387089 7.346755 39 H 13.428525 13.008368 10.625834 9.478733 9.294122 40 H 12.381022 11.369824 9.269707 8.414357 7.923873 41 H 9.909872 8.972114 6.839057 5.934409 5.485383 42 H 4.145098 2.665478 1.087021 2.177653 2.912402 43 H 3.901974 3.166224 1.093314 2.117238 3.553104 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416194 1.452917 0.000000 19 C 2.759133 2.369388 1.346163 0.000000 20 C 2.442403 2.733646 2.358327 1.332820 0.000000 21 C 2.635645 3.735155 4.064134 3.638569 2.650393 22 C 3.088338 4.139053 4.661219 4.591716 3.875061 23 C 4.716086 5.576946 6.322588 6.625188 6.135199 24 C 4.820025 5.567252 6.005766 6.185782 5.769702 25 C 6.075194 6.647166 6.897706 7.102065 6.835382 26 C 7.137203 7.689937 8.054341 8.375459 8.134634 27 C 8.345665 8.795416 9.026537 9.347199 9.197952 28 C 8.632091 8.989142 8.994690 9.218392 9.148730 29 C 7.788654 8.126257 7.985166 8.087710 8.024785 30 C 6.478908 6.916972 6.871869 6.948237 6.785939 31 C 9.998049 10.283208 10.205422 10.433277 10.432166 32 H 5.543560 6.153939 6.824020 6.425047 5.615856 33 H 5.554426 6.156278 6.029203 4.912696 3.902944 34 H 1.082996 2.110162 3.400585 3.841885 3.432899 35 H 3.304215 2.190207 1.088595 2.162444 3.331263 36 H 3.477743 4.391169 4.382848 3.706777 2.727242 37 H 5.538720 6.343051 7.178237 7.586866 7.140663 38 H 7.180372 7.801991 8.350276 8.741399 8.442229 39 H 9.202565 9.649419 9.952613 10.335196 10.190300 40 H 8.291852 8.545957 8.224992 8.240073 8.248530 41 H 5.941439 6.361237 6.167204 6.100715 5.931561 42 H 4.316197 5.255680 5.274937 4.260180 2.958741 43 H 4.670119 5.864180 6.283161 5.524230 4.197141 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889560 2.424062 0.000000 24 C 3.613880 2.216948 1.368229 0.000000 25 C 4.865893 3.587801 2.539913 1.475238 0.000000 26 C 6.101116 4.723519 3.020197 2.507342 1.401436 27 C 7.285829 5.975328 4.404318 3.778565 2.422150 28 C 7.450696 6.306148 5.207800 4.267552 2.792423 29 C 6.488111 5.517804 4.955978 3.765227 2.422359 30 C 5.126191 4.131402 3.775014 2.485999 1.400788 31 C 8.831472 7.726744 6.621607 5.705487 4.230370 32 H 6.296914 7.325059 9.051812 9.462782 10.891206 33 H 5.004938 6.456905 8.791545 8.601652 9.775846 34 H 2.958136 3.053607 4.256819 4.663150 6.006433 35 H 4.883011 5.287758 6.704090 6.300359 7.006974 36 H 1.085502 2.132804 4.487689 3.915062 4.949442 37 H 4.931494 3.482858 1.080120 2.213150 2.946124 38 H 6.298726 4.843927 2.718307 2.735394 2.162880 39 H 8.231322 6.870248 5.065244 4.654254 3.406314 40 H 6.949056 6.155104 5.899648 4.635164 3.406705 41 H 4.468533 3.732872 4.043485 2.677261 2.147346 42 H 2.751428 4.143623 6.476938 6.202008 7.348935 43 H 3.087852 4.117730 6.093334 6.142566 7.422129 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.407558 1.400254 0.000000 29 C 2.790621 2.428172 1.399018 0.000000 30 C 2.416029 2.790846 2.407682 1.386854 0.000000 31 C 3.721584 2.455541 1.437947 2.455446 3.722539 32 H 11.914590 13.233856 13.614300 12.740329 11.365412 33 H 11.060130 12.182068 12.161585 11.015242 9.765985 34 H 6.922439 8.202360 8.661067 7.960504 6.633932 35 H 8.106374 8.962467 8.854794 7.869501 6.883705 36 H 6.273911 7.337936 7.316774 6.226784 4.935001 37 H 2.908721 4.244478 5.284195 5.315767 4.317744 38 H 1.084471 2.132749 3.385527 3.875026 3.404202 39 H 2.148870 1.084067 2.156944 3.408944 3.874891 40 H 3.874825 3.409116 2.155687 1.084227 2.150270 41 H 3.394498 3.874153 3.393408 2.147219 1.083366 42 H 8.616897 9.731648 9.749302 8.657429 7.387950 43 H 8.526206 9.742002 9.985112 9.070163 7.752870 31 32 33 34 35 31 C 0.000000 32 H 15.026638 0.000000 33 H 13.451825 4.168984 0.000000 34 H 10.057129 5.527628 6.131572 0.000000 35 H 9.979194 7.853190 7.020032 4.186058 0.000000 36 H 8.635920 6.862507 4.858571 3.969158 5.131806 37 H 6.626461 9.746345 9.768456 4.951591 7.502004 38 H 4.586220 11.770010 11.276406 6.804670 8.462065 39 H 2.674248 14.047492 13.163590 8.978624 9.868335 40 H 2.674210 13.214360 11.195110 8.583746 8.047913 41 H 4.599803 10.737184 8.879436 6.246883 6.223073 42 H 11.057918 5.194294 2.568174 4.800160 6.248918 43 H 11.347635 4.809844 3.514418 4.755716 7.300261 36 37 38 39 40 36 H 0.000000 37 H 5.560217 0.000000 38 H 6.627727 2.240360 0.000000 39 H 8.339325 4.694286 2.459224 0.000000 40 H 6.545559 6.338926 4.959202 4.302048 0.000000 41 H 4.126056 4.793275 4.296661 4.958212 2.482229 42 H 2.485753 7.482202 8.852007 10.702880 8.919726 43 H 3.242389 6.968693 8.563875 10.616107 9.503769 41 42 43 41 H 0.000000 42 H 6.564117 0.000000 43 H 7.116502 1.780086 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278271 0.0637813 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4467027700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000208 0.000075 -0.000059 Rot= 1.000000 -0.000002 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2438 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2456. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001784 -0.000002218 -0.000002420 2 9 0.000003038 0.000002952 0.000000921 3 9 0.000002045 0.000003409 -0.000000242 4 8 0.000002230 0.000002959 -0.000000782 5 1 0.000000458 0.000001753 0.000000675 6 7 0.000003913 0.000006809 -0.000000826 7 7 -0.000000506 -0.000000243 -0.000000330 8 7 -0.000002093 0.000003187 0.000001527 9 7 0.000000625 -0.000000827 0.000000152 10 7 -0.000000328 -0.000002505 0.000001140 11 6 0.000000636 0.000003671 0.000005580 12 6 0.000000267 -0.000002110 -0.000006483 13 6 0.000001776 0.000001086 -0.000001315 14 6 -0.000005461 -0.000009152 0.000001209 15 6 0.000006692 0.000006669 -0.000002104 16 6 -0.000000832 0.000002223 0.000000339 17 6 -0.000003877 -0.000003420 -0.000000675 18 6 0.000002683 0.000002123 0.000000843 19 6 0.000001613 0.000006614 0.000000256 20 6 -0.000006759 -0.000005051 0.000003596 21 6 -0.000000685 0.000001428 -0.000003921 22 6 0.000001416 0.000000052 0.000003126 23 6 0.000002003 -0.000000911 -0.000003901 24 6 -0.000000878 -0.000000066 0.000000520 25 6 -0.000000560 -0.000001684 -0.000000576 26 6 0.000000149 -0.000001967 -0.000002194 27 6 -0.000000769 -0.000001566 0.000001203 28 6 -0.000000172 -0.000001996 0.000000440 29 6 0.000000025 -0.000002071 0.000000038 30 6 -0.000000353 -0.000002047 0.000000768 31 6 -0.000001531 -0.000005570 0.000000176 32 1 0.000000398 0.000003085 -0.000000268 33 1 -0.000000331 0.000002025 0.000001754 34 1 0.000000155 0.000001009 -0.000000900 35 1 -0.000000548 0.000000101 0.000000908 36 1 -0.000000914 -0.000000021 0.000002370 37 1 -0.000000025 -0.000000285 -0.000001068 38 1 -0.000000379 -0.000001520 -0.000000832 39 1 -0.000000442 -0.000002432 -0.000000592 40 1 -0.000000617 -0.000002729 0.000001373 41 1 -0.000000240 -0.000001833 0.000000275 42 1 -0.000000567 0.000000540 0.000000841 43 1 0.000000530 0.000000532 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009152 RMS 0.000002497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004280 RMS 0.000001117 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -4.82D-09 DEPred=-3.88D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.27D-04 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00168 0.00269 0.00819 0.00886 Eigenvalues --- 0.01344 0.01486 0.01569 0.01696 0.01789 Eigenvalues --- 0.01792 0.01862 0.01878 0.02012 0.02073 Eigenvalues --- 0.02096 0.02144 0.02147 0.02173 0.02180 Eigenvalues --- 0.02182 0.02205 0.02209 0.02228 0.02367 Eigenvalues --- 0.02448 0.02484 0.02518 0.02535 0.02589 Eigenvalues --- 0.02817 0.03246 0.04400 0.04742 0.05682 Eigenvalues --- 0.05787 0.05925 0.06438 0.06688 0.06985 Eigenvalues --- 0.08004 0.08593 0.09187 0.10344 0.12289 Eigenvalues --- 0.12886 0.15140 0.15806 0.15861 0.15974 Eigenvalues --- 0.15997 0.16000 0.16006 0.16014 0.16079 Eigenvalues --- 0.16514 0.17011 0.17772 0.19620 0.20829 Eigenvalues --- 0.22006 0.22619 0.22776 0.22902 0.23779 Eigenvalues --- 0.23840 0.24128 0.24405 0.24592 0.24847 Eigenvalues --- 0.25007 0.25338 0.26016 0.26531 0.27752 Eigenvalues --- 0.29581 0.29989 0.30708 0.31162 0.32540 Eigenvalues --- 0.33214 0.33580 0.34255 0.34440 0.34982 Eigenvalues --- 0.34993 0.35112 0.35260 0.35295 0.35382 Eigenvalues --- 0.35430 0.35446 0.35572 0.35650 0.35878 Eigenvalues --- 0.35997 0.36025 0.36984 0.39955 0.41916 Eigenvalues --- 0.42498 0.43460 0.45743 0.46074 0.46559 Eigenvalues --- 0.46754 0.47819 0.48160 0.48904 0.50395 Eigenvalues --- 0.50490 0.51128 0.51918 0.52302 0.53901 Eigenvalues --- 0.55031 0.56599 0.57967 0.58701 0.62018 Eigenvalues --- 0.64667 0.66947 1.29668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.04803148D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27267558D-04 Quartic linear search produced a step of 0.28688. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00001 -0.00001 2.53574 R4 2.54981 0.00000 0.00000 0.00001 0.00001 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60629 -0.00000 -0.00001 -0.00001 -0.00002 2.60627 R7 2.56108 0.00000 -0.00000 0.00000 0.00000 2.56108 R8 2.49875 -0.00000 -0.00000 -0.00001 -0.00001 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74947 -0.00000 0.00000 -0.00001 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86574 0.00000 0.00000 0.00000 0.00001 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95000 0.00000 0.00002 0.00001 0.00003 2.95002 R22 2.77735 -0.00000 -0.00000 -0.00001 -0.00001 2.77734 R23 2.79949 0.00000 0.00000 -0.00001 -0.00000 2.79949 R24 2.78121 -0.00000 -0.00001 -0.00001 -0.00002 2.78119 R25 2.98078 0.00000 -0.00001 0.00002 0.00001 2.98079 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00001 -0.00000 2.74561 R29 2.54388 0.00000 -0.00000 0.00001 0.00001 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51866 0.00000 0.00000 0.00001 0.00001 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71732 R45 2.62077 0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 -0.00000 0.00000 -0.00000 2.04727 A1 1.55368 -0.00000 -0.00000 -0.00001 -0.00001 1.55367 A2 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79480 -0.00000 -0.00000 -0.00001 -0.00001 1.79479 A4 1.79501 -0.00000 -0.00000 -0.00001 -0.00001 1.79500 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 0.00000 -0.00001 -0.00001 2.09746 A7 2.27349 0.00000 0.00000 0.00001 0.00001 2.27349 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99856 0.00000 0.00000 0.00001 0.00001 1.99857 A10 2.15964 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00001 -0.00000 -0.00001 2.12498 A12 1.92418 0.00000 0.00000 0.00000 0.00001 1.92419 A13 2.21696 -0.00000 0.00000 0.00000 0.00001 2.21697 A14 2.14203 -0.00000 -0.00001 -0.00001 -0.00001 2.14202 A15 1.92405 0.00000 0.00001 -0.00001 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00001 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96322 -0.00000 -0.00001 -0.00000 -0.00001 1.96321 A19 1.87322 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97949 -0.00000 0.00001 0.00000 0.00001 1.97950 A22 2.00567 0.00000 0.00001 0.00000 0.00001 2.00568 A23 2.00205 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11735 -0.00000 -0.00001 -0.00001 -0.00003 2.11732 A25 2.10862 -0.00000 -0.00001 0.00000 -0.00001 2.10861 A26 2.03185 -0.00000 -0.00001 -0.00000 -0.00001 2.03184 A27 2.14727 0.00000 0.00001 0.00002 0.00002 2.14730 A28 1.94764 -0.00000 -0.00000 0.00000 -0.00000 1.94764 A29 2.07650 -0.00000 0.00000 -0.00001 -0.00001 2.07649 A30 2.10662 0.00000 0.00001 -0.00001 0.00000 2.10662 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10007 A32 2.08541 -0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07426 -0.00000 -0.00001 -0.00000 -0.00001 2.07425 A36 2.08177 -0.00000 0.00000 -0.00000 0.00000 2.08177 A37 2.01779 0.00000 -0.00000 0.00003 0.00003 2.01782 A38 2.06520 -0.00000 -0.00001 -0.00002 -0.00002 2.06518 A39 2.18079 0.00000 0.00001 -0.00000 0.00000 2.18079 A40 2.15300 -0.00000 0.00000 -0.00005 -0.00004 2.15296 A41 2.06057 0.00000 0.00000 -0.00001 -0.00001 2.06056 A42 2.12885 -0.00000 -0.00001 -0.00002 -0.00002 2.12883 A43 2.08528 0.00000 0.00000 0.00003 0.00003 2.08531 A44 2.18387 -0.00000 -0.00000 -0.00001 -0.00001 2.18385 A45 2.03208 0.00000 0.00000 0.00001 0.00002 2.03210 A46 2.12826 0.00000 0.00001 0.00000 0.00001 2.12827 A47 1.93501 -0.00000 0.00001 -0.00000 0.00000 1.93502 A48 1.94961 -0.00000 -0.00001 -0.00000 -0.00001 1.94960 A49 1.99285 0.00000 0.00000 0.00001 0.00001 1.99286 A50 2.19238 -0.00000 0.00000 -0.00001 -0.00001 2.19237 A51 2.09789 -0.00000 -0.00000 0.00000 0.00000 2.09789 A52 1.93214 0.00000 -0.00000 0.00001 0.00001 1.93215 A53 2.09990 -0.00000 -0.00000 0.00000 0.00000 2.09990 A54 2.25114 -0.00000 0.00000 -0.00001 -0.00001 2.25113 A55 1.99649 -0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07837 -0.00000 -0.00000 0.00000 0.00000 2.07837 A57 2.20831 0.00000 -0.00000 0.00000 0.00000 2.20831 A58 2.11659 0.00000 -0.00000 0.00000 0.00000 2.11659 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 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-0.00000 0.00002 0.00002 -2.98060 D22 1.22562 -0.00000 0.00000 0.00001 0.00001 1.22563 D23 2.30613 0.00000 -0.00001 0.00005 0.00004 2.30617 D24 0.15277 0.00000 -0.00000 0.00005 0.00005 0.15282 D25 -1.92418 0.00000 -0.00000 0.00004 0.00004 -1.92414 D26 -0.00561 -0.00000 -0.00000 -0.00000 -0.00001 -0.00562 D27 -3.13536 -0.00000 0.00001 -0.00004 -0.00003 -3.13539 D28 -0.00158 0.00000 -0.00000 0.00001 0.00001 -0.00157 D29 -3.13791 0.00000 -0.00000 0.00002 0.00001 -3.13789 D30 1.20807 0.00000 -0.00001 0.00004 0.00002 1.20809 D31 -1.29146 -0.00000 -0.00003 0.00005 0.00002 -1.29144 D32 -2.59558 0.00000 -0.00001 0.00005 0.00004 -2.59554 D33 -2.96607 0.00000 -0.00001 0.00003 0.00002 -2.96605 D34 0.81759 -0.00000 -0.00002 0.00005 0.00002 0.81761 D35 -0.48654 0.00000 -0.00000 0.00004 0.00004 -0.48650 D36 -0.86383 0.00000 -0.00002 0.00004 0.00002 -0.86381 D37 2.91983 -0.00000 -0.00003 0.00005 0.00002 2.91985 D38 1.61570 0.00000 -0.00001 0.00005 0.00004 1.61574 D39 -0.03983 -0.00000 -0.00001 0.00001 0.00000 -0.03983 D40 -2.56004 -0.00000 0.00001 -0.00002 -0.00002 -2.56005 D41 2.45083 0.00000 0.00001 -0.00000 0.00000 2.45083 D42 -0.06938 -0.00000 0.00002 -0.00004 -0.00001 -0.06939 D43 0.07404 0.00000 0.00001 0.00000 0.00001 0.07406 D44 2.66965 -0.00000 -0.00002 0.00000 -0.00002 2.66964 D45 -2.39757 0.00000 -0.00000 -0.00001 -0.00001 -2.39758 D46 0.19804 -0.00000 -0.00003 -0.00001 -0.00003 0.19800 D47 -2.86955 -0.00000 0.00001 -0.00000 0.00001 -2.86955 D48 0.28716 -0.00000 0.00000 -0.00000 -0.00000 0.28716 D49 -0.28057 0.00000 -0.00000 0.00003 0.00003 -0.28054 D50 2.87614 0.00000 -0.00001 0.00003 0.00002 2.87617 D51 2.30013 0.00000 0.00001 0.00001 0.00002 2.30015 D52 -0.82634 0.00000 0.00001 0.00001 0.00002 -0.82632 D53 0.06119 -0.00000 0.00000 -0.00004 -0.00004 0.06115 D54 3.06599 -0.00000 -0.00000 0.00001 0.00001 3.06600 D55 -2.48515 -0.00000 0.00002 -0.00007 -0.00005 -2.48520 D56 0.51966 0.00000 0.00001 -0.00002 -0.00001 0.51965 D57 1.22832 0.00000 0.00001 -0.00005 -0.00004 1.22828 D58 -2.05005 0.00000 0.00000 0.00000 0.00000 -2.05005 D59 -0.20680 0.00000 -0.00001 0.00001 -0.00000 -0.20680 D60 -2.55869 0.00000 -0.00001 0.00001 0.00000 -2.55869 D61 2.32190 -0.00000 -0.00000 -0.00001 -0.00001 2.32189 D62 -0.02999 -0.00000 -0.00000 -0.00000 -0.00001 -0.02999 D63 3.13388 0.00000 0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 -0.00000 0.00000 -0.00001 -0.00001 -0.21012 D65 -0.02294 0.00000 0.00000 0.00000 0.00001 -0.02293 D66 2.91625 0.00000 0.00001 -0.00001 -0.00000 2.91625 D67 -2.83401 -0.00000 -0.00001 -0.00002 -0.00003 -2.83404 D68 0.50742 -0.00000 -0.00001 -0.00005 -0.00006 0.50736 D69 0.50586 -0.00000 -0.00002 -0.00001 -0.00002 0.50584 D70 -2.43589 -0.00000 -0.00002 -0.00004 -0.00005 -2.43594 D71 -0.27014 0.00000 0.00003 0.00002 0.00005 -0.27009 D72 2.65662 -0.00000 0.00003 0.00005 0.00007 2.65669 D73 2.74733 0.00000 -0.00003 0.00005 0.00002 2.74735 D74 -0.25193 -0.00000 -0.00003 -0.00000 -0.00003 -0.25196 D75 -0.11159 -0.00000 -0.00005 -0.00004 -0.00009 -0.11168 D76 3.01672 -0.00000 -0.00006 -0.00000 -0.00007 3.01665 D77 1.20803 -0.00000 -0.00004 -0.00004 -0.00007 1.20795 D78 -1.94686 0.00000 -0.00005 0.00000 -0.00005 -1.94691 D79 -2.72904 -0.00000 -0.00003 -0.00004 -0.00007 -2.72911 D80 0.39926 -0.00000 -0.00004 -0.00001 -0.00005 0.39922 D81 0.00800 -0.00000 0.00001 -0.00002 -0.00001 0.00799 D82 -3.13932 -0.00000 0.00001 -0.00002 -0.00001 -3.13934 D83 -3.13304 -0.00000 -0.00001 0.00001 -0.00000 -3.13304 D84 0.00283 -0.00000 -0.00001 0.00000 -0.00000 0.00282 D85 -3.06448 -0.00000 -0.00003 0.00004 0.00001 -3.06447 D86 0.07845 -0.00000 -0.00003 0.00004 0.00001 0.07846 D87 0.08308 -0.00000 -0.00003 0.00004 0.00001 0.08310 D88 -3.05717 -0.00000 -0.00003 0.00005 0.00001 -3.05716 D89 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D90 0.01124 -0.00000 -0.00000 0.00001 0.00000 0.01124 D91 0.00459 -0.00000 -0.00000 0.00000 0.00000 0.00459 D92 -3.13168 0.00000 -0.00000 0.00000 0.00000 -3.13168 D93 3.13673 0.00000 0.00000 -0.00000 -0.00000 3.13673 D94 -0.00379 0.00000 0.00000 -0.00000 0.00000 -0.00379 D95 -0.00356 -0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D96 3.13910 0.00000 -0.00000 0.00000 0.00000 3.13910 D97 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D100 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D101 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D102 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13807 0.00000 -0.00000 -0.00000 -0.00000 3.13807 D104 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D105 0.00200 0.00000 -0.00000 0.00000 0.00000 0.00200 D106 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 -0.00000 0.00001 0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 0.00000 -0.00000 0.00000 0.00031 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.660602D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649850 5.299833 7.298097 2 9 0 -1.111734 7.918557 3.843792 3 9 0 3.888089 9.620571 3.884700 4 8 0 3.116288 5.624314 4.904031 5 1 0 3.257676 5.387602 3.965764 6 7 0 5.254392 7.459076 0.949617 7 7 0 4.348359 6.054627 2.457329 8 7 0 4.950724 7.089543 3.081521 9 7 0 2.054698 7.542609 8.479402 10 7 0 -0.392439 9.414601 15.445569 11 6 0 4.553720 6.322149 1.180278 12 6 0 5.482436 7.916089 2.169268 13 6 0 4.939908 7.174079 4.533976 14 6 0 3.540520 6.926907 5.063466 15 6 0 2.419597 8.004932 4.927892 16 6 0 1.063957 7.508030 4.596313 17 6 0 0.117108 8.358165 4.155664 18 6 0 0.344880 9.789572 4.256459 19 6 0 1.632316 10.179166 4.202642 20 6 0 2.658133 9.343973 4.365670 21 6 0 3.076399 7.577582 6.296855 22 6 0 2.297564 6.917380 7.365291 23 6 0 1.011564 5.521624 8.873305 24 6 0 1.324773 6.764701 9.351546 25 6 0 0.953537 7.318399 10.667575 26 6 0 0.291971 6.537547 11.624979 27 6 0 -0.057390 7.071781 12.854816 28 6 0 0.257063 8.405343 13.143683 29 6 0 0.920801 9.195163 12.198755 30 6 0 1.264504 8.650184 10.970655 31 6 0 -0.102745 8.964339 14.418731 32 1 0 4.185029 5.675293 0.397455 33 1 0 6.010617 8.819658 2.437202 34 1 0 0.835290 6.457223 4.724361 35 1 0 -0.487105 10.425272 4.554330 36 1 0 3.703448 8.371900 6.689517 37 1 0 0.448720 4.732327 9.349619 38 1 0 0.049436 5.501495 11.415577 39 1 0 -0.568898 6.464016 13.592503 40 1 0 1.161978 10.226792 12.429237 41 1 0 1.778003 9.252477 10.230895 42 1 0 5.326415 8.148977 4.819979 43 1 0 5.585548 6.392133 4.942685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139678 0.000000 3 F 5.943885 5.281738 0.000000 4 O 2.826177 4.925833 4.195805 0.000000 5 H 3.700980 5.050976 4.280423 0.977941 0.000000 6 N 7.613031 7.008205 3.892757 4.855433 4.168336 7 N 5.593272 5.933728 3.868487 2.772998 1.977343 8 N 5.646091 6.166176 2.860138 2.972136 2.558300 9 N 2.566989 5.626413 5.365681 4.194056 5.144331 10 N 9.353265 11.719931 12.329600 11.738887 12.701417 11 C 6.848744 6.460665 4.317007 4.052101 3.211237 12 C 6.916531 6.803463 2.896534 4.281333 3.817093 13 C 4.688032 6.136202 2.741022 2.421632 2.518783 14 C 3.348967 4.910646 2.960763 1.379181 1.911651 15 C 3.678035 3.695001 2.419712 2.480582 2.911784 16 C 3.538226 2.338472 3.597908 2.802702 3.115480 17 C 4.645167 1.341854 3.985898 4.126630 4.327064 18 C 5.577837 2.406807 3.566664 5.044742 5.286419 19 C 5.778412 3.573366 2.345554 4.841569 5.065274 20 C 5.096158 4.063996 1.349307 3.786238 4.021473 21 C 2.868042 4.865619 3.263608 2.399334 3.203570 22 C 1.743705 5.002662 4.685245 2.898298 3.849523 23 C 1.714025 5.962356 7.068376 4.493946 5.398791 24 C 2.543259 6.132154 6.679296 4.928529 5.885505 25 C 3.989091 7.154687 7.740735 6.384815 7.345155 26 C 4.700817 8.026485 9.074636 7.347238 8.293453 27 C 6.077137 9.111928 10.125518 8.682302 9.635422 28 C 6.764238 9.412680 10.019475 9.154297 10.116552 29 C 6.302504 8.692890 8.837945 8.413330 9.366998 30 C 4.986084 7.548110 7.618110 7.027725 7.980331 31 C 8.197782 10.674318 11.283759 10.585248 11.547728 32 H 7.361179 6.705608 5.273924 4.631850 3.698051 33 H 7.418474 7.315625 2.691067 4.967153 4.657703 34 H 2.937206 2.588784 4.475643 2.434947 2.754544 35 H 6.193945 2.679299 4.498696 6.012980 6.304595 36 H 3.745027 5.611564 3.075755 3.328955 4.064920 37 H 2.444079 6.549902 8.098736 5.260686 6.107825 38 H 4.422175 8.032586 9.402986 7.198673 8.112058 39 H 6.774785 9.871562 11.138672 9.474980 10.415154 40 H 7.130326 9.176469 8.989343 9.034980 9.971965 41 H 4.923527 7.136177 6.697921 6.582557 7.508566 42 H 5.270277 6.515812 2.260336 3.356434 3.554513 43 H 4.714955 6.956373 3.797830 2.586172 2.717065 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181851 6.613648 6.142423 0.000000 10 N 15.679394 14.228808 13.668393 7.617107 0.000000 11 C 1.355267 1.320834 2.088357 7.811008 15.411888 12 C 1.322275 2.198670 1.340933 7.190735 14.595200 13 C 3.609398 2.432194 1.454953 4.901697 12.349766 14 C 4.488241 2.864511 2.437874 3.775630 11.377384 15 C 4.915353 3.691544 3.263989 3.600017 10.977989 16 C 5.555226 4.180303 4.192456 4.007636 11.111366 17 C 6.121992 5.108240 5.111461 4.807712 11.350667 18 C 6.361581 5.763204 5.466665 5.079919 11.219645 19 C 5.576781 5.237827 4.670601 5.041877 11.449350 20 C 4.686450 4.161541 3.462292 4.531207 11.492395 21 C 5.775003 4.321948 3.753618 2.410105 9.955222 22 C 7.084994 5.388710 5.041784 1.300438 8.874859 23 C 9.194571 7.251416 7.177751 2.308175 7.766669 24 C 9.301423 7.561515 7.250259 1.377885 6.863520 25 C 10.628069 8.973855 8.577767 2.459863 5.388408 26 C 11.808395 10.036598 9.746761 3.743262 4.831435 27 C 13.042192 11.338119 10.981749 4.881274 3.508998 28 C 13.212265 11.681726 11.180737 5.072604 2.595985 29 C 12.179372 10.793818 10.188124 4.224955 3.509210 30 C 10.851689 9.419331 8.846596 2.838568 4.832665 31 C 14.573324 13.090221 12.553276 6.476998 1.158039 32 H 2.151814 2.100870 3.128994 8.564056 16.167294 33 H 2.153130 3.226284 2.128807 7.334053 14.511055 34 H 5.897530 4.200377 4.476108 4.094552 11.189178 35 H 7.399801 6.847018 6.547231 5.493333 10.938442 36 H 6.015407 4.867964 4.027129 2.570951 9.722755 37 H 10.054337 8.028657 8.069298 3.351736 7.732519 38 H 11.851582 9.951728 9.798010 4.099798 5.634580 39 H 13.955050 12.179454 11.888576 5.847257 3.488688 40 H 12.497591 11.269380 10.562988 4.858290 3.489144 41 H 10.071926 8.789841 8.115293 2.463318 5.650657 42 H 3.932029 3.305301 2.070213 4.946028 12.133024 43 H 4.146399 2.796702 2.086459 5.128242 12.457216 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537077 0.000000 14 C 4.058504 3.622968 1.516489 0.000000 15 C 4.629347 4.122970 2.682807 1.561085 0.000000 16 C 5.025342 5.057669 3.890811 2.586368 1.481424 17 C 5.716801 5.738288 4.980419 3.819994 2.454091 18 C 6.261009 5.853271 5.294535 4.365572 2.817838 19 C 5.704898 4.907091 4.481126 3.867744 2.423446 20 C 4.782404 3.852235 3.153294 2.666033 1.471741 21 C 5.471559 4.789633 2.596772 1.469706 1.577364 22 C 6.610517 6.175718 3.881265 2.615995 2.671812 23 C 8.507078 8.406324 6.082127 4.783860 4.869873 24 C 8.797248 8.378364 6.037034 4.829439 4.722873 25 C 10.196207 9.648284 7.316626 6.184803 5.963608 26 C 11.282760 10.874364 8.502401 7.331994 7.178509 27 C 12.574542 12.065797 9.706690 8.583186 8.357174 28 C 12.881149 12.164772 9.877859 8.846286 8.505063 29 C 11.952370 11.092121 8.887454 7.932230 7.518543 30 C 10.587265 9.787454 7.557666 6.560855 6.185918 31 C 14.280073 13.503423 11.240185 10.244291 9.867051 32 H 1.080355 3.137475 4.463968 4.873765 5.391552 33 H 3.152770 1.080371 2.872422 4.071995 4.445530 34 H 5.138627 5.500250 4.171093 2.766562 2.224153 35 H 7.323234 6.900720 6.326384 5.359061 3.800856 36 H 5.939373 4.879059 2.758616 2.181419 2.210489 37 H 9.279908 9.329099 7.023058 5.722458 5.843456 38 H 11.212644 10.992815 8.606433 7.387069 7.346762 39 H 13.428502 13.008361 10.625820 9.478716 9.294138 40 H 12.381003 11.369814 9.269679 8.414350 7.923916 41 H 9.909849 8.972101 6.839025 5.934397 5.485422 42 H 4.145092 2.665493 1.087020 2.177651 2.912385 43 H 3.901958 3.166215 1.093313 2.117242 3.553110 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416196 1.452916 0.000000 19 C 2.759162 2.369411 1.346169 0.000000 20 C 2.442392 2.733629 2.358310 1.332826 0.000000 21 C 2.635641 3.735159 4.064150 3.638591 2.650389 22 C 3.088348 4.139076 4.661255 4.591748 3.875060 23 C 4.716059 5.576930 6.322588 6.625189 6.135171 24 C 4.820042 5.567295 6.005827 6.185820 5.769702 25 C 6.075226 6.647233 6.897794 7.102118 6.835394 26 C 7.137222 7.689986 8.054413 8.375501 8.134637 27 C 8.345693 8.795480 9.026625 9.347249 9.197963 28 C 8.632136 8.989232 8.994807 9.218459 9.148753 29 C 7.788711 8.126364 7.985304 8.087790 8.024817 30 C 6.478963 6.917072 6.871997 6.948315 6.785969 31 C 9.998096 10.283303 10.205546 10.433347 10.432191 32 H 5.543504 6.153854 6.823924 6.425003 5.615813 33 H 5.554420 6.156260 6.029179 4.912694 3.902953 34 H 1.082996 2.110161 3.400586 3.841914 3.432891 35 H 3.304217 2.190191 1.088596 2.162452 3.331265 36 H 3.477741 4.391176 4.382869 3.706797 2.727246 37 H 5.538679 6.343015 7.178217 7.586853 7.140626 38 H 7.180375 7.802017 8.350321 8.741427 8.442223 39 H 9.202587 9.649473 9.952690 10.335240 10.190306 40 H 8.291922 8.546082 8.225152 8.240167 8.248574 41 H 5.941504 6.361352 6.167350 6.100805 5.931599 42 H 4.316178 5.255659 5.274921 4.260180 2.958740 43 H 4.670117 5.864173 6.283160 5.524249 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889550 2.424054 0.000000 24 C 3.613877 2.216944 1.368231 0.000000 25 C 4.865892 3.587799 2.539916 1.475239 0.000000 26 C 6.101116 4.723517 3.020203 2.507344 1.401436 27 C 7.285829 5.975326 4.404325 3.778567 2.422151 28 C 7.450697 6.306146 5.207805 4.267553 2.792424 29 C 6.488111 5.517802 4.955981 3.765227 2.422359 30 C 5.126192 4.131401 3.775016 2.486000 1.400789 31 C 8.831473 7.726742 6.621611 5.705487 4.230369 32 H 6.296880 7.325029 9.051770 9.462750 10.891176 33 H 5.004929 6.456895 8.791529 8.601636 9.775831 34 H 2.958126 3.053605 4.256778 4.663152 6.006447 35 H 4.883062 5.287834 6.704127 6.300473 7.007130 36 H 1.085502 2.132793 4.487677 3.915046 4.949426 37 H 4.931485 3.482850 1.080120 2.213146 2.946119 38 H 6.298726 4.843927 2.718316 2.735397 2.162879 39 H 8.231324 6.870248 5.065253 4.654258 3.406315 40 H 6.949059 6.155104 5.899651 4.635165 3.406706 41 H 4.468531 3.732868 4.043481 2.677256 2.147345 42 H 2.751405 4.143596 6.476911 6.201973 7.348898 43 H 3.087863 4.117736 6.093349 6.142563 7.422120 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407559 1.400254 0.000000 29 C 2.790622 2.428173 1.399018 0.000000 30 C 2.416029 2.790846 2.407682 1.386853 0.000000 31 C 3.721582 2.455538 1.437946 2.455447 3.722538 32 H 11.914558 13.233826 13.614272 12.740304 11.365387 33 H 11.060117 12.182055 12.161569 11.015224 9.765968 34 H 6.922441 8.202369 8.661091 7.960540 6.633966 35 H 8.106507 8.962624 8.854992 7.869727 6.883916 36 H 6.273899 7.337923 7.316758 6.226764 4.934981 37 H 2.908720 4.244478 5.284193 5.315763 4.317739 38 H 1.084470 2.132749 3.385527 3.875026 3.404202 39 H 2.148872 1.084067 2.156942 3.408944 3.874891 40 H 3.874826 3.409116 2.155686 1.084226 2.150271 41 H 3.394496 3.874153 3.393409 2.147220 1.083366 42 H 8.616865 9.731614 9.749261 8.657383 7.387905 43 H 8.526204 9.741996 9.985095 9.070138 7.752848 31 32 33 34 35 31 C 0.000000 32 H 15.026611 0.000000 33 H 13.451809 4.168978 0.000000 34 H 10.057155 5.527593 6.131574 0.000000 35 H 9.979402 7.853072 7.020016 4.186054 0.000000 36 H 8.635905 6.862481 4.858570 3.969150 5.131870 37 H 6.626458 9.746304 9.768444 4.951537 7.502013 38 H 4.586217 11.769977 11.276396 6.804657 8.462161 39 H 2.674241 14.047462 13.163579 8.978627 9.868476 40 H 2.674210 13.214339 11.195092 8.583793 8.048170 41 H 4.599805 10.737158 8.879415 6.246925 6.223308 42 H 11.057877 5.194285 2.568184 4.800144 6.248928 43 H 11.347616 4.809826 3.514400 4.755718 7.300284 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.627720 2.240363 0.000000 39 H 8.339315 4.694290 2.459226 0.000000 40 H 6.545539 6.338922 4.959202 4.302046 0.000000 41 H 4.126029 4.793266 4.296659 4.958212 2.482234 42 H 2.485737 7.482182 8.851982 10.702849 8.919678 43 H 3.242407 6.968718 8.563884 10.616107 9.503739 41 42 43 41 H 0.000000 42 H 6.564065 0.000000 43 H 7.116469 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278263 0.0637812 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4481622993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000026 0.000019 -0.000014 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3211. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3432 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3211. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2002 1914. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001558 -0.000001035 0.000000052 2 9 0.000001241 0.000001664 0.000000149 3 9 0.000000378 0.000001769 0.000000803 4 8 0.000001097 0.000001640 -0.000002561 5 1 -0.000000050 0.000001075 -0.000000686 6 7 0.000001417 0.000003019 -0.000000082 7 7 0.000001068 0.000002420 -0.000001854 8 7 -0.000000421 0.000003331 0.000001064 9 7 -0.000000551 -0.000001251 -0.000001270 10 7 -0.000000407 -0.000003503 0.000000266 11 6 -0.000001289 0.000000766 0.000000681 12 6 0.000000990 0.000000415 0.000000032 13 6 0.000000310 0.000000680 -0.000000336 14 6 -0.000000501 -0.000000188 0.000000201 15 6 0.000002168 -0.000000565 0.000000060 16 6 -0.000000587 0.000002146 -0.000000181 17 6 -0.000001551 -0.000000219 -0.000000226 18 6 0.000001418 0.000001066 0.000000905 19 6 0.000000197 0.000002124 -0.000000055 20 6 -0.000000719 0.000001414 0.000002122 21 6 0.000000045 0.000001331 -0.000000235 22 6 0.000000385 0.000001179 0.000000645 23 6 0.000000394 -0.000000242 -0.000002113 24 6 -0.000000453 -0.000001566 0.000000979 25 6 -0.000000068 -0.000001528 -0.000000169 26 6 0.000000141 -0.000001527 -0.000001733 27 6 -0.000000492 -0.000001178 0.000000399 28 6 -0.000000353 -0.000003147 -0.000000318 29 6 -0.000000596 -0.000002295 0.000000943 30 6 -0.000000480 -0.000002899 0.000000188 31 6 -0.000000996 -0.000003470 0.000001435 32 1 0.000000615 0.000002865 -0.000001102 33 1 -0.000000051 0.000002270 0.000001150 34 1 0.000000165 0.000000701 -0.000000800 35 1 0.000000298 0.000001009 0.000001399 36 1 -0.000000050 0.000000216 0.000001008 37 1 -0.000000218 -0.000000989 -0.000000986 38 1 -0.000000474 -0.000002040 -0.000001017 39 1 -0.000000502 -0.000002762 -0.000000672 40 1 -0.000000396 -0.000002518 0.000001169 41 1 -0.000000049 -0.000001404 0.000000363 42 1 -0.000000199 0.000000751 0.000000808 43 1 0.000000688 0.000000477 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002432 RMS 0.000000480 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.07D-09 DEPred=-9.66D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.94D-04 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00168 0.00270 0.00713 0.00849 Eigenvalues --- 0.01407 0.01492 0.01531 0.01664 0.01789 Eigenvalues --- 0.01796 0.01859 0.01878 0.02001 0.02072 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02181 Eigenvalues --- 0.02182 0.02206 0.02209 0.02231 0.02394 Eigenvalues --- 0.02450 0.02473 0.02520 0.02537 0.02601 Eigenvalues --- 0.02917 0.03278 0.04367 0.04734 0.05686 Eigenvalues --- 0.05796 0.05947 0.06466 0.06697 0.06998 Eigenvalues --- 0.07872 0.08567 0.09181 0.10293 0.12550 Eigenvalues --- 0.13132 0.14682 0.15803 0.15859 0.15974 Eigenvalues --- 0.16000 0.16002 0.16010 0.16050 0.16079 Eigenvalues --- 0.16427 0.16828 0.17831 0.19507 0.21046 Eigenvalues --- 0.22003 0.22489 0.22783 0.22919 0.23788 Eigenvalues --- 0.23811 0.24146 0.24452 0.24597 0.24945 Eigenvalues --- 0.25019 0.25356 0.26068 0.27111 0.27720 Eigenvalues --- 0.29830 0.30124 0.31015 0.31137 0.32570 Eigenvalues --- 0.33262 0.33907 0.34267 0.34615 0.34982 Eigenvalues --- 0.35003 0.35097 0.35263 0.35303 0.35415 Eigenvalues --- 0.35430 0.35454 0.35569 0.35668 0.35931 Eigenvalues --- 0.36005 0.36494 0.36929 0.40032 0.41923 Eigenvalues --- 0.42498 0.43195 0.45742 0.46066 0.46545 Eigenvalues --- 0.46628 0.47817 0.47993 0.48842 0.50437 Eigenvalues --- 0.50711 0.51298 0.51893 0.52365 0.53844 Eigenvalues --- 0.54999 0.56666 0.57400 0.58609 0.62809 Eigenvalues --- 0.64526 0.66795 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.04676079D-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= 1.24566176D-04 Quartic linear search produced a step of 0.03668. Iteration 1 RMS(Cart)= 0.00040771 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00001 -0.00001 2.60627 R7 2.56108 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 0.00000 0.00000 0.00000 2.95003 R22 2.77734 0.00000 -0.00000 0.00000 0.00000 2.77734 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98079 0.00000 0.00000 -0.00000 -0.00000 2.98079 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74561 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00001 0.00001 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87031 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79500 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00001 -0.00001 1.91220 A6 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 0.00001 0.00001 2.27350 A8 1.94955 0.00000 -0.00000 0.00001 0.00001 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00001 -0.00001 2.14201 A15 1.92404 0.00000 -0.00000 0.00001 0.00001 1.92405 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00001 -0.00001 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00001 0.00001 2.00569 A23 2.00206 0.00000 0.00000 0.00001 0.00001 2.00207 A24 2.11732 0.00000 -0.00000 -0.00001 -0.00001 2.11730 A25 2.10861 -0.00000 -0.00000 -0.00001 -0.00001 2.10861 A26 2.03184 -0.00000 -0.00000 -0.00000 -0.00000 2.03184 A27 2.14730 0.00000 0.00000 0.00001 0.00001 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 0.00000 -0.00000 -0.00001 -0.00001 2.07648 A30 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A31 2.10007 0.00000 -0.00000 0.00000 0.00000 2.10008 A32 2.08542 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00001 -0.00001 2.06517 A39 2.18079 -0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 -0.00000 -0.00000 -0.00000 -0.00001 2.15295 A41 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 -0.00001 -0.00001 2.12883 A43 2.08531 0.00000 0.00000 0.00000 0.00000 2.08532 A44 2.18385 0.00000 -0.00000 0.00001 0.00001 2.18386 A45 2.03210 0.00000 0.00000 0.00000 0.00000 2.03210 A46 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A47 1.93502 0.00000 0.00000 0.00001 0.00001 1.93502 A48 1.94960 -0.00000 -0.00000 -0.00001 -0.00001 1.94959 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19237 0.00000 -0.00000 0.00000 0.00000 2.19237 A51 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09990 0.00000 0.00000 -0.00001 -0.00001 2.09989 A54 2.25113 -0.00000 -0.00000 0.00001 0.00001 2.25114 A55 1.99649 -0.00000 -0.00000 -0.00001 -0.00001 1.99648 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07836 A57 2.20831 0.00000 0.00000 0.00001 0.00001 2.20833 A58 2.11659 0.00000 0.00000 0.00001 0.00001 2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00001 -0.00001 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00001 0.00001 2.10130 A63 2.07526 -0.00000 -0.00000 -0.00001 -0.00001 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10619 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14168 0.00000 0.00000 0.00001 0.00001 3.14169 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D2 3.13760 -0.00000 0.00000 -0.00001 -0.00001 3.13760 D3 -0.00895 0.00000 0.00000 0.00001 0.00001 -0.00894 D4 3.13213 0.00000 -0.00000 0.00008 0.00008 3.13221 D5 -0.89826 -0.00000 0.00000 0.00003 0.00003 -0.89824 D6 1.64395 -0.00000 0.00000 0.00002 0.00002 1.64397 D7 2.86348 0.00000 0.00000 0.00002 0.00002 2.86350 D8 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D9 3.13458 0.00000 -0.00000 0.00000 0.00000 3.13458 D10 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D11 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D12 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D13 3.13367 0.00000 0.00000 0.00002 0.00002 3.13369 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D17 3.13437 -0.00000 -0.00000 -0.00000 -0.00000 3.13436 D18 -3.13691 -0.00000 -0.00000 -0.00002 -0.00002 -3.13694 D19 0.00027 -0.00000 -0.00000 -0.00003 -0.00003 0.00024 D20 -0.82725 -0.00000 0.00000 -0.00002 -0.00002 -0.82727 D21 -2.98060 -0.00000 0.00000 -0.00002 -0.00002 -2.98062 D22 1.22563 -0.00000 0.00000 -0.00002 -0.00002 1.22561 D23 2.30617 0.00000 0.00000 0.00000 0.00000 2.30617 D24 0.15282 0.00000 0.00000 0.00001 0.00001 0.15283 D25 -1.92414 0.00000 0.00000 0.00001 0.00001 -1.92413 D26 -0.00562 0.00000 -0.00000 -0.00001 -0.00001 -0.00563 D27 -3.13539 0.00000 -0.00000 -0.00000 -0.00000 -3.13540 D28 -0.00157 -0.00000 0.00000 0.00001 0.00001 -0.00156 D29 -3.13789 -0.00000 0.00000 -0.00001 -0.00001 -3.13791 D30 1.20809 -0.00000 0.00000 -0.00002 -0.00002 1.20807 D31 -1.29144 -0.00000 0.00000 -0.00002 -0.00002 -1.29146 D32 -2.59554 -0.00000 0.00000 -0.00001 -0.00001 -2.59555 D33 -2.96605 -0.00000 0.00000 -0.00002 -0.00002 -2.96607 D34 0.81761 0.00000 0.00000 -0.00002 -0.00002 0.81759 D35 -0.48650 0.00000 0.00000 -0.00001 -0.00001 -0.48651 D36 -0.86381 -0.00000 0.00000 -0.00002 -0.00002 -0.86383 D37 2.91985 0.00000 0.00000 -0.00002 -0.00002 2.91983 D38 1.61574 0.00000 0.00000 -0.00001 -0.00001 1.61573 D39 -0.03983 0.00000 0.00000 0.00002 0.00002 -0.03981 D40 -2.56005 0.00000 -0.00000 0.00001 0.00000 -2.56005 D41 2.45083 -0.00000 0.00000 0.00001 0.00001 2.45085 D42 -0.06939 -0.00000 -0.00000 0.00000 0.00000 -0.06939 D43 0.07406 0.00000 0.00000 -0.00001 -0.00001 0.07405 D44 2.66964 -0.00000 -0.00000 -0.00001 -0.00001 2.66962 D45 -2.39758 0.00000 -0.00000 -0.00002 -0.00002 -2.39760 D46 0.19800 0.00000 -0.00000 -0.00002 -0.00002 0.19798 D47 -2.86955 0.00000 0.00000 -0.00002 -0.00002 -2.86957 D48 0.28716 0.00000 -0.00000 -0.00002 -0.00002 0.28714 D49 -0.28054 0.00000 0.00000 -0.00000 -0.00000 -0.28054 D50 2.87617 0.00000 0.00000 -0.00000 -0.00000 2.87617 D51 2.30015 -0.00000 0.00000 -0.00002 -0.00002 2.30014 D52 -0.82632 -0.00000 0.00000 -0.00002 -0.00002 -0.82634 D53 0.06115 -0.00000 -0.00000 0.00003 0.00003 0.06118 D54 3.06600 -0.00000 0.00000 0.00002 0.00002 3.06602 D55 -2.48520 -0.00000 -0.00000 0.00002 0.00001 -2.48518 D56 0.51965 -0.00000 -0.00000 0.00000 0.00000 0.51966 D57 1.22828 0.00000 -0.00000 0.00003 0.00003 1.22832 D58 -2.05005 0.00000 0.00000 0.00002 0.00002 -2.05003 D59 -0.20680 -0.00000 -0.00000 -0.00001 -0.00001 -0.20681 D60 -2.55869 -0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32189 -0.00000 -0.00000 -0.00002 -0.00003 2.32187 D62 -0.02999 -0.00000 -0.00000 -0.00001 -0.00001 -0.03001 D63 3.13388 0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21012 0.00000 -0.00000 0.00001 0.00000 -0.21011 D65 -0.02293 0.00000 0.00000 0.00000 0.00000 -0.02293 D66 2.91625 0.00000 -0.00000 0.00000 0.00000 2.91626 D67 -2.83404 0.00000 -0.00000 -0.00000 -0.00000 -2.83404 D68 0.50736 0.00000 -0.00000 -0.00000 -0.00000 0.50736 D69 0.50584 0.00000 -0.00000 -0.00000 -0.00000 0.50583 D70 -2.43594 0.00000 -0.00000 -0.00000 -0.00000 -2.43595 D71 -0.27009 -0.00000 0.00000 0.00000 0.00000 -0.27009 D72 2.65669 -0.00000 0.00000 -0.00000 0.00000 2.65669 D73 2.74735 0.00000 0.00000 -0.00002 -0.00002 2.74733 D74 -0.25196 0.00000 -0.00000 -0.00000 -0.00001 -0.25197 D75 -0.11168 -0.00000 -0.00000 0.00004 0.00003 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3.13676 D94 -0.00379 0.00000 0.00000 0.00002 0.00002 -0.00377 D95 -0.00356 0.00000 -0.00000 0.00003 0.00003 -0.00353 D96 3.13910 -0.00000 0.00000 0.00003 0.00003 3.13913 D97 -0.00234 -0.00000 0.00000 0.00002 0.00002 -0.00232 D98 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D99 3.13401 -0.00000 0.00000 0.00007 0.00007 3.13408 D100 -0.00503 0.00000 -0.00000 0.00005 0.00005 -0.00499 D101 -0.00099 0.00000 -0.00000 0.00001 0.00001 -0.00098 D102 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13807 -0.00000 -0.00000 0.00003 0.00003 3.13810 D104 -0.00203 0.00000 -0.00000 0.00002 0.00002 -0.00201 D105 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D106 -3.14073 0.00000 -0.00000 -0.00001 -0.00001 -3.14074 D107 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 0.00000 -0.00001 -0.00001 0.00030 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002368 0.000006 NO RMS Displacement 0.000408 0.000004 NO Predicted change in Energy=-3.420855D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650055 5.299760 7.298175 2 9 0 -1.111813 7.918203 3.843875 3 9 0 3.887862 9.620639 3.884624 4 8 0 3.116434 5.624324 4.904043 5 1 0 3.257852 5.387605 3.965782 6 7 0 5.254380 7.459162 0.949576 7 7 0 4.348489 6.054670 2.457332 8 7 0 4.950732 7.089677 3.081494 9 7 0 2.054685 7.542622 8.479388 10 7 0 -0.392380 9.414682 15.445555 11 6 0 4.553831 6.322165 1.180273 12 6 0 5.482359 7.916245 2.169211 13 6 0 4.939912 7.174249 4.533947 14 6 0 3.540553 6.926953 5.063460 15 6 0 2.419541 8.004887 4.927882 16 6 0 1.063934 7.507866 4.596340 17 6 0 0.117000 8.357915 4.155710 18 6 0 0.344655 9.789344 4.256486 19 6 0 1.632055 10.179051 4.202635 20 6 0 2.657945 9.343942 4.365643 21 6 0 3.076392 7.577611 6.296844 22 6 0 2.297614 6.917374 7.365303 23 6 0 1.011749 5.521554 8.873374 24 6 0 1.324827 6.764685 9.351565 25 6 0 0.953553 7.318407 10.667574 26 6 0 0.291310 6.537796 11.624708 27 6 0 -0.058036 7.072048 12.854541 28 6 0 0.257093 8.405392 13.143675 29 6 0 0.921480 9.194979 12.199009 30 6 0 1.265169 8.649983 10.970913 31 6 0 -0.102703 8.964403 14.418720 32 1 0 4.185221 5.675238 0.397471 33 1 0 6.010435 8.819884 2.437120 34 1 0 0.835363 6.457039 4.724400 35 1 0 -0.487382 10.424970 4.554373 36 1 0 3.703383 8.371982 6.689493 37 1 0 0.449044 4.732190 9.349739 38 1 0 0.048183 5.501928 11.415085 39 1 0 -0.570072 6.464468 13.592014 40 1 0 1.163170 10.226442 12.429693 41 1 0 1.779168 9.252096 10.231356 42 1 0 5.326321 8.149193 4.819926 43 1 0 5.585637 6.392379 4.942671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139683 0.000000 3 F 5.943913 5.281732 0.000000 4 O 2.826213 4.925841 4.195813 0.000000 5 H 3.701023 5.051016 4.280429 0.977941 0.000000 6 N 7.613074 7.008288 3.892796 4.855436 4.168330 7 N 5.593317 5.933814 3.868523 2.773004 1.977343 8 N 5.646120 6.166208 2.860153 2.972136 2.558291 9 N 2.566987 5.626345 5.365683 4.194076 5.144351 10 N 9.353284 11.719898 12.329559 11.738912 12.701446 11 C 6.848792 6.460776 4.317054 4.052105 3.211234 12 C 6.916562 6.803500 2.896554 4.281333 3.817083 13 C 4.688051 6.136208 2.741032 2.421634 2.518776 14 C 3.348984 4.910649 2.960781 1.379178 1.911650 15 C 3.678058 3.695003 2.419712 2.480586 2.911798 16 C 3.538246 2.338472 3.597905 2.802707 3.115507 17 C 4.645175 1.341852 3.985895 4.126636 4.327096 18 C 5.577840 2.406805 3.566659 5.044748 5.286448 19 C 5.778422 3.573367 2.345553 4.841579 5.065300 20 C 5.096175 4.063994 1.349309 3.786244 4.021489 21 C 2.868050 4.865606 3.263626 2.399340 3.203577 22 C 1.743707 5.002630 4.685260 2.898318 3.849545 23 C 1.714024 5.962323 7.068390 4.493979 5.398831 24 C 2.543263 6.132085 6.679301 4.928562 5.885541 25 C 3.989098 7.154604 7.740727 6.384846 7.345190 26 C 4.700830 8.025935 9.074580 7.347318 8.293519 27 C 6.077152 9.111450 10.125455 8.682371 9.635481 28 C 6.764256 9.412626 10.019448 9.154327 10.116586 29 C 6.302517 8.693256 8.837964 8.413319 9.367004 30 C 4.986094 7.548524 7.618149 7.027710 7.980336 31 C 8.197800 10.674276 11.283724 10.585275 11.547758 32 H 7.361234 6.705755 5.273978 4.631855 3.698052 33 H 7.418493 7.315627 2.691058 4.967147 4.657688 34 H 2.937233 2.588787 4.475637 2.434948 2.754567 35 H 6.193937 2.679291 4.498696 6.012982 6.304622 36 H 3.745023 5.611556 3.075787 3.328958 4.064923 37 H 2.444069 6.549923 8.098758 5.260711 6.107860 38 H 4.422196 8.031637 9.402912 7.198806 8.112161 39 H 6.774801 9.870818 11.138582 9.475073 10.415229 40 H 7.130339 9.177134 8.989391 9.034940 9.971952 41 H 4.923533 7.137013 6.698016 6.582497 7.508543 42 H 5.270286 6.515796 2.260334 3.356433 3.554503 43 H 4.714978 6.956387 3.797837 2.586187 2.717069 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184902 1.350376 0.000000 9 N 8.181876 6.613675 6.142435 0.000000 10 N 15.679393 14.228825 13.668376 7.617100 0.000000 11 C 1.355268 1.320833 2.088359 7.811038 15.411908 12 C 1.322274 2.198667 1.340934 7.190750 14.595177 13 C 3.609402 2.432194 1.454953 4.901708 12.349740 14 C 4.488262 2.864531 2.437882 3.775635 11.377375 15 C 4.915389 3.691585 3.263998 3.600001 10.977972 16 C 5.555277 4.180363 4.192474 4.007601 11.111358 17 C 6.122069 5.108319 5.111490 4.807652 11.350631 18 C 6.361667 5.763283 5.466695 5.079849 11.219575 19 C 5.576865 5.237901 4.670632 5.041824 11.449273 20 C 4.686511 4.161598 3.462314 4.531179 11.492343 21 C 5.775028 4.321971 3.753625 2.410105 9.955206 22 C 7.085024 5.388741 5.041799 1.300436 8.874857 23 C 9.194608 7.251457 7.177775 2.308171 7.766698 24 C 9.301457 7.561554 7.250282 1.377887 6.863527 25 C 10.628096 8.973889 8.577783 2.459862 5.388414 26 C 11.808447 10.036677 9.746860 3.743287 4.831437 27 C 13.042232 11.338186 10.981826 4.881290 3.509000 28 C 13.212278 11.681752 11.180735 5.072601 2.595984 29 C 12.179361 10.793804 10.188044 4.224928 3.509210 30 C 10.851685 9.419319 8.846517 2.838535 4.832665 31 C 14.573330 13.090243 12.553266 6.476994 1.158039 32 H 2.151814 2.100869 3.128997 8.564093 16.167334 33 H 2.153130 3.226280 2.128804 7.334055 14.511003 34 H 5.897563 4.200422 4.476117 4.094530 11.189199 35 H 7.399892 6.847098 6.547261 5.493249 10.938353 36 H 6.015437 4.867985 4.027138 2.570947 9.722712 37 H 10.054370 8.028691 8.069314 3.351734 7.732574 38 H 11.851672 9.951859 9.798197 4.099853 5.634574 39 H 13.955104 12.179545 11.888700 5.847282 3.488689 40 H 12.497557 11.269335 10.562847 4.858250 3.489143 41 H 10.071899 8.789789 8.115134 2.463250 5.650657 42 H 3.932039 3.305304 2.070214 4.946028 12.132971 43 H 4.146392 2.796692 2.086458 5.128260 12.457190 11 12 13 14 15 11 C 0.000000 12 C 2.093144 0.000000 13 C 3.481700 2.537082 0.000000 14 C 4.058526 3.622981 1.516491 0.000000 15 C 4.629397 4.122982 2.682800 1.561086 0.000000 16 C 5.025413 5.057689 3.890810 2.586369 1.481426 17 C 5.716902 5.738321 4.980423 3.819997 2.454093 18 C 6.261116 5.853309 5.294535 4.365576 2.817838 19 C 5.704999 4.907132 4.481129 3.867754 2.423449 20 C 4.782478 3.852265 3.153295 2.666042 1.471740 21 C 5.471587 4.789646 2.596770 1.469707 1.577363 22 C 6.610551 6.175737 3.881276 2.616003 2.671811 23 C 8.507121 8.406348 6.082145 4.783872 4.869879 24 C 8.797289 8.378388 6.037054 4.829453 4.722867 25 C 10.196243 9.648299 7.316640 6.184812 5.963593 26 C 11.282809 10.874444 8.502556 7.332053 7.178384 27 C 12.574584 12.065858 9.706812 8.583230 8.357062 28 C 12.881179 12.164766 9.877850 8.846286 8.505048 29 C 11.952388 11.092053 8.887312 7.932185 7.518630 30 C 10.587288 9.787391 7.557517 6.560809 6.186029 31 C 14.280098 13.503408 11.240167 10.244287 9.867035 32 H 1.080355 3.137474 4.463970 4.873790 5.391615 33 H 3.152769 1.080371 2.872424 4.071998 4.445518 34 H 5.138679 5.500258 4.171089 2.766556 2.224153 35 H 7.323345 6.900761 6.326383 5.359062 3.800857 36 H 5.939403 4.879078 2.758613 2.181423 2.210493 37 H 9.279949 9.329118 7.023062 5.722464 5.843477 38 H 11.212717 10.992970 8.606726 7.387184 7.346560 39 H 13.428550 13.008460 10.626020 9.478786 9.293969 40 H 12.381010 11.369692 9.269437 8.414272 7.924074 41 H 9.909861 8.971974 6.838729 5.934300 5.485658 42 H 4.145099 2.665503 1.087020 2.177647 2.912361 43 H 3.901947 3.166215 1.093314 2.117245 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416196 1.452919 0.000000 19 C 2.759165 2.369416 1.346169 0.000000 20 C 2.442390 2.733629 2.358307 1.332827 0.000000 21 C 2.635634 3.735148 4.064137 3.638586 2.650389 22 C 3.088334 4.139048 4.661223 4.591728 3.875053 23 C 4.716055 5.576904 6.322554 6.625167 6.135165 24 C 4.820015 5.567237 6.005758 6.185770 5.769679 25 C 6.075193 6.647163 6.897705 7.102048 6.835355 26 C 7.136942 7.689547 8.053949 8.375171 8.134460 27 C 8.345456 8.795097 9.026206 9.346943 9.197796 28 C 8.632119 8.989182 8.994727 9.218382 9.148706 29 C 7.788917 8.126655 7.985591 8.087973 8.024907 30 C 6.479206 6.917412 6.872338 6.948542 6.786089 31 C 9.998084 10.283261 10.205471 10.433271 10.432142 32 H 5.543596 6.153985 6.824061 6.425127 5.615901 33 H 5.554412 6.156261 6.029180 4.912697 3.902951 34 H 1.082996 2.110161 3.400587 3.841917 3.432888 35 H 3.304215 2.190189 1.088596 2.162454 3.331264 36 H 3.477740 4.391172 4.382863 3.706798 2.727256 37 H 5.538706 6.343033 7.178226 7.586862 7.140638 38 H 7.179890 7.801276 8.349573 8.740913 8.441953 39 H 9.202218 9.648888 9.952065 10.334792 10.190064 40 H 8.292281 8.546617 8.225711 8.240544 8.248761 41 H 5.941995 6.362062 6.168106 6.101341 5.931886 42 H 4.316160 5.255642 5.274899 4.260160 2.958720 43 H 4.670123 5.864181 6.283161 5.524250 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477841 0.000000 23 C 3.889553 2.424054 0.000000 24 C 3.613883 2.216949 1.368231 0.000000 25 C 4.865893 3.587801 2.539926 1.475240 0.000000 26 C 6.101149 4.723543 3.020202 2.507352 1.401437 27 C 7.285850 5.975344 4.404334 3.778574 2.422153 28 C 7.450688 6.306148 5.207830 4.267561 2.792430 29 C 6.488072 5.517784 4.956011 3.765230 2.422363 30 C 5.126152 4.131379 3.775044 2.486000 1.400790 31 C 8.831461 7.726741 6.621637 5.705494 4.230375 32 H 6.296914 7.325070 9.051821 9.462797 10.891221 33 H 5.004930 6.456901 8.791541 8.601646 9.775831 34 H 2.958120 3.053598 4.256786 4.663140 6.006434 35 H 4.883046 5.287793 6.704077 6.300384 7.007015 36 H 1.085502 2.132789 4.487668 3.915043 4.949415 37 H 4.931485 3.482847 1.080119 2.213150 2.946140 38 H 6.298802 4.843982 2.718298 2.735414 2.162883 39 H 8.231361 6.870275 5.065256 4.654265 3.406317 40 H 6.948997 6.155074 5.899687 4.635167 3.406709 41 H 4.468453 3.732823 4.043512 2.677251 2.147342 42 H 2.751395 4.143596 6.476916 6.201981 7.348897 43 H 3.087858 4.117750 6.093374 6.142594 7.422145 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400254 0.000000 29 C 2.790619 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386853 0.000000 31 C 3.721582 2.455537 1.437945 2.455449 3.722540 32 H 11.914587 13.233853 13.614317 12.740364 11.365451 33 H 11.060203 12.182115 12.161541 11.015110 9.765861 34 H 6.922194 8.202170 8.661101 7.960749 6.634205 35 H 8.105931 8.962099 8.854889 7.870085 6.884331 36 H 6.273980 7.337977 7.316727 6.226642 4.934848 37 H 2.908707 4.244491 5.284242 5.315828 4.317797 38 H 1.084470 2.132742 3.385523 3.875023 3.404202 39 H 2.148872 1.084067 2.156941 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150271 41 H 3.394492 3.874149 3.393409 2.147219 1.083365 42 H 8.617017 9.731730 9.749231 8.657203 7.387718 43 H 8.526468 9.742211 9.985092 9.069916 7.752607 31 32 33 34 35 31 C 0.000000 32 H 15.026653 0.000000 33 H 13.451769 4.168977 0.000000 34 H 10.057171 5.527663 6.131561 0.000000 35 H 9.979307 7.853215 7.020020 4.186053 0.000000 36 H 8.635867 6.862516 4.858578 3.969148 5.131862 37 H 6.626509 9.746355 9.768449 4.951576 7.502011 38 H 4.586210 11.770001 11.276575 6.804202 8.461238 39 H 2.674238 14.047479 13.163690 8.978301 9.867694 40 H 2.674211 13.214409 11.194905 8.584137 8.048876 41 H 4.599807 10.737238 8.879220 6.247374 6.224228 42 H 11.057835 5.194292 2.568191 4.800126 6.248905 43 H 11.347600 4.809812 3.514402 4.755725 7.300282 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627889 2.240278 0.000000 39 H 8.339414 4.694283 2.459216 0.000000 40 H 6.545349 6.338999 4.959200 4.302042 0.000000 41 H 4.125772 4.793332 4.296660 4.958208 2.482235 42 H 2.485728 7.482175 8.852281 10.703050 8.919380 43 H 3.242390 6.968720 8.564371 10.616454 9.503355 41 42 43 41 H 0.000000 42 H 6.563708 0.000000 43 H 7.115994 1.780086 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278228 0.0637808 0.0619116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4445634409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000501 -0.000383 0.000256 Rot= 1.000000 0.000008 -0.000004 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 307. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3122 2934. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 943. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000000052 -0.000001114 2 9 -0.000000066 0.000000946 -0.000000345 3 9 -0.000000041 0.000001209 0.000001307 4 8 0.000000093 0.000000366 -0.000001916 5 1 -0.000000140 0.000000973 -0.000000676 6 7 0.000000673 0.000002554 0.000000244 7 7 0.000000374 0.000001516 -0.000000345 8 7 -0.000001298 0.000002319 -0.000001041 9 7 0.000000282 -0.000001072 -0.000000341 10 7 -0.000000542 -0.000003850 0.000000016 11 6 -0.000000878 0.000001129 0.000000542 12 6 0.000001853 0.000002307 0.000002383 13 6 0.000000095 0.000000547 0.000000722 14 6 0.000001065 0.000003024 -0.000001012 15 6 -0.000000308 -0.000001622 0.000000412 16 6 0.000000168 0.000001633 0.000000087 17 6 0.000000438 0.000001872 0.000000134 18 6 0.000000545 0.000000304 0.000001434 19 6 0.000000181 0.000000876 0.000000322 20 6 0.000000891 0.000002546 0.000000216 21 6 -0.000000664 0.000000238 0.000000669 22 6 0.000000630 0.000000335 -0.000000118 23 6 -0.000000066 -0.000000580 -0.000000813 24 6 -0.000000705 -0.000000977 -0.000000466 25 6 -0.000000319 -0.000001329 0.000000022 26 6 -0.000000104 -0.000001857 -0.000001522 27 6 -0.000000514 -0.000001681 0.000000028 28 6 -0.000000435 -0.000003552 -0.000000605 29 6 -0.000000496 -0.000001943 0.000000966 30 6 -0.000000228 -0.000002917 -0.000000007 31 6 -0.000000668 -0.000002579 0.000001876 32 1 0.000000506 0.000002859 -0.000001005 33 1 0.000000150 0.000002321 0.000000735 34 1 0.000000156 0.000000779 -0.000000631 35 1 0.000000522 0.000001439 0.000001183 36 1 0.000000002 0.000000398 0.000000266 37 1 -0.000000385 -0.000001352 -0.000001258 38 1 -0.000000318 -0.000002039 -0.000001159 39 1 -0.000000519 -0.000002909 -0.000000664 40 1 -0.000000377 -0.000002376 0.000001022 41 1 -0.000000103 -0.000001167 0.000000519 42 1 0.000000191 0.000000768 0.000000433 43 1 0.000000570 0.000000594 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002473 RMS 0.000000401 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -2.99D-10 DEPred=-3.42D-10 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.46D-03 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00162 0.00271 0.00644 0.00838 Eigenvalues --- 0.01354 0.01488 0.01498 0.01665 0.01791 Eigenvalues --- 0.01796 0.01861 0.01891 0.02009 0.02073 Eigenvalues --- 0.02096 0.02144 0.02147 0.02178 0.02182 Eigenvalues --- 0.02202 0.02206 0.02214 0.02230 0.02379 Eigenvalues --- 0.02438 0.02467 0.02521 0.02526 0.02608 Eigenvalues --- 0.02991 0.03279 0.04470 0.04916 0.05734 Eigenvalues --- 0.05799 0.05951 0.06470 0.06701 0.07013 Eigenvalues --- 0.08055 0.08578 0.09226 0.10298 0.12432 Eigenvalues --- 0.12966 0.15105 0.15760 0.15875 0.15978 Eigenvalues --- 0.16000 0.16003 0.16015 0.16063 0.16073 Eigenvalues --- 0.16407 0.16767 0.17860 0.19674 0.20987 Eigenvalues --- 0.22012 0.22377 0.22769 0.22924 0.23812 Eigenvalues --- 0.23970 0.24185 0.24480 0.24643 0.25002 Eigenvalues --- 0.25263 0.25542 0.26069 0.27567 0.27824 Eigenvalues --- 0.29826 0.30140 0.31034 0.31526 0.32779 Eigenvalues --- 0.33328 0.34187 0.34492 0.34724 0.34988 Eigenvalues --- 0.35008 0.35165 0.35291 0.35319 0.35417 Eigenvalues --- 0.35433 0.35466 0.35561 0.35669 0.35937 Eigenvalues --- 0.36054 0.36383 0.37724 0.40104 0.41982 Eigenvalues --- 0.42505 0.43756 0.45746 0.46194 0.46465 Eigenvalues --- 0.46621 0.47771 0.48141 0.49060 0.50458 Eigenvalues --- 0.50681 0.51613 0.51949 0.52832 0.53867 Eigenvalues --- 0.54996 0.56810 0.56993 0.58670 0.62672 Eigenvalues --- 0.64465 0.67266 1.29864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.19983058D-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=F Rises=F RFO-DIIS coefs: 1.00406 -0.00406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95003 -0.00000 0.00000 -0.00001 -0.00001 2.95002 R22 2.77734 -0.00000 0.00000 0.00000 0.00000 2.77734 R23 2.79949 -0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 0.00000 0.00000 2.98079 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 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D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.101124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650017 5.299786 7.298155 2 9 0 -1.111824 7.918189 3.843840 3 9 0 3.887843 9.620642 3.884590 4 8 0 3.116432 5.624335 4.904052 5 1 0 3.257861 5.387606 3.965795 6 7 0 5.254424 7.459132 0.949599 7 7 0 4.348506 6.054663 2.457361 8 7 0 4.950739 7.089680 3.081516 9 7 0 2.054661 7.542639 8.479381 10 7 0 -0.392306 9.414647 15.445594 11 6 0 4.553867 6.322141 1.180302 12 6 0 5.482386 7.916233 2.169231 13 6 0 4.939906 7.174266 4.533967 14 6 0 3.540541 6.926969 5.063461 15 6 0 2.419526 8.004892 4.927860 16 6 0 1.063922 7.507863 4.596313 17 6 0 0.116985 8.357906 4.155681 18 6 0 0.344635 9.789337 4.256458 19 6 0 1.632034 10.179046 4.202599 20 6 0 2.657928 9.343945 4.365612 21 6 0 3.076364 7.577635 6.296836 22 6 0 2.297583 6.917398 7.365292 23 6 0 1.011716 5.521574 8.873356 24 6 0 1.324801 6.764699 9.351554 25 6 0 0.953544 7.318413 10.667571 26 6 0 0.291304 6.537797 11.624703 27 6 0 -0.058023 7.072039 12.854546 28 6 0 0.257124 8.405376 13.143692 29 6 0 0.921506 9.194967 12.199027 30 6 0 1.265177 8.649981 10.970921 31 6 0 -0.102649 8.964376 14.418750 32 1 0 4.185269 5.675204 0.397502 33 1 0 6.010456 8.819877 2.437135 34 1 0 0.835359 6.457034 4.724369 35 1 0 -0.487400 10.424961 4.554351 36 1 0 3.703345 8.372013 6.689484 37 1 0 0.449012 4.732208 9.349720 38 1 0 0.048166 5.501934 11.415072 39 1 0 -0.570055 6.464456 13.592020 40 1 0 1.163210 10.226426 12.429720 41 1 0 1.779173 9.252098 10.231365 42 1 0 5.326306 8.149215 4.819942 43 1 0 5.585630 6.392402 4.942703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139658 0.000000 3 F 5.943912 5.281730 0.000000 4 O 2.826205 4.925846 4.195814 0.000000 5 H 3.701013 5.051026 4.280429 0.977941 0.000000 6 N 7.613060 7.008315 3.892794 4.855429 4.168324 7 N 5.593296 5.933822 3.868514 2.772992 1.977333 8 N 5.646107 6.166217 2.860148 2.972130 2.558289 9 N 2.566987 5.626358 5.365701 4.194070 5.144348 10 N 9.353284 11.719974 12.329595 11.738902 12.701439 11 C 6.848772 6.460794 4.317045 4.052094 3.211224 12 C 6.916554 6.803523 2.896557 4.281330 3.817082 13 C 4.688046 6.136214 2.741037 2.421633 2.518779 14 C 3.348979 4.910650 2.960782 1.379179 1.911653 15 C 3.678048 3.695004 2.419714 2.480584 2.911797 16 C 3.538229 2.338472 3.597904 2.802709 3.115512 17 C 4.645151 1.341852 3.985896 4.126640 4.327106 18 C 5.577814 2.406807 3.566660 5.044747 5.286455 19 C 5.778405 3.573365 2.345553 4.841577 5.065303 20 C 5.096167 4.063995 1.349309 3.786244 4.021492 21 C 2.868048 4.865602 3.263634 2.399340 3.203579 22 C 1.743708 5.002626 4.685268 2.898314 3.849542 23 C 1.714023 5.962317 7.068398 4.493969 5.398821 24 C 2.543262 6.132095 6.679318 4.928554 5.885533 25 C 3.989097 7.154634 7.740749 6.384837 7.345182 26 C 4.700829 8.025962 9.074600 7.347306 8.293507 27 C 6.077151 9.111493 10.125480 8.682359 9.635470 28 C 6.764255 9.412684 10.019479 9.154316 10.116578 29 C 6.302516 8.693317 8.837998 8.413310 9.366999 30 C 4.986093 7.548572 7.618179 7.027701 7.980330 31 C 8.197800 10.674346 11.283760 10.585265 11.547752 32 H 7.361212 6.705774 5.273967 4.631845 3.698042 33 H 7.418489 7.315649 2.691066 4.967146 4.657689 34 H 2.937220 2.588788 4.475634 2.434947 2.754565 35 H 6.193903 2.679299 4.498695 6.012979 6.304628 36 H 3.745025 5.611550 3.075800 3.328960 4.064926 37 H 2.444070 6.549916 8.098765 5.260702 6.107849 38 H 4.422193 8.031651 9.402927 7.198793 8.112147 39 H 6.774800 9.870860 11.138606 9.475060 10.415217 40 H 7.130338 9.177204 8.989429 9.034932 9.971949 41 H 4.923532 7.137062 6.698049 6.582491 7.508540 42 H 5.270284 6.515801 2.260345 3.356433 3.554507 43 H 4.714977 6.956393 3.797844 2.586186 2.717070 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350376 0.000000 9 N 8.181874 6.613661 6.142424 0.000000 10 N 15.679396 14.228808 13.668358 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411904 12 C 1.322274 2.198669 1.340934 7.190749 14.595173 13 C 3.609400 2.432192 1.454952 4.901696 12.349712 14 C 4.488257 2.864521 2.437876 3.775632 11.377368 15 C 4.915390 3.691574 3.263991 3.600014 10.978002 16 C 5.555286 4.180358 4.192473 4.007617 11.111405 17 C 6.122094 5.108325 5.111498 4.807664 11.350693 18 C 6.361698 5.763290 5.466702 5.079854 11.219636 19 C 5.576886 5.237901 4.670633 5.041837 11.449331 20 C 4.686519 4.161592 3.462311 4.531195 11.492386 21 C 5.775026 4.321961 3.753620 2.410104 9.955203 22 C 7.085019 5.388726 5.041790 1.300435 8.874855 23 C 9.194598 7.251437 7.177762 2.308171 7.766699 24 C 9.301452 7.561536 7.250270 1.377887 6.863527 25 C 10.628093 8.973872 8.577769 2.459861 5.388415 26 C 11.808440 10.036655 9.746843 3.743286 4.831438 27 C 13.042228 11.338166 10.981809 4.881288 3.509001 28 C 13.212278 11.681735 11.180719 5.072599 2.595985 29 C 12.179365 10.793789 10.188030 4.224926 3.509210 30 C 10.851687 9.419304 8.846503 2.838532 4.832666 31 C 14.573332 13.090226 12.553250 6.476992 1.158039 32 H 2.151814 2.100870 3.128997 8.564085 16.167334 33 H 2.153131 3.226282 2.128804 7.334056 14.511000 34 H 5.897562 4.200408 4.476110 4.094551 11.189249 35 H 7.399927 6.847105 6.547267 5.493243 10.938417 36 H 6.015437 4.867977 4.027133 2.570943 9.722700 37 H 10.054359 8.028670 8.069300 3.351735 7.732576 38 H 11.851661 9.951834 9.798179 4.099852 5.634576 39 H 13.955097 12.179523 11.888682 5.847281 3.488690 40 H 12.497564 11.269323 10.562834 4.858248 3.489142 41 H 10.071905 8.789777 8.115122 2.463248 5.650658 42 H 3.932039 3.305303 2.070214 4.946018 12.132944 43 H 4.146383 2.796689 2.086456 5.128242 12.457142 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481697 2.537081 0.000000 14 C 4.058518 3.622979 1.516490 0.000000 15 C 4.629390 4.122986 2.682798 1.561082 0.000000 16 C 5.025414 5.057699 3.890813 2.586369 1.481426 17 C 5.716917 5.738344 4.980429 3.819997 2.454094 18 C 6.261136 5.853334 5.294537 4.365571 2.817836 19 C 5.705008 4.907151 4.481130 3.867750 2.423447 20 C 4.782477 3.852275 3.153296 2.666041 1.471742 21 C 5.471581 4.789647 2.596767 1.469707 1.577364 22 C 6.610540 6.175734 3.881269 2.616001 2.671813 23 C 8.507104 8.406342 6.082134 4.783867 4.869880 24 C 8.797277 8.378383 6.037041 4.829449 4.722877 25 C 10.196233 9.648295 7.316622 6.184807 5.963609 26 C 11.282795 10.874437 8.502536 7.332045 7.178398 27 C 12.574571 12.065851 9.706790 8.583223 8.357081 28 C 12.881171 12.164762 9.877826 8.846279 8.505073 29 C 11.952384 11.092051 8.887289 7.932179 7.518657 30 C 10.587282 9.787390 7.557496 6.560803 6.186053 31 C 14.280093 13.503405 11.240141 10.244281 9.867065 32 H 1.080355 3.137475 4.463967 4.873783 5.391608 33 H 3.152771 1.080371 2.872424 4.071998 4.445524 34 H 5.138669 5.500260 4.171088 2.766556 2.224153 35 H 7.323368 6.900787 6.326380 5.359053 3.800851 36 H 5.939398 4.879079 2.758611 2.181424 2.210495 37 H 9.279930 9.329110 7.023051 5.722459 5.843477 38 H 11.212698 10.992960 8.606707 7.387176 7.346568 39 H 13.428535 13.008452 10.625997 9.478778 9.293987 40 H 12.381009 11.369693 9.269413 8.414267 7.924105 41 H 9.909859 8.971974 6.838710 5.934296 5.485684 42 H 4.145098 2.665504 1.087020 2.177647 2.912361 43 H 3.901939 3.166207 1.093314 2.117247 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416195 1.452919 0.000000 19 C 2.759163 2.369415 1.346168 0.000000 20 C 2.442391 2.733631 2.358307 1.332826 0.000000 21 C 2.635634 3.735143 4.064124 3.638579 2.650390 22 C 3.088335 4.139043 4.661211 4.591724 3.875056 23 C 4.716054 5.576897 6.322542 6.625165 6.135168 24 C 4.820028 5.567246 6.005760 6.185781 5.769693 25 C 6.075216 6.647187 6.897725 7.102073 6.835378 26 C 7.136962 7.689569 8.053967 8.375194 8.134480 27 C 8.345485 8.795132 9.026237 9.346977 9.197823 28 C 8.632158 8.989229 8.994773 9.218429 9.148741 29 C 7.788958 8.126706 7.985641 8.088023 8.024945 30 C 6.479242 6.917453 6.872376 6.948583 6.786122 31 C 9.998129 10.283318 10.205528 10.433326 10.432183 32 H 5.543596 6.154001 6.824082 6.425135 5.615899 33 H 5.554424 6.156283 6.029205 4.912716 3.902962 34 H 1.082996 2.110161 3.400587 3.841914 3.432888 35 H 3.304213 2.190191 1.088596 2.162453 3.331262 36 H 3.477740 4.391166 4.382848 3.706791 2.727257 37 H 5.538705 6.343026 7.178215 7.586860 7.140642 38 H 7.179902 7.801286 8.349579 8.740925 8.441966 39 H 9.202246 9.648921 9.952096 10.334824 10.190090 40 H 8.292328 8.546676 8.225772 8.240604 8.248805 41 H 5.942032 6.362105 6.168147 6.101385 5.931922 42 H 4.316163 5.255647 5.274899 4.260162 2.958723 43 H 4.670126 5.864187 6.283162 5.524251 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613881 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539926 1.475240 0.000000 26 C 6.101146 4.723541 3.020201 2.507351 1.401436 27 C 7.285847 5.975342 4.404334 3.778573 2.422153 28 C 7.450686 6.306145 5.207830 4.267560 2.792430 29 C 6.488069 5.517781 4.956011 3.765229 2.422363 30 C 5.126149 4.131377 3.775043 2.485999 1.400789 31 C 8.831459 7.726740 6.621638 5.705494 4.230376 32 H 6.296908 7.325059 9.051803 9.462786 10.891212 33 H 5.004932 6.456901 8.791538 8.601645 9.775829 34 H 2.958124 3.053605 4.256792 4.663159 6.006462 35 H 4.883025 5.287771 6.704056 6.300377 7.007027 36 H 1.085502 2.132788 4.487668 3.915040 4.949410 37 H 4.931484 3.482848 1.080119 2.213150 2.946140 38 H 6.298798 4.843979 2.718296 2.735412 2.162883 39 H 8.231358 6.870273 5.065256 4.654264 3.406317 40 H 6.948994 6.155071 5.899687 4.635166 3.406709 41 H 4.468450 3.732820 4.043511 2.677251 2.147342 42 H 2.751393 4.143591 6.476909 6.201970 7.348881 43 H 3.087858 4.117742 6.093361 6.142575 7.422117 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400254 0.000000 29 C 2.790619 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455450 3.722541 32 H 11.914573 13.233843 13.614313 12.740364 11.365449 33 H 11.060198 12.182111 12.161538 11.015109 9.765861 34 H 6.922219 8.202203 8.661142 7.960792 6.634242 35 H 8.105942 8.962126 8.854933 7.870132 6.884363 36 H 6.273974 7.337970 7.316718 6.226632 4.934839 37 H 2.908706 4.244491 5.284242 5.315828 4.317797 38 H 1.084470 2.132743 3.385523 3.875023 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.617000 9.731710 9.749208 8.657180 7.387699 43 H 8.526438 9.742175 9.985052 9.069876 7.752573 31 32 33 34 35 31 C 0.000000 32 H 15.026652 0.000000 33 H 13.451766 4.168978 0.000000 34 H 10.057218 5.527652 6.131565 0.000000 35 H 9.979365 7.853242 7.020045 4.186053 0.000000 36 H 8.635857 6.862511 4.858581 3.969151 5.131835 37 H 6.626511 9.746335 9.768445 4.951581 7.501992 38 H 4.586211 11.769982 11.276568 6.804218 8.461236 39 H 2.674238 14.047466 13.163684 8.978333 9.867720 40 H 2.674212 13.214413 11.194906 8.584184 8.048936 41 H 4.599808 10.737239 8.879221 6.247412 6.224263 42 H 11.057810 5.194292 2.568193 4.800127 6.248899 43 H 11.347556 4.809806 3.514397 4.755725 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.627886 2.240275 0.000000 39 H 8.339408 4.694283 2.459217 0.000000 40 H 6.545337 6.338999 4.959199 4.302042 0.000000 41 H 4.125761 4.793332 4.296659 4.958208 2.482235 42 H 2.485726 7.482168 8.852266 10.703030 8.919355 43 H 3.242391 6.968707 8.564344 10.616417 9.503313 41 42 43 41 H 0.000000 42 H 6.563688 0.000000 43 H 7.115961 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278216 0.0637807 0.0619116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4447428481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000030 0.000012 -0.000009 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1732. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3273 2676. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 0.000000061 -0.000000996 2 9 -0.000000121 0.000001053 -0.000000221 3 9 -0.000000239 0.000000991 0.000001378 4 8 -0.000000041 0.000000589 -0.000001084 5 1 0.000000013 0.000001383 -0.000000871 6 7 0.000000223 0.000002133 -0.000000145 7 7 0.000000555 0.000002324 -0.000000579 8 7 -0.000000219 0.000001759 -0.000000668 9 7 -0.000000164 -0.000000930 -0.000000010 10 7 -0.000000656 -0.000003749 0.000000419 11 6 0.000000049 0.000001914 -0.000000609 12 6 0.000000832 0.000001948 0.000001879 13 6 0.000000106 0.000000720 0.000000424 14 6 0.000001246 0.000001465 -0.000000686 15 6 -0.000000224 -0.000000196 0.000000515 16 6 0.000000150 0.000001086 -0.000000159 17 6 0.000000695 0.000002170 0.000000158 18 6 -0.000000088 0.000000304 0.000000953 19 6 0.000000407 0.000000977 0.000000858 20 6 0.000001255 0.000002069 0.000000226 21 6 -0.000000843 0.000000394 0.000000631 22 6 0.000000676 -0.000000329 -0.000000491 23 6 -0.000000139 -0.000000561 -0.000000548 24 6 -0.000000364 -0.000001231 -0.000000459 25 6 -0.000000217 -0.000001406 -0.000000077 26 6 -0.000000329 -0.000001966 -0.000000676 27 6 -0.000000373 -0.000002205 -0.000000240 28 6 -0.000000494 -0.000003097 -0.000000234 29 6 -0.000000444 -0.000002177 0.000000915 30 6 -0.000000349 -0.000002054 0.000000265 31 6 -0.000000453 -0.000002840 0.000000774 32 1 0.000000482 0.000002830 -0.000000845 33 1 0.000000263 0.000001999 0.000000744 34 1 0.000000103 0.000000861 -0.000000579 35 1 0.000000431 0.000001340 0.000001131 36 1 -0.000000014 0.000000292 0.000000258 37 1 -0.000000322 -0.000001116 -0.000001448 38 1 -0.000000457 -0.000001938 -0.000001127 39 1 -0.000000580 -0.000002863 -0.000000747 40 1 -0.000000346 -0.000002375 0.000001010 41 1 -0.000000204 -0.000001320 0.000000724 42 1 0.000000146 0.000000890 0.000000462 43 1 0.000000286 0.000000801 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000772 RMS 0.000000180 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -8.23D-11 DEPred=-8.10D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.53D-05 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00179 0.00270 0.00600 0.00842 Eigenvalues --- 0.01220 0.01495 0.01555 0.01679 0.01791 Eigenvalues --- 0.01812 0.01854 0.01926 0.02014 0.02074 Eigenvalues --- 0.02099 0.02136 0.02145 0.02157 0.02182 Eigenvalues --- 0.02193 0.02206 0.02213 0.02253 0.02352 Eigenvalues --- 0.02448 0.02514 0.02526 0.02568 0.02704 Eigenvalues --- 0.03002 0.03384 0.04392 0.04915 0.05730 Eigenvalues --- 0.05800 0.05972 0.06480 0.06733 0.07042 Eigenvalues --- 0.08023 0.08637 0.09199 0.10365 0.12565 Eigenvalues --- 0.13060 0.15322 0.15706 0.15855 0.15978 Eigenvalues --- 0.15989 0.16002 0.16004 0.16029 0.16068 Eigenvalues --- 0.16420 0.17019 0.17933 0.19697 0.21067 Eigenvalues --- 0.22011 0.22471 0.22820 0.22897 0.23812 Eigenvalues --- 0.23954 0.24110 0.24481 0.24694 0.24989 Eigenvalues --- 0.25265 0.25479 0.26106 0.27853 0.28056 Eigenvalues --- 0.29751 0.30417 0.31017 0.32076 0.32889 Eigenvalues --- 0.33272 0.33780 0.34329 0.34820 0.34984 Eigenvalues --- 0.35050 0.35269 0.35299 0.35379 0.35426 Eigenvalues --- 0.35440 0.35463 0.35595 0.35670 0.35942 Eigenvalues --- 0.36043 0.36513 0.38420 0.39978 0.42094 Eigenvalues --- 0.42516 0.44454 0.45749 0.46244 0.46574 Eigenvalues --- 0.46798 0.47956 0.48429 0.49338 0.50120 Eigenvalues --- 0.50716 0.51045 0.52004 0.52270 0.53884 Eigenvalues --- 0.55027 0.56958 0.58065 0.58463 0.61560 Eigenvalues --- 0.64852 0.68622 1.29735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.62749885D-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= 1.00950066D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00022631 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 3.29513 -0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 0.00000 -0.00000 -0.00000 2.95002 R22 2.77734 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98079 0.00000 0.00000 -0.00000 -0.00000 2.98079 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92404 -0.00000 0.00000 -0.00001 -0.00001 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88823 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00569 -0.00000 0.00000 -0.00000 -0.00000 2.00569 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00207 A24 2.11731 0.00000 0.00000 0.00000 0.00000 2.11731 A25 2.10860 0.00000 0.00000 0.00000 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D60 -2.55868 -0.00000 0.00000 0.00000 0.00000 -2.55867 D61 2.32187 0.00000 0.00000 0.00000 0.00000 2.32187 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 0.00000 0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02293 -0.00000 0.00000 -0.00000 -0.00000 -0.02293 D66 2.91626 0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 0.00000 0.00000 0.00001 0.00001 -2.83403 D68 0.50737 0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50584 0.00000 0.00000 0.00001 0.00001 0.50585 D70 -2.43594 0.00000 0.00000 0.00001 0.00001 -2.43593 D71 -0.27010 -0.00000 0.00000 -0.00002 -0.00002 -0.27012 D72 2.65668 -0.00000 0.00000 -0.00001 -0.00001 2.65667 D73 2.74734 0.00000 0.00000 0.00002 0.00002 2.74736 D74 -0.25196 0.00000 0.00000 0.00002 0.00002 -0.25195 D75 -0.11166 -0.00000 0.00000 0.00003 0.00003 -0.11164 D76 3.01666 0.00000 0.00000 0.00004 0.00004 3.01669 D77 1.20796 -0.00000 0.00000 0.00002 0.00002 1.20799 D78 -1.94690 -0.00000 0.00000 0.00003 0.00003 -1.94687 D79 -2.72910 -0.00000 0.00000 0.00002 0.00002 -2.72907 D80 0.39922 0.00000 0.00000 0.00003 0.00003 0.39926 D81 0.00797 -0.00000 0.00000 -0.00001 -0.00001 0.00796 D82 -3.13931 -0.00000 0.00000 0.00001 0.00001 -3.13931 D83 -3.13314 0.00000 0.00000 -0.00005 -0.00005 -3.13319 D84 0.00276 -0.00000 0.00000 -0.00003 -0.00003 0.00273 D85 -3.06517 -0.00000 0.00000 -0.00040 -0.00040 -3.06557 D86 0.07776 -0.00000 0.00000 -0.00039 -0.00039 0.07737 D87 0.08236 -0.00000 0.00000 -0.00042 -0.00042 0.08194 D88 -3.05790 -0.00000 0.00000 -0.00041 -0.00041 -3.05831 D89 -3.13572 0.00000 0.00000 -0.00002 -0.00002 -3.13574 D90 0.01115 0.00000 0.00000 -0.00005 -0.00005 0.01110 D91 0.00455 0.00000 0.00000 -0.00002 -0.00002 0.00452 D92 -3.13177 -0.00000 0.00000 -0.00005 -0.00005 -3.13182 D93 3.13676 -0.00000 0.00000 0.00002 0.00002 3.13678 D94 -0.00377 -0.00000 0.00000 0.00001 0.00001 -0.00375 D95 -0.00353 0.00000 0.00000 0.00002 0.00002 -0.00351 D96 3.13913 0.00000 0.00000 0.00002 0.00002 3.13915 D97 -0.00232 -0.00000 0.00000 0.00001 0.00001 -0.00230 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D99 3.13408 0.00000 0.00000 0.00004 0.00004 3.13412 D100 -0.00499 0.00000 0.00000 0.00003 0.00003 -0.00496 D101 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D102 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 0.00000 0.00002 0.00002 3.13812 D104 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00200 D105 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00197 D106 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14075 D107 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001302 0.000006 NO RMS Displacement 0.000226 0.000004 NO Predicted change in Energy=-6.372535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650185 5.299737 7.298214 2 9 0 -1.111854 7.917980 3.843904 3 9 0 3.887742 9.620669 3.884562 4 8 0 3.116522 5.624338 4.904072 5 1 0 3.257941 5.387611 3.965813 6 7 0 5.254374 7.459197 0.949573 7 7 0 4.348515 6.054715 2.457359 8 7 0 4.950725 7.089756 3.081496 9 7 0 2.054678 7.542646 8.479381 10 7 0 -0.392334 9.414700 15.445562 11 6 0 4.553851 6.322187 1.180295 12 6 0 5.482339 7.916315 2.169198 13 6 0 4.939920 7.174347 4.533947 14 6 0 3.540574 6.926993 5.063464 15 6 0 2.419510 8.004863 4.927867 16 6 0 1.063923 7.507768 4.596349 17 6 0 0.116939 8.357760 4.155718 18 6 0 0.344529 9.789201 4.256471 19 6 0 1.631908 10.178970 4.202577 20 6 0 2.657843 9.343920 4.365594 21 6 0 3.076386 7.577653 6.296838 22 6 0 2.297648 6.917392 7.365311 23 6 0 1.011861 5.521526 8.873405 24 6 0 1.324854 6.764688 9.351569 25 6 0 0.953559 7.318418 10.667569 26 6 0 0.290936 6.537936 11.624544 27 6 0 -0.058398 7.072189 12.854381 28 6 0 0.257114 8.405407 13.143675 29 6 0 0.921862 9.194870 12.199160 30 6 0 1.265542 8.649872 10.971062 31 6 0 -0.102668 8.964418 14.418725 32 1 0 4.185261 5.675235 0.397504 33 1 0 6.010379 8.819981 2.437088 34 1 0 0.835410 6.456930 4.724429 35 1 0 -0.487527 10.424794 4.554373 36 1 0 3.703335 8.372066 6.689468 37 1 0 0.449237 4.732118 9.349794 38 1 0 0.047477 5.502173 11.414790 39 1 0 -0.570728 6.464707 13.591731 40 1 0 1.163842 10.226239 12.429963 41 1 0 1.779820 9.251892 10.231622 42 1 0 5.326285 8.149313 4.819910 43 1 0 5.585685 6.392511 4.942672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139680 0.000000 3 F 5.943916 5.281738 0.000000 4 O 2.826203 4.925841 4.195812 0.000000 5 H 3.701012 5.051013 4.280424 0.977940 0.000000 6 N 7.613060 7.008315 3.892788 4.855428 4.168323 7 N 5.593287 5.933792 3.868494 2.772983 1.977326 8 N 5.646099 6.166204 2.860134 2.972126 2.558287 9 N 2.566986 5.626317 5.365693 4.194074 5.144347 10 N 9.353293 11.719913 12.329566 11.738907 12.701440 11 C 6.848767 6.460773 4.317029 4.052088 3.211219 12 C 6.916552 6.803530 2.896556 4.281330 3.817082 13 C 4.688036 6.136213 2.741035 2.421631 2.518780 14 C 3.348976 4.910648 2.960781 1.379180 1.911653 15 C 3.678058 3.695003 2.419715 2.480582 2.911789 16 C 3.538245 2.338472 3.597908 2.802706 3.115502 17 C 4.645172 1.341852 3.985902 4.126635 4.327093 18 C 5.577834 2.406809 3.566662 5.044741 5.286439 19 C 5.778427 3.573367 2.345553 4.841574 5.065289 20 C 5.096180 4.063998 1.349308 3.786243 4.021482 21 C 2.868049 4.865599 3.263631 2.399343 3.203579 22 C 1.743709 5.002618 4.685266 2.898317 3.849542 23 C 1.714023 5.962301 7.068395 4.493970 5.398820 24 C 2.543264 6.132046 6.679310 4.928560 5.885535 25 C 3.989100 7.154565 7.740735 6.384843 7.345183 26 C 4.700833 8.025628 9.074557 7.347336 8.293523 27 C 6.077157 9.111192 10.125434 8.682385 9.635483 28 C 6.764263 9.412619 10.019456 9.154322 10.116580 29 C 6.302523 8.693489 8.838003 8.413296 9.366989 30 C 4.986098 7.548778 7.618193 7.027685 7.980320 31 C 8.197809 10.674284 11.283733 10.585271 11.547753 32 H 7.361210 6.705744 5.273949 4.631841 3.698038 33 H 7.418487 7.315664 2.691073 4.967147 4.657690 34 H 2.937231 2.588788 4.475639 2.434944 2.754559 35 H 6.193924 2.679304 4.498693 6.012972 6.304613 36 H 3.745023 5.611548 3.075795 3.328963 4.064928 37 H 2.444064 6.549927 8.098766 5.260695 6.107842 38 H 4.422200 8.031095 9.402870 7.198848 8.112179 39 H 6.774805 9.870408 11.138545 9.475097 10.415236 40 H 7.130344 9.177541 8.989451 9.034904 9.971931 41 H 4.923537 7.137509 6.698097 6.582455 7.508519 42 H 5.270274 6.515806 2.260347 3.356432 3.554508 43 H 4.714965 6.956391 3.797843 2.586184 2.717070 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184899 1.350376 0.000000 9 N 8.181872 6.613651 6.142423 0.000000 10 N 15.679381 14.228794 13.668349 7.617095 0.000000 11 C 1.355270 1.320831 2.088358 7.811021 15.411886 12 C 1.322275 2.198670 1.340933 7.190751 14.595163 13 C 3.609398 2.432191 1.454952 4.901705 12.349715 14 C 4.488257 2.864511 2.437870 3.775633 11.377364 15 C 4.915387 3.691551 3.263978 3.600000 10.977979 16 C 5.555287 4.180334 4.192462 4.007586 11.111368 17 C 6.122092 5.108295 5.111484 4.807630 11.350642 18 C 6.361687 5.763254 5.466681 5.079822 11.219581 19 C 5.576868 5.237864 4.670611 5.041824 11.449296 20 C 4.686507 4.161563 3.462292 4.531185 11.492357 21 C 5.775025 4.321951 3.753614 2.410105 9.955195 22 C 7.085017 5.388716 5.041785 1.300434 8.874853 23 C 9.194596 7.251427 7.177757 2.308170 7.766712 24 C 9.301452 7.561529 7.250270 1.377888 6.863531 25 C 10.628089 8.973864 8.577769 2.459859 5.388418 26 C 11.808448 10.036670 9.746887 3.743298 4.831440 27 C 13.042230 11.338175 10.981844 4.881295 3.509002 28 C 13.212268 11.681724 11.180714 5.072596 2.595986 29 C 12.179344 10.793759 10.187985 4.224911 3.509211 30 C 10.851669 9.419273 8.846456 2.838513 4.832667 31 C 14.573320 13.090214 12.553243 6.476989 1.158039 32 H 2.151814 2.100871 3.128997 8.564073 16.167314 33 H 2.153132 3.226282 2.128804 7.334061 14.510990 34 H 5.897568 4.200392 4.476104 4.094516 11.189212 35 H 7.399917 6.847070 6.547246 5.493203 10.938344 36 H 6.015434 4.867969 4.027128 2.570952 9.722694 37 H 10.054353 8.028655 8.069288 3.351735 7.732607 38 H 11.851687 9.951875 9.798267 4.099880 5.634574 39 H 13.955106 12.179545 11.888741 5.847293 3.488692 40 H 12.497533 11.269277 10.562757 4.858226 3.489143 41 H 10.071877 8.789727 8.115033 2.463212 5.650658 42 H 3.932040 3.305302 2.070214 4.946027 12.132943 43 H 4.146375 2.796690 2.086456 5.128268 12.457168 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481696 2.537079 0.000000 14 C 4.058512 3.622980 1.516489 0.000000 15 C 4.629374 4.122987 2.682796 1.561081 0.000000 16 C 5.025398 5.057705 3.890811 2.586368 1.481426 17 C 5.716895 5.738349 4.980428 3.819996 2.454095 18 C 6.261105 5.853333 5.294532 4.365567 2.817833 19 C 5.704973 4.907143 4.481128 3.867749 2.423449 20 C 4.782452 3.852271 3.153294 2.666041 1.471743 21 C 5.471573 4.789647 2.596767 1.469708 1.577364 22 C 6.610533 6.175734 3.881269 2.616000 2.671811 23 C 8.507096 8.406341 6.082134 4.783866 4.869877 24 C 8.797269 8.378388 6.037053 4.829452 4.722864 25 C 10.196222 9.648297 7.316635 6.184808 5.963589 26 C 11.282789 10.874473 8.502625 7.332072 7.178314 27 C 12.574563 12.065879 9.706865 8.583243 8.357005 28 C 12.881157 12.164758 9.877834 8.846277 8.505051 29 C 11.952366 11.092015 8.887227 7.932155 7.518695 30 C 10.587267 9.787354 7.557425 6.560777 6.186104 31 C 14.280077 13.503398 11.240147 10.244278 9.867043 32 H 1.080355 3.137476 4.463968 4.873778 5.391589 33 H 3.152773 1.080372 2.872422 4.072000 4.445530 34 H 5.138661 5.500269 4.171087 2.766553 2.224152 35 H 7.323338 6.900785 6.326374 5.359047 3.800846 36 H 5.939391 4.879078 2.758613 2.181425 2.210494 37 H 9.279919 9.329104 7.023040 5.722453 5.843481 38 H 11.212703 10.993033 8.606867 7.387231 7.346439 39 H 13.428528 13.008499 10.626113 9.478811 9.293877 40 H 12.380986 11.369629 9.269298 8.414225 7.924182 41 H 9.909841 8.971906 6.838562 5.934245 5.485809 42 H 4.145098 2.665504 1.087020 2.177647 2.912364 43 H 3.901936 3.166199 1.093314 2.117248 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452919 0.000000 19 C 2.759164 2.369416 1.346169 0.000000 20 C 2.442393 2.733633 2.358305 1.332826 0.000000 21 C 2.635631 3.735142 4.064122 3.638584 2.650393 22 C 3.088328 4.139038 4.661207 4.591730 3.875058 23 C 4.716044 5.576887 6.322536 6.625170 6.135170 24 C 4.819996 5.567208 6.005726 6.185768 5.769683 25 C 6.075174 6.647132 6.897671 7.102044 6.835359 26 C 7.136778 7.689304 8.053701 8.375018 8.134381 27 C 8.345323 8.794895 9.025994 9.346814 9.197729 28 C 8.632119 8.989176 8.994717 9.218396 9.148716 29 C 7.789046 8.126846 7.985792 8.088137 8.024999 30 C 6.479353 6.917625 6.872559 6.948723 6.786192 31 C 9.998092 10.283267 10.205473 10.433292 10.432157 32 H 5.543576 6.153971 6.824043 6.425093 5.615870 33 H 5.554434 6.156295 6.029212 4.912719 3.902967 34 H 1.082997 2.110162 3.400585 3.841916 3.432890 35 H 3.304210 2.190191 1.088596 2.162451 3.331258 36 H 3.477737 4.391165 4.382844 3.706796 2.727259 37 H 5.538710 6.343038 7.178231 7.586880 7.140652 38 H 7.179603 7.800854 8.349155 8.740645 8.441812 39 H 9.202008 9.648569 9.951736 10.334582 10.189953 40 H 8.292501 8.546950 8.226072 8.240826 8.248913 41 H 5.942287 6.362488 6.168565 6.101699 5.932089 42 H 4.316166 5.255652 5.274902 4.260168 2.958728 43 H 4.670125 5.864186 6.283159 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613884 2.216950 1.368231 0.000000 25 C 4.865890 3.587800 2.539930 1.475240 0.000000 26 C 6.101163 4.723553 3.020197 2.507353 1.401436 27 C 7.285858 5.975350 4.404336 3.778576 2.422154 28 C 7.450681 6.306144 5.207842 4.267563 2.792433 29 C 6.488048 5.517771 4.956027 3.765231 2.422364 30 C 5.126127 4.131364 3.775059 2.486000 1.400789 31 C 8.831452 7.726739 6.621651 5.705498 4.230379 32 H 6.296900 7.325051 9.051795 9.462776 10.891198 33 H 5.004934 6.456903 8.791539 8.601652 9.775834 34 H 2.958118 3.053592 4.256773 4.663121 6.006416 35 H 4.883019 5.287764 6.704047 6.300333 7.006959 36 H 1.085502 2.132790 4.487670 3.915050 4.949417 37 H 4.931482 3.482847 1.080120 2.213154 2.946154 38 H 6.298836 4.844006 2.718281 2.735419 2.162885 39 H 8.231376 6.870285 5.065253 4.654267 3.406318 40 H 6.948961 6.155054 5.899706 4.635167 3.406710 41 H 4.468409 3.732797 4.043531 2.677250 2.147342 42 H 2.751392 4.143590 6.476908 6.201981 7.348894 43 H 3.087865 4.117750 6.093369 6.142603 7.422152 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790618 2.428168 1.399018 0.000000 30 C 2.416023 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455451 3.722542 32 H 11.914548 13.233817 13.614296 12.740357 11.365446 33 H 11.060249 12.182152 12.161535 11.015062 9.765814 34 H 6.922038 8.202046 8.661102 7.960867 6.634338 35 H 8.105615 8.961822 8.854859 7.870316 6.884584 36 H 6.274032 7.338015 7.316716 6.226580 4.934780 37 H 2.908698 4.244497 5.284269 5.315865 4.317831 38 H 1.084469 2.132740 3.385521 3.875022 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874886 40 H 3.874822 3.409111 2.155683 1.084226 2.150272 41 H 3.394490 3.874147 3.393409 2.147219 1.083366 42 H 8.617095 9.731790 9.749213 8.657105 7.387616 43 H 8.526602 9.742319 9.985083 9.069790 7.752471 31 32 33 34 35 31 C 0.000000 32 H 15.026634 0.000000 33 H 13.451760 4.168979 0.000000 34 H 10.057180 5.527642 6.131577 0.000000 35 H 9.979292 7.853205 7.020050 4.186052 0.000000 36 H 8.635853 6.862504 4.858582 3.969145 5.131827 37 H 6.626540 9.746325 9.768440 4.951577 7.502011 38 H 4.586209 11.769954 11.276665 6.803921 8.460718 39 H 2.674239 14.047432 13.163751 8.978104 9.867273 40 H 2.674213 13.214412 11.194822 8.584336 8.049309 41 H 4.599809 10.737249 8.879129 6.247631 6.224767 42 H 11.057811 5.194292 2.568194 4.800128 6.248899 43 H 11.347584 4.809805 3.514388 4.755722 7.300273 36 37 38 39 40 36 H 0.000000 37 H 5.560189 0.000000 38 H 6.627990 2.240224 0.000000 39 H 8.339477 4.694276 2.459212 0.000000 40 H 6.545248 6.339043 4.959198 4.302041 0.000000 41 H 4.125634 4.793373 4.296660 4.958206 2.482234 42 H 2.485726 7.482157 8.852435 10.703154 8.919219 43 H 3.242403 6.968696 8.564623 10.616632 9.503142 41 42 43 41 H 0.000000 42 H 6.563515 0.000000 43 H 7.115734 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278225 0.0637807 0.0619120 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4462927023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000335 -0.000242 0.000161 Rot= 1.000000 0.000005 -0.000002 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3310 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1765 1305. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000000157 -0.000001119 2 9 -0.000000122 0.000001277 -0.000000151 3 9 0.000000168 0.000000943 0.000001090 4 8 -0.000000098 0.000000728 0.000000137 5 1 0.000000154 0.000001411 -0.000001279 6 7 -0.000000002 0.000001891 -0.000000078 7 7 0.000000287 0.000002517 -0.000000393 8 7 0.000000802 0.000000933 -0.000000199 9 7 -0.000000247 -0.000000505 0.000000400 10 7 -0.000000634 -0.000003722 0.000000727 11 6 0.000001086 0.000002957 -0.000001347 12 6 -0.000000076 0.000002081 0.000000801 13 6 -0.000000020 0.000000960 0.000000140 14 6 0.000000935 0.000000931 -0.000000224 15 6 -0.000000362 0.000000819 0.000000443 16 6 0.000000350 0.000000592 -0.000000324 17 6 0.000000934 0.000001967 0.000000279 18 6 -0.000000379 0.000001088 0.000000482 19 6 -0.000000087 0.000000887 0.000001413 20 6 0.000001202 0.000001283 0.000000804 21 6 -0.000000502 0.000000138 0.000000273 22 6 -0.000000025 -0.000000737 -0.000000778 23 6 -0.000000608 -0.000000887 -0.000000483 24 6 0.000000199 -0.000001076 -0.000000751 25 6 -0.000000284 -0.000001605 -0.000000127 26 6 -0.000000676 -0.000002081 -0.000000024 27 6 -0.000000368 -0.000002717 -0.000000653 28 6 -0.000000570 -0.000002525 0.000000529 29 6 -0.000000409 -0.000002432 0.000000706 30 6 -0.000000232 -0.000001256 0.000000446 31 6 -0.000000348 -0.000003103 -0.000000229 32 1 0.000000466 0.000002705 -0.000000608 33 1 0.000000497 0.000001680 0.000000707 34 1 0.000000084 0.000001135 -0.000000596 35 1 0.000000352 0.000001098 0.000001014 36 1 0.000000008 0.000000063 0.000000255 37 1 -0.000000205 -0.000001010 -0.000001550 38 1 -0.000000401 -0.000001843 -0.000001124 39 1 -0.000000540 -0.000002822 -0.000000713 40 1 -0.000000330 -0.000002328 0.000001032 41 1 -0.000000257 -0.000001466 0.000000772 42 1 0.000000154 0.000000937 0.000000431 43 1 0.000000019 0.000000939 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001275 RMS 0.000000223 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 DE= -1.20D-10 DEPred=-6.37D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 8.28D-04 DXMaxT set to 3.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00167 0.00260 0.00489 0.00808 Eigenvalues --- 0.01213 0.01503 0.01539 0.01691 0.01796 Eigenvalues --- 0.01805 0.01857 0.01913 0.01998 0.02074 Eigenvalues --- 0.02098 0.02146 0.02148 0.02168 0.02182 Eigenvalues --- 0.02194 0.02206 0.02213 0.02252 0.02355 Eigenvalues --- 0.02455 0.02514 0.02535 0.02555 0.02663 Eigenvalues --- 0.03029 0.03314 0.04397 0.04929 0.05792 Eigenvalues --- 0.05815 0.06004 0.06497 0.06713 0.07059 Eigenvalues --- 0.08096 0.08649 0.09185 0.10184 0.12605 Eigenvalues --- 0.13049 0.15183 0.15784 0.15894 0.15978 Eigenvalues --- 0.15999 0.16003 0.16012 0.16031 0.16070 Eigenvalues --- 0.16442 0.16996 0.17919 0.19890 0.21059 Eigenvalues --- 0.22004 0.22601 0.22814 0.22907 0.23807 Eigenvalues --- 0.23923 0.24115 0.24484 0.24726 0.24985 Eigenvalues --- 0.25204 0.25527 0.26111 0.27768 0.28147 Eigenvalues --- 0.29777 0.30358 0.31001 0.32051 0.32916 Eigenvalues --- 0.33210 0.33852 0.34354 0.34866 0.34989 Eigenvalues --- 0.35053 0.35278 0.35302 0.35412 0.35429 Eigenvalues --- 0.35455 0.35475 0.35607 0.35663 0.35942 Eigenvalues --- 0.36064 0.36523 0.38589 0.40121 0.42143 Eigenvalues --- 0.42519 0.44333 0.45751 0.46208 0.46515 Eigenvalues --- 0.46749 0.47968 0.48297 0.49312 0.50504 Eigenvalues --- 0.50616 0.51141 0.52000 0.52448 0.54038 Eigenvalues --- 0.55040 0.57045 0.58176 0.59081 0.62893 Eigenvalues --- 0.65553 0.69528 1.29784 Eigenvalue 1 is 7.57D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50339 0.50036 0.48026 0.47722 0.06188 D83 D90 D4 D76 D99 1 0.06135 0.05886 -0.05012 -0.04869 -0.04792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.51056230D-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=F Rises=F RFO-DIIS coefs: 0.82427 0.17573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23903 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 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1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88823 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.435272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650120 5.299760 7.298194 2 9 0 -1.111851 7.917997 3.843849 3 9 0 3.887747 9.620665 3.884559 4 8 0 3.116502 5.624341 4.904071 5 1 0 3.257930 5.387613 3.965814 6 7 0 5.254415 7.459181 0.949591 7 7 0 4.348530 6.054706 2.457367 8 7 0 4.950735 7.089747 3.081511 9 7 0 2.054662 7.542650 8.479381 10 7 0 -0.392277 9.414673 15.445597 11 6 0 4.553886 6.322173 1.180306 12 6 0 5.482364 7.916302 2.169218 13 6 0 4.939910 7.174343 4.533961 14 6 0 3.540559 6.926995 5.063465 15 6 0 2.419499 8.004869 4.927857 16 6 0 1.063915 7.507778 4.596322 17 6 0 0.116940 8.357773 4.155679 18 6 0 0.344531 9.789214 4.256433 19 6 0 1.631913 10.178976 4.202556 20 6 0 2.657844 9.343924 4.365584 21 6 0 3.076360 7.577658 6.296834 22 6 0 2.297615 6.917401 7.365303 23 6 0 1.011806 5.521547 8.873390 24 6 0 1.324829 6.764697 9.351566 25 6 0 0.953553 7.318420 10.667574 26 6 0 0.290992 6.537916 11.624575 27 6 0 -0.058327 7.072162 12.854419 28 6 0 0.257139 8.405394 13.143694 29 6 0 0.921828 9.194879 12.199156 30 6 0 1.265492 8.649888 10.971050 31 6 0 -0.102626 8.964399 14.418753 32 1 0 4.185305 5.675220 0.397511 33 1 0 6.010405 8.819965 2.437113 34 1 0 0.835397 6.456942 4.724397 35 1 0 -0.487525 10.424811 4.554326 36 1 0 3.703310 8.372068 6.689468 37 1 0 0.449164 4.732147 9.349773 38 1 0 0.047576 5.502140 11.414836 39 1 0 -0.570608 6.464663 13.591789 40 1 0 1.163774 10.226259 12.429945 41 1 0 1.779724 9.251924 10.231591 42 1 0 5.326273 8.149310 4.819924 43 1 0 5.585670 6.392509 4.942699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139664 0.000000 3 F 5.943914 5.281735 0.000000 4 O 2.826209 4.925839 4.195811 0.000000 5 H 3.701017 5.051010 4.280421 0.977941 0.000000 6 N 7.613068 7.008322 3.892792 4.855432 4.168327 7 N 5.593297 5.933797 3.868496 2.772988 1.977330 8 N 5.646108 6.166207 2.860136 2.972128 2.558289 9 N 2.566985 5.626353 5.365700 4.194074 5.144349 10 N 9.353292 11.719999 12.329584 11.738906 12.701442 11 C 6.848777 6.460781 4.317033 4.052094 3.211225 12 C 6.916559 6.803533 2.896559 4.281332 3.817084 13 C 4.688045 6.136211 2.741033 2.421632 2.518781 14 C 3.348981 4.910648 2.960780 1.379180 1.911652 15 C 3.678051 3.695004 2.419715 2.480582 2.911790 16 C 3.538234 2.338472 3.597906 2.802706 3.115501 17 C 4.645158 1.341852 3.985899 4.126635 4.327091 18 C 5.577820 2.406809 3.566662 5.044742 5.286440 19 C 5.778413 3.573365 2.345553 4.841572 5.065288 20 C 5.096173 4.063998 1.349308 3.786242 4.021482 21 C 2.868049 4.865601 3.263633 2.399343 3.203579 22 C 1.743708 5.002628 4.685268 2.898318 3.849544 23 C 1.714023 5.962313 7.068398 4.493975 5.398825 24 C 2.543263 6.132084 6.679316 4.928561 5.885538 25 C 3.989100 7.154621 7.740745 6.384843 7.345186 26 C 4.700832 8.025726 9.074571 7.347333 8.293523 27 C 6.077156 9.111296 10.125451 8.682382 9.635484 28 C 6.764262 9.412694 10.019470 9.154322 10.116582 29 C 6.302522 8.693528 8.838014 8.413299 9.366993 30 C 4.986097 7.548802 7.618201 7.027689 7.980324 31 C 8.197807 10.674365 11.283749 10.585270 11.547755 32 H 7.361220 6.705756 5.273953 4.631847 3.698044 33 H 7.418494 7.315667 2.691078 4.967149 4.657692 34 H 2.937223 2.588787 4.475636 2.434943 2.754556 35 H 6.193908 2.679305 4.498694 6.012973 6.304613 36 H 3.745026 5.611551 3.075797 3.328962 4.064927 37 H 2.444065 6.549931 8.098767 5.260701 6.107848 38 H 4.422199 8.031218 9.402884 7.198840 8.112177 39 H 6.774804 9.870535 11.138563 9.475092 10.415236 40 H 7.130344 9.177559 8.989461 9.034909 9.971936 41 H 4.923537 7.137493 6.698100 6.582462 7.508526 42 H 5.270281 6.515802 2.260343 3.356432 3.554508 43 H 4.714978 6.956390 3.797841 2.586187 2.717075 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350376 0.000000 9 N 8.181878 6.613657 6.142423 0.000000 10 N 15.679390 14.228799 13.668346 7.617096 0.000000 11 C 1.355270 1.320832 2.088358 7.811030 15.411898 12 C 1.322275 2.198669 1.340933 7.190752 14.595162 13 C 3.609399 2.432192 1.454952 4.901698 12.349700 14 C 4.488261 2.864515 2.437873 3.775633 11.377364 15 C 4.915396 3.691560 3.263985 3.600010 10.978000 16 C 5.555295 4.180340 4.192467 4.007611 11.111413 17 C 6.122101 5.108301 5.111488 4.807660 11.350709 18 C 6.361699 5.763262 5.466688 5.079851 11.219650 19 C 5.576880 5.237871 4.670617 5.041841 11.449343 20 C 4.686518 4.161570 3.462298 4.531196 11.492385 21 C 5.775030 4.321956 3.753617 2.410105 9.955196 22 C 7.085024 5.388723 5.041788 1.300435 8.874854 23 C 9.194605 7.251437 7.177763 2.308170 7.766710 24 C 9.301459 7.561536 7.250272 1.377887 6.863530 25 C 10.628096 8.973870 8.577769 2.459860 5.388417 26 C 11.808454 10.036673 9.746879 3.743296 4.831439 27 C 13.042236 11.338178 10.981836 4.881294 3.509001 28 C 13.212276 11.681729 11.180711 5.072597 2.595985 29 C 12.179354 10.793767 10.187989 4.224914 3.509211 30 C 10.851679 9.419282 8.846462 2.838517 4.832666 31 C 14.573328 13.090219 12.553240 6.476990 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167333 33 H 2.153132 3.226282 2.128804 7.334061 14.510985 34 H 5.897573 4.200396 4.476106 4.094542 11.189257 35 H 7.399929 6.847078 6.547252 5.493235 10.938429 36 H 6.015437 4.867972 4.027129 2.570946 9.722687 37 H 10.054363 8.028666 8.069295 3.351736 7.732602 38 H 11.851689 9.951873 9.798253 4.099874 5.634574 39 H 13.955111 12.179546 11.888730 5.847291 3.488690 40 H 12.497544 11.269287 10.562765 4.858230 3.489143 41 H 10.071888 8.789740 8.115046 2.463219 5.650658 42 H 3.932038 3.305302 2.070214 4.946019 12.132925 43 H 4.146376 2.796694 2.086457 5.128251 12.457134 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481697 2.537079 0.000000 14 C 4.058518 3.622982 1.516489 0.000000 15 C 4.629386 4.122993 2.682796 1.561082 0.000000 16 C 5.025408 5.057709 3.890811 2.586368 1.481426 17 C 5.716905 5.738354 4.980427 3.819996 2.454095 18 C 6.261118 5.853340 5.294533 4.365569 2.817834 19 C 5.704985 4.907151 4.481126 3.867748 2.423447 20 C 4.782463 3.852278 3.153293 2.666040 1.471743 21 C 5.471580 4.789650 2.596767 1.469708 1.577363 22 C 6.610541 6.175737 3.881268 2.616001 2.671813 23 C 8.507108 8.406347 6.082136 4.783869 4.869879 24 C 8.797279 8.378389 6.037047 4.829452 4.722873 25 C 10.196233 9.648298 7.316625 6.184809 5.963603 26 C 11.282799 10.874468 8.502604 7.332069 7.178337 27 C 12.574573 12.065875 9.706844 8.583240 8.357029 28 C 12.881169 12.164757 9.877820 8.846277 8.505069 29 C 11.952378 11.092020 8.887224 7.932158 7.518705 30 C 10.587278 9.787359 7.557426 6.560781 6.186110 31 C 14.280089 13.503396 11.240132 10.244277 9.867062 32 H 1.080355 3.137476 4.463969 4.873783 5.391602 33 H 3.152773 1.080372 2.872422 4.072002 4.445536 34 H 5.138668 5.500271 4.171086 2.766554 2.224153 35 H 7.323351 6.900792 6.326374 5.359048 3.800847 36 H 5.939395 4.879080 2.758611 2.181424 2.210493 37 H 9.279931 9.329111 7.023045 5.722457 5.843481 38 H 11.212711 10.993023 8.606836 7.387222 7.346466 39 H 13.428539 13.008492 10.626085 9.478806 9.293906 40 H 12.380999 11.369637 9.269302 8.414231 7.924188 41 H 9.909853 8.971917 6.838575 5.934254 5.485805 42 H 4.145098 2.665502 1.087020 2.177646 2.912361 43 H 3.901939 3.166198 1.093314 2.117248 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452919 0.000000 19 C 2.759161 2.369414 1.346168 0.000000 20 C 2.442393 2.733633 2.358307 1.332826 0.000000 21 C 2.635633 3.735143 4.064124 3.638583 2.650392 22 C 3.088336 4.139046 4.661214 4.591731 3.875060 23 C 4.716052 5.576896 6.322542 6.625170 6.135171 24 C 4.820020 5.567237 6.005753 6.185782 5.769693 25 C 6.075207 6.647177 6.897714 7.102071 6.835375 26 C 7.136833 7.689381 8.053777 8.375067 8.134409 27 C 8.345379 8.794975 9.026075 9.346867 9.197760 28 C 8.632159 8.989235 8.994777 9.218435 9.148740 29 C 7.789068 8.126876 7.985822 8.088156 8.025011 30 C 6.479368 6.917643 6.872577 6.948732 6.786200 31 C 9.998135 10.283331 10.205538 10.433335 10.432182 32 H 5.543587 6.153983 6.824058 6.425107 5.615882 33 H 5.554438 6.156300 6.029220 4.912728 3.902973 34 H 1.082996 2.110161 3.400585 3.841913 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477739 4.391167 4.382848 3.706796 2.727259 37 H 5.538713 6.343040 7.178230 7.586875 7.140651 38 H 7.179670 7.800950 8.349246 8.740703 8.441845 39 H 9.202075 9.648667 9.951834 10.334646 10.189990 40 H 8.292513 8.546964 8.226085 8.240833 8.248920 41 H 5.942280 6.362474 6.168547 6.101683 5.932082 42 H 4.316163 5.255648 5.274899 4.260163 2.958723 43 H 4.670125 5.864186 6.283160 5.524250 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613883 2.216950 1.368231 0.000000 25 C 4.865890 3.587800 2.539930 1.475240 0.000000 26 C 6.101160 4.723551 3.020198 2.507353 1.401436 27 C 7.285856 5.975349 4.404336 3.778575 2.422154 28 C 7.450681 6.306145 5.207840 4.267563 2.792432 29 C 6.488052 5.517773 4.956025 3.765231 2.422364 30 C 5.126131 4.131367 3.775057 2.486000 1.400789 31 C 8.831453 7.726739 6.621649 5.705497 4.230378 32 H 6.296907 7.325061 9.051809 9.462789 10.891213 33 H 5.004937 6.456905 8.791543 8.601652 9.775832 34 H 2.958121 3.053603 4.256787 4.663148 6.006452 35 H 4.883021 5.287771 6.704052 6.300363 7.007009 36 H 1.085502 2.132789 4.487670 3.915045 4.949411 37 H 4.931483 3.482847 1.080120 2.213154 2.946153 38 H 6.298829 4.844002 2.718283 2.735417 2.162884 39 H 8.231373 6.870284 5.065253 4.654266 3.406317 40 H 6.948966 6.155058 5.899703 4.635167 3.406710 41 H 4.468417 3.732802 4.043529 2.677251 2.147342 42 H 2.751392 4.143589 6.476909 6.201974 7.348882 43 H 3.087862 4.117746 6.093368 6.142589 7.422130 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428168 1.399018 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722542 32 H 11.914566 13.233835 13.614313 12.740373 11.365460 33 H 11.060239 12.182142 12.161531 11.015065 9.765818 34 H 6.922094 8.202103 8.661144 7.960891 6.634355 35 H 8.105706 8.961920 8.854932 7.870352 6.884604 36 H 6.274018 7.338002 7.316710 6.226582 4.934783 37 H 2.908701 4.244497 5.284265 5.315860 4.317826 38 H 1.084469 2.132741 3.385522 3.875022 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874886 40 H 3.874822 3.409111 2.155684 1.084226 2.150272 41 H 3.394491 3.874147 3.393409 2.147219 1.083366 42 H 8.617071 9.731765 9.749197 8.657101 7.387616 43 H 8.526560 9.742275 9.985052 9.069778 7.752465 31 32 33 34 35 31 C 0.000000 32 H 15.026652 0.000000 33 H 13.451755 4.168979 0.000000 34 H 10.057224 5.527650 6.131579 0.000000 35 H 9.979372 7.853220 7.020058 4.186052 0.000000 36 H 8.635846 6.862509 4.858583 3.969149 5.131831 37 H 6.626536 9.746339 9.768446 4.951585 7.502008 38 H 4.586209 11.769970 11.276649 6.803990 8.460828 39 H 2.674239 14.047452 13.163737 8.978171 9.867392 40 H 2.674212 13.214427 11.194829 8.584350 8.049323 41 H 4.599808 10.737260 8.879141 6.247629 6.224743 42 H 11.057794 5.194292 2.568191 4.800126 6.248896 43 H 11.347551 4.809808 3.514385 4.755723 7.300273 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627969 2.240234 0.000000 39 H 8.339460 4.694278 2.459213 0.000000 40 H 6.545254 6.339037 4.959198 4.302042 0.000000 41 H 4.125647 4.793368 4.296660 4.958207 2.482234 42 H 2.485724 7.482160 8.852402 10.703123 8.919223 43 H 3.242396 6.968701 8.564567 10.616578 9.503140 41 42 43 41 H 0.000000 42 H 6.563528 0.000000 43 H 7.115747 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278211 0.0637805 0.0619119 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4447203139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000076 0.000048 -0.000033 Rot= 1.000000 -0.000001 0.000000 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2034 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2755 1236. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000040 -0.000001140 2 9 0.000000119 0.000001366 -0.000000143 3 9 0.000000150 0.000001137 0.000001125 4 8 0.000000016 0.000000586 -0.000000296 5 1 0.000000107 0.000001328 -0.000001097 6 7 0.000000202 0.000002209 0.000000157 7 7 0.000000271 0.000002049 -0.000000330 8 7 0.000000329 0.000001212 -0.000000067 9 7 -0.000000204 -0.000000606 0.000000312 10 7 -0.000000640 -0.000003639 0.000000671 11 6 0.000000791 0.000002838 -0.000000815 12 6 0.000000269 0.000002030 0.000000466 13 6 0.000000175 0.000000837 0.000000132 14 6 0.000000692 0.000001284 -0.000000272 15 6 -0.000000278 0.000000669 0.000000138 16 6 0.000000380 0.000000819 -0.000000168 17 6 0.000000397 0.000001545 0.000000234 18 6 0.000000057 0.000001144 0.000000693 19 6 0.000000412 0.000000876 0.000001262 20 6 0.000000560 0.000001356 0.000000637 21 6 -0.000000332 0.000000120 0.000000285 22 6 0.000000060 -0.000000543 -0.000000536 23 6 -0.000000310 -0.000000784 -0.000000707 24 6 -0.000000064 -0.000001000 -0.000000588 25 6 -0.000000256 -0.000001613 -0.000000239 26 6 -0.000000438 -0.000001960 -0.000000353 27 6 -0.000000419 -0.000002763 -0.000000628 28 6 -0.000000486 -0.000002494 0.000000375 29 6 -0.000000370 -0.000002367 0.000000551 30 6 -0.000000288 -0.000001579 0.000000402 31 6 -0.000000466 -0.000003151 0.000000195 32 1 0.000000434 0.000002744 -0.000000623 33 1 0.000000424 0.000001783 0.000000759 34 1 0.000000075 0.000001039 -0.000000582 35 1 0.000000229 0.000001148 0.000001022 36 1 -0.000000018 0.000000139 0.000000332 37 1 -0.000000229 -0.000001010 -0.000001444 38 1 -0.000000455 -0.000001884 -0.000001093 39 1 -0.000000590 -0.000002812 -0.000000699 40 1 -0.000000324 -0.000002334 0.000001073 41 1 -0.000000225 -0.000001467 0.000000756 42 1 0.000000169 0.000000876 0.000000452 43 1 0.000000073 0.000000830 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000093 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 34 DE= 4.55D-11 DEPred=-2.44D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.51D-04 DXMaxT set to 1.67D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00136 0.00268 0.00524 0.00850 Eigenvalues --- 0.01314 0.01526 0.01553 0.01704 0.01795 Eigenvalues --- 0.01821 0.01863 0.01934 0.02003 0.02075 Eigenvalues --- 0.02099 0.02146 0.02150 0.02178 0.02182 Eigenvalues --- 0.02200 0.02206 0.02225 0.02259 0.02391 Eigenvalues --- 0.02477 0.02516 0.02535 0.02596 0.02718 Eigenvalues --- 0.03078 0.03340 0.04446 0.04980 0.05802 Eigenvalues --- 0.05831 0.06109 0.06509 0.06705 0.07087 Eigenvalues --- 0.08148 0.08688 0.09212 0.10194 0.12510 Eigenvalues --- 0.13043 0.15132 0.15820 0.15977 0.15981 Eigenvalues --- 0.16001 0.16004 0.16033 0.16049 0.16078 Eigenvalues --- 0.16616 0.17107 0.17935 0.19919 0.21084 Eigenvalues --- 0.22004 0.22652 0.22813 0.23005 0.23811 Eigenvalues --- 0.23958 0.24132 0.24503 0.24733 0.25019 Eigenvalues --- 0.25262 0.25580 0.26115 0.27846 0.28318 Eigenvalues --- 0.29890 0.30427 0.30873 0.32100 0.32962 Eigenvalues --- 0.33307 0.34045 0.34386 0.34867 0.34990 Eigenvalues --- 0.35061 0.35266 0.35304 0.35415 0.35433 Eigenvalues --- 0.35466 0.35489 0.35640 0.35670 0.35942 Eigenvalues --- 0.36103 0.36574 0.39158 0.40302 0.42205 Eigenvalues --- 0.42537 0.44374 0.45750 0.46181 0.46559 Eigenvalues --- 0.46812 0.47950 0.48211 0.49420 0.50626 Eigenvalues --- 0.50863 0.51298 0.52070 0.52802 0.54086 Eigenvalues --- 0.55107 0.57207 0.58332 0.59349 0.63724 Eigenvalues --- 0.66932 0.75567 1.29968 Eigenvalue 1 is 1.71D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50633 0.50631 0.47804 0.47802 0.06356 D90 D92 D4 D99 D84 1 0.06033 0.06031 -0.05206 -0.04561 0.03642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.84966062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09730 0.90270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23903 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 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D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00035 0.00000 -0.00000 0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.491713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650134 5.299758 7.298199 2 9 0 -1.111859 7.917962 3.843851 3 9 0 3.887725 9.620669 3.884543 4 8 0 3.116515 5.624344 4.904075 5 1 0 3.257944 5.387614 3.965819 6 7 0 5.254420 7.459184 0.949590 7 7 0 4.348540 6.054712 2.457371 8 7 0 4.950737 7.089758 3.081512 9 7 0 2.054660 7.542654 8.479380 10 7 0 -0.392265 9.414673 15.445601 11 6 0 4.553897 6.322174 1.180309 12 6 0 5.482364 7.916312 2.169216 13 6 0 4.939910 7.174361 4.533962 14 6 0 3.540560 6.927002 5.063465 15 6 0 2.419492 8.004865 4.927854 16 6 0 1.063911 7.507763 4.596321 17 6 0 0.116928 8.357749 4.155678 18 6 0 0.344509 9.789192 4.256429 19 6 0 1.631887 10.178963 4.202548 20 6 0 2.657826 9.343921 4.365575 21 6 0 3.076356 7.577665 6.296832 22 6 0 2.297617 6.917405 7.365304 23 6 0 1.011819 5.521544 8.873394 24 6 0 1.324831 6.764698 9.351566 25 6 0 0.953553 7.318422 10.667574 26 6 0 0.290934 6.537938 11.624550 27 6 0 -0.058382 7.072183 12.854395 28 6 0 0.257145 8.405396 13.143697 29 6 0 0.921891 9.194861 12.199182 30 6 0 1.265552 8.649871 10.971075 31 6 0 -0.102616 8.964400 14.418756 32 1 0 4.185322 5.675215 0.397516 33 1 0 6.010398 8.819980 2.437108 34 1 0 0.835402 6.456925 4.724398 35 1 0 -0.487551 10.424784 4.554325 36 1 0 3.703300 8.372081 6.689464 37 1 0 0.449188 4.732138 9.349780 38 1 0 0.047464 5.502179 11.414790 39 1 0 -0.570709 6.464700 13.591746 40 1 0 1.163883 10.226226 12.429991 41 1 0 1.779827 9.251892 10.231635 42 1 0 5.326263 8.149333 4.819921 43 1 0 5.585677 6.392535 4.942703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139661 0.000000 3 F 5.943915 5.281733 0.000000 4 O 2.826209 4.925841 4.195810 0.000000 5 H 3.701017 5.051012 4.280419 0.977941 0.000000 6 N 7.613070 7.008333 3.892791 4.855433 4.168328 7 N 5.593296 5.933800 3.868491 2.772988 1.977330 8 N 5.646108 6.166211 2.860134 2.972128 2.558289 9 N 2.566985 5.626351 5.365706 4.194074 5.144349 10 N 9.353293 11.720007 12.329591 11.738906 12.701442 11 C 6.848778 6.460789 4.317029 4.052095 3.211225 12 C 6.916560 6.803542 2.896559 4.281333 3.817085 13 C 4.688045 6.136212 2.741033 2.421632 2.518781 14 C 3.348981 4.910649 2.960781 1.379180 1.911652 15 C 3.678050 3.695005 2.419716 2.480582 2.911789 16 C 3.538232 2.338472 3.597905 2.802706 3.115501 17 C 4.645156 1.341852 3.985898 4.126636 4.327093 18 C 5.577817 2.406809 3.566662 5.044742 5.286441 19 C 5.778411 3.573364 2.345554 4.841571 5.065286 20 C 5.096173 4.063999 1.349308 3.786242 4.021482 21 C 2.868049 4.865600 3.263636 2.399343 3.203579 22 C 1.743708 5.002626 4.685272 2.898318 3.849543 23 C 1.714023 5.962310 7.068401 4.493975 5.398825 24 C 2.543264 6.132080 6.679321 4.928561 5.885538 25 C 3.989100 7.154619 7.740750 6.384843 7.345186 26 C 4.700833 8.025683 9.074571 7.347336 8.293525 27 C 6.077157 9.111260 10.125452 8.682384 9.635485 28 C 6.764263 9.412699 10.019477 9.154322 10.116582 29 C 6.302523 8.693570 8.838026 8.413296 9.366992 30 C 4.986098 7.548847 7.618213 7.027685 7.980323 31 C 8.197809 10.674372 11.283756 10.585269 11.547755 32 H 7.361221 6.705764 5.273948 4.631848 3.698044 33 H 7.418495 7.315676 2.691080 4.967150 4.657693 34 H 2.937222 2.588787 4.475635 2.434943 2.754555 35 H 6.193903 2.679307 4.498694 6.012972 6.304614 36 H 3.745026 5.611550 3.075803 3.328962 4.064927 37 H 2.444064 6.549931 8.098770 5.260699 6.107847 38 H 4.422199 8.031137 9.402881 7.198847 8.112181 39 H 6.774805 9.870475 11.138562 9.475096 10.415238 40 H 7.130345 9.177629 8.989476 9.034904 9.971934 41 H 4.923538 7.137577 6.698119 6.582456 7.508523 42 H 5.270281 6.515801 2.260344 3.356432 3.554508 43 H 4.714978 6.956392 3.797841 2.586188 2.717077 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350376 0.000000 9 N 8.181880 6.613656 6.142423 0.000000 10 N 15.679391 14.228798 13.668343 7.617095 0.000000 11 C 1.355270 1.320832 2.088358 7.811031 15.411899 12 C 1.322275 2.198669 1.340933 7.190754 14.595162 13 C 3.609399 2.432193 1.454952 4.901697 12.349695 14 C 4.488262 2.864515 2.437873 3.775633 11.377363 15 C 4.915400 3.691559 3.263985 3.600011 10.978003 16 C 5.555301 4.180341 4.192468 4.007611 11.111419 17 C 6.122110 5.108303 5.111491 4.807659 11.350715 18 C 6.361710 5.763265 5.466691 5.079849 11.219655 19 C 5.576887 5.237871 4.670618 5.041841 11.449349 20 C 4.686522 4.161569 3.462298 4.531199 11.492390 21 C 5.775032 4.321956 3.753617 2.410105 9.955195 22 C 7.085026 5.388722 5.041788 1.300435 8.874853 23 C 9.194606 7.251436 7.177763 2.308170 7.766712 24 C 9.301461 7.561536 7.250272 1.377887 6.863530 25 C 10.628099 8.973869 8.577768 2.459860 5.388417 26 C 11.808457 10.036675 9.746886 3.743298 4.831438 27 C 13.042239 11.338180 10.981841 4.881295 3.509001 28 C 13.212278 11.681728 11.180710 5.072596 2.595985 29 C 12.179355 10.793764 10.187982 4.224912 3.509211 30 C 10.851680 9.419279 8.846454 2.838514 4.832667 31 C 14.573329 13.090218 12.553237 6.476989 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167335 33 H 2.153132 3.226282 2.128804 7.334063 14.510984 34 H 5.897577 4.200395 4.476107 4.094544 11.189265 35 H 7.399941 6.847081 6.547255 5.493229 10.938432 36 H 6.015439 4.867972 4.027130 2.570946 9.722684 37 H 10.054363 8.028664 8.069294 3.351736 7.732607 38 H 11.851694 9.951879 9.798266 4.099879 5.634573 39 H 13.955115 12.179549 11.888738 5.847293 3.488690 40 H 12.497544 11.269282 10.562753 4.858227 3.489144 41 H 10.071888 8.789734 8.115032 2.463214 5.650658 42 H 3.932038 3.305302 2.070214 4.946018 12.132920 43 H 4.146374 2.796696 2.086457 5.128249 12.457126 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481697 2.537079 0.000000 14 C 4.058518 3.622983 1.516489 0.000000 15 C 4.629387 4.122997 2.682796 1.561081 0.000000 16 C 5.025412 5.057714 3.890811 2.586368 1.481427 17 C 5.716912 5.738361 4.980427 3.819996 2.454095 18 C 6.261125 5.853349 5.294533 4.365569 2.817835 19 C 5.704988 4.907157 4.481125 3.867747 2.423446 20 C 4.782464 3.852282 3.153292 2.666040 1.471744 21 C 5.471581 4.789652 2.596767 1.469709 1.577362 22 C 6.610542 6.175739 3.881267 2.616001 2.671813 23 C 8.507108 8.406348 6.082136 4.783870 4.869879 24 C 8.797281 8.378391 6.037046 4.829453 4.722873 25 C 10.196234 9.648299 7.316624 6.184809 5.963604 26 C 11.282801 10.874475 8.502615 7.332072 7.178327 27 C 12.574575 12.065880 9.706852 8.583243 8.357022 28 C 12.881170 12.164757 9.877817 8.846277 8.505071 29 C 11.952379 11.092015 8.887210 7.932154 7.518717 30 C 10.587280 9.787355 7.557411 6.560777 6.186124 31 C 14.280090 13.503396 11.240127 10.244276 9.867064 32 H 1.080355 3.137476 4.463970 4.873784 5.391603 33 H 3.152773 1.080372 2.872421 4.072004 4.445540 34 H 5.138670 5.500274 4.171086 2.766554 2.224153 35 H 7.323359 6.900801 6.326373 5.359047 3.800846 36 H 5.939396 4.879081 2.758610 2.181424 2.210493 37 H 9.279930 9.329111 7.023043 5.722456 5.843481 38 H 11.212713 10.993034 8.606858 7.387230 7.346448 39 H 13.428540 13.008499 10.626100 9.478810 9.293893 40 H 12.381000 11.369629 9.269279 8.414225 7.924207 41 H 9.909854 8.971908 6.838547 5.934246 5.485831 42 H 4.145098 2.665502 1.087020 2.177646 2.912359 43 H 3.901939 3.166196 1.093314 2.117248 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452919 0.000000 19 C 2.759160 2.369413 1.346168 0.000000 20 C 2.442393 2.733634 2.358308 1.332825 0.000000 21 C 2.635633 3.735142 4.064122 3.638581 2.650392 22 C 3.088336 4.139045 4.661212 4.591730 3.875061 23 C 4.716051 5.576893 6.322538 6.625167 6.135172 24 C 4.820019 5.567235 6.005749 6.185781 5.769694 25 C 6.075208 6.647175 6.897711 7.102070 6.835377 26 C 7.136810 7.689347 8.053740 8.375043 8.134398 27 C 8.345362 8.794947 9.026044 9.346847 9.197752 28 C 8.632163 8.989239 8.994779 9.218438 9.148743 29 C 7.789093 8.126911 7.985857 8.088183 8.025028 30 C 6.479395 6.917681 6.872615 6.948761 6.786218 31 C 9.998140 10.283336 10.205542 10.433340 10.432186 32 H 5.543591 6.153991 6.824066 6.425110 5.615883 33 H 5.554444 6.156308 6.029229 4.912735 3.902978 34 H 1.082996 2.110161 3.400585 3.841911 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331259 36 H 3.477739 4.391166 4.382846 3.706794 2.727260 37 H 5.538714 6.343039 7.178229 7.586875 7.140652 38 H 7.179628 7.800886 8.349182 8.740660 8.441824 39 H 9.202046 9.648620 9.951785 10.334613 10.189975 40 H 8.292552 8.547021 8.226146 8.240878 8.248947 41 H 5.942330 6.362545 6.168623 6.101740 5.932116 42 H 4.316162 5.255647 5.274897 4.260160 2.958720 43 H 4.670126 5.864187 6.283160 5.524248 4.197150 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889553 2.424055 0.000000 24 C 3.613884 2.216951 1.368231 0.000000 25 C 4.865890 3.587801 2.539931 1.475241 0.000000 26 C 6.101163 4.723553 3.020197 2.507353 1.401436 27 C 7.285858 5.975350 4.404336 3.778576 2.422154 28 C 7.450680 6.306145 5.207842 4.267563 2.792432 29 C 6.488049 5.517772 4.956027 3.765231 2.422364 30 C 5.126127 4.131366 3.775059 2.486000 1.400789 31 C 8.831452 7.726739 6.621651 5.705498 4.230378 32 H 6.296908 7.325062 9.051809 9.462790 10.891215 33 H 5.004939 6.456907 8.791544 8.601654 9.775834 34 H 2.958122 3.053604 4.256787 4.663149 6.006454 35 H 4.883017 5.287766 6.704046 6.300356 7.007002 36 H 1.085502 2.132788 4.487670 3.915045 4.949410 37 H 4.931483 3.482847 1.080119 2.213155 2.946155 38 H 6.298835 4.844006 2.718280 2.735418 2.162884 39 H 8.231376 6.870286 5.065253 4.654267 3.406318 40 H 6.948961 6.155055 5.899706 4.635167 3.406710 41 H 4.468410 3.732799 4.043532 2.677251 2.147342 42 H 2.751391 4.143588 6.476909 6.201974 7.348881 43 H 3.087862 4.117745 6.093368 6.142588 7.422128 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428168 1.399018 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722542 32 H 11.914565 13.233835 13.614315 12.740377 11.365464 33 H 11.060248 12.182149 12.161531 11.015059 9.765812 34 H 6.922075 8.202088 8.661150 7.960915 6.634381 35 H 8.105658 8.961879 8.854931 7.870392 6.884647 36 H 6.274026 7.338008 7.316707 6.226571 4.934772 37 H 2.908700 4.244498 5.284270 5.315866 4.317832 38 H 1.084469 2.132740 3.385521 3.875022 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874886 40 H 3.874822 3.409111 2.155683 1.084226 2.150272 41 H 3.394490 3.874147 3.393408 2.147219 1.083366 42 H 8.617083 9.731774 9.749193 8.657085 7.387599 43 H 8.526578 9.742289 9.985046 9.069753 7.752439 31 32 33 34 35 31 C 0.000000 32 H 15.026654 0.000000 33 H 13.451754 4.168979 0.000000 34 H 10.057231 5.527652 6.131583 0.000000 35 H 9.979373 7.853229 7.020067 4.186052 0.000000 36 H 8.635843 6.862510 4.858585 3.969149 5.131826 37 H 6.626541 9.746339 9.768446 4.951586 7.502005 38 H 4.586209 11.769968 11.276664 6.803950 8.460748 39 H 2.674239 14.047450 13.163748 8.978145 9.867328 40 H 2.674212 13.214433 11.194817 8.584387 8.049396 41 H 4.599808 10.737267 8.879128 6.247675 6.224831 42 H 11.057789 5.194292 2.568191 4.800125 6.248892 43 H 11.347544 4.809809 3.514382 4.755724 7.300272 36 37 38 39 40 36 H 0.000000 37 H 5.560189 0.000000 38 H 6.627984 2.240226 0.000000 39 H 8.339470 4.694278 2.459212 0.000000 40 H 6.545238 6.339045 4.959198 4.302042 0.000000 41 H 4.125625 4.793375 4.296660 4.958206 2.482234 42 H 2.485723 7.482159 8.852426 10.703140 8.919196 43 H 3.242394 6.968699 8.564604 10.616602 9.503101 41 42 43 41 H 0.000000 42 H 6.563497 0.000000 43 H 7.115702 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278208 0.0637804 0.0619119 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4445555000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000043 -0.000034 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1227 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3310 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000000049 -0.000001125 2 9 0.000000167 0.000001412 -0.000000124 3 9 0.000000219 0.000001208 0.000001080 4 8 0.000000040 0.000000571 -0.000000287 5 1 0.000000112 0.000001327 -0.000001098 6 7 0.000000222 0.000002249 0.000000253 7 7 0.000000230 0.000001980 -0.000000319 8 7 0.000000440 0.000001245 0.000000029 9 7 -0.000000174 -0.000000585 0.000000319 10 7 -0.000000623 -0.000003616 0.000000681 11 6 0.000000838 0.000002899 -0.000000865 12 6 0.000000196 0.000002022 0.000000263 13 6 0.000000227 0.000000846 0.000000057 14 6 0.000000611 0.000001282 -0.000000168 15 6 -0.000000355 0.000000725 0.000000055 16 6 0.000000403 0.000000808 -0.000000171 17 6 0.000000357 0.000001474 0.000000226 18 6 0.000000040 0.000001173 0.000000690 19 6 0.000000405 0.000001028 0.000001272 20 6 0.000000473 0.000001157 0.000000741 21 6 -0.000000213 0.000000097 0.000000285 22 6 -0.000000019 -0.000000553 -0.000000531 23 6 -0.000000312 -0.000000827 -0.000000782 24 6 -0.000000039 -0.000000980 -0.000000602 25 6 -0.000000253 -0.000001635 -0.000000256 26 6 -0.000000455 -0.000001964 -0.000000300 27 6 -0.000000414 -0.000002835 -0.000000661 28 6 -0.000000466 -0.000002409 0.000000411 29 6 -0.000000371 -0.000002388 0.000000487 30 6 -0.000000282 -0.000001500 0.000000427 31 6 -0.000000508 -0.000003208 0.000000187 32 1 0.000000426 0.000002729 -0.000000596 33 1 0.000000431 0.000001737 0.000000770 34 1 0.000000076 0.000001070 -0.000000578 35 1 0.000000217 0.000001107 0.000000995 36 1 -0.000000017 0.000000127 0.000000342 37 1 -0.000000223 -0.000000989 -0.000001424 38 1 -0.000000436 -0.000001889 -0.000001076 39 1 -0.000000565 -0.000002811 -0.000000684 40 1 -0.000000347 -0.000002323 0.000001072 41 1 -0.000000255 -0.000001484 0.000000745 42 1 0.000000175 0.000000857 0.000000464 43 1 0.000000042 0.000000813 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000092 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 DE= -2.23D-11 DEPred=-2.49D-11 R= 8.94D-01 Trust test= 8.94D-01 RLast= 1.29D-04 DXMaxT set to 1.67D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00132 0.00232 0.00376 0.00832 Eigenvalues --- 0.01245 0.01515 0.01541 0.01688 0.01788 Eigenvalues --- 0.01811 0.01860 0.01928 0.02002 0.02074 Eigenvalues --- 0.02099 0.02146 0.02152 0.02176 0.02182 Eigenvalues --- 0.02196 0.02206 0.02216 0.02255 0.02368 Eigenvalues --- 0.02455 0.02516 0.02534 0.02579 0.02672 Eigenvalues --- 0.03042 0.03341 0.04412 0.04947 0.05791 Eigenvalues --- 0.05814 0.06059 0.06516 0.06705 0.07100 Eigenvalues --- 0.08084 0.08635 0.09143 0.09973 0.12607 Eigenvalues --- 0.13076 0.15089 0.15800 0.15952 0.15975 Eigenvalues --- 0.16000 0.16003 0.16006 0.16040 0.16070 Eigenvalues --- 0.16443 0.16985 0.17944 0.19822 0.21075 Eigenvalues --- 0.22019 0.22589 0.22816 0.22973 0.23824 Eigenvalues --- 0.23994 0.24089 0.24491 0.24715 0.25007 Eigenvalues --- 0.25150 0.25565 0.26094 0.27752 0.28275 Eigenvalues --- 0.29757 0.30333 0.30793 0.32084 0.32989 Eigenvalues --- 0.33260 0.33906 0.34369 0.34892 0.34989 Eigenvalues --- 0.35063 0.35265 0.35305 0.35413 0.35431 Eigenvalues --- 0.35457 0.35490 0.35628 0.35668 0.35945 Eigenvalues --- 0.36092 0.36706 0.39075 0.40311 0.42265 Eigenvalues --- 0.42546 0.44391 0.45748 0.45996 0.46454 Eigenvalues --- 0.46679 0.47857 0.48249 0.49179 0.50518 Eigenvalues --- 0.50802 0.51368 0.52038 0.52508 0.54021 Eigenvalues --- 0.55060 0.57079 0.58171 0.59011 0.63371 Eigenvalues --- 0.66448 0.69374 1.29842 Eigenvalue 1 is 2.84D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49396 0.48910 0.47400 0.46914 0.06169 D83 D90 D57 D78 D4 1 0.06051 0.05685 0.05526 -0.05464 -0.05011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.28334058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76487 0.23513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23903 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.979795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650121 5.299762 7.298197 2 9 0 -1.111853 7.917961 3.843827 3 9 0 3.887733 9.620669 3.884558 4 8 0 3.116512 5.624343 4.904079 5 1 0 3.257939 5.387613 3.965822 6 7 0 5.254420 7.459189 0.949595 7 7 0 4.348533 6.054716 2.457372 8 7 0 4.950736 7.089757 3.081515 9 7 0 2.054659 7.542654 8.479382 10 7 0 -0.392259 9.414670 15.445607 11 6 0 4.553892 6.322182 1.180310 12 6 0 5.482366 7.916311 2.169222 13 6 0 4.939909 7.174356 4.533966 14 6 0 3.540559 6.927000 5.063468 15 6 0 2.419491 8.004865 4.927853 16 6 0 1.063912 7.507763 4.596314 17 6 0 0.116933 8.357749 4.155660 18 6 0 0.344514 9.789192 4.256408 19 6 0 1.631893 10.178963 4.202536 20 6 0 2.657829 9.343920 4.365575 21 6 0 3.076352 7.577665 6.296833 22 6 0 2.297611 6.917406 7.365304 23 6 0 1.011810 5.521548 8.873394 24 6 0 1.324829 6.764699 9.351569 25 6 0 0.953555 7.318422 10.667578 26 6 0 0.290948 6.537933 11.624559 27 6 0 -0.058366 7.072178 12.854405 28 6 0 0.257150 8.405394 13.143702 29 6 0 0.921883 9.194864 12.199182 30 6 0 1.265542 8.649874 10.971074 31 6 0 -0.102610 8.964397 14.418762 32 1 0 4.185313 5.675227 0.397515 33 1 0 6.010406 8.819976 2.437117 34 1 0 0.835400 6.456926 4.724393 35 1 0 -0.487549 10.424784 4.554292 36 1 0 3.703294 8.372082 6.689465 37 1 0 0.449175 4.732144 9.349778 38 1 0 0.047488 5.502171 11.414802 39 1 0 -0.570683 6.464691 13.591760 40 1 0 1.163866 10.226231 12.429987 41 1 0 1.779808 9.251899 10.231630 42 1 0 5.326266 8.149327 4.819927 43 1 0 5.585673 6.392527 4.942705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139664 0.000000 3 F 5.943910 5.281736 0.000000 4 O 2.826209 4.925839 4.195810 0.000000 5 H 3.701016 5.051002 4.280421 0.977941 0.000000 6 N 7.613071 7.008315 3.892793 4.855435 4.168332 7 N 5.593297 5.933781 3.868490 2.772990 1.977333 8 N 5.646109 6.166200 2.860134 2.972130 2.558292 9 N 2.566985 5.626369 5.365698 4.194073 5.144347 10 N 9.353292 11.720037 12.329584 11.738905 12.701441 11 C 6.848779 6.460766 4.317029 4.052097 3.211229 12 C 6.916561 6.803531 2.896561 4.281334 3.817088 13 C 4.688047 6.136209 2.741031 2.421632 2.518782 14 C 3.348981 4.910648 2.960778 1.379180 1.911652 15 C 3.678049 3.695004 2.419715 2.480582 2.911787 16 C 3.538232 2.338472 3.597907 2.802705 3.115495 17 C 4.645157 1.341852 3.985900 4.126634 4.327084 18 C 5.577820 2.406809 3.566662 5.044742 5.286433 19 C 5.778412 3.573366 2.345553 4.841572 5.065283 20 C 5.096171 4.063998 1.349308 3.786242 4.021479 21 C 2.868049 4.865603 3.263629 2.399342 3.203578 22 C 1.743708 5.002635 4.685265 2.898317 3.849542 23 C 1.714023 5.962323 7.068395 4.493974 5.398824 24 C 2.543264 6.132100 6.679315 4.928560 5.885537 25 C 3.989100 7.154645 7.740743 6.384842 7.345185 26 C 4.700833 8.025717 9.074566 7.347334 8.293523 27 C 6.077156 9.111295 10.125446 8.682382 9.635483 28 C 6.764262 9.412727 10.019470 9.154321 10.116581 29 C 6.302523 8.693591 8.838017 8.413296 9.366991 30 C 4.986098 7.548865 7.618204 7.027685 7.980322 31 C 8.197808 10.674402 11.283749 10.585268 11.547754 32 H 7.361221 6.705735 5.273948 4.631850 3.698048 33 H 7.418497 7.315670 2.691084 4.967151 4.657696 34 H 2.937220 2.588787 4.475637 2.434944 2.754551 35 H 6.193909 2.679306 4.498694 6.012973 6.304607 36 H 3.745026 5.611552 3.075791 3.328962 4.064926 37 H 2.444064 6.549942 8.098765 5.260699 6.107846 38 H 4.422199 8.031176 9.402877 7.198844 8.112178 39 H 6.774804 9.870515 11.138557 9.475094 10.415235 40 H 7.130344 9.177645 8.989467 9.034905 9.971933 41 H 4.923538 7.137585 6.698109 6.582457 7.508523 42 H 5.270283 6.515802 2.260340 3.356432 3.554509 43 H 4.714981 6.956388 3.797838 2.586186 2.717076 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181879 6.613655 6.142422 0.000000 10 N 15.679390 14.228797 13.668343 7.617095 0.000000 11 C 1.355270 1.320832 2.088358 7.811029 15.411898 12 C 1.322275 2.198669 1.340933 7.190752 14.595160 13 C 3.609399 2.432193 1.454953 4.901696 12.349694 14 C 4.488262 2.864514 2.437873 3.775633 11.377363 15 C 4.915396 3.691553 3.263983 3.600015 10.978008 16 C 5.555292 4.180330 4.192463 4.007620 11.111431 17 C 6.122094 5.108286 5.111481 4.807675 11.350739 18 C 6.361690 5.763247 5.466681 5.079867 11.219683 19 C 5.576872 5.237857 4.670611 5.041852 11.449366 20 C 4.686514 4.161560 3.462294 4.531201 11.492396 21 C 5.775030 4.321954 3.753617 2.410104 9.955196 22 C 7.085025 5.388721 5.041788 1.300435 8.874854 23 C 9.194607 7.251437 7.177763 2.308170 7.766711 24 C 9.301460 7.561535 7.250271 1.377887 6.863530 25 C 10.628097 8.973869 8.577768 2.459860 5.388417 26 C 11.808456 10.036674 9.746883 3.743297 4.831438 27 C 13.042238 11.338178 10.981839 4.881295 3.509001 28 C 13.212277 11.681727 11.180709 5.072596 2.595985 29 C 12.179353 10.793763 10.187982 4.224912 3.509211 30 C 10.851678 9.419278 8.846455 2.838515 4.832667 31 C 14.573328 13.090217 12.553236 6.476989 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167333 33 H 2.153132 3.226282 2.128804 7.334062 14.510982 34 H 5.897573 4.200389 4.476105 4.094550 11.189273 35 H 7.399919 6.847063 6.547246 5.493254 10.938472 36 H 6.015436 4.867970 4.027129 2.570944 9.722684 37 H 10.054364 8.028665 8.069295 3.351736 7.732605 38 H 11.851693 9.951877 9.798263 4.099877 5.634573 39 H 13.955114 12.179548 11.888736 5.847293 3.488690 40 H 12.497542 11.269281 10.562755 4.858228 3.489143 41 H 10.071887 8.789734 8.115034 2.463216 5.650658 42 H 3.932038 3.305302 2.070214 4.946016 12.132918 43 H 4.146375 2.796697 2.086457 5.128249 12.457125 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537079 0.000000 14 C 4.058517 3.622983 1.516489 0.000000 15 C 4.629381 4.122995 2.682797 1.561082 0.000000 16 C 5.025400 5.057709 3.890810 2.586368 1.481426 17 C 5.716891 5.738351 4.980425 3.819996 2.454095 18 C 6.261102 5.853337 5.294532 4.365569 2.817835 19 C 5.704971 4.907149 4.481125 3.867748 2.423448 20 C 4.782455 3.852278 3.153292 2.666040 1.471744 21 C 5.471579 4.789651 2.596768 1.469708 1.577363 22 C 6.610541 6.175739 3.881268 2.616001 2.671814 23 C 8.507109 8.406348 6.082136 4.783870 4.869880 24 C 8.797280 8.378390 6.037046 4.829452 4.722876 25 C 10.196233 9.648298 7.316623 6.184808 5.963608 26 C 11.282800 10.874472 8.502611 7.332071 7.178333 27 C 12.574574 12.065878 9.706848 8.583242 8.357028 28 C 12.881169 12.164756 9.877816 8.846276 8.505076 29 C 11.952378 11.092015 8.887211 7.932155 7.518720 30 C 10.587278 9.787355 7.557413 6.560778 6.186126 31 C 14.280088 13.503395 11.240126 10.244276 9.867069 32 H 1.080355 3.137476 4.463970 4.873782 5.391595 33 H 3.152772 1.080372 2.872421 4.072005 4.445542 34 H 5.138664 5.500273 4.171087 2.766555 2.224153 35 H 7.323335 6.900789 6.326374 5.359049 3.800848 36 H 5.939394 4.879080 2.758612 2.181424 2.210492 37 H 9.279932 9.329112 7.023044 5.722457 5.843481 38 H 11.212713 10.993031 8.606852 7.387228 7.346455 39 H 13.428540 13.008497 10.626095 9.478809 9.293900 40 H 12.380998 11.369629 9.269282 8.414226 7.924209 41 H 9.909852 8.971909 6.838552 5.934248 5.485831 42 H 4.145098 2.665502 1.087020 2.177646 2.912363 43 H 3.901941 3.166196 1.093314 2.117248 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733633 2.358307 1.332826 0.000000 21 C 2.635634 3.735145 4.064127 3.638584 2.650391 22 C 3.088340 4.139053 4.661221 4.591736 3.875061 23 C 4.716056 5.576904 6.322550 6.625174 6.135173 24 C 4.820028 5.567251 6.005767 6.185792 5.769697 25 C 6.075219 6.647196 6.897734 7.102084 6.835381 26 C 7.136826 7.689374 8.053770 8.375062 8.134405 27 C 8.345377 8.794975 9.026075 9.346867 9.197758 28 C 8.632175 8.989261 8.994805 9.218454 9.148748 29 C 7.789100 8.126927 7.985878 8.088195 8.025031 30 C 6.479401 6.917695 6.872633 6.948772 6.786220 31 C 9.998152 10.283359 10.205569 10.433356 10.432192 32 H 5.543576 6.153965 6.824038 6.425090 5.615872 33 H 5.554443 6.156303 6.029224 4.912732 3.902979 34 H 1.082996 2.110161 3.400585 3.841913 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477739 4.391168 4.382850 3.706796 2.727256 37 H 5.538717 6.343048 7.178238 7.586881 7.140652 38 H 7.179645 7.800916 8.349215 8.740681 8.441832 39 H 9.202063 9.648651 9.951819 10.334635 10.189982 40 H 8.292557 8.547034 8.226162 8.240888 8.248948 41 H 5.942332 6.362552 6.168633 6.101745 5.932115 42 H 4.316163 5.255648 5.274900 4.260163 2.958723 43 H 4.670125 5.864184 6.283159 5.524249 4.197150 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613883 2.216951 1.368231 0.000000 25 C 4.865890 3.587801 2.539930 1.475240 0.000000 26 C 6.101162 4.723553 3.020197 2.507353 1.401436 27 C 7.285857 5.975350 4.404336 3.778576 2.422154 28 C 7.450681 6.306145 5.207841 4.267563 2.792432 29 C 6.488050 5.517773 4.956026 3.765231 2.422364 30 C 5.126128 4.131366 3.775058 2.486000 1.400789 31 C 8.831452 7.726739 6.621650 5.705498 4.230378 32 H 6.296905 7.325060 9.051810 9.462789 10.891214 33 H 5.004940 6.456907 8.791545 8.601653 9.775833 34 H 2.958122 3.053607 4.256790 4.663155 6.006462 35 H 4.883025 5.287779 6.704062 6.300381 7.007035 36 H 1.085502 2.132788 4.487670 3.915044 4.949409 37 H 4.931483 3.482847 1.080119 2.213154 2.946154 38 H 6.298833 4.844004 2.718280 2.735418 2.162884 39 H 8.231375 6.870285 5.065252 4.654267 3.406318 40 H 6.948963 6.155056 5.899705 4.635167 3.406710 41 H 4.468412 3.732800 4.043531 2.677251 2.147342 42 H 2.751393 4.143588 6.476909 6.201973 7.348879 43 H 3.087865 4.117747 6.093369 6.142587 7.422127 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428168 1.399018 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722542 32 H 11.914565 13.233834 13.614314 12.740375 11.365462 33 H 11.060245 12.182146 12.161530 11.015059 9.765813 34 H 6.922086 8.202100 8.661158 7.960920 6.634385 35 H 8.105699 8.961922 8.854969 7.870422 6.884673 36 H 6.274023 7.338005 7.316707 6.226572 4.934773 37 H 2.908700 4.244497 5.284268 5.315865 4.317830 38 H 1.084469 2.132740 3.385521 3.875022 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874886 40 H 3.874822 3.409111 2.155683 1.084226 2.150272 41 H 3.394490 3.874147 3.393408 2.147219 1.083366 42 H 8.617078 9.731770 9.749191 8.657086 7.387600 43 H 8.526572 9.742284 9.985046 9.069756 7.752443 31 32 33 34 35 31 C 0.000000 32 H 15.026652 0.000000 33 H 13.451753 4.168979 0.000000 34 H 10.057239 5.527643 6.131584 0.000000 35 H 9.979412 7.853199 7.020062 4.186052 0.000000 36 H 8.635843 6.862507 4.858584 3.969149 5.131834 37 H 6.626539 9.746340 9.768447 4.951589 7.502019 38 H 4.586209 11.769968 11.276660 6.803965 8.460792 39 H 2.674239 14.047450 13.163745 8.978158 9.867375 40 H 2.674212 13.214430 11.194819 8.584389 8.049421 41 H 4.599808 10.737264 8.879130 6.247674 6.224848 42 H 11.057788 5.194292 2.568191 4.800127 6.248897 43 H 11.347543 4.809811 3.514382 4.755723 7.300274 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627980 2.240227 0.000000 39 H 8.339467 4.694277 2.459212 0.000000 40 H 6.545240 6.339043 4.959198 4.302042 0.000000 41 H 4.125628 4.793373 4.296660 4.958206 2.482234 42 H 2.485725 7.482159 8.852418 10.703133 8.919200 43 H 3.242400 6.968700 8.564594 10.616595 9.503107 41 42 43 41 H 0.000000 42 H 6.563502 0.000000 43 H 7.115710 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278208 0.0637804 0.0619119 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4444284281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000011 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3209 3086. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000032 -0.000001075 2 9 0.000000268 0.000001433 -0.000000076 3 9 0.000000264 0.000001200 0.000000992 4 8 0.000000036 0.000000639 -0.000000500 5 1 0.000000108 0.000001315 -0.000000998 6 7 0.000000296 0.000002339 0.000000235 7 7 0.000000277 0.000001938 -0.000000421 8 7 0.000000362 0.000001305 -0.000000013 9 7 -0.000000134 -0.000000594 0.000000162 10 7 -0.000000609 -0.000003643 0.000000596 11 6 0.000000629 0.000002637 -0.000000626 12 6 0.000000295 0.000002112 0.000000377 13 6 0.000000196 0.000000889 0.000000054 14 6 0.000000457 0.000001270 -0.000000171 15 6 -0.000000128 0.000000525 0.000000207 16 6 0.000000276 0.000000938 -0.000000211 17 6 0.000000249 0.000001376 0.000000133 18 6 0.000000187 0.000001328 0.000000769 19 6 0.000000107 0.000000936 0.000001209 20 6 0.000000534 0.000001275 0.000000791 21 6 -0.000000133 0.000000203 0.000000157 22 6 0.000000018 -0.000000415 -0.000000435 23 6 -0.000000284 -0.000000892 -0.000000864 24 6 -0.000000128 -0.000000974 -0.000000555 25 6 -0.000000316 -0.000001632 -0.000000235 26 6 -0.000000469 -0.000001974 -0.000000435 27 6 -0.000000484 -0.000002790 -0.000000606 28 6 -0.000000454 -0.000002515 0.000000288 29 6 -0.000000302 -0.000002292 0.000000491 30 6 -0.000000238 -0.000001598 0.000000430 31 6 -0.000000556 -0.000003133 0.000000433 32 1 0.000000446 0.000002725 -0.000000630 33 1 0.000000429 0.000001799 0.000000793 34 1 0.000000105 0.000000989 -0.000000587 35 1 0.000000272 0.000001054 0.000001028 36 1 0.000000004 0.000000083 0.000000387 37 1 -0.000000230 -0.000001008 -0.000001400 38 1 -0.000000429 -0.000001869 -0.000001067 39 1 -0.000000580 -0.000002804 -0.000000679 40 1 -0.000000331 -0.000002334 0.000001090 41 1 -0.000000208 -0.000001456 0.000000731 42 1 0.000000180 0.000000841 0.000000470 43 1 0.000000059 0.000000805 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000064 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 36 DE= -4.37D-11 DEPred=-6.98D-12 R= 6.25D+00 Trust test= 6.25D+00 RLast= 4.76D-05 DXMaxT set to 1.67D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00044 0.00286 0.00580 0.00877 Eigenvalues --- 0.01373 0.01521 0.01575 0.01724 0.01795 Eigenvalues --- 0.01820 0.01867 0.01942 0.02005 0.02076 Eigenvalues --- 0.02100 0.02146 0.02152 0.02181 0.02188 Eigenvalues --- 0.02205 0.02206 0.02241 0.02267 0.02398 Eigenvalues --- 0.02483 0.02518 0.02538 0.02609 0.02933 Eigenvalues --- 0.03187 0.03333 0.04611 0.05060 0.05815 Eigenvalues --- 0.05849 0.06202 0.06556 0.06755 0.07141 Eigenvalues --- 0.08298 0.08709 0.09263 0.10252 0.12503 Eigenvalues --- 0.13011 0.15234 0.15831 0.15967 0.15994 Eigenvalues --- 0.16001 0.16004 0.16048 0.16075 0.16096 Eigenvalues --- 0.16659 0.17343 0.17884 0.19957 0.21149 Eigenvalues --- 0.22015 0.22692 0.22812 0.23012 0.23825 Eigenvalues --- 0.24016 0.24220 0.24514 0.24790 0.25055 Eigenvalues --- 0.25331 0.25728 0.26112 0.27889 0.28527 Eigenvalues --- 0.30086 0.30261 0.31034 0.32048 0.33018 Eigenvalues --- 0.33377 0.34296 0.34513 0.34929 0.35007 Eigenvalues --- 0.35048 0.35258 0.35313 0.35423 0.35436 Eigenvalues --- 0.35463 0.35520 0.35654 0.35719 0.35944 Eigenvalues --- 0.36175 0.36656 0.39812 0.40777 0.42292 Eigenvalues --- 0.42558 0.44511 0.45751 0.46290 0.46611 Eigenvalues --- 0.46831 0.47910 0.48392 0.50393 0.50735 Eigenvalues --- 0.50977 0.51665 0.52110 0.53583 0.54516 Eigenvalues --- 0.55201 0.57818 0.58256 0.59692 0.64032 Eigenvalues --- 0.67391 0.91344 1.30525 Eigenvalue 1 is 2.18D-06 Eigenvector: D88 D87 D86 D85 D83 1 0.50607 0.50455 0.47489 0.47338 0.06420 D90 D92 D4 D24 D99 1 0.06113 0.05962 -0.05274 -0.04465 -0.04441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.25387801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16437 0.83563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 0.00001 0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 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0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.287526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650131 5.299757 7.298204 2 9 0 -1.111847 7.917945 3.843814 3 9 0 3.887738 9.620669 3.884577 4 8 0 3.116515 5.624341 4.904082 5 1 0 3.257936 5.387614 3.965823 6 7 0 5.254411 7.459203 0.949595 7 7 0 4.348523 6.054727 2.457368 8 7 0 4.950732 7.089763 3.081514 9 7 0 2.054660 7.542653 8.479385 10 7 0 -0.392260 9.414674 15.445607 11 6 0 4.553879 6.322198 1.180307 12 6 0 5.482363 7.916319 2.169224 13 6 0 4.939910 7.174356 4.533966 14 6 0 3.540561 6.926998 5.063471 15 6 0 2.419491 8.004863 4.927857 16 6 0 1.063914 7.507757 4.596316 17 6 0 0.116937 8.357738 4.155650 18 6 0 0.344513 9.789181 4.256389 19 6 0 1.631892 10.178958 4.202525 20 6 0 2.657828 9.343917 4.365578 21 6 0 3.076354 7.577662 6.296836 22 6 0 2.297615 6.917403 7.365308 23 6 0 1.011817 5.521544 8.873400 24 6 0 1.324832 6.764698 9.351572 25 6 0 0.953556 7.318422 10.667580 26 6 0 0.290934 6.537939 11.624556 27 6 0 -0.058381 7.072185 12.854400 28 6 0 0.257149 8.405397 13.143703 29 6 0 0.921898 9.194861 12.199188 30 6 0 1.265557 8.649870 10.971081 31 6 0 -0.102611 8.964401 14.418762 32 1 0 4.185295 5.675248 0.397511 33 1 0 6.010407 8.819980 2.437121 34 1 0 0.835403 6.456920 4.724403 35 1 0 -0.487554 10.424774 4.554260 36 1 0 3.703296 8.372081 6.689466 37 1 0 0.449186 4.732139 9.349786 38 1 0 0.047460 5.502181 11.414794 39 1 0 -0.570711 6.464703 13.591751 40 1 0 1.163893 10.226225 12.429998 41 1 0 1.779835 9.251890 10.231642 42 1 0 5.326269 8.149324 4.819930 43 1 0 5.585675 6.392524 4.942700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139673 0.000000 3 F 5.943906 5.281740 0.000000 4 O 2.826210 4.925833 4.195809 0.000000 5 H 3.701016 5.050986 4.280421 0.977941 0.000000 6 N 7.613073 7.008294 3.892795 4.855439 4.168337 7 N 5.593299 5.933755 3.868486 2.772991 1.977336 8 N 5.646110 6.166185 2.860131 2.972131 2.558295 9 N 2.566985 5.626378 5.365686 4.194073 5.144347 10 N 9.353293 11.720052 12.329567 11.738905 12.701440 11 C 6.848781 6.460737 4.317028 4.052100 3.211233 12 C 6.916563 6.803518 2.896562 4.281337 3.817092 13 C 4.688047 6.136204 2.741025 2.421631 2.518783 14 C 3.348981 4.910646 2.960774 1.379180 1.911651 15 C 3.678051 3.695003 2.419713 2.480583 2.911785 16 C 3.538236 2.338472 3.597909 2.802703 3.115486 17 C 4.645167 1.341853 3.985903 4.126631 4.327071 18 C 5.577831 2.406808 3.566663 5.044739 5.286421 19 C 5.778423 3.573368 2.345553 4.841573 5.065276 20 C 5.096173 4.063998 1.349308 3.786241 4.021475 21 C 2.868049 4.865607 3.263619 2.399342 3.203577 22 C 1.743708 5.002643 4.685256 2.898317 3.849541 23 C 1.714023 5.962334 7.068387 4.493975 5.398824 24 C 2.543264 6.132111 6.679303 4.928561 5.885536 25 C 3.989100 7.154656 7.740730 6.384843 7.345184 26 C 4.700833 8.025718 9.074552 7.347336 8.293523 27 C 6.077156 9.111299 10.125431 8.682384 9.635483 28 C 6.764262 9.412741 10.019454 9.154321 10.116580 29 C 6.302523 8.693614 8.838002 8.413295 9.366990 30 C 4.986098 7.548888 7.618190 7.027685 7.980321 31 C 8.197808 10.674416 11.283732 10.585269 11.547753 32 H 7.361224 6.705699 5.273947 4.631853 3.698051 33 H 7.418498 7.315665 2.691088 4.967154 4.657700 34 H 2.937220 2.588786 4.475641 2.434943 2.754546 35 H 6.193926 2.679303 4.498693 6.012973 6.304596 36 H 3.745026 5.611557 3.075775 3.328961 4.064925 37 H 2.444064 6.549955 8.098758 5.260699 6.107846 38 H 4.422199 8.031168 9.402864 7.198847 8.112179 39 H 6.774804 9.870513 11.138542 9.475096 10.415236 40 H 7.130345 9.177674 8.989452 9.034904 9.971931 41 H 4.923539 7.137617 6.698095 6.582456 7.508521 42 H 5.270282 6.515802 2.260334 3.356431 3.554510 43 H 4.714981 6.956382 3.797832 2.586183 2.717075 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181877 6.613654 6.142422 0.000000 10 N 15.679386 14.228796 13.668342 7.617095 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411895 12 C 1.322275 2.198669 1.340933 7.190751 14.595157 13 C 3.609399 2.432193 1.454953 4.901698 12.349696 14 C 4.488262 2.864512 2.437873 3.775633 11.377362 15 C 4.915393 3.691545 3.263981 3.600013 10.978005 16 C 5.555285 4.180316 4.192456 4.007620 11.111432 17 C 6.122074 5.108262 5.111468 4.807683 11.350750 18 C 6.361664 5.763220 5.466665 5.079881 11.219702 19 C 5.576850 5.237837 4.670598 5.041862 11.449377 20 C 4.686504 4.161547 3.462287 4.531200 11.492393 21 C 5.775028 4.321951 3.753616 2.410104 9.955195 22 C 7.085024 5.388720 5.041788 1.300435 8.874853 23 C 9.194608 7.251438 7.177764 2.308170 7.766711 24 C 9.301459 7.561535 7.250272 1.377887 6.863530 25 C 10.628096 8.973868 8.577768 2.459860 5.388417 26 C 11.808456 10.036675 9.746886 3.743298 4.831438 27 C 13.042237 11.338179 10.981841 4.881295 3.509001 28 C 13.212273 11.681726 11.180708 5.072596 2.595985 29 C 12.179348 10.793760 10.187979 4.224912 3.509211 30 C 10.851674 9.419275 8.846452 2.838514 4.832667 31 C 14.573324 13.090215 12.553235 6.476989 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167329 33 H 2.153132 3.226281 2.128804 7.334061 14.510980 34 H 5.897574 4.200383 4.476104 4.094544 11.189267 35 H 7.399890 6.847036 6.547230 5.493276 10.938502 36 H 6.015432 4.867966 4.027127 2.570945 9.722684 37 H 10.054366 8.028667 8.069296 3.351736 7.732607 38 H 11.851695 9.951881 9.798267 4.099878 5.634573 39 H 13.955113 12.179549 11.888739 5.847293 3.488690 40 H 12.497536 11.269277 10.562750 4.858227 3.489144 41 H 10.071881 8.789729 8.115029 2.463214 5.650658 42 H 3.932038 3.305302 2.070214 4.946017 12.132918 43 H 4.146375 2.796699 2.086458 5.128255 12.457133 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537079 0.000000 14 C 4.058517 3.622984 1.516489 0.000000 15 C 4.629374 4.122994 2.682798 1.561084 0.000000 16 C 5.025387 5.057705 3.890808 2.586367 1.481425 17 C 5.716865 5.738339 4.980420 3.819995 2.454094 18 C 6.261071 5.853321 5.294528 4.365569 2.817834 19 C 5.704946 4.907135 4.481124 3.867750 2.423450 20 C 4.782441 3.852272 3.153291 2.666039 1.471743 21 C 5.471576 4.789650 2.596769 1.469708 1.577363 22 C 6.610540 6.175738 3.881269 2.616001 2.671814 23 C 8.507111 8.406349 6.082137 4.783870 4.869880 24 C 8.797279 8.378390 6.037047 4.829452 4.722874 25 C 10.196232 9.648297 7.316625 6.184808 5.963606 26 C 11.282800 10.874473 8.502616 7.332072 7.178328 27 C 12.574573 12.065878 9.706853 8.583242 8.357023 28 C 12.881166 12.164754 9.877817 8.846276 8.505073 29 C 11.952373 11.092010 8.887210 7.932154 7.518719 30 C 10.587274 9.787351 7.557411 6.560776 6.186126 31 C 14.280085 13.503392 11.240128 10.244276 9.867066 32 H 1.080355 3.137475 4.463970 4.873782 5.391587 33 H 3.152772 1.080372 2.872421 4.072006 4.445544 34 H 5.138660 5.500275 4.171086 2.766555 2.224152 35 H 7.323301 6.900771 6.326373 5.359052 3.800849 36 H 5.939389 4.879076 2.758613 2.181423 2.210491 37 H 9.279934 9.329113 7.023044 5.722456 5.843482 38 H 11.212715 10.993034 8.606860 7.387230 7.346448 39 H 13.428539 13.008498 10.626101 9.478810 9.293894 40 H 12.380992 11.369623 9.269279 8.414224 7.924209 41 H 9.909847 8.971903 6.838548 5.934245 5.485834 42 H 4.145097 2.665501 1.087020 2.177646 2.912366 43 H 3.901942 3.166195 1.093314 2.117247 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452917 0.000000 19 C 2.759164 2.369416 1.346169 0.000000 20 C 2.442393 2.733633 2.358306 1.332826 0.000000 21 C 2.635634 3.735150 4.064135 3.638592 2.650391 22 C 3.088341 4.139061 4.661233 4.591745 3.875062 23 C 4.716059 5.576914 6.322564 6.625185 6.135173 24 C 4.820029 5.567261 6.005782 6.185802 5.769696 25 C 6.075219 6.647206 6.897750 7.102095 6.835379 26 C 7.136820 7.689375 8.053777 8.375066 8.134400 27 C 8.345372 8.794978 9.026084 9.346872 9.197753 28 C 8.632175 8.989272 8.994823 9.218465 9.148746 29 C 7.789105 8.126946 7.985904 8.088212 8.025031 30 C 6.479407 6.917714 6.872660 6.948789 6.786221 31 C 9.998152 10.283370 10.205587 10.433367 10.432189 32 H 5.543561 6.153934 6.824001 6.425061 5.615856 33 H 5.554443 6.156298 6.029215 4.912725 3.902978 34 H 1.082996 2.110161 3.400584 3.841916 3.432891 35 H 3.304211 2.190191 1.088596 2.162451 3.331258 36 H 3.477739 4.391173 4.382859 3.706804 2.727256 37 H 5.538721 6.343060 7.178254 7.586892 7.140653 38 H 7.179635 7.800911 8.349214 8.740681 8.441825 39 H 9.202055 9.648650 9.951823 10.334637 10.189976 40 H 8.292565 8.547057 8.226195 8.240908 8.248950 41 H 5.942343 6.362579 6.168669 6.101770 5.932120 42 H 4.316165 5.255649 5.274902 4.260167 2.958726 43 H 4.670122 5.864180 6.283158 5.524250 4.197150 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613883 2.216950 1.368231 0.000000 25 C 4.865890 3.587800 2.539930 1.475240 0.000000 26 C 6.101163 4.723553 3.020197 2.507353 1.401436 27 C 7.285858 5.975350 4.404336 3.778576 2.422154 28 C 7.450680 6.306145 5.207841 4.267563 2.792432 29 C 6.488049 5.517772 4.956027 3.765231 2.422364 30 C 5.126127 4.131366 3.775059 2.486000 1.400789 31 C 8.831452 7.726739 6.621650 5.705498 4.230378 32 H 6.296902 7.325059 9.051812 9.462788 10.891212 33 H 5.004940 6.456908 8.791546 8.601653 9.775832 34 H 2.958119 3.053602 4.256786 4.663149 6.006455 35 H 4.883037 5.287798 6.704085 6.300405 7.007061 36 H 1.085502 2.132789 4.487670 3.915045 4.949410 37 H 4.931482 3.482847 1.080119 2.213155 2.946155 38 H 6.298834 4.844005 2.718279 2.735418 2.162884 39 H 8.231376 6.870285 5.065252 4.654267 3.406318 40 H 6.948961 6.155055 5.899706 4.635167 3.406710 41 H 4.468411 3.732799 4.043532 2.677252 2.147342 42 H 2.751394 4.143589 6.476908 6.201973 7.348880 43 H 3.087868 4.117750 6.093372 6.142593 7.422134 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428168 1.399018 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722542 32 H 11.914564 13.233833 13.614310 12.740370 11.365458 33 H 11.060246 12.182147 12.161527 11.015055 9.765809 34 H 6.922075 8.202089 8.661151 7.960918 6.634384 35 H 8.105714 8.961940 8.854998 7.870462 6.884713 36 H 6.274026 7.338008 7.316707 6.226571 4.934771 37 H 2.908700 4.244498 5.284270 5.315866 4.317832 38 H 1.084469 2.132740 3.385521 3.875022 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874886 40 H 3.874822 3.409111 2.155684 1.084226 2.150272 41 H 3.394490 3.874147 3.393408 2.147219 1.083365 42 H 8.617082 9.731773 9.749192 8.657083 7.387597 43 H 8.526583 9.742295 9.985053 9.069759 7.752445 31 32 33 34 35 31 C 0.000000 32 H 15.026648 0.000000 33 H 13.451750 4.168979 0.000000 34 H 10.057232 5.527639 6.131589 0.000000 35 H 9.979442 7.853157 7.020053 4.186051 0.000000 36 H 8.635843 6.862502 4.858582 3.969146 5.131849 37 H 6.626541 9.746343 9.768448 4.951586 7.502043 38 H 4.586209 11.769969 11.276664 6.803948 8.460797 39 H 2.674239 14.047449 13.163746 8.978144 9.867386 40 H 2.674212 13.214424 11.194812 8.584390 8.049468 41 H 4.599807 10.737259 8.879124 6.247678 6.224899 42 H 11.057787 5.194291 2.568191 4.800129 6.248903 43 H 11.347550 4.809812 3.514380 4.755721 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627985 2.240225 0.000000 39 H 8.339470 4.694277 2.459212 0.000000 40 H 6.545236 6.339045 4.959198 4.302042 0.000000 41 H 4.125624 4.793375 4.296660 4.958206 2.482233 42 H 2.485725 7.482158 8.852425 10.703138 8.919194 43 H 3.242405 6.968702 8.564609 10.616609 9.503107 41 42 43 41 H 0.000000 42 H 6.563495 0.000000 43 H 7.115707 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278210 0.0637803 0.0619119 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4446076723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000021 -0.000012 0.000008 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1854 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2023 754. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000021 -0.000001126 2 9 0.000000308 0.000001502 -0.000000089 3 9 0.000000260 0.000001285 0.000000918 4 8 0.000000009 0.000000647 -0.000000559 5 1 0.000000146 0.000001270 -0.000001002 6 7 0.000000276 0.000002345 0.000000478 7 7 0.000000232 0.000001799 -0.000000440 8 7 0.000000410 0.000001431 0.000000175 9 7 -0.000000063 -0.000000645 0.000000111 10 7 -0.000000600 -0.000003602 0.000000628 11 6 0.000000649 0.000002629 -0.000000714 12 6 0.000000342 0.000002131 0.000000134 13 6 0.000000246 0.000000878 0.000000027 14 6 0.000000240 0.000001337 -0.000000198 15 6 -0.000000001 0.000000360 0.000000157 16 6 0.000000216 0.000001013 -0.000000219 17 6 0.000000235 0.000001038 0.000000189 18 6 0.000000253 0.000001638 0.000000723 19 6 0.000000136 0.000000702 0.000001315 20 6 0.000000462 0.000001391 0.000000787 21 6 -0.000000142 0.000000337 0.000000181 22 6 0.000000090 -0.000000421 -0.000000407 23 6 -0.000000248 -0.000000927 -0.000000911 24 6 -0.000000154 -0.000000969 -0.000000529 25 6 -0.000000313 -0.000001653 -0.000000256 26 6 -0.000000459 -0.000001974 -0.000000344 27 6 -0.000000381 -0.000002660 -0.000000557 28 6 -0.000000474 -0.000002394 0.000000428 29 6 -0.000000419 -0.000002420 0.000000546 30 6 -0.000000286 -0.000001485 0.000000471 31 6 -0.000000520 -0.000003324 0.000000157 32 1 0.000000439 0.000002708 -0.000000619 33 1 0.000000410 0.000001791 0.000000809 34 1 0.000000119 0.000001001 -0.000000617 35 1 0.000000237 0.000001047 0.000001051 36 1 -0.000000018 0.000000078 0.000000440 37 1 -0.000000240 -0.000000991 -0.000001380 38 1 -0.000000390 -0.000001905 -0.000001061 39 1 -0.000000524 -0.000002816 -0.000000676 40 1 -0.000000378 -0.000002333 0.000001060 41 1 -0.000000255 -0.000001459 0.000000687 42 1 0.000000191 0.000000826 0.000000485 43 1 0.000000057 0.000000775 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003602 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000074 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 37 DE= 2.09D-11 DEPred=-4.29D-12 R=-4.88D+00 Trust test=-4.88D+00 RLast= 6.26D-05 DXMaxT set to 8.33D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00111 0.00164 0.00317 0.00812 Eigenvalues --- 0.01168 0.01506 0.01548 0.01672 0.01762 Eigenvalues --- 0.01807 0.01859 0.01931 0.02001 0.02075 Eigenvalues --- 0.02099 0.02146 0.02154 0.02180 0.02188 Eigenvalues --- 0.02195 0.02206 0.02219 0.02256 0.02347 Eigenvalues --- 0.02451 0.02517 0.02533 0.02586 0.02695 Eigenvalues --- 0.03040 0.03364 0.04443 0.04948 0.05789 Eigenvalues --- 0.05819 0.06083 0.06553 0.06729 0.07135 Eigenvalues --- 0.07923 0.08537 0.09043 0.09774 0.12517 Eigenvalues --- 0.13057 0.15051 0.15808 0.15892 0.15970 Eigenvalues --- 0.16001 0.16004 0.16026 0.16045 0.16074 Eigenvalues --- 0.16399 0.17003 0.17930 0.19649 0.21152 Eigenvalues --- 0.22015 0.22568 0.22797 0.22950 0.23830 Eigenvalues --- 0.23922 0.24100 0.24477 0.24702 0.25006 Eigenvalues --- 0.25103 0.25651 0.26050 0.27629 0.28340 Eigenvalues --- 0.29347 0.30171 0.30623 0.32039 0.32990 Eigenvalues --- 0.33226 0.33694 0.34423 0.34948 0.34989 Eigenvalues --- 0.35055 0.35239 0.35308 0.35419 0.35434 Eigenvalues --- 0.35460 0.35468 0.35607 0.35675 0.35944 Eigenvalues --- 0.36103 0.36760 0.39668 0.40536 0.42370 Eigenvalues --- 0.42602 0.44538 0.45741 0.45876 0.46479 Eigenvalues --- 0.46641 0.47735 0.48300 0.48820 0.50532 Eigenvalues --- 0.50973 0.51587 0.52042 0.52659 0.53897 Eigenvalues --- 0.55000 0.57070 0.57939 0.58939 0.63373 Eigenvalues --- 0.66748 0.67971 1.29932 Eigenvalue 1 is 7.93D-06 Eigenvector: D87 D85 D88 D86 D25 1 0.43696 0.43055 0.42577 0.41937 0.13987 D24 D23 D78 D57 D77 1 0.13747 0.12630 -0.11283 0.10961 -0.10624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.40412095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38704 0.61296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00001 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00001 2.78120 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00001 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00001 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 0.00000 -0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27350 0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 0.00000 0.00000 0.00000 1.97950 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0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.669718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650109 5.299776 7.298186 2 9 0 -1.111874 7.917948 3.843836 3 9 0 3.887698 9.620668 3.884501 4 8 0 3.116518 5.624352 4.904082 5 1 0 3.257952 5.387616 3.965828 6 7 0 5.254455 7.459164 0.949601 7 7 0 4.348564 6.054703 2.457386 8 7 0 4.950748 7.089759 3.081522 9 7 0 2.054650 7.542663 8.479378 10 7 0 -0.392225 9.414652 15.445624 11 6 0 4.553935 6.322152 1.180323 12 6 0 5.482382 7.916306 2.169225 13 6 0 4.939905 7.174380 4.533971 14 6 0 3.540553 6.927015 5.063463 15 6 0 2.419479 8.004866 4.927839 16 6 0 1.063900 7.507757 4.596301 17 6 0 0.116912 8.357740 4.155665 18 6 0 0.344485 9.789185 4.256424 19 6 0 1.631862 10.178954 4.202534 20 6 0 2.657808 9.343921 4.365553 21 6 0 3.076335 7.577682 6.296825 22 6 0 2.297599 6.917419 7.365296 23 6 0 1.011800 5.521557 8.873385 24 6 0 1.324821 6.764706 9.351562 25 6 0 0.953553 7.318425 10.667575 26 6 0 0.290914 6.537945 11.624541 27 6 0 -0.058392 7.072185 12.854392 28 6 0 0.257165 8.405387 13.143708 29 6 0 0.921929 9.194848 12.199203 30 6 0 1.265580 8.649863 10.971090 31 6 0 -0.102585 8.964385 14.418774 32 1 0 4.185374 5.675182 0.397533 33 1 0 6.010408 8.819980 2.437112 34 1 0 0.835397 6.456916 4.724370 35 1 0 -0.487571 10.424773 4.554335 36 1 0 3.703269 8.372107 6.689455 37 1 0 0.449168 4.732150 9.349768 38 1 0 0.047419 5.502195 11.414768 39 1 0 -0.570734 6.464705 13.591735 40 1 0 1.163944 10.226205 12.430023 41 1 0 1.779870 9.251882 10.231658 42 1 0 5.326245 8.149360 4.819920 43 1 0 5.585677 6.392567 4.942729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139640 0.000000 3 F 5.943918 5.281726 0.000000 4 O 2.826206 4.925851 4.195808 0.000000 5 H 3.701011 5.051024 4.280412 0.977941 0.000000 6 N 7.613068 7.008368 3.892783 4.855433 4.168328 7 N 5.593292 5.933827 3.868483 2.772987 1.977331 8 N 5.646106 6.166231 2.860131 2.972128 2.558290 9 N 2.566985 5.626363 5.365730 4.194070 5.144346 10 N 9.353293 11.720047 12.329630 11.738900 12.701439 11 C 6.848774 6.460825 4.317019 4.052095 3.211226 12 C 6.916559 6.803568 2.896556 4.281332 3.817086 13 C 4.688046 6.136221 2.741035 2.421633 2.518785 14 C 3.348981 4.910653 2.960781 1.379181 1.911653 15 C 3.678041 3.695006 2.419719 2.480580 2.911787 16 C 3.538220 2.338472 3.597901 2.802711 3.115503 17 C 4.645135 1.341853 3.985894 4.126643 4.327102 18 C 5.577792 2.406811 3.566663 5.044747 5.286450 19 C 5.778388 3.573360 2.345554 4.841567 5.065286 20 C 5.096166 4.064000 1.349307 3.786242 4.021481 21 C 2.868048 4.865596 3.263650 2.399343 3.203580 22 C 1.743708 5.002624 4.685286 2.898315 3.849541 23 C 1.714024 5.962302 7.068414 4.493971 5.398820 24 C 2.543263 6.132087 6.679343 4.928557 5.885534 25 C 3.989100 7.154637 7.740777 6.384838 7.345182 26 C 4.700832 8.025683 9.074595 7.347331 8.293520 27 C 6.077156 9.111270 10.125479 8.682379 9.635480 28 C 6.764262 9.412730 10.019511 9.154316 10.116578 29 C 6.302523 8.693617 8.838064 8.413291 9.366989 30 C 4.986098 7.548890 7.618249 7.027680 7.980320 31 C 8.197809 10.674408 11.283792 10.585264 11.547752 32 H 7.361217 6.705806 5.273937 4.631849 3.698045 33 H 7.418496 7.315698 2.691084 4.967150 4.657694 34 H 2.937219 2.588787 4.475628 2.434948 2.754553 35 H 6.193867 2.679316 4.498694 6.012972 6.304621 36 H 3.745028 5.611542 3.075823 3.328962 4.064928 37 H 2.444063 6.549919 8.098780 5.260694 6.107840 38 H 4.422198 8.031116 9.402898 7.198842 8.112174 39 H 6.774804 9.870475 11.138587 9.475091 10.415232 40 H 7.130345 9.177691 8.989520 9.034899 9.971932 41 H 4.923539 7.137634 6.698160 6.582451 7.508522 42 H 5.270286 6.515802 2.260348 3.356433 3.554510 43 H 4.714983 6.956403 3.797843 2.586192 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181886 6.613656 6.142422 0.000000 10 N 15.679402 14.228797 13.668340 7.617095 0.000000 11 C 1.355269 1.320832 2.088358 7.811035 15.411907 12 C 1.322275 2.198669 1.340932 7.190757 14.595165 13 C 3.609398 2.432194 1.454953 4.901689 12.349680 14 C 4.488263 2.864515 2.437873 3.775633 11.377362 15 C 4.915410 3.691563 3.263990 3.600022 10.978023 16 C 5.555316 4.180352 4.192477 4.007629 11.111452 17 C 6.122143 5.108328 5.111510 4.807668 11.350747 18 C 6.361751 5.763293 5.466713 5.079849 11.219680 19 C 5.576918 5.237886 4.670631 5.041842 11.449374 20 C 4.686535 4.161576 3.462305 4.531212 11.492419 21 C 5.775038 4.321958 3.753620 2.410104 9.955195 22 C 7.085029 5.388722 5.041788 1.300435 8.874854 23 C 9.194607 7.251433 7.177761 2.308170 7.766711 24 C 9.301465 7.561534 7.250270 1.377887 6.863531 25 C 10.628104 8.973868 8.577766 2.459859 5.388417 26 C 11.808461 10.036672 9.746883 3.743298 4.831438 27 C 13.042244 11.338177 10.981838 4.881295 3.509000 28 C 13.212286 11.681727 11.180706 5.072596 2.595985 29 C 12.179365 10.793764 10.187978 4.224911 3.509212 30 C 10.851689 9.419279 8.846450 2.838513 4.832667 31 C 14.573338 13.090217 12.553234 6.476989 1.158039 32 H 2.151814 2.100872 3.128997 8.564093 16.167347 33 H 2.153132 3.226282 2.128804 7.334066 14.510987 34 H 5.897580 4.200396 4.476109 4.094570 11.189305 35 H 7.399987 6.847110 6.547275 5.493215 10.938447 36 H 6.015444 4.867974 4.027133 2.570942 9.722679 37 H 10.054362 8.028658 8.069290 3.351736 7.732609 38 H 11.851695 9.951875 9.798265 4.099879 5.634573 39 H 13.955119 12.179545 11.888736 5.847293 3.488690 40 H 12.497556 11.269282 10.562748 4.858226 3.489145 41 H 10.071900 8.789735 8.115028 2.463213 5.650658 42 H 3.932035 3.305302 2.070213 4.946013 12.132908 43 H 4.146374 2.796700 2.086458 5.128231 12.457091 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537077 0.000000 14 C 4.058520 3.622983 1.516488 0.000000 15 C 4.629396 4.123005 2.682794 1.561078 0.000000 16 C 5.025427 5.057726 3.890815 2.586371 1.481428 17 C 5.716945 5.738386 4.980434 3.819999 2.454096 18 C 6.261165 5.853380 5.294537 4.365568 2.817835 19 C 5.705015 4.907181 4.481123 3.867739 2.423441 20 C 4.782476 3.852293 3.153290 2.666037 1.471746 21 C 5.471586 4.789656 2.596767 1.469710 1.577361 22 C 6.610544 6.175741 3.881264 2.616001 2.671815 23 C 8.507108 8.406348 6.082133 4.783870 4.869879 24 C 8.797283 8.378393 6.037039 4.829452 4.722881 25 C 10.196238 9.648301 7.316615 6.184808 5.963616 26 C 11.282802 10.874476 8.502608 7.332072 7.178333 27 C 12.574577 12.065882 9.706843 8.583242 8.357032 28 C 12.881176 12.164760 9.877803 8.846275 8.505089 29 C 11.952388 11.092018 8.887193 7.932152 7.518740 30 C 10.587287 9.787357 7.557395 6.560775 6.186145 31 C 14.280097 13.503398 11.240113 10.244275 9.867083 32 H 1.080355 3.137476 4.463971 4.873786 5.391612 33 H 3.152773 1.080372 2.872420 4.072004 4.445549 34 H 5.138673 5.500277 4.171089 2.766558 2.224154 35 H 7.323404 6.900833 6.326371 5.359040 3.800842 36 H 5.939401 4.879086 2.758610 2.181425 2.210492 37 H 9.279927 9.329109 7.023040 5.722456 5.843479 38 H 11.212711 10.993035 8.606857 7.387231 7.346447 39 H 13.428541 13.008501 10.626094 9.478810 9.293900 40 H 12.381011 11.369632 9.269258 8.414222 7.924234 41 H 9.909865 8.971911 6.838528 5.934244 5.485859 42 H 4.145096 2.665498 1.087020 2.177645 2.912356 43 H 3.901942 3.166193 1.093314 2.117249 3.553102 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416193 1.452920 0.000000 19 C 2.759153 2.369407 1.346166 0.000000 20 C 2.442394 2.733635 2.358312 1.332824 0.000000 21 C 2.635634 3.735136 4.064109 3.638567 2.650392 22 C 3.088341 4.139041 4.661200 4.591718 3.875064 23 C 4.716053 5.576885 6.322523 6.625154 6.135174 24 C 4.820033 5.567239 6.005744 6.185778 5.769705 25 C 6.075228 6.647189 6.897716 7.102076 6.835394 26 C 7.136820 7.689346 8.053731 8.375039 8.134409 27 C 8.345377 8.794955 9.026043 9.346850 9.197767 28 C 8.632192 8.989264 8.994796 9.218456 9.148768 29 C 7.789130 8.126949 7.985889 8.088212 8.025059 30 C 6.479431 6.917716 6.872643 6.948787 6.786247 31 C 9.998171 10.283365 10.205563 10.433362 10.432213 32 H 5.543607 6.154028 6.824111 6.425139 5.615896 33 H 5.554455 6.156329 6.029257 4.912758 3.902989 34 H 1.082996 2.110161 3.400586 3.841905 3.432890 35 H 3.304211 2.190197 1.088596 2.162450 3.331260 36 H 3.477738 4.391157 4.382828 3.706777 2.727257 37 H 5.538712 6.343028 7.178211 7.586860 7.140653 38 H 7.179625 7.800869 8.349158 8.740644 8.441826 39 H 9.202055 9.648620 9.951775 10.334610 10.189986 40 H 8.292598 8.547072 8.226192 8.240920 8.248984 41 H 5.942376 6.362594 6.168666 6.101778 5.932153 42 H 4.316161 5.255646 5.274892 4.260150 2.958713 43 H 4.670131 5.864194 6.283162 5.524243 4.197146 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889553 2.424055 0.000000 24 C 3.613883 2.216951 1.368231 0.000000 25 C 4.865889 3.587800 2.539930 1.475240 0.000000 26 C 6.101163 4.723553 3.020196 2.507353 1.401436 27 C 7.285858 5.975350 4.404335 3.778576 2.422154 28 C 7.450680 6.306145 5.207841 4.267563 2.792432 29 C 6.488047 5.517772 4.956028 3.765231 2.422364 30 C 5.126126 4.131365 3.775059 2.486000 1.400789 31 C 8.831451 7.726739 6.621651 5.705498 4.230379 32 H 6.296914 7.325065 9.051809 9.462794 10.891221 33 H 5.004945 6.456910 8.791546 8.601657 9.775836 34 H 2.958130 3.053619 4.256799 4.663173 6.006484 35 H 4.882994 5.287742 6.704017 6.300337 7.006993 36 H 1.085502 2.132788 4.487671 3.915044 4.949407 37 H 4.931482 3.482847 1.080120 2.213156 2.946157 38 H 6.298835 4.844006 2.718278 2.735418 2.162884 39 H 8.231376 6.870286 5.065251 4.654266 3.406318 40 H 6.948959 6.155054 5.899707 4.635167 3.406710 41 H 4.468409 3.732799 4.043533 2.677252 2.147342 42 H 2.751392 4.143587 6.476910 6.201971 7.348875 43 H 3.087858 4.117737 6.093362 6.142572 7.422105 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428168 1.399017 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722542 32 H 11.914567 13.233839 13.614325 12.740390 11.365476 33 H 11.060251 12.182152 12.161533 11.015061 9.765814 34 H 6.922095 8.202114 8.661187 7.960960 6.634425 35 H 8.105633 8.961863 8.854936 7.870414 6.884664 36 H 6.274026 7.338006 7.316702 6.226562 4.934763 37 H 2.908700 4.244499 5.284272 5.315869 4.317834 38 H 1.084469 2.132740 3.385521 3.875022 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874886 40 H 3.874822 3.409111 2.155684 1.084226 2.150272 41 H 3.394490 3.874147 3.393408 2.147219 1.083366 42 H 8.617081 9.731770 9.749183 8.657070 7.387584 43 H 8.526562 9.742268 9.985016 9.069715 7.752404 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451756 4.168979 0.000000 34 H 10.057270 5.527655 6.131587 0.000000 35 H 9.979384 7.853282 7.020095 4.186054 0.000000 36 H 8.635837 6.862515 4.858590 3.969156 5.131795 37 H 6.626543 9.746335 9.768447 4.951595 7.501974 38 H 4.586209 11.769965 11.276668 6.803957 8.460706 39 H 2.674240 14.047451 13.163752 8.978164 9.867303 40 H 2.674212 13.214449 11.194818 8.584438 8.049435 41 H 4.599807 10.737283 8.879129 6.247726 6.224866 42 H 11.057778 5.194291 2.568187 4.800126 6.248880 43 H 11.347510 4.809813 3.514378 4.755731 7.300266 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.627988 2.240223 0.000000 39 H 8.339470 4.694277 2.459212 0.000000 40 H 6.545226 6.339047 4.959198 4.302042 0.000000 41 H 4.125612 4.793378 4.296660 4.958206 2.482233 42 H 2.485725 7.482161 8.852430 10.703138 8.919176 43 H 3.242389 6.968694 8.564599 10.616586 9.503056 41 42 43 41 H 0.000000 42 H 6.563477 0.000000 43 H 7.115660 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278198 0.0637803 0.0619118 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4438328518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000019 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000126 -0.000001017 2 9 0.000000512 0.000001614 -0.000000032 3 9 0.000000484 0.000001477 0.000000909 4 8 0.000000203 0.000000797 -0.000000558 5 1 0.000000166 0.000001377 -0.000000880 6 7 0.000000406 0.000002545 0.000000368 7 7 0.000000232 0.000001907 -0.000000516 8 7 0.000000606 0.000001480 0.000000425 9 7 -0.000000199 -0.000000556 0.000000047 10 7 -0.000000611 -0.000003484 0.000000768 11 6 0.000000727 0.000002773 -0.000000667 12 6 0.000000097 0.000001823 -0.000000384 13 6 0.000000466 0.000000955 -0.000000266 14 6 -0.000000027 0.000000429 0.000000245 15 6 0.000000014 0.000001388 -0.000000385 16 6 0.000000470 0.000000945 -0.000000060 17 6 -0.000000198 0.000001078 0.000000161 18 6 0.000000161 0.000000990 0.000000712 19 6 0.000000625 0.000001906 0.000001099 20 6 -0.000000297 0.000000199 0.000001273 21 6 0.000000227 0.000000182 0.000000005 22 6 -0.000000112 -0.000000411 -0.000000300 23 6 -0.000000199 -0.000000970 -0.000001127 24 6 -0.000000073 -0.000001007 -0.000000398 25 6 -0.000000291 -0.000001698 -0.000000286 26 6 -0.000000507 -0.000002025 -0.000000290 27 6 -0.000000454 -0.000002777 -0.000000526 28 6 -0.000000451 -0.000002249 0.000000522 29 6 -0.000000327 -0.000002405 0.000000444 30 6 -0.000000271 -0.000001293 0.000000556 31 6 -0.000000550 -0.000003552 -0.000000081 32 1 0.000000387 0.000002736 -0.000000564 33 1 0.000000423 0.000001697 0.000000892 34 1 0.000000093 0.000001072 -0.000000536 35 1 0.000000108 0.000000993 0.000000898 36 1 -0.000000022 0.000000015 0.000000510 37 1 -0.000000205 -0.000000882 -0.000001342 38 1 -0.000000420 -0.000001859 -0.000001040 39 1 -0.000000536 -0.000002783 -0.000000701 40 1 -0.000000365 -0.000002354 0.000001079 41 1 -0.000000262 -0.000001526 0.000000729 42 1 0.000000173 0.000000787 0.000000524 43 1 -0.000000052 0.000000792 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000123 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 38 DE= 2.09D-11 DEPred=-1.67D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00027 0.00323 0.00344 0.00858 Eigenvalues --- 0.01252 0.01537 0.01548 0.01690 0.01756 Eigenvalues --- 0.01807 0.01859 0.01935 0.01994 0.02077 Eigenvalues --- 0.02100 0.02145 0.02146 0.02161 0.02183 Eigenvalues --- 0.02197 0.02206 0.02216 0.02256 0.02374 Eigenvalues --- 0.02457 0.02517 0.02534 0.02606 0.02711 Eigenvalues --- 0.03056 0.03391 0.04409 0.04925 0.05806 Eigenvalues --- 0.05823 0.06089 0.06528 0.06743 0.07157 Eigenvalues --- 0.08065 0.08593 0.09185 0.10315 0.12514 Eigenvalues --- 0.12932 0.14293 0.15788 0.15924 0.15971 Eigenvalues --- 0.16001 0.16003 0.16014 0.16044 0.16081 Eigenvalues --- 0.16466 0.17036 0.17963 0.19674 0.21090 Eigenvalues --- 0.21986 0.22288 0.22787 0.22941 0.23749 Eigenvalues --- 0.23847 0.24140 0.24497 0.24730 0.24958 Eigenvalues --- 0.25109 0.25683 0.26061 0.27742 0.28279 Eigenvalues --- 0.29950 0.30127 0.30978 0.32115 0.32653 Eigenvalues --- 0.33253 0.34050 0.34371 0.34771 0.34991 Eigenvalues --- 0.35030 0.35258 0.35313 0.35421 0.35434 Eigenvalues --- 0.35452 0.35468 0.35637 0.35676 0.35947 Eigenvalues --- 0.36109 0.36651 0.38944 0.40256 0.42135 Eigenvalues --- 0.42533 0.44735 0.45672 0.45844 0.46485 Eigenvalues --- 0.46646 0.47844 0.48284 0.49649 0.50767 Eigenvalues --- 0.50824 0.51250 0.52089 0.52411 0.53763 Eigenvalues --- 0.55165 0.56979 0.57829 0.58908 0.63139 Eigenvalues --- 0.66720 0.68364 1.29994 Eigenvalue 1 is 1.60D-05 Eigenvector: D87 D85 D88 D86 D57 1 0.41267 0.40577 0.40152 0.39463 -0.17629 D53 D58 D51 D54 D24 1 -0.16497 -0.13081 0.12655 -0.11949 0.11762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.49087649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42843 0.23789 0.33367 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00001 0.00000 0.00001 2.95002 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78120 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00000 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1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00452 D92 -3.13182 -0.00000 0.00000 -0.00000 0.00000 -3.13182 D93 3.13678 -0.00000 -0.00000 -0.00000 -0.00000 3.13678 D94 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D95 -0.00351 -0.00000 -0.00000 -0.00000 -0.00000 -0.00351 D96 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D97 -0.00230 0.00000 -0.00000 0.00000 -0.00000 -0.00230 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D99 3.13412 0.00000 -0.00000 0.00000 -0.00000 3.13412 D100 -0.00496 0.00000 -0.00000 0.00000 -0.00000 -0.00496 D101 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D102 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D104 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D105 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D106 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.290416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650124 5.299764 7.298196 2 9 0 -1.111858 7.917953 3.843833 3 9 0 3.887723 9.620669 3.884545 4 8 0 3.116518 5.624344 4.904081 5 1 0 3.257944 5.387614 3.965825 6 7 0 5.254421 7.459187 0.949594 7 7 0 4.348540 6.054714 2.457374 8 7 0 4.950739 7.089759 3.081515 9 7 0 2.054660 7.542655 8.479382 10 7 0 -0.392258 9.414669 15.445607 11 6 0 4.553898 6.322177 1.180311 12 6 0 5.482366 7.916313 2.169220 13 6 0 4.939910 7.174363 4.533965 14 6 0 3.540561 6.927004 5.063467 15 6 0 2.419489 8.004863 4.927850 16 6 0 1.063911 7.507758 4.596312 17 6 0 0.116928 8.357743 4.155665 18 6 0 0.344505 9.789186 4.256416 19 6 0 1.631883 10.178959 4.202541 20 6 0 2.657823 9.343919 4.365572 21 6 0 3.076350 7.577668 6.296832 22 6 0 2.297613 6.917408 7.365304 23 6 0 1.011813 5.521548 8.873394 24 6 0 1.324831 6.764700 9.351568 25 6 0 0.953556 7.318422 10.667577 26 6 0 0.290930 6.537940 11.624551 27 6 0 -0.058384 7.072184 12.854396 28 6 0 0.257151 8.405394 13.143702 29 6 0 0.921903 9.194858 12.199190 30 6 0 1.265562 8.649868 10.971082 31 6 0 -0.102610 8.964397 14.418761 32 1 0 4.185322 5.675219 0.397518 33 1 0 6.010402 8.819980 2.437112 34 1 0 0.835402 6.456920 4.724388 35 1 0 -0.487557 10.424776 4.554307 36 1 0 3.703289 8.372089 6.689462 37 1 0 0.449180 4.732143 9.349778 38 1 0 0.047453 5.502183 11.414787 39 1 0 -0.570717 6.464703 13.591745 40 1 0 1.163901 10.226220 12.430002 41 1 0 1.779842 9.251888 10.231644 42 1 0 5.326263 8.149337 4.819923 43 1 0 5.585677 6.392539 4.942709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139657 0.000000 3 F 5.943912 5.281733 0.000000 4 O 2.826208 4.925843 4.195810 0.000000 5 H 3.701014 5.051007 4.280419 0.977941 0.000000 6 N 7.613069 7.008324 3.892790 4.855435 4.168331 7 N 5.593296 5.933791 3.868489 2.772990 1.977333 8 N 5.646109 6.166207 2.860134 2.972130 2.558292 9 N 2.566985 5.626366 5.365705 4.194071 5.144346 10 N 9.353293 11.720032 12.329592 11.738903 12.701440 11 C 6.848777 6.460777 4.317027 4.052097 3.211229 12 C 6.916560 6.803537 2.896560 4.281334 3.817088 13 C 4.688048 6.136212 2.741032 2.421632 2.518783 14 C 3.348981 4.910650 2.960779 1.379180 1.911652 15 C 3.678047 3.695004 2.419716 2.480581 2.911785 16 C 3.538229 2.338472 3.597905 2.802707 3.115495 17 C 4.645151 1.341853 3.985898 4.126637 4.327088 18 C 5.577811 2.406809 3.566662 5.044743 5.286437 19 C 5.778405 3.573364 2.345554 4.841572 5.065284 20 C 5.096169 4.063998 1.349308 3.786242 4.021479 21 C 2.868049 4.865602 3.263634 2.399342 3.203578 22 C 1.743708 5.002632 4.685270 2.898316 3.849541 23 C 1.714024 5.962316 7.068399 4.493973 5.398822 24 C 2.543263 6.132095 6.679320 4.928559 5.885535 25 C 3.989100 7.154639 7.740750 6.384841 7.345183 26 C 4.700833 8.025697 9.074570 7.347334 8.293522 27 C 6.077156 9.111277 10.125451 8.682382 9.635482 28 C 6.764263 9.412722 10.019477 9.154319 10.116580 29 C 6.302523 8.693598 8.838027 8.413294 9.366990 30 C 4.986098 7.548874 7.618214 7.027683 7.980321 31 C 8.197809 10.674396 11.283757 10.585267 11.547753 32 H 7.361219 6.705748 5.273945 4.631850 3.698047 33 H 7.418497 7.315675 2.691084 4.967151 4.657696 34 H 2.937221 2.588787 4.475635 2.434946 2.754550 35 H 6.193897 2.679307 4.498694 6.012973 6.304610 36 H 3.745027 5.611549 3.075797 3.328962 4.064926 37 H 2.444064 6.549935 8.098767 5.260697 6.107843 38 H 4.422199 8.031144 9.402879 7.198845 8.112177 39 H 6.774804 9.870489 11.138561 9.475094 10.415234 40 H 7.130345 9.177661 8.989479 9.034902 9.971932 41 H 4.923539 7.137607 6.698121 6.582454 7.508522 42 H 5.270285 6.515802 2.260343 3.356432 3.554509 43 H 4.714983 6.956392 3.797840 2.586187 2.717079 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181880 6.613656 6.142423 0.000000 10 N 15.679392 14.228798 13.668344 7.617095 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411900 12 C 1.322275 2.198669 1.340933 7.190753 14.595162 13 C 3.609399 2.432193 1.454953 4.901696 12.349693 14 C 4.488262 2.864515 2.437874 3.775633 11.377363 15 C 4.915397 3.691554 3.263984 3.600016 10.978010 16 C 5.555294 4.180333 4.192466 4.007623 11.111434 17 C 6.122102 5.108295 5.111488 4.807672 11.350734 18 C 6.361702 5.763257 5.466689 5.079860 11.219674 19 C 5.576882 5.237865 4.670617 5.041846 11.449360 20 C 4.686518 4.161564 3.462298 4.531202 11.492397 21 C 5.775031 4.321955 3.753618 2.410104 9.955195 22 C 7.085025 5.388722 5.041789 1.300435 8.874854 23 C 9.194606 7.251436 7.177763 2.308170 7.766711 24 C 9.301460 7.561535 7.250272 1.377887 6.863530 25 C 10.628098 8.973869 8.577768 2.459860 5.388417 26 C 11.808457 10.036675 9.746886 3.743298 4.831438 27 C 13.042239 11.338179 10.981841 4.881296 3.509001 28 C 13.212278 11.681728 11.180710 5.072596 2.595985 29 C 12.179355 10.793763 10.187981 4.224912 3.509211 30 C 10.851680 9.419278 8.846454 2.838514 4.832667 31 C 14.573329 13.090217 12.553237 6.476989 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167335 33 H 2.153132 3.226282 2.128804 7.334063 14.510985 34 H 5.897571 4.200389 4.476105 4.094556 11.189279 35 H 7.399933 6.847074 6.547253 5.493242 10.938456 36 H 6.015438 4.867972 4.027131 2.570944 9.722683 37 H 10.054363 8.028664 8.069294 3.351736 7.732607 38 H 11.851694 9.951879 9.798267 4.099879 5.634573 39 H 13.955115 12.179548 11.888739 5.847293 3.488690 40 H 12.497544 11.269281 10.562753 4.858227 3.489144 41 H 10.071889 8.789733 8.115032 2.463214 5.650658 42 H 3.932037 3.305302 2.070214 4.946017 12.132919 43 H 4.146376 2.796699 2.086458 5.128246 12.457121 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537079 0.000000 14 C 4.058518 3.622983 1.516489 0.000000 15 C 4.629382 4.122996 2.682796 1.561081 0.000000 16 C 5.025403 5.057711 3.890811 2.586369 1.481426 17 C 5.716901 5.738358 4.980427 3.819997 2.454095 18 C 6.261115 5.853346 5.294533 4.365569 2.817835 19 C 5.704981 4.907156 4.481125 3.867746 2.423446 20 C 4.782459 3.852281 3.153292 2.666039 1.471744 21 C 5.471580 4.789652 2.596769 1.469709 1.577363 22 C 6.610541 6.175739 3.881268 2.616001 2.671815 23 C 8.507108 8.406348 6.082137 4.783870 4.869879 24 C 8.797280 8.378391 6.037045 4.829452 4.722877 25 C 10.196234 9.648299 7.316623 6.184808 5.963609 26 C 11.282800 10.874475 8.502614 7.332072 7.178331 27 C 12.574574 12.065880 9.706851 8.583243 8.357026 28 C 12.881170 12.164757 9.877815 8.846277 8.505078 29 C 11.952379 11.092015 8.887207 7.932154 7.518726 30 C 10.587280 9.787355 7.557408 6.560777 6.186132 31 C 14.280090 13.503396 11.240126 10.244276 9.867071 32 H 1.080355 3.137476 4.463970 4.873783 5.391596 33 H 3.152772 1.080372 2.872421 4.072004 4.445542 34 H 5.138662 5.500272 4.171088 2.766557 2.224153 35 H 7.323349 6.900798 6.326374 5.359048 3.800847 36 H 5.939396 4.879081 2.758613 2.181424 2.210492 37 H 9.279930 9.329111 7.023044 5.722457 5.843480 38 H 11.212713 10.993034 8.606859 7.387231 7.346449 39 H 13.428540 13.008500 10.626100 9.478810 9.293896 40 H 12.381001 11.369629 9.269276 8.414225 7.924217 41 H 9.909855 8.971908 6.838544 5.934246 5.485841 42 H 4.145097 2.665501 1.087020 2.177646 2.912362 43 H 3.901942 3.166197 1.093314 2.117248 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332825 0.000000 21 C 2.635634 3.735143 4.064122 3.638579 2.650391 22 C 3.088341 4.139050 4.661215 4.591730 3.875061 23 C 4.716055 5.576897 6.322540 6.625167 6.135171 24 C 4.820029 5.567246 6.005758 6.185785 5.769696 25 C 6.075220 6.647191 6.897725 7.102077 6.835381 26 C 7.136819 7.689357 8.053750 8.375047 8.134400 27 C 8.345372 8.794960 9.026056 9.346853 9.197755 28 C 8.632177 8.989257 8.994796 9.218448 9.148749 29 C 7.789109 8.126933 7.985879 8.088197 8.025036 30 C 6.479412 6.917703 6.872636 6.948774 6.786226 31 C 9.998154 10.283355 10.205560 10.433350 10.432193 32 H 5.543580 6.153977 6.824053 6.425101 5.615876 33 H 5.554444 6.156308 6.029231 4.912738 3.902981 34 H 1.082996 2.110161 3.400585 3.841912 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477739 4.391164 4.382843 3.706789 2.727255 37 H 5.538716 6.343041 7.178229 7.586873 7.140650 38 H 7.179632 7.800891 8.349186 8.740661 8.441824 39 H 9.202053 9.648630 9.951793 10.334617 10.189977 40 H 8.292571 8.547047 8.226172 8.240895 8.248957 41 H 5.942350 6.362571 6.168649 6.101757 5.932126 42 H 4.316164 5.255648 5.274899 4.260161 2.958721 43 H 4.670126 5.864186 6.283160 5.524248 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613883 2.216951 1.368231 0.000000 25 C 4.865890 3.587801 2.539930 1.475241 0.000000 26 C 6.101163 4.723553 3.020197 2.507353 1.401436 27 C 7.285858 5.975350 4.404336 3.778576 2.422154 28 C 7.450681 6.306146 5.207841 4.267563 2.792432 29 C 6.488049 5.517772 4.956027 3.765231 2.422364 30 C 5.126127 4.131366 3.775059 2.486000 1.400789 31 C 8.831452 7.726739 6.621650 5.705498 4.230378 32 H 6.296906 7.325060 9.051808 9.462789 10.891214 33 H 5.004941 6.456908 8.791546 8.601655 9.775834 34 H 2.958125 3.053611 4.256793 4.663160 6.006467 35 H 4.883017 5.287770 6.704048 6.300367 7.007019 36 H 1.085502 2.132788 4.487670 3.915044 4.949409 37 H 4.931482 3.482847 1.080119 2.213155 2.946155 38 H 6.298835 4.844006 2.718279 2.735418 2.162884 39 H 8.231376 6.870286 5.065252 4.654267 3.406318 40 H 6.948961 6.155056 5.899706 4.635167 3.406710 41 H 4.468411 3.732800 4.043532 2.677251 2.147342 42 H 2.751394 4.143589 6.476911 6.201974 7.348881 43 H 3.087864 4.117745 6.093369 6.142585 7.422124 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428168 1.399018 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722542 32 H 11.914564 13.233834 13.614315 12.740377 11.365464 33 H 11.060249 12.182150 12.161532 11.015059 9.765813 34 H 6.922084 8.202099 8.661164 7.960932 6.634398 35 H 8.105670 8.961894 8.854953 7.870420 6.884673 36 H 6.274026 7.338007 7.316706 6.226569 4.934769 37 H 2.908700 4.244498 5.284270 5.315866 4.317832 38 H 1.084469 2.132740 3.385521 3.875022 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874886 40 H 3.874822 3.409111 2.155683 1.084226 2.150272 41 H 3.394490 3.874147 3.393408 2.147219 1.083365 42 H 8.617084 9.731775 9.749192 8.657083 7.387596 43 H 8.526576 9.742286 9.985042 9.069747 7.752433 31 32 33 34 35 31 C 0.000000 32 H 15.026653 0.000000 33 H 13.451755 4.168979 0.000000 34 H 10.057245 5.527642 6.131583 0.000000 35 H 9.979396 7.853215 7.020069 4.186053 0.000000 36 H 8.635842 6.862508 4.858586 3.969152 5.131823 37 H 6.626541 9.746338 9.768447 4.951590 7.502005 38 H 4.586209 11.769966 11.276666 6.803956 8.460753 39 H 2.674239 14.047448 13.163750 8.978154 9.867339 40 H 2.674212 13.214434 11.194818 8.584405 8.049429 41 H 4.599807 10.737268 8.879128 6.247694 6.224863 42 H 11.057788 5.194292 2.568190 4.800128 6.248894 43 H 11.347539 4.809813 3.514382 4.755725 7.300272 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627985 2.240225 0.000000 39 H 8.339470 4.694277 2.459212 0.000000 40 H 6.545234 6.339045 4.959198 4.302042 0.000000 41 H 4.125621 4.793375 4.296660 4.958206 2.482234 42 H 2.485727 7.482161 8.852428 10.703141 8.919193 43 H 3.242399 6.968700 8.564605 10.616601 9.503093 41 42 43 41 H 0.000000 42 H 6.563493 0.000000 43 H 7.115694 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278207 0.0637804 0.0619119 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4444028759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000009 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2108 404. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1759 1265. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387522 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000112 -0.000001077 2 9 0.000000274 0.000001438 -0.000000100 3 9 0.000000284 0.000001238 0.000000966 4 8 0.000000107 0.000000723 -0.000000654 5 1 0.000000135 0.000001285 -0.000000915 6 7 0.000000481 0.000002396 0.000000237 7 7 0.000000213 0.000001880 -0.000000482 8 7 0.000000306 0.000001493 0.000000049 9 7 -0.000000122 -0.000000653 0.000000101 10 7 -0.000000570 -0.000003651 0.000000631 11 6 0.000000589 0.000002526 -0.000000484 12 6 0.000000274 0.000002067 0.000000253 13 6 0.000000168 0.000000910 0.000000058 14 6 0.000000261 0.000001061 -0.000000137 15 6 0.000000033 0.000000635 0.000000331 16 6 0.000000201 0.000001038 -0.000000202 17 6 0.000000244 0.000001171 0.000000128 18 6 0.000000234 0.000001449 0.000000790 19 6 0.000000099 0.000000948 0.000001137 20 6 0.000000446 0.000001201 0.000000786 21 6 -0.000000028 0.000000245 0.000000014 22 6 -0.000000028 -0.000000273 -0.000000372 23 6 -0.000000267 -0.000000829 -0.000000903 24 6 -0.000000170 -0.000001001 -0.000000451 25 6 -0.000000319 -0.000001634 -0.000000238 26 6 -0.000000442 -0.000001975 -0.000000574 27 6 -0.000000525 -0.000002770 -0.000000525 28 6 -0.000000411 -0.000002574 0.000000213 29 6 -0.000000233 -0.000002220 0.000000450 30 6 -0.000000260 -0.000001680 0.000000419 31 6 -0.000000621 -0.000003117 0.000000508 32 1 0.000000476 0.000002731 -0.000000623 33 1 0.000000394 0.000001797 0.000000829 34 1 0.000000123 0.000000990 -0.000000603 35 1 0.000000267 0.000001035 0.000001066 36 1 0.000000008 0.000000053 0.000000437 37 1 -0.000000240 -0.000001005 -0.000001379 38 1 -0.000000440 -0.000001847 -0.000001070 39 1 -0.000000582 -0.000002802 -0.000000675 40 1 -0.000000319 -0.000002352 0.000001105 41 1 -0.000000202 -0.000001450 0.000000731 42 1 0.000000172 0.000000832 0.000000476 43 1 0.000000079 0.000000798 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000079 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 39 DE= -1.59D-11 DEPred=-3.29D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.33408 0.00000 0.00071 0.00207 0.00466 Eigenvalues --- 0.00894 0.01474 0.01525 0.01596 0.01747 Eigenvalues --- 0.01790 0.01810 0.01890 0.01930 0.02003 Eigenvalues --- 0.02077 0.02100 0.02146 0.02154 0.02182 Eigenvalues --- 0.02193 0.02206 0.02212 0.02254 0.02316 Eigenvalues --- 0.02456 0.02516 0.02536 0.02578 0.02664 Eigenvalues --- 0.03063 0.03230 0.03499 0.05001 0.05420 Eigenvalues --- 0.05817 0.06268 0.06486 0.06673 0.06983 Eigenvalues --- 0.07237 0.08673 0.08915 0.09849 0.11055 Eigenvalues --- 0.12784 0.13301 0.15718 0.15850 0.15889 Eigenvalues --- 0.15988 0.16001 0.16005 0.16042 0.16141 Eigenvalues --- 0.16335 0.16675 0.17772 0.18088 0.19896 Eigenvalues --- 0.21337 0.22021 0.22752 0.22883 0.23101 Eigenvalues --- 0.23871 0.24046 0.24457 0.24606 0.24755 Eigenvalues --- 0.25065 0.25505 0.25848 0.26387 0.27899 Eigenvalues --- 0.28956 0.29506 0.30205 0.30967 0.32139 Eigenvalues --- 0.33245 0.33869 0.34129 0.34774 0.34982 Eigenvalues --- 0.35054 0.35119 0.35326 0.35377 0.35419 Eigenvalues --- 0.35443 0.35452 0.35606 0.35691 0.35930 Eigenvalues --- 0.36001 0.36511 0.38169 0.40264 0.41951 Eigenvalues --- 0.42531 0.43617 0.45219 0.45758 0.46329 Eigenvalues --- 0.46649 0.47469 0.47940 0.48613 0.50280 Eigenvalues --- 0.50729 0.51439 0.51939 0.52580 0.54306 Eigenvalues --- 0.54920 0.56566 0.58315 0.59969 0.64249 Eigenvalues --- 0.66872 1.15891 1.29847 Eigenvalue 2 is 2.08D-08 Eigenvector: D88 D87 D86 D85 D24 1 0.50003 0.49577 0.46373 0.45948 -0.06834 D25 D83 D23 D90 D77 1 -0.06770 0.06487 -0.06369 0.06106 0.06068 Use linear search instead of GDIIS. RFO step: Lambda=-3.34077577D-01 EMin=-3.34077572D-01 I= 1 Eig= -3.34D-01 Dot1= -6.48D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.48D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 2.13D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05291192 RMS(Int)= 0.00053762 Iteration 2 RMS(Cart)= 0.00128015 RMS(Int)= 0.00003837 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00004 -0.00004 3.29509 R2 3.23904 0.00000 0.00000 0.00056 0.00056 3.23959 R3 2.53573 -0.00000 0.00000 -0.00861 -0.00861 2.52713 R4 2.54982 0.00000 0.00000 0.00905 0.00905 2.55887 R5 1.84804 0.00000 0.00000 0.00256 0.00256 1.85060 R6 2.60627 0.00000 0.00000 -0.01876 -0.01876 2.58751 R7 2.56109 -0.00000 0.00000 -0.01416 -0.01421 2.54688 R8 2.49874 -0.00000 0.00000 -0.01019 -0.01020 2.48854 R9 2.55184 -0.00000 0.00000 -0.00105 -0.00101 2.55083 R10 2.49601 0.00000 0.00000 0.00884 0.00882 2.50483 R11 2.53400 0.00000 0.00000 0.01523 0.01527 2.54927 R12 2.74946 0.00000 0.00000 0.02024 0.02024 2.76970 R13 2.45747 0.00000 0.00000 0.00762 0.00762 2.46509 R14 2.60383 -0.00000 0.00000 -0.00096 -0.00096 2.60287 R15 2.18838 0.00000 0.00000 0.00415 0.00415 2.19252 R16 2.04158 -0.00000 0.00000 -0.00271 -0.00271 2.03887 R17 2.04161 -0.00000 0.00000 -0.00401 -0.00401 2.03760 R18 2.86575 0.00000 0.00000 0.02619 0.02619 2.89194 R19 2.05417 0.00000 0.00000 0.00116 0.00116 2.05533 R20 2.06606 -0.00000 0.00000 -0.00436 -0.00436 2.06170 R21 2.95002 -0.00000 0.00000 0.01682 0.01683 2.96684 R22 2.77735 -0.00000 0.00000 0.00146 0.00146 2.77880 R23 2.79949 0.00000 0.00000 0.00661 0.00660 2.80609 R24 2.78119 0.00000 0.00000 -0.02207 -0.02207 2.75913 R25 2.98078 -0.00000 0.00000 0.00139 0.00138 2.98216 R26 2.54477 -0.00000 0.00000 0.00042 0.00041 2.54517 R27 2.04657 -0.00000 0.00000 -0.00279 -0.00279 2.04377 R28 2.74562 0.00000 0.00000 0.00713 0.00713 2.75275 R29 2.54389 -0.00000 0.00000 0.00136 0.00137 2.54526 R30 2.05715 -0.00000 0.00000 -0.00119 -0.00119 2.05596 R31 2.51868 0.00000 0.00000 0.00851 0.00852 2.52720 R32 2.79271 -0.00000 0.00000 0.01664 0.01664 2.80935 R33 2.05130 -0.00000 0.00000 -0.00237 -0.00237 2.04893 R34 2.58558 0.00000 0.00000 0.00154 0.00154 2.58712 R35 2.04113 -0.00000 0.00000 -0.00604 -0.00604 2.03509 R36 2.78780 -0.00000 0.00000 0.00827 0.00827 2.79607 R37 2.64833 0.00000 0.00000 0.00825 0.00825 2.65658 R38 2.64711 0.00000 0.00000 0.00914 0.00914 2.65625 R39 2.61845 -0.00000 0.00000 -0.00694 -0.00694 2.61151 R40 2.04935 -0.00000 0.00000 -0.00252 -0.00252 2.04683 R41 2.64610 0.00000 0.00000 0.00788 0.00788 2.65398 R42 2.04859 0.00000 0.00000 -0.00063 -0.00063 2.04796 R43 2.64376 0.00000 0.00000 0.00095 0.00094 2.64470 R44 2.71732 0.00000 0.00000 -0.01125 -0.01125 2.70607 R45 2.62077 -0.00000 0.00000 -0.00605 -0.00605 2.61473 R46 2.04889 0.00000 0.00000 0.00075 0.00075 2.04964 R47 2.04726 -0.00000 0.00000 -0.00505 -0.00505 2.04222 A1 1.55367 0.00000 0.00000 -0.00236 -0.00236 1.55131 A2 1.87031 -0.00000 0.00000 -0.01303 -0.01303 1.85728 A3 1.79478 0.00000 0.00000 -0.01324 -0.01332 1.78147 A4 1.79501 -0.00000 0.00000 0.00571 0.00574 1.80074 A5 1.91220 -0.00000 0.00000 -0.02492 -0.02486 1.88734 A6 2.09746 0.00000 0.00000 0.01269 0.01265 2.11012 A7 2.27350 -0.00000 0.00000 0.01221 0.01218 2.28567 A8 1.94956 0.00000 0.00000 0.00211 0.00211 1.95167 A9 1.99857 0.00000 0.00000 0.00885 0.00879 2.00736 A10 2.15963 0.00000 0.00000 0.00406 0.00409 2.16372 A11 2.12499 -0.00000 0.00000 -0.01292 -0.01289 2.11210 A12 1.92419 0.00000 0.00000 0.02361 0.02361 1.94781 A13 2.21697 -0.00000 0.00000 -0.00652 -0.00656 2.21041 A14 2.14201 -0.00000 0.00000 -0.01704 -0.01708 2.12494 A15 1.92404 0.00000 0.00000 0.05095 0.05107 1.97511 A16 1.88822 -0.00000 0.00000 -0.01156 -0.01144 1.87678 A17 1.90417 -0.00000 0.00000 -0.00999 -0.00986 1.89431 A18 1.96321 -0.00000 0.00000 -0.01793 -0.01803 1.94517 A19 1.87323 -0.00000 0.00000 -0.01741 -0.01750 1.85573 A20 1.91039 0.00000 0.00000 0.00597 0.00566 1.91606 A21 1.97950 0.00000 0.00000 0.00517 0.00519 1.98469 A22 2.00569 -0.00000 0.00000 0.01049 0.01050 2.01618 A23 2.00206 -0.00000 0.00000 -0.00036 -0.00034 2.00173 A24 2.11731 0.00000 0.00000 -0.01346 -0.01347 2.10384 A25 2.10861 -0.00000 0.00000 -0.00230 -0.00236 2.10624 A26 2.03184 0.00000 0.00000 -0.00485 -0.00485 2.02699 A27 2.14731 -0.00000 0.00000 0.00731 0.00731 2.15462 A28 1.94764 -0.00000 0.00000 -0.00205 -0.00205 1.94559 A29 2.07648 0.00000 0.00000 -0.00227 -0.00229 2.07419 A30 2.10662 -0.00000 0.00000 0.00476 0.00478 2.11140 A31 2.10008 0.00000 0.00000 -0.00201 -0.00204 2.09803 A32 2.08541 -0.00000 0.00000 0.00237 0.00239 2.08780 A33 2.09760 -0.00000 0.00000 -0.00035 -0.00034 2.09726 A34 2.10963 0.00000 0.00000 0.00701 0.00702 2.11665 A35 2.07425 -0.00000 0.00000 -0.01262 -0.01262 2.06163 A36 2.08177 -0.00000 0.00000 0.00550 0.00551 2.08727 A37 2.01782 -0.00000 0.00000 -0.00639 -0.00639 2.01142 A38 2.06518 0.00000 0.00000 -0.01195 -0.01194 2.05323 A39 2.18079 0.00000 0.00000 0.01694 0.01691 2.19770 A40 2.15296 0.00000 0.00000 -0.00200 -0.00200 2.15096 A41 2.06057 0.00000 0.00000 -0.00151 -0.00150 2.05907 A42 2.12883 0.00000 0.00000 -0.00720 -0.00720 2.12163 A43 2.08531 -0.00000 0.00000 0.00886 0.00885 2.09416 A44 2.18386 0.00000 0.00000 0.00396 0.00397 2.18783 A45 2.03210 -0.00000 0.00000 0.00367 0.00366 2.03576 A46 2.12827 -0.00000 0.00000 -0.00059 -0.00062 2.12765 A47 1.93502 0.00000 0.00000 -0.00021 -0.00024 1.93479 A48 1.94959 -0.00000 0.00000 -0.00752 -0.00752 1.94207 A49 1.99285 -0.00000 0.00000 -0.00044 -0.00044 1.99241 A50 2.19237 0.00000 0.00000 0.00943 0.00943 2.20181 A51 2.09789 -0.00000 0.00000 -0.00899 -0.00899 2.08891 A52 1.93215 -0.00000 0.00000 0.00595 0.00595 1.93810 A53 2.09988 -0.00000 0.00000 0.00051 0.00051 2.10039 A54 2.25115 0.00000 0.00000 -0.00645 -0.00646 2.24469 A55 1.99648 0.00000 0.00000 -0.00529 -0.00530 1.99118 A56 2.07836 -0.00000 0.00000 0.00392 0.00392 2.08228 A57 2.20833 0.00000 0.00000 0.00135 0.00135 2.20968 A58 2.11660 -0.00000 0.00000 0.00477 0.00477 2.12137 A59 2.08747 -0.00000 0.00000 -0.00119 -0.00119 2.08628 A60 2.07912 0.00000 0.00000 -0.00358 -0.00358 2.07554 A61 2.10662 0.00000 0.00000 0.00155 0.00155 2.10817 A62 2.10131 0.00000 0.00000 0.00192 0.00191 2.10322 A63 2.07524 -0.00000 0.00000 -0.00345 -0.00345 2.07179 A64 2.08711 -0.00000 0.00000 -0.00020 -0.00020 2.08690 A65 2.10225 0.00000 0.00000 0.00284 0.00284 2.10509 A66 2.09383 -0.00000 0.00000 -0.00264 -0.00264 2.09119 A67 2.10002 -0.00000 0.00000 -0.00003 -0.00004 2.09999 A68 2.09089 -0.00000 0.00000 -0.00315 -0.00315 2.08774 A69 2.09227 0.00000 0.00000 0.00318 0.00318 2.09545 A70 2.08729 -0.00000 0.00000 0.00119 0.00119 2.08848 A71 2.09338 -0.00000 0.00000 -0.00277 -0.00277 2.09060 A72 2.10251 0.00000 0.00000 0.00158 0.00158 2.10410 A73 2.10620 0.00000 0.00000 0.00107 0.00107 2.10727 A74 2.07835 0.00000 0.00000 -0.00395 -0.00396 2.07439 A75 2.09864 -0.00000 0.00000 0.00288 0.00288 2.10152 A76 3.14169 -0.00000 0.00000 -0.00176 -0.00176 3.13993 A77 3.14164 0.00000 0.00000 0.00755 0.00755 3.14919 D1 0.00858 0.00000 0.00000 0.00202 0.00202 0.01059 D2 3.13760 0.00000 0.00000 0.00221 0.00221 3.13981 D3 -0.00894 -0.00000 0.00000 -0.00348 -0.00349 -0.01243 D4 3.13225 0.00000 0.00000 -0.00174 -0.00173 3.13052 D5 -0.89825 -0.00000 0.00000 0.00583 0.00579 -0.89246 D6 1.64395 0.00000 0.00000 0.00405 0.00408 1.64804 D7 2.86349 -0.00000 0.00000 0.00318 0.00318 2.86666 D8 -0.00672 0.00000 0.00000 0.00272 0.00273 -0.00399 D9 3.13458 0.00000 0.00000 -0.00066 -0.00072 3.13386 D10 0.00549 0.00000 0.00000 0.00303 0.00307 0.00855 D11 -3.13143 -0.00000 0.00000 -0.01016 -0.01019 3.14156 D12 -0.00131 0.00000 0.00000 0.00855 0.00845 0.00713 D13 3.13371 0.00000 0.00000 0.00544 0.00538 3.13909 D14 0.00507 -0.00000 0.00000 -0.00698 -0.00706 -0.00199 D15 -3.13623 -0.00000 0.00000 -0.00367 -0.00373 -3.13996 D16 -0.00281 -0.00000 0.00000 -0.00758 -0.00758 -0.01039 D17 3.13435 0.00000 0.00000 0.00496 0.00496 3.13931 D18 -3.13696 -0.00000 0.00000 -0.00403 -0.00407 -3.14103 D19 0.00020 -0.00000 0.00000 0.00851 0.00847 0.00867 D20 -0.82726 -0.00000 0.00000 -0.00310 -0.00308 -0.83035 D21 -2.98060 -0.00000 0.00000 -0.00567 -0.00567 -2.98628 D22 1.22562 -0.00000 0.00000 -0.00048 -0.00047 1.22515 D23 2.30622 0.00000 0.00000 -0.00711 -0.00710 2.29912 D24 0.15288 -0.00000 0.00000 -0.00967 -0.00969 0.14319 D25 -1.92408 0.00000 0.00000 -0.00448 -0.00449 -1.92857 D26 -0.00564 -0.00000 0.00000 -0.00001 -0.00001 -0.00564 D27 -3.13541 -0.00000 0.00000 -0.00033 -0.00033 -3.13574 D28 -0.00154 -0.00000 0.00000 -0.00278 -0.00277 -0.00431 D29 -3.13792 -0.00000 0.00000 0.00156 0.00157 -3.13635 D30 1.20808 -0.00000 0.00000 -0.00334 -0.00335 1.20473 D31 -1.29145 -0.00000 0.00000 -0.01117 -0.01115 -1.30260 D32 -2.59555 -0.00000 0.00000 0.00049 0.00048 -2.59507 D33 -2.96606 0.00000 0.00000 0.00556 0.00543 -2.96063 D34 0.81759 0.00000 0.00000 -0.00227 -0.00237 0.81523 D35 -0.48651 -0.00000 0.00000 0.00939 0.00926 -0.47725 D36 -0.86382 -0.00000 0.00000 -0.00945 -0.00934 -0.87316 D37 2.91984 -0.00000 0.00000 -0.01727 -0.01714 2.90270 D38 1.61574 -0.00000 0.00000 -0.00562 -0.00551 1.61022 D39 -0.03981 -0.00000 0.00000 -0.00492 -0.00492 -0.04473 D40 -2.56005 -0.00000 0.00000 -0.00466 -0.00465 -2.56470 D41 2.45085 0.00000 0.00000 0.00104 0.00101 2.45186 D42 -0.06939 0.00000 0.00000 0.00131 0.00128 -0.06811 D43 0.07406 -0.00000 0.00000 -0.00985 -0.00985 0.06420 D44 2.66963 -0.00000 0.00000 -0.01187 -0.01188 2.65775 D45 -2.39758 -0.00000 0.00000 -0.01565 -0.01564 -2.41322 D46 0.19799 -0.00000 0.00000 -0.01766 -0.01766 0.18032 D47 -2.86958 -0.00000 0.00000 -0.00097 -0.00094 -2.87052 D48 0.28713 -0.00000 0.00000 -0.00140 -0.00139 0.28574 D49 -0.28055 -0.00000 0.00000 0.00224 0.00226 -0.27829 D50 2.87615 -0.00000 0.00000 0.00181 0.00182 2.87797 D51 2.30012 -0.00000 0.00000 0.00460 0.00461 2.30473 D52 -0.82636 -0.00000 0.00000 0.00417 0.00416 -0.82219 D53 0.06119 0.00000 0.00000 0.00170 0.00168 0.06287 D54 3.06602 0.00000 0.00000 0.00230 0.00231 3.06833 D55 -2.48518 0.00000 0.00000 0.00303 0.00301 -2.48216 D56 0.51966 0.00000 0.00000 0.00364 0.00364 0.52330 D57 1.22833 -0.00000 0.00000 0.00325 0.00325 1.23158 D58 -2.05002 -0.00000 0.00000 0.00385 0.00388 -2.04614 D59 -0.20679 -0.00000 0.00000 -0.01366 -0.01365 -0.22044 D60 -2.55868 -0.00000 0.00000 -0.00032 -0.00030 -2.55898 D61 2.32188 -0.00000 0.00000 -0.01358 -0.01359 2.30829 D62 -0.03001 -0.00000 0.00000 -0.00024 -0.00024 -0.03025 D63 3.13389 0.00000 0.00000 0.00126 0.00124 3.13513 D64 -0.21011 -0.00000 0.00000 -0.00078 -0.00077 -0.21089 D65 -0.02293 -0.00000 0.00000 0.00172 0.00171 -0.02122 D66 2.91626 -0.00000 0.00000 -0.00032 -0.00030 2.91596 D67 -2.83403 -0.00000 0.00000 -0.00783 -0.00780 -2.84183 D68 0.50738 0.00000 0.00000 -0.00282 -0.00288 0.50451 D69 0.50585 0.00000 0.00000 -0.00806 -0.00807 0.49778 D70 -2.43593 0.00000 0.00000 -0.00306 -0.00314 -2.43907 D71 -0.27011 -0.00000 0.00000 0.01227 0.01224 -0.25787 D72 2.65667 -0.00000 0.00000 0.00290 0.00278 2.65944 D73 2.74734 -0.00000 0.00000 -0.00962 -0.00966 2.73769 D74 -0.25195 -0.00000 0.00000 -0.01078 -0.01083 -0.26278 D75 -0.11168 -0.00000 0.00000 -0.00187 -0.00188 -0.11356 D76 3.01665 -0.00000 0.00000 -0.00161 -0.00162 3.01503 D77 1.20795 -0.00000 0.00000 0.00778 0.00778 1.21573 D78 -1.94690 -0.00000 0.00000 0.00804 0.00804 -1.93886 D79 -2.72911 -0.00000 0.00000 -0.00274 -0.00273 -2.73183 D80 0.39923 -0.00000 0.00000 -0.00248 -0.00246 0.39676 D81 0.00796 0.00000 0.00000 0.00429 0.00429 0.01226 D82 -3.13931 0.00000 0.00000 -0.00042 -0.00041 -3.13971 D83 -3.13319 -0.00000 0.00000 0.00235 0.00235 -3.13084 D84 0.00273 0.00000 0.00000 -0.00236 -0.00235 0.00038 D85 -3.06556 -0.00000 0.00000 -0.00854 -0.00855 -3.07412 D86 0.07737 -0.00000 0.00000 -0.00782 -0.00783 0.06954 D87 0.08194 -0.00000 0.00000 -0.00361 -0.00360 0.07834 D88 -3.05831 -0.00000 0.00000 -0.00288 -0.00288 -3.06119 D89 -3.13574 -0.00000 0.00000 0.00143 0.00144 -3.13430 D90 0.01110 -0.00000 0.00000 -0.00160 -0.00160 0.00950 D91 0.00452 -0.00000 0.00000 0.00072 0.00072 0.00524 D92 -3.13182 -0.00000 0.00000 -0.00231 -0.00232 -3.13414 D93 3.13678 0.00000 0.00000 0.00080 0.00080 3.13757 D94 -0.00375 0.00000 0.00000 -0.00205 -0.00205 -0.00580 D95 -0.00351 0.00000 0.00000 0.00150 0.00150 -0.00201 D96 3.13915 -0.00000 0.00000 -0.00135 -0.00135 3.13780 D97 -0.00230 -0.00000 0.00000 -0.00146 -0.00146 -0.00376 D98 -3.14139 -0.00000 0.00000 -0.00255 -0.00255 3.13925 D99 3.13412 -0.00000 0.00000 0.00154 0.00154 3.13566 D100 -0.00496 0.00000 0.00000 0.00045 0.00045 -0.00451 D101 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D102 -3.14109 0.00000 0.00000 -0.00004 -0.00004 -3.14113 D103 3.13812 0.00000 0.00000 0.00110 0.00109 3.13921 D104 -0.00200 0.00000 0.00000 0.00105 0.00105 -0.00095 D105 0.00197 0.00000 0.00000 0.00218 0.00218 0.00415 D106 -3.14075 0.00000 0.00000 0.00138 0.00138 -3.13936 D107 -3.14110 -0.00000 0.00000 0.00222 0.00222 -3.13888 D108 -0.00063 0.00000 0.00000 0.00142 0.00142 0.00079 D109 0.00030 -0.00000 0.00000 -0.00292 -0.00292 -0.00262 D110 3.14082 0.00000 0.00000 -0.00004 -0.00004 3.14078 D111 -3.14016 -0.00000 0.00000 -0.00212 -0.00212 3.14091 D112 0.00035 0.00000 0.00000 0.00076 0.00077 0.00112 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.364427 0.000006 NO RMS Displacement 0.053185 0.000004 NO Predicted change in Energy=-2.610291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.600565 5.271574 7.312385 2 9 0 -1.150855 7.928170 3.861038 3 9 0 3.848270 9.604070 3.891238 4 8 0 3.091702 5.603423 4.893600 5 1 0 3.235117 5.379697 3.951052 6 7 0 5.383927 7.504225 0.914544 7 7 0 4.434839 6.066509 2.369296 8 7 0 4.987908 7.095938 3.044914 9 7 0 2.037763 7.517033 8.483072 10 7 0 -0.344969 9.450091 15.460645 11 6 0 4.700533 6.358119 1.103864 12 6 0 5.538965 7.939319 2.147761 13 6 0 4.914070 7.162887 4.507182 14 6 0 3.508635 6.898027 5.051755 15 6 0 2.386855 7.989597 4.929509 16 6 0 1.026026 7.495072 4.600014 17 6 0 0.079314 8.351460 4.170676 18 6 0 0.304410 9.786490 4.280128 19 6 0 1.594393 10.170915 4.232430 20 6 0 2.617938 9.323335 4.382207 21 6 0 3.049904 7.544097 6.290493 22 6 0 2.266343 6.882238 7.366640 23 6 0 0.975236 5.513066 8.890211 24 6 0 1.306344 6.753437 9.365747 25 6 0 0.946849 7.317188 10.685675 26 6 0 0.271695 6.552391 11.652903 27 6 0 -0.064077 7.097424 12.877642 28 6 0 0.277593 8.429997 13.160342 29 6 0 0.954753 9.202608 12.209986 30 6 0 1.283066 8.648722 10.985273 31 6 0 -0.069331 8.995634 14.429318 32 1 0 4.378168 5.709312 0.304364 33 1 0 6.041566 8.843130 2.452953 34 1 0 0.795220 6.445275 4.719742 35 1 0 -0.535864 10.407544 4.583291 36 1 0 3.678821 8.331995 6.689579 37 1 0 0.406563 4.737384 9.374660 38 1 0 0.006329 5.521698 11.451823 39 1 0 -0.586476 6.505886 13.620382 40 1 0 1.216189 10.230196 12.438296 41 1 0 1.805219 9.234586 10.242292 42 1 0 5.279740 8.141664 4.809222 43 1 0 5.555744 6.384580 4.922854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.151661 0.000000 3 F 5.960448 5.272647 0.000000 4 O 2.860792 4.946708 4.193126 0.000000 5 H 3.739253 5.073417 4.269058 0.979295 0.000000 6 N 7.760858 7.180872 3.953264 4.969933 4.283851 7 N 5.753187 6.073801 3.895473 2.896650 2.100714 8 N 5.745756 6.248446 2.881972 3.039875 2.615119 9 N 2.569774 5.630233 5.358974 4.202023 5.151803 10 N 9.361584 11.726747 12.306833 11.758826 12.722258 11 C 7.023967 6.656261 4.362568 4.185691 3.348318 12 C 7.021481 6.905732 2.944411 4.357194 3.887317 13 C 4.735562 6.147071 2.733988 2.429460 2.511560 14 C 3.375874 4.918318 2.963919 1.369250 1.895174 15 C 3.699189 3.696052 2.412522 2.488358 2.913504 16 C 3.554011 2.339331 3.593786 2.816300 3.126666 17 C 4.655131 1.337298 3.981475 4.141112 4.340357 18 C 5.590980 2.397245 3.569798 5.063930 5.302561 19 C 5.787029 3.564299 2.348975 4.851914 5.072171 20 C 5.102721 4.052395 1.354097 3.784669 4.014858 21 C 2.882569 4.867867 3.261487 2.391500 3.192477 22 C 1.743686 5.006042 4.689272 2.903878 3.855177 23 C 1.714319 5.970391 7.069679 4.523327 5.433244 24 C 2.549270 6.141632 6.675159 4.950771 5.909843 25 C 3.998871 7.165845 7.733851 6.409798 7.371919 26 C 4.716618 8.039253 9.074584 7.385199 8.335202 27 C 6.089076 9.119780 10.116580 8.714121 9.670537 28 C 6.776761 9.421749 10.002223 9.178657 10.142105 29 C 6.313208 8.704178 8.816756 8.429127 9.382148 30 C 4.999604 7.562929 7.603834 7.046524 7.998581 31 C 8.204140 10.676971 11.259170 10.603261 11.566695 32 H 7.551097 6.938541 5.321240 4.767316 3.835824 33 H 7.489498 7.385849 2.730978 5.015392 4.702746 34 H 2.957694 2.592982 4.470517 2.452095 2.771180 35 H 6.196004 2.654648 4.510559 6.027861 6.316586 36 H 3.751427 5.611549 3.078571 3.318938 4.051230 37 H 2.442126 6.557949 8.099253 5.295271 6.150513 38 H 4.442870 8.046751 9.412158 7.248206 8.167423 39 H 6.789514 9.878573 11.132024 9.513157 10.457955 40 H 7.142173 9.190842 8.965047 9.046933 9.981819 41 H 4.932717 7.153007 6.681801 6.591577 7.515616 42 H 5.295241 6.503629 2.242862 3.352208 3.541949 43 H 4.753113 6.963375 3.787455 2.585066 2.709151 6 7 8 9 10 6 N 0.000000 7 N 2.254794 0.000000 8 N 2.204995 1.349840 0.000000 9 N 8.275240 6.725196 6.201149 0.000000 10 N 15.754228 14.341500 13.716122 7.622378 0.000000 11 C 1.347749 1.325499 2.096338 7.930078 15.528507 12 C 1.316878 2.185312 1.349014 7.250718 14.633386 13 C 3.639275 2.449952 1.465661 4.919987 12.363946 14 C 4.582653 2.957172 2.500966 3.784253 11.388954 15 C 5.033683 3.800947 3.334037 3.601804 10.977282 16 C 5.707370 4.317048 4.274828 4.012759 11.120028 17 C 6.281649 5.237993 5.190180 4.809216 11.351230 18 C 6.506718 5.877923 5.540756 5.081307 11.204410 19 C 5.699137 5.327809 4.730922 5.030669 11.417247 20 C 4.794219 4.237907 3.516590 4.518454 11.468508 21 C 5.860893 4.413286 3.806637 2.415071 9.962413 22 C 7.192755 5.508288 5.111741 1.304468 8.884016 23 C 9.328050 7.402532 7.264607 2.304476 7.772626 24 C 9.413458 7.694783 7.322852 1.377377 6.866335 25 C 10.733016 9.104528 8.646406 2.466068 5.386874 26 C 11.931188 10.185932 9.830340 3.754645 4.824504 27 C 13.151500 11.477299 11.054642 4.889382 3.505118 28 C 13.300047 11.803196 11.237823 5.080212 2.592213 29 C 12.251085 10.898867 10.232446 4.231307 3.509602 30 C 10.933733 9.530822 8.898669 2.848034 4.829248 31 C 14.649622 13.202706 12.601157 6.479502 1.160234 32 H 2.146062 2.096365 3.131314 8.696932 16.309945 33 H 2.142861 3.209080 2.124451 7.358758 14.503665 34 H 6.054514 4.349125 4.561474 4.105513 11.211421 35 H 7.545388 6.960908 6.621585 5.494261 10.921081 36 H 6.078126 4.936480 4.065111 2.563952 9.714557 37 H 10.198192 8.189549 8.161935 3.343979 7.733927 38 H 11.995133 10.119329 9.898004 4.113584 5.623730 39 H 14.074114 12.328568 11.969229 5.856705 3.480408 40 H 12.553796 11.361371 10.596464 4.866213 3.490039 41 H 10.139437 8.884576 8.155095 2.469599 5.648093 42 H 3.947873 3.312607 2.071592 4.939408 12.116193 43 H 4.165294 2.806823 2.086894 5.131647 12.460370 11 12 13 14 15 11 C 0.000000 12 C 2.071927 0.000000 13 C 3.503686 2.561289 0.000000 14 C 4.159082 3.693198 1.530346 0.000000 15 C 4.759242 4.204337 2.692327 1.569987 0.000000 16 C 5.197858 5.155339 3.903313 2.593044 1.484917 17 C 5.893591 5.836937 4.990072 3.827403 2.455916 18 C 6.416251 5.946394 5.308843 4.382429 2.826145 19 C 5.828674 4.988538 4.488204 3.879099 2.423234 20 C 4.886433 3.929459 3.155214 2.669036 1.460067 21 C 5.570658 4.849108 2.607803 1.470480 1.578093 22 C 6.739610 6.250133 3.907137 2.627209 2.679621 23 C 8.672897 8.495584 6.119417 4.803121 4.879859 24 C 8.940666 8.451078 6.065393 4.845773 4.730307 25 C 10.335427 9.714450 7.344143 6.203184 5.971532 26 C 11.442665 10.955155 8.543166 7.360190 7.193295 27 C 12.722812 12.133970 9.739140 8.605146 8.365158 28 C 13.008218 12.214734 9.898468 8.862039 8.508204 29 C 12.061009 11.129208 8.897744 7.941894 7.518487 30 C 10.703653 9.834508 7.573478 6.574552 6.190725 31 C 14.397076 13.542726 11.253534 10.253803 9.863636 32 H 1.078921 3.117450 4.479258 4.970599 5.527839 33 H 3.129486 1.078250 2.883456 4.117394 4.496528 34 H 5.322935 5.599140 4.186297 2.770892 2.227608 35 H 7.478242 6.994819 6.343136 5.375327 3.809019 36 H 6.011679 4.923661 2.766860 2.183505 2.210035 37 H 9.458913 9.424542 7.063500 5.742712 5.853017 38 H 11.393657 11.091462 8.660685 7.424372 7.368718 39 H 13.588139 13.084219 10.664805 9.505002 9.304481 40 H 12.474092 11.394279 9.272825 8.421380 7.922917 41 H 10.008385 9.007775 6.844588 5.941617 5.487619 42 H 4.152853 2.681700 1.087634 2.177675 2.899375 43 H 3.913664 3.180980 1.091004 2.114450 3.552180 16 17 18 19 20 16 C 0.000000 17 C 1.346847 0.000000 18 C 2.423562 1.456694 0.000000 19 C 2.760126 2.368480 1.346891 0.000000 20 C 2.433962 2.726518 2.361640 1.337337 0.000000 21 C 2.637461 3.737628 4.075245 3.640647 2.644586 22 C 3.093246 4.141968 4.670162 4.592405 3.871616 23 C 4.726173 5.579710 6.321788 6.616180 6.126885 24 C 4.831233 5.572078 6.005564 6.173579 5.758501 25 C 6.088775 6.653387 6.895013 7.085721 6.822820 26 C 7.155481 7.697882 8.050980 8.361021 8.126870 27 C 8.358563 8.797979 9.015770 9.323979 9.182610 28 C 8.643694 8.992196 8.983261 9.190885 9.128577 29 C 7.799515 8.131504 7.977876 8.061524 8.003430 30 C 6.493729 6.926480 6.871044 6.929278 6.770338 31 C 10.003335 10.279922 10.186814 10.398355 10.405443 32 H 5.733970 6.356844 7.001827 6.563917 5.726113 33 H 5.619855 6.224207 6.094543 4.970603 3.959020 34 H 1.081518 2.108919 3.405565 3.841425 3.423370 35 H 3.304886 2.185446 1.087969 2.171887 3.341020 36 H 3.479086 4.393370 4.394047 3.709993 2.726205 37 H 5.548497 6.344296 7.173434 7.574743 7.130618 38 H 7.202866 7.812042 8.349282 8.732515 8.441115 39 H 9.216598 9.651237 9.939636 10.311269 10.175960 40 H 8.303958 8.554278 8.220943 8.214791 8.227264 41 H 5.955531 6.373633 6.172878 6.086017 5.916840 42 H 4.307660 5.243681 5.266811 4.246449 2.943447 43 H 4.675015 5.867340 6.289880 5.523162 4.190380 21 22 23 24 25 21 C 0.000000 22 C 1.486646 0.000000 23 C 3.897161 2.421334 0.000000 24 C 3.622476 2.221400 1.369046 0.000000 25 C 4.877700 3.598089 2.545458 1.479616 0.000000 26 C 6.120243 4.739143 3.034409 2.518333 1.405802 27 C 7.299790 5.987346 4.414745 3.785471 2.423838 28 C 7.460922 6.318043 5.218162 4.274123 2.794677 29 C 6.494669 5.528326 4.963270 3.769848 2.424540 30 C 5.136427 4.145095 3.783700 2.493093 1.405626 31 C 8.836123 7.733256 6.625791 5.706109 4.226661 32 H 6.400348 7.464000 9.237707 9.624706 11.051282 33 H 5.036293 6.499363 8.842811 8.635732 9.801141 34 H 2.959437 3.059610 4.277175 4.684184 6.031218 35 H 4.896080 5.294070 6.692450 6.294292 6.999131 36 H 1.084246 2.134314 4.483136 3.909267 4.945936 37 H 4.937304 3.477259 1.076923 2.207749 2.943817 38 H 6.323984 4.862865 2.738743 2.749352 2.166875 39 H 8.247934 6.884004 5.079287 4.663257 3.409076 40 H 6.955079 6.167118 5.907476 4.640747 3.410255 41 H 4.474786 3.743735 4.045579 2.678303 2.147045 42 H 2.742885 4.148144 6.487893 6.202981 7.347544 43 H 3.081258 4.127942 6.122133 6.158957 7.437861 26 27 28 29 30 26 C 0.000000 27 C 1.381951 0.000000 28 C 2.407864 1.404425 0.000000 29 C 2.792948 2.432197 1.399518 0.000000 30 C 2.421406 2.793275 2.406188 1.383655 0.000000 31 C 3.714056 2.451719 1.431992 2.452961 3.716284 32 H 12.098068 13.407003 13.765646 12.871159 11.502244 33 H 11.098558 12.206577 12.167261 11.009296 9.771469 34 H 6.953724 8.228914 8.686241 7.983239 6.659584 35 H 8.092823 8.942916 8.839582 7.863860 6.883847 36 H 6.277745 7.336592 7.310864 6.217187 4.928788 37 H 2.915962 4.249962 5.289935 5.317689 4.319827 38 H 1.083135 2.126224 3.383907 3.876006 3.409693 39 H 2.146996 1.083734 2.158808 3.411292 3.876948 40 H 3.877520 3.412678 2.154769 1.084625 2.148675 41 H 3.396423 3.873862 3.390578 2.143860 1.080695 42 H 8.627994 9.733768 9.738882 8.637270 7.373881 43 H 8.558207 9.765715 9.994940 9.067122 7.754679 31 32 33 34 35 31 C 0.000000 32 H 15.168866 0.000000 33 H 13.446176 4.147787 0.000000 34 H 10.076093 5.733648 6.197757 0.000000 35 H 9.957680 8.033076 7.088604 4.182102 0.000000 36 H 8.625115 6.938193 4.877789 3.969273 5.148584 37 H 6.626367 9.949300 9.824482 4.973551 7.483055 38 H 4.575963 11.975560 11.332946 6.840779 8.446431 39 H 2.668456 14.233712 13.194890 9.007450 9.843501 40 H 2.672242 13.329246 11.176551 8.606911 8.049984 41 H 4.593715 10.854034 8.875454 6.268885 6.235447 42 H 11.040293 5.198357 2.573798 4.795484 6.245519 43 H 11.350415 4.813847 3.518651 4.765242 7.308025 36 37 38 39 40 36 H 0.000000 37 H 5.553247 0.000000 38 H 6.638067 2.256090 0.000000 39 H 8.340471 4.705304 2.454117 0.000000 40 H 6.535707 6.341320 4.960529 4.303186 0.000000 41 H 4.116652 4.788930 4.299362 4.957570 2.482061 42 H 2.476875 7.495345 8.876781 10.710966 8.892535 43 H 3.230570 7.003277 8.612085 10.648407 9.492227 41 42 43 41 H 0.000000 42 H 6.541026 0.000000 43 H 7.105308 1.782256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3229167 0.0631166 0.0613520 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2854.2659749739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.016460 -0.001694 0.002209 Rot= 1.000000 -0.000007 -0.000313 0.000158 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2850 1708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2743 1296. Error on total polarization charges = 0.01016 SCF Done: E(RM062X) = -1754.22155490 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000438889 0.001930439 0.000095236 2 9 -0.003230912 -0.002636957 -0.000902176 3 9 -0.002564100 -0.000402466 0.000834921 4 8 -0.000755265 -0.004926688 -0.007982281 5 1 -0.001267039 -0.002069547 0.002262797 6 7 0.000788966 0.001182972 0.002422230 7 7 -0.001992133 -0.003655020 0.000599272 8 7 -0.004026665 0.002332668 -0.007142723 9 7 0.001350878 -0.000984797 -0.003325768 10 7 0.000969844 -0.001898948 -0.004667218 11 6 -0.007140909 -0.009980534 0.004810286 12 6 0.004156194 0.007685575 0.013345059 13 6 -0.001226715 0.001071287 -0.000585240 14 6 0.005880367 0.010338303 -0.005004856 15 6 -0.003948380 -0.008523179 0.002240152 16 6 0.001147349 0.001726190 0.000430506 17 6 0.002358711 0.003814597 0.000776960 18 6 0.002499135 -0.004393103 0.000581989 19 6 0.001822034 -0.001999041 0.000892647 20 6 0.001693716 0.008751263 -0.004360342 21 6 -0.001571000 -0.001714908 0.001922583 22 6 0.001804947 0.004111305 0.000821251 23 6 0.000536642 0.000875750 0.000617049 24 6 -0.000826536 -0.000297712 -0.000041991 25 6 0.000027213 0.001526679 0.001157731 26 6 0.002269301 0.000774730 -0.005132575 27 6 0.000498213 0.004819573 0.002583004 28 6 -0.000007229 -0.004219281 -0.003916334 29 6 -0.001083810 0.000964659 0.002948318 30 6 -0.000719330 -0.006444187 -0.002713203 31 6 -0.001565276 0.003575247 0.008212511 32 1 -0.000253402 -0.000506385 -0.001193066 33 1 0.000706811 0.001995739 0.000217826 34 1 -0.000075826 -0.001168641 0.000147312 35 1 0.000557062 0.001417038 -0.000196284 36 1 0.000565326 0.000679406 0.000180913 37 1 -0.001170656 -0.002022899 0.000869177 38 1 0.000026267 -0.000995166 -0.000701034 39 1 -0.000070555 -0.000251601 0.000069608 40 1 -0.000029547 -0.000190576 -0.000218659 41 1 0.000894385 0.001228679 -0.001259579 42 1 0.000861180 -0.000892042 0.000050229 43 1 0.001671855 -0.000628423 0.000253761 ------------------------------------------------------------------- Cartesian Forces: Max 0.013345059 RMS 0.003315031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018897527 RMS 0.002849219 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 36 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00111 0.00154 0.00506 0.00857 Eigenvalues --- 0.01408 0.01545 0.01567 0.01734 0.01782 Eigenvalues --- 0.01814 0.01866 0.01932 0.01984 0.02078 Eigenvalues --- 0.02099 0.02144 0.02147 0.02175 0.02184 Eigenvalues --- 0.02199 0.02206 0.02224 0.02264 0.02412 Eigenvalues --- 0.02468 0.02518 0.02546 0.02596 0.02966 Eigenvalues --- 0.03043 0.03402 0.04463 0.05081 0.05772 Eigenvalues --- 0.05830 0.06238 0.06385 0.06657 0.07209 Eigenvalues --- 0.08123 0.08579 0.09500 0.10467 0.12997 Eigenvalues --- 0.13490 0.14707 0.15762 0.15851 0.15973 Eigenvalues --- 0.15976 0.16001 0.16005 0.16049 0.16089 Eigenvalues --- 0.16586 0.17021 0.17989 0.19965 0.21061 Eigenvalues --- 0.21999 0.22457 0.22807 0.22891 0.23664 Eigenvalues --- 0.23845 0.24129 0.24530 0.24671 0.25011 Eigenvalues --- 0.25272 0.25580 0.26134 0.27884 0.28551 Eigenvalues --- 0.29436 0.30281 0.30895 0.31876 0.32782 Eigenvalues --- 0.33173 0.33917 0.34210 0.34949 0.34993 Eigenvalues --- 0.35017 0.35248 0.35318 0.35421 0.35436 Eigenvalues --- 0.35452 0.35494 0.35672 0.35695 0.35947 Eigenvalues --- 0.36156 0.36894 0.39750 0.39829 0.42199 Eigenvalues --- 0.42525 0.44292 0.45658 0.45910 0.46203 Eigenvalues --- 0.46831 0.47738 0.48505 0.48724 0.49464 Eigenvalues --- 0.50690 0.51436 0.51939 0.52571 0.53494 Eigenvalues --- 0.55028 0.56417 0.57578 0.58760 0.62084 Eigenvalues --- 0.64864 0.68224 1.29531 RFO step: Lambda=-2.90980235D-07 EMin= 1.45241021D-08 Quartic linear search produced a step of -0.99999. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.11606807 RMS(Int)= 0.00727057 Iteration 2 RMS(Cart)= 0.02414066 RMS(Int)= 0.00022615 Iteration 3 RMS(Cart)= 0.00043787 RMS(Int)= 0.00002508 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29509 -0.00081 0.00004 0.00100 0.00103 3.29612 R2 3.23959 -0.00125 -0.00056 -0.00039 -0.00094 3.23865 R3 2.52713 0.00402 0.00861 -0.00078 0.00783 2.53495 R4 2.55887 -0.00272 -0.00905 0.00026 -0.00879 2.55008 R5 1.85060 -0.00189 -0.00256 -0.00014 -0.00270 1.84790 R6 2.58751 0.00789 0.01876 0.00007 0.01883 2.60634 R7 2.54688 0.00964 0.01421 0.00048 0.01469 2.56156 R8 2.48854 0.00304 0.01020 -0.00008 0.01013 2.49867 R9 2.55083 0.00256 0.00101 0.00002 0.00103 2.55186 R10 2.50483 -0.00667 -0.00882 -0.00036 -0.00919 2.49564 R11 2.54927 -0.00740 -0.01527 -0.00003 -0.01529 2.53398 R12 2.76970 -0.01338 -0.02024 0.00046 -0.01977 2.74993 R13 2.46509 -0.00504 -0.00762 -0.00084 -0.00848 2.45661 R14 2.60287 0.00022 0.00096 0.00065 0.00161 2.60448 R15 2.19252 -0.00512 -0.00415 0.00007 -0.00408 2.18844 R16 2.03887 0.00126 0.00271 -0.00001 0.00270 2.04157 R17 2.03760 0.00206 0.00401 0.00010 0.00411 2.04171 R18 2.89194 -0.01072 -0.02619 -0.00014 -0.02633 2.86561 R19 2.05533 -0.00050 -0.00116 0.00005 -0.00111 2.05422 R20 2.06170 0.00153 0.00436 0.00016 0.00453 2.06623 R21 2.96684 -0.00142 -0.01683 -0.00232 -0.01914 2.94770 R22 2.77880 -0.00188 -0.00146 0.00096 -0.00050 2.77831 R23 2.80609 -0.00194 -0.00660 0.00059 -0.00600 2.80008 R24 2.75913 0.00575 0.02206 0.00143 0.02350 2.78263 R25 2.98216 -0.00146 -0.00138 0.00002 -0.00136 2.98080 R26 2.54517 -0.00079 -0.00041 -0.00023 -0.00064 2.54454 R27 2.04377 0.00117 0.00279 0.00019 0.00299 2.04676 R28 2.75275 -0.00118 -0.00713 0.00008 -0.00706 2.74569 R29 2.54526 -0.00092 -0.00137 -0.00014 -0.00151 2.54374 R30 2.05596 0.00032 0.00119 0.00010 0.00129 2.05725 R31 2.52720 -0.00480 -0.00852 -0.00029 -0.00881 2.51839 R32 2.80935 -0.00622 -0.01664 0.00027 -0.01638 2.79298 R33 2.04893 0.00089 0.00237 0.00022 0.00260 2.05153 R34 2.58712 -0.00082 -0.00154 0.00026 -0.00127 2.58586 R35 2.03509 0.00247 0.00604 -0.00021 0.00583 2.04092 R36 2.79607 -0.00396 -0.00827 0.00086 -0.00741 2.78866 R37 2.65658 -0.00393 -0.00825 0.00023 -0.00802 2.64856 R38 2.65625 -0.00437 -0.00914 0.00026 -0.00889 2.64736 R39 2.61151 0.00306 0.00694 -0.00010 0.00685 2.61836 R40 2.04683 0.00107 0.00252 -0.00048 0.00204 2.04887 R41 2.65398 -0.00296 -0.00788 -0.00021 -0.00809 2.64589 R42 2.04796 0.00022 0.00063 0.00014 0.00077 2.04873 R43 2.64470 -0.00052 -0.00094 -0.00035 -0.00130 2.64341 R44 2.70607 0.00395 0.01125 0.00023 0.01148 2.71755 R45 2.61473 0.00280 0.00605 0.00017 0.00621 2.62094 R46 2.04964 -0.00023 -0.00075 -0.00005 -0.00080 2.04884 R47 2.04222 0.00196 0.00505 -0.00031 0.00474 2.04695 A1 1.55131 0.00052 0.00236 -0.00019 0.00218 1.55349 A2 1.85728 0.00505 0.01303 -0.00002 0.01301 1.87028 A3 1.78147 0.00533 0.01332 -0.00044 0.01288 1.79435 A4 1.80074 -0.00329 -0.00574 0.00030 -0.00543 1.79531 A5 1.88734 0.01138 0.02486 -0.00042 0.02442 1.91176 A6 2.11012 -0.00899 -0.01265 -0.00008 -0.01278 2.09733 A7 2.28567 -0.00239 -0.01218 0.00062 -0.01161 2.27407 A8 1.95167 -0.00128 -0.00211 0.00187 -0.00023 1.95144 A9 2.00736 -0.00326 -0.00879 0.00004 -0.00876 1.99861 A10 2.16372 0.00125 -0.00409 -0.00144 -0.00553 2.15820 A11 2.11210 0.00202 0.01289 0.00140 0.01429 2.12638 A12 1.94781 -0.01015 -0.02361 0.00054 -0.02309 1.92471 A13 2.21041 0.00471 0.00656 0.00009 0.00661 2.21701 A14 2.12494 0.00544 0.01708 -0.00057 0.01645 2.14139 A15 1.97511 -0.01890 -0.05107 -0.00001 -0.05108 1.92403 A16 1.87678 0.00634 0.01144 -0.00018 0.01125 1.88803 A17 1.89431 0.00442 0.00986 -0.00127 0.00862 1.90293 A18 1.94517 0.00591 0.01803 -0.00064 0.01737 1.96255 A19 1.85573 0.00520 0.01750 0.00143 0.01891 1.87464 A20 1.91606 -0.00293 -0.00566 0.00068 -0.00499 1.91106 A21 1.98469 -0.00119 -0.00519 -0.00081 -0.00599 1.97870 A22 2.01618 -0.00093 -0.01050 -0.00033 -0.01082 2.00536 A23 2.00173 0.00154 0.00034 0.00077 0.00112 2.00285 A24 2.10384 0.00166 0.01347 0.00060 0.01407 2.11791 A25 2.10624 -0.00042 0.00236 0.00003 0.00238 2.10863 A26 2.02699 -0.00042 0.00485 0.00088 0.00573 2.03272 A27 2.15462 0.00010 -0.00731 -0.00004 -0.00735 2.14727 A28 1.94559 0.00042 0.00205 -0.00012 0.00193 1.94752 A29 2.07419 0.00047 0.00229 -0.00083 0.00146 2.07565 A30 2.11140 -0.00069 -0.00478 -0.00029 -0.00507 2.10634 A31 2.09803 -0.00014 0.00204 0.00078 0.00281 2.10084 A32 2.08780 -0.00011 -0.00239 -0.00083 -0.00321 2.08459 A33 2.09726 0.00025 0.00034 0.00006 0.00041 2.09767 A34 2.11665 -0.00131 -0.00702 0.00045 -0.00655 2.11009 A35 2.06163 0.00237 0.01262 0.00153 0.01416 2.07579 A36 2.08727 -0.00106 -0.00551 -0.00196 -0.00748 2.07980 A37 2.01142 0.00206 0.00639 0.00024 0.00660 2.01803 A38 2.05323 0.00049 0.01194 0.00102 0.01298 2.06621 A39 2.19770 -0.00240 -0.01691 -0.00132 -0.01822 2.17948 A40 2.15096 -0.00003 0.00199 -0.00009 0.00185 2.15281 A41 2.05907 0.00094 0.00150 -0.00042 0.00109 2.06016 A42 2.12163 0.00040 0.00720 0.00065 0.00786 2.12949 A43 2.09416 -0.00137 -0.00884 -0.00024 -0.00911 2.08504 A44 2.18783 -0.00155 -0.00397 -0.00034 -0.00429 2.18354 A45 2.03576 0.00076 -0.00366 0.00013 -0.00353 2.03223 A46 2.12765 -0.00151 0.00062 0.00242 0.00303 2.13068 A47 1.93479 0.00121 0.00024 -0.00053 -0.00030 1.93449 A48 1.94207 0.00075 0.00752 -0.00038 0.00712 1.94919 A49 1.99241 0.00110 0.00044 -0.00092 -0.00048 1.99192 A50 2.20181 -0.00294 -0.00943 0.00063 -0.00880 2.19301 A51 2.08891 0.00184 0.00899 0.00031 0.00930 2.09821 A52 1.93810 -0.00231 -0.00595 0.00131 -0.00467 1.93343 A53 2.10039 0.00080 -0.00051 -0.00476 -0.00537 2.09502 A54 2.24469 0.00151 0.00645 0.00342 0.00978 2.25447 A55 1.99118 0.00198 0.00530 -0.00202 0.00326 1.99444 A56 2.08228 -0.00113 -0.00392 -0.00191 -0.00588 2.07639 A57 2.20968 -0.00085 -0.00135 0.00405 0.00264 2.21232 A58 2.12137 -0.00117 -0.00477 0.00203 -0.00273 2.11864 A59 2.08628 -0.00006 0.00119 -0.00019 0.00101 2.08728 A60 2.07554 0.00122 0.00358 -0.00184 0.00172 2.07726 A61 2.10817 -0.00032 -0.00155 0.00092 -0.00066 2.10751 A62 2.10322 -0.00043 -0.00191 0.00186 -0.00006 2.10316 A63 2.07179 0.00075 0.00345 -0.00276 0.00068 2.07247 A64 2.08690 0.00019 0.00020 0.00053 0.00072 2.08763 A65 2.10509 -0.00025 -0.00284 -0.00020 -0.00305 2.10204 A66 2.09119 0.00006 0.00264 -0.00032 0.00232 2.09351 A67 2.09999 -0.00064 0.00004 -0.00091 -0.00088 2.09911 A68 2.08774 0.00067 0.00315 0.00016 0.00331 2.09106 A69 2.09545 -0.00003 -0.00318 0.00075 -0.00244 2.09302 A70 2.08848 -0.00016 -0.00119 0.00025 -0.00095 2.08753 A71 2.09060 0.00025 0.00277 -0.00031 0.00247 2.09307 A72 2.10410 -0.00009 -0.00158 0.00007 -0.00151 2.10258 A73 2.10727 -0.00029 -0.00107 0.00111 0.00002 2.10729 A74 2.07439 0.00033 0.00396 -0.00056 0.00340 2.07779 A75 2.10152 -0.00005 -0.00288 -0.00055 -0.00342 2.09810 A76 3.13993 0.00005 0.00176 0.00115 0.00291 3.14284 A77 3.14919 -0.00052 -0.00755 0.00014 -0.00741 3.14178 D1 0.01059 -0.00011 -0.00202 0.00024 -0.00180 0.00879 D2 3.13981 -0.00006 -0.00221 0.00246 0.00023 3.14004 D3 -0.01243 0.00021 0.00349 0.00318 0.00668 -0.00575 D4 3.13052 0.00011 0.00173 0.02590 0.02749 -3.12518 D5 -0.89246 -0.00006 -0.00579 -0.00315 -0.00895 -0.90141 D6 1.64804 -0.00014 -0.00408 -0.00371 -0.00779 1.64025 D7 2.86666 0.00019 -0.00317 -0.00315 -0.00632 2.86034 D8 -0.00399 -0.00027 -0.00273 -0.00051 -0.00324 -0.00723 D9 3.13386 0.00000 0.00072 0.00032 0.00104 3.13490 D10 0.00855 0.00006 -0.00307 -0.00141 -0.00449 0.00407 D11 3.14156 0.00043 0.01019 0.00624 0.01639 -3.12523 D12 0.00713 -0.00019 -0.00845 -0.00285 -0.01137 -0.00424 D13 3.13909 -0.00045 -0.00538 0.00974 0.00441 -3.13969 D14 -0.00199 0.00033 0.00706 0.00213 0.00920 0.00722 D15 -3.13996 0.00007 0.00373 0.00134 0.00506 -3.13490 D16 -0.01039 0.00010 0.00758 0.00280 0.01043 0.00004 D17 3.13931 -0.00025 -0.00496 -0.00442 -0.00934 3.12998 D18 -3.14103 0.00043 0.00407 -0.01149 -0.00749 3.13467 D19 0.00867 0.00009 -0.00847 -0.01871 -0.02725 -0.01858 D20 -0.83035 0.00082 0.00308 -0.00108 0.00205 -0.82830 D21 -2.98628 0.00123 0.00567 -0.00014 0.00559 -2.98069 D22 1.22515 -0.00121 0.00047 -0.00015 0.00039 1.22555 D23 2.29912 0.00056 0.00710 0.01474 0.02177 2.32089 D24 0.14319 0.00097 0.00969 0.01569 0.02531 0.16850 D25 -1.92857 -0.00147 0.00449 0.01567 0.02012 -1.90845 D26 -0.00564 0.00002 0.00001 -0.00360 -0.00356 -0.00921 D27 -3.13574 0.00001 0.00033 -0.00567 -0.00534 -3.14108 D28 -0.00431 0.00013 0.00277 0.00619 0.00896 0.00465 D29 -3.13635 -0.00003 -0.00157 -0.00668 -0.00822 3.13862 D30 1.20473 -0.00111 0.00335 0.00301 0.00634 1.21107 D31 -1.30260 0.00003 0.01115 0.00399 0.01513 -1.28747 D32 -2.59507 -0.00065 -0.00048 0.00327 0.00278 -2.59229 D33 -2.96063 -0.00208 -0.00543 0.00229 -0.00314 -2.96377 D34 0.81523 -0.00095 0.00237 0.00328 0.00564 0.82087 D35 -0.47725 -0.00162 -0.00926 0.00255 -0.00670 -0.48395 D36 -0.87316 0.00089 0.00934 0.00364 0.01300 -0.86016 D37 2.90270 0.00202 0.01714 0.00463 0.02178 2.92448 D38 1.61022 0.00135 0.00552 0.00390 0.00944 1.61966 D39 -0.04473 0.00147 0.00492 0.00246 0.00738 -0.03735 D40 -2.56470 0.00118 0.00465 0.00118 0.00582 -2.55887 D41 2.45186 0.00026 -0.00101 0.00131 0.00030 2.45215 D42 -0.06811 -0.00004 -0.00128 0.00002 -0.00126 -0.06937 D43 0.06420 0.00032 0.00985 0.00311 0.01297 0.07717 D44 2.65775 0.00052 0.01188 0.00174 0.01362 2.67137 D45 -2.41322 0.00081 0.01564 0.00341 0.01904 -2.39418 D46 0.18032 0.00102 0.01766 0.00203 0.01970 0.20002 D47 -2.87052 -0.00019 0.00095 -0.00251 -0.00156 -2.87209 D48 0.28574 -0.00010 0.00140 -0.00345 -0.00206 0.28368 D49 -0.27829 0.00000 -0.00226 -0.00141 -0.00365 -0.28194 D50 2.87797 0.00009 -0.00181 -0.00235 -0.00414 2.87383 D51 2.30473 0.00008 -0.00460 -0.00352 -0.00812 2.29661 D52 -0.82219 0.00017 -0.00416 -0.00446 -0.00861 -0.83081 D53 0.06287 0.00029 -0.00169 -0.00120 -0.00290 0.05996 D54 3.06833 0.00013 -0.00232 -0.00127 -0.00359 3.06474 D55 -2.48216 0.00026 -0.00302 -0.00274 -0.00578 -2.48794 D56 0.52330 0.00011 -0.00365 -0.00281 -0.00647 0.51684 D57 1.23158 -0.00025 -0.00327 -0.00039 -0.00366 1.22792 D58 -2.04614 -0.00041 -0.00389 -0.00046 -0.00435 -2.05048 D59 -0.22044 0.00051 0.01365 0.00350 0.01716 -0.20329 D60 -2.55898 -0.00051 0.00030 0.00205 0.00235 -2.55663 D61 2.30829 0.00100 0.01359 0.00122 0.01481 2.32310 D62 -0.03025 -0.00002 0.00024 -0.00024 0.00000 -0.03025 D63 3.13513 0.00005 -0.00124 -0.00050 -0.00175 3.13338 D64 -0.21089 0.00035 0.00077 -0.00018 0.00061 -0.21028 D65 -0.02122 -0.00004 -0.00171 0.00043 -0.00128 -0.02249 D66 2.91596 0.00026 0.00030 0.00076 0.00108 2.91704 D67 -2.84183 0.00038 0.00780 0.00648 0.01428 -2.82755 D68 0.50451 -0.00007 0.00287 0.00698 0.00984 0.51434 D69 0.49778 0.00051 0.00807 0.00627 0.01433 0.51211 D70 -2.43907 0.00006 0.00314 0.00677 0.00988 -2.42919 D71 -0.25787 -0.00016 -0.01224 -0.01105 -0.02333 -0.28120 D72 2.65944 0.00079 -0.00278 -0.01125 -0.01406 2.64538 D73 2.73769 -0.00001 0.00966 0.00917 0.01880 2.75649 D74 -0.26278 0.00011 0.01084 0.00933 0.02013 -0.24266 D75 -0.11356 0.00052 0.00189 -0.00594 -0.00405 -0.11761 D76 3.01503 0.00057 0.00162 -0.00361 -0.00197 3.01306 D77 1.21573 -0.00092 -0.00777 -0.00617 -0.01396 1.20177 D78 -1.93886 -0.00088 -0.00804 -0.00385 -0.01189 -1.95075 D79 -2.73183 0.00028 0.00273 -0.00476 -0.00203 -2.73386 D80 0.39676 0.00032 0.00247 -0.00244 0.00005 0.39681 D81 0.01226 -0.00023 -0.00429 -0.00595 -0.01024 0.00201 D82 -3.13971 -0.00006 0.00041 0.00799 0.00846 -3.13126 D83 -3.13084 -0.00012 -0.00235 -0.03105 -0.03349 3.11886 D84 0.00038 0.00005 0.00235 -0.01712 -0.01479 -0.01441 D85 -3.07412 0.00010 0.00857 -0.23132 -0.22275 2.98632 D86 0.06954 0.00008 0.00784 -0.23174 -0.22390 -0.15436 D87 0.07834 -0.00009 0.00362 -0.24591 -0.24229 -0.16395 D88 -3.06119 -0.00012 0.00290 -0.24633 -0.24343 2.97856 D89 -3.13430 -0.00005 -0.00144 -0.01452 -0.01596 3.13293 D90 0.00950 0.00002 0.00160 -0.02977 -0.02817 -0.01866 D91 0.00524 -0.00003 -0.00072 -0.01410 -0.01482 -0.00958 D92 -3.13414 0.00005 0.00232 -0.02935 -0.02703 3.12202 D93 3.13757 -0.00001 -0.00080 0.01171 0.01091 -3.13470 D94 -0.00580 0.00006 0.00205 0.00990 0.01195 0.00615 D95 -0.00201 -0.00004 -0.00150 0.01129 0.00980 0.00779 D96 3.13780 0.00003 0.00135 0.00949 0.01084 -3.13454 D97 -0.00376 0.00004 0.00146 0.00689 0.00833 0.00457 D98 3.13925 0.00006 0.00255 -0.00020 0.00236 -3.14158 D99 3.13566 -0.00003 -0.00154 0.02187 0.02033 -3.12720 D100 -0.00451 -0.00001 -0.00045 0.01479 0.01435 0.00984 D101 -0.00097 0.00001 -0.00000 0.00331 0.00331 0.00234 D102 -3.14113 0.00002 0.00004 -0.00008 -0.00005 -3.14118 D103 3.13921 -0.00001 -0.00109 0.01033 0.00925 -3.13472 D104 -0.00095 -0.00000 -0.00105 0.00694 0.00590 0.00495 D105 0.00415 -0.00007 -0.00218 -0.00607 -0.00824 -0.00409 D106 -3.13936 -0.00004 -0.00138 -0.00410 -0.00547 3.13835 D107 -3.13888 -0.00008 -0.00222 -0.00266 -0.00488 3.13942 D108 0.00079 -0.00004 -0.00142 -0.00070 -0.00211 -0.00132 D109 -0.00262 0.00008 0.00292 -0.00135 0.00158 -0.00104 D110 3.14078 0.00001 0.00004 0.00048 0.00052 3.14130 D111 3.14091 0.00004 0.00212 -0.00333 -0.00120 3.13970 D112 0.00112 -0.00003 -0.00077 -0.00150 -0.00226 -0.00114 Item Value Threshold Converged? Maximum Force 0.018898 0.000002 NO RMS Force 0.002849 0.000001 NO Maximum Displacement 0.672425 0.000006 NO RMS Displacement 0.136319 0.000004 NO Predicted change in Energy=-5.506993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704126 5.290834 7.319506 2 9 0 -1.134735 7.780661 3.836573 3 9 0 3.812184 9.638270 3.855523 4 8 0 3.163368 5.632730 4.920232 5 1 0 3.310612 5.391083 3.984204 6 7 0 5.265697 7.484820 0.948105 7 7 0 4.382137 6.078403 2.467388 8 7 0 4.952303 7.136703 3.082574 9 7 0 2.044616 7.556277 8.476208 10 7 0 -0.344723 9.415140 15.465823 11 6 0 4.590592 6.334252 1.188651 12 6 0 5.472747 7.962768 2.163427 13 6 0 4.938152 7.233473 4.534482 14 6 0 3.546431 6.949682 5.065602 15 6 0 2.393232 7.989377 4.916214 16 6 0 1.053118 7.447048 4.591364 17 6 0 0.079448 8.261786 4.142745 18 6 0 0.264249 9.700354 4.229111 19 6 0 1.538654 10.128612 4.162454 20 6 0 2.590311 9.329006 4.337579 21 6 0 3.060897 7.600341 6.291342 22 6 0 2.304845 6.927622 7.368496 23 6 0 1.061186 5.511312 8.892783 24 6 0 1.334376 6.769244 9.356924 25 6 0 0.957217 7.327303 10.669933 26 6 0 0.083072 6.646811 11.528512 27 6 0 -0.254153 7.178238 12.762887 28 6 0 0.280286 8.411712 13.154448 29 6 0 1.147534 9.106153 12.304528 30 6 0 1.479602 8.563393 11.072153 31 6 0 -0.066461 8.966950 14.434885 32 1 0 4.244606 5.669238 0.410699 33 1 0 5.972205 8.884827 2.423555 34 1 0 0.858352 6.390700 4.730283 35 1 0 -0.583867 10.314096 4.527737 36 1 0 3.661748 8.419416 6.674314 37 1 0 0.543467 4.700529 9.383718 38 1 0 -0.349503 5.697291 11.233865 39 1 0 -0.930826 6.647498 13.423028 40 1 0 1.555745 10.062304 12.612141 41 1 0 2.150034 9.092852 10.406182 42 1 0 5.294639 8.222216 4.811918 43 1 0 5.607481 6.474674 4.948904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137041 0.000000 3 F 5.945022 5.284229 0.000000 4 O 2.828922 4.925608 4.195106 0.000000 5 H 3.703389 5.049057 4.278636 0.977866 0.000000 6 N 7.621884 7.028250 3.899118 4.860845 4.174205 7 N 5.597772 5.933652 3.863213 2.774971 1.980228 8 N 5.648847 6.167270 2.855724 2.973080 2.560326 9 N 2.566344 5.628928 5.367468 4.194831 5.144794 10 N 9.357893 11.770093 12.334047 11.739796 12.703624 11 C 6.856223 6.471705 4.316788 4.056329 3.216059 12 C 6.922925 6.818460 2.903096 4.285124 3.821468 13 C 4.689257 6.137300 2.740774 2.420958 2.519145 14 C 3.350515 4.910636 2.960307 1.379215 1.911613 15 C 3.678697 3.695367 2.420194 2.479297 2.908842 16 C 3.537772 2.338313 3.599356 2.802331 3.113183 17 C 4.643053 1.341440 3.988800 4.126377 4.325099 18 C 5.573837 2.407584 3.568090 5.042629 5.283003 19 C 5.779140 3.572965 2.345971 4.840133 5.061204 20 C 5.097455 4.065014 1.349443 3.785543 4.018824 21 C 2.869107 4.864333 3.263556 2.400404 3.204070 22 C 1.744230 5.003285 4.686220 2.899621 3.850448 23 C 1.713821 5.961314 7.069212 4.496118 5.400789 24 C 2.544305 6.131374 6.681037 4.931645 5.888205 25 C 3.991296 7.160769 7.741291 6.387311 7.347543 26 C 4.709801 7.869854 9.040458 7.361111 8.301232 27 C 6.085026 8.989851 10.095939 8.693405 9.641927 28 C 6.768585 9.445809 10.022413 9.156267 10.119311 29 C 6.302134 8.869721 8.875201 8.405717 9.365279 30 C 4.984217 7.733114 7.660029 7.019259 7.978419 31 C 8.202281 10.717868 11.287934 10.586663 11.550245 32 H 7.370810 6.718037 5.273236 4.637488 3.704005 33 H 7.423182 7.329693 2.698870 4.969819 4.661110 34 H 2.937535 2.589035 4.476275 2.433865 2.751262 35 H 6.185632 2.683180 4.498208 6.009244 6.300670 36 H 3.746543 5.609548 3.074706 3.330286 4.065807 37 H 2.440607 6.563109 8.101033 5.258858 6.106448 38 H 4.439010 7.725086 9.342959 7.225399 8.126979 39 H 6.785019 9.655348 11.089545 9.491560 10.424000 40 H 7.127477 9.458074 9.052606 9.020590 9.967003 41 H 4.917493 7.461321 6.780218 6.564673 7.502788 42 H 5.269989 6.517907 2.262205 3.355516 3.554826 43 H 4.717776 6.957037 3.798278 2.585224 2.716694 6 7 8 9 10 6 N 0.000000 7 N 2.250979 0.000000 8 N 2.185260 1.350385 0.000000 9 N 8.188577 6.614683 6.141821 0.000000 10 N 15.683337 14.228012 13.659963 7.617022 0.000000 11 C 1.355520 1.320637 2.088470 7.815614 15.417096 12 C 1.322237 2.198330 1.340925 7.195035 14.591301 13 C 3.610064 2.432327 1.455198 4.900404 12.335422 14 C 4.493999 2.865004 2.438001 3.775664 11.374715 15 C 4.924584 3.688403 3.261615 3.603146 10.991971 16 C 5.569612 4.179333 4.192422 4.010862 11.139174 17 C 6.140568 5.107555 5.112190 4.810252 11.389566 18 C 6.378720 5.760139 5.464861 5.079824 11.256815 19 C 5.586817 5.230950 4.665904 5.047908 11.481389 20 C 4.695449 4.156281 3.458358 4.535262 11.509111 21 C 5.781407 4.322568 3.753473 2.410064 9.953032 22 C 7.092145 5.390470 5.042010 1.299982 8.875509 23 C 9.202747 7.255068 7.179220 2.307065 7.773114 24 C 9.309972 7.565171 7.252026 1.378232 6.865768 25 C 10.634931 8.976167 8.577007 2.459125 5.390238 26 C 11.811303 10.045348 9.761315 3.740501 4.832087 27 C 13.044225 11.344696 10.991695 4.878819 3.509672 28 C 13.217725 11.682584 11.175689 5.072530 2.596142 29 C 12.188369 10.788848 10.168551 4.226453 3.509428 30 C 10.862513 9.414981 8.827710 2.841207 4.833008 31 C 14.578128 13.090252 12.546423 6.477073 1.158075 32 H 2.151226 2.101500 3.129410 8.570490 16.178704 33 H 2.153167 3.225873 2.128485 7.336594 14.501226 34 H 5.909878 4.199438 4.475701 4.098505 11.218130 35 H 7.418622 6.844510 6.544730 5.486794 10.977569 36 H 6.019600 4.868010 4.026348 2.570399 9.712564 37 H 10.060383 8.029293 8.067043 3.351465 7.746511 38 H 11.854222 9.969192 9.829781 4.097842 5.633107 39 H 13.954272 12.189236 11.906952 5.843814 3.489466 40 H 12.508273 11.259483 10.531305 4.860567 3.489140 41 H 10.087038 8.780298 8.081736 2.469205 5.650456 42 H 3.933655 3.305362 2.070305 4.942989 12.113263 43 H 4.140484 2.795786 2.085840 5.128913 12.437067 11 12 13 14 15 11 C 0.000000 12 C 2.092952 0.000000 13 C 3.481951 2.537630 0.000000 14 C 4.061992 3.627625 1.516415 0.000000 15 C 4.632771 4.130613 2.682113 1.559856 0.000000 16 C 5.032941 5.068922 3.891316 2.586287 1.481740 17 C 5.726472 5.752807 4.981756 3.820111 2.454803 18 C 6.268356 5.866405 5.293782 4.363328 2.816402 19 C 5.705699 4.915697 4.480717 3.866838 2.423795 20 C 4.783872 3.860309 3.153156 2.665589 1.472503 21 C 5.475437 4.794586 2.597159 1.470217 1.577372 22 C 6.615679 6.180604 3.880655 2.616360 2.673728 23 C 8.513965 8.411643 6.082063 4.784628 4.871165 24 C 8.804139 8.384332 6.038101 4.831272 4.725442 25 C 10.202073 9.651657 7.314397 6.185075 5.967056 26 C 11.283979 10.885090 8.534192 7.338651 7.131747 27 C 12.575644 12.073170 9.729837 8.587483 8.320869 28 C 12.887005 12.164118 9.868525 8.845036 8.515363 29 C 11.962475 11.084076 8.845865 7.925095 7.575363 30 C 10.598630 9.781174 7.514746 6.553969 6.249784 31 C 14.285725 13.501107 11.228048 10.242354 9.879819 32 H 1.080352 3.136984 4.464686 4.878023 5.395397 33 H 3.152662 1.080425 2.872673 4.075485 4.452441 34 H 5.145480 5.509337 4.170536 2.765984 2.224005 35 H 7.332372 6.913846 6.323210 5.354245 3.797150 36 H 5.941646 4.882248 2.759447 2.182056 2.210199 37 H 9.284794 9.331271 7.017418 5.720368 5.847798 38 H 11.212341 11.013802 8.671844 7.402314 7.258716 39 H 13.426249 13.019766 10.667451 9.485974 9.231244 40 H 12.393740 11.354584 9.202800 8.402469 8.014093 41 H 9.926181 8.958824 6.760751 5.921561 5.605046 42 H 4.145860 2.667123 1.087045 2.177138 2.912603 43 H 3.897857 3.160928 1.093400 2.118297 3.553420 16 17 18 19 20 16 C 0.000000 17 C 1.346510 0.000000 18 C 2.414733 1.452959 0.000000 19 C 2.758713 2.369539 1.346090 0.000000 20 C 2.443181 2.735206 2.358014 1.332674 0.000000 21 C 2.635261 3.734035 4.060061 3.638893 2.650835 22 C 3.090160 4.139789 4.659165 4.594789 3.877446 23 C 4.716921 5.575999 6.319258 6.627477 6.137010 24 C 4.821731 5.566883 6.002587 6.189475 5.772658 25 C 6.080505 6.651911 6.898969 7.108635 6.839044 26 C 7.050206 7.560272 7.914431 8.276502 8.074029 27 C 8.279795 8.694378 8.913762 9.267487 9.148912 28 C 8.651836 9.015187 9.017899 9.240520 9.160504 29 C 7.890149 8.274567 8.145283 8.215338 8.099602 30 C 6.590049 7.075881 7.042514 7.085009 6.868357 31 C 10.022897 10.317300 10.237435 10.461773 10.447253 32 H 5.551951 6.164253 6.831794 6.425252 5.617026 33 H 5.564533 6.169958 6.042010 4.922108 3.911265 34 H 1.083099 2.110178 3.399698 3.841514 3.433299 35 H 3.302080 2.190932 1.088649 2.161696 3.328958 36 H 3.476943 4.389369 4.377536 3.706524 2.726841 37 H 5.547051 6.353398 7.186529 7.597111 7.146740 38 H 7.010836 7.552788 8.091217 8.556086 8.330103 39 H 9.087002 9.473659 9.760955 10.196799 10.106150 40 H 8.451335 8.783620 8.489651 8.449964 8.371166 41 H 6.141987 6.648957 6.487022 6.358516 6.089134 42 H 4.317410 5.258096 5.275356 4.261874 2.960299 43 H 4.670714 5.865391 6.282774 5.524955 4.198125 21 22 23 24 25 21 C 0.000000 22 C 1.477980 0.000000 23 C 3.889779 2.424062 0.000000 24 C 3.615162 2.218275 1.368376 0.000000 25 C 4.865397 3.588222 2.543009 1.475693 0.000000 26 C 6.099559 4.724497 3.032018 2.509292 1.401556 27 C 7.283449 5.975846 4.414348 3.780381 2.422828 28 C 7.449319 6.307029 5.213820 4.269659 2.794100 29 C 6.487437 5.518132 4.956848 3.766221 2.423309 30 C 5.126804 4.132052 3.773583 2.486377 1.400923 31 C 8.829795 7.727600 6.627813 5.707708 4.232164 32 H 6.301769 7.331926 9.061173 9.471769 10.899908 33 H 5.008532 6.460079 8.794863 8.605624 9.776438 34 H 2.958267 3.056272 4.259210 4.666445 6.013855 35 H 4.874328 5.280414 6.695263 6.290205 7.001603 36 H 1.085621 2.132727 4.487939 3.916137 4.946936 37 H 4.930432 3.481885 1.080009 2.214913 2.953893 38 H 6.299283 4.847717 2.739580 2.739971 2.163903 39 H 8.228166 6.870618 5.077612 4.656088 3.406812 40 H 6.948327 6.154933 5.898283 4.635696 3.407439 41 H 4.470924 3.733594 4.037746 2.676824 2.146984 42 H 2.750459 4.141367 6.474919 6.200959 7.343734 43 H 3.091012 4.119100 6.095166 6.146287 7.421732 26 27 28 29 30 26 C 0.000000 27 C 1.385574 0.000000 28 C 2.407787 1.400144 0.000000 29 C 2.789918 2.427277 1.398832 0.000000 30 C 2.414922 2.789828 2.407762 1.386941 0.000000 31 C 3.721882 2.455666 1.438068 2.455927 3.723054 32 H 11.911331 13.232251 13.624982 12.761952 11.388064 33 H 11.072076 12.189412 12.156227 10.998185 9.751157 34 H 6.847085 8.147430 8.682466 8.051491 6.732449 35 H 7.931245 8.818164 8.876146 8.058248 7.081825 36 H 6.285881 7.344762 7.309343 6.204208 4.911567 37 H 2.932596 4.265445 5.297221 5.320296 4.318435 38 H 1.084217 2.130776 3.384281 3.873987 3.403868 39 H 2.148762 1.084139 2.156705 3.408167 3.873942 40 H 3.874095 3.408269 2.155307 1.084199 2.150371 41 H 3.393387 3.872973 3.393063 2.146836 1.083201 42 H 8.646096 9.751763 9.735371 8.609241 7.339036 43 H 8.593019 9.793472 9.973068 8.995611 7.674393 31 32 33 34 35 31 C 0.000000 32 H 15.037885 0.000000 33 H 13.444116 4.168478 0.000000 34 H 10.083235 5.535886 6.139476 0.000000 35 H 10.011697 7.863768 7.032245 4.184980 0.000000 36 H 8.627039 6.865572 4.860429 3.969128 5.120825 37 H 6.639928 9.754584 9.768491 4.960876 7.507568 38 H 4.584464 11.757872 11.302475 6.651038 8.145058 39 H 2.674105 14.037905 13.177476 8.878678 9.627591 40 H 2.674649 13.244025 11.166864 8.722999 8.366536 41 H 4.599907 10.771167 8.852943 6.417624 6.597103 42 H 11.040720 5.195286 2.569519 4.800183 6.246082 43 H 11.330882 4.806398 3.509879 4.754900 7.297351 36 37 38 39 40 36 H 0.000000 37 H 5.558298 0.000000 38 H 6.655044 2.283413 0.000000 39 H 8.353237 4.720196 2.456270 0.000000 40 H 6.510923 6.340036 4.958120 4.301334 0.000000 41 H 4.082356 4.787378 4.296810 4.957097 2.481788 42 H 2.484700 7.475110 8.914762 10.741850 8.843569 43 H 3.247297 6.961279 8.694292 10.704677 9.381516 41 42 43 41 H 0.000000 42 H 6.476289 0.000000 43 H 6.970701 1.780601 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266663 0.0635620 0.0619984 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4013324547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.168747 -0.128065 0.085033 Rot= 0.999971 0.002590 -0.001329 -0.007013 Ang= 0.87 deg. B after Tr= 0.186338 -0.126264 0.082573 Rot= 0.999970 0.002595 -0.000988 -0.007187 Ang= 0.88 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3329 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3278 3186. Error on total polarization charges = 0.01012 SCF Done: E(RM062X) = -1754.22383931 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000306535 0.000286477 -0.000166108 2 9 -0.000234966 -0.000029080 0.000004930 3 9 -0.000024829 -0.000103754 -0.000056620 4 8 -0.000102484 -0.000246204 0.000176327 5 1 0.000015341 0.000034302 0.000008131 6 7 -0.000184679 -0.000083422 0.000181549 7 7 -0.000284373 -0.000050763 0.000188232 8 7 0.000424130 -0.000386083 -0.000166423 9 7 -0.000026130 0.000607060 0.000451698 10 7 0.000017554 -0.000099102 -0.000093419 11 6 0.000317612 0.000130793 -0.000272767 12 6 -0.000362404 0.000503898 0.000112922 13 6 -0.000086172 0.000239794 -0.000243200 14 6 0.000205300 -0.000062495 -0.000048563 15 6 -0.000374833 0.000472486 0.000103211 16 6 0.000234356 -0.000207645 -0.000088953 17 6 0.000358120 0.000161264 0.000122790 18 6 -0.000175171 0.000149090 -0.000264817 19 6 0.000097116 -0.000132231 0.000530147 20 6 0.000098013 -0.000093674 -0.000136852 21 6 0.000053540 -0.000175972 -0.000124439 22 6 -0.000184342 -0.000297928 -0.000302893 23 6 -0.000337266 -0.000206840 0.000303481 24 6 0.000331263 0.000109746 -0.000389686 25 6 -0.000203460 -0.000129409 0.000234030 26 6 0.000024750 -0.000308314 -0.000145312 27 6 0.000010776 0.000139859 0.000299592 28 6 -0.000081143 -0.000241335 0.000004767 29 6 0.000078465 0.000130563 -0.000106000 30 6 -0.000013694 -0.000010361 -0.000139670 31 6 0.000005228 0.000161381 -0.000034173 32 1 -0.000055462 -0.000093047 0.000116031 33 1 0.000187076 -0.000119714 0.000000975 34 1 -0.000023890 0.000056728 0.000033968 35 1 -0.000061009 -0.000062435 -0.000123733 36 1 0.000049205 -0.000113856 0.000011448 37 1 -0.000267937 0.000184745 0.000545310 38 1 0.000124655 -0.000280485 -0.000485290 39 1 0.000003465 0.000002638 -0.000062449 40 1 0.000068389 -0.000013000 -0.000029075 41 1 0.000147672 0.000080617 -0.000077619 42 1 0.000054186 -0.000002822 -0.000010239 43 1 -0.000128505 0.000098531 0.000138761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607060 RMS 0.000208635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324216 RMS 0.000195747 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 36 DE= 3.59D-05 DEPred=-5.51D-05 R=-6.52D-01 Trust test=-6.52D-01 RLast= 4.86D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97509. Iteration 1 RMS(Cart)= 0.11169341 RMS(Int)= 0.00770584 Iteration 2 RMS(Cart)= 0.02572454 RMS(Int)= 0.00025710 Iteration 3 RMS(Cart)= 0.00049981 RMS(Int)= 0.00000037 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29612 -0.00002 -0.00096 0.00000 -0.00096 3.29516 R2 3.23865 0.00013 0.00037 0.00000 0.00037 3.23903 R3 2.53495 0.00022 0.00076 0.00000 0.00076 2.53571 R4 2.55008 -0.00003 -0.00025 0.00000 -0.00025 2.54983 R5 1.84790 -0.00001 0.00014 0.00000 0.00014 1.84804 R6 2.60634 0.00021 -0.00006 0.00000 -0.00006 2.60627 R7 2.56156 -0.00006 -0.00046 0.00000 -0.00046 2.56110 R8 2.49867 -0.00001 0.00007 0.00000 0.00007 2.49874 R9 2.55186 -0.00002 -0.00002 0.00000 -0.00002 2.55184 R10 2.49564 0.00007 0.00036 0.00000 0.00036 2.49600 R11 2.53398 -0.00005 0.00001 0.00000 0.00001 2.53399 R12 2.74993 -0.00016 -0.00045 0.00000 -0.00045 2.74947 R13 2.45661 0.00034 0.00084 0.00000 0.00084 2.45744 R14 2.60448 -0.00014 -0.00063 0.00000 -0.00063 2.60385 R15 2.18844 -0.00013 -0.00007 0.00000 -0.00007 2.18838 R16 2.04157 -0.00001 0.00001 0.00000 0.00001 2.04158 R17 2.04171 -0.00002 -0.00010 0.00000 -0.00010 2.04161 R18 2.86561 -0.00008 0.00014 0.00000 0.00014 2.86574 R19 2.05422 0.00001 -0.00005 0.00000 -0.00005 2.05417 R20 2.06623 -0.00009 -0.00016 0.00000 -0.00016 2.06607 R21 2.94770 0.00007 0.00226 0.00000 0.00226 2.94996 R22 2.77831 -0.00020 -0.00094 0.00000 -0.00094 2.77737 R23 2.80008 -0.00014 -0.00058 0.00000 -0.00058 2.79950 R24 2.78263 -0.00022 -0.00140 0.00000 -0.00140 2.78123 R25 2.98080 -0.00003 -0.00002 0.00000 -0.00002 2.98078 R26 2.54454 0.00007 0.00023 0.00000 0.00023 2.54476 R27 2.04676 -0.00005 -0.00019 0.00000 -0.00019 2.04657 R28 2.74569 -0.00005 -0.00008 0.00000 -0.00008 2.74562 R29 2.54374 0.00004 0.00014 0.00000 0.00014 2.54389 R30 2.05725 -0.00002 -0.00010 0.00000 -0.00010 2.05715 R31 2.51839 -0.00005 0.00028 0.00000 0.00028 2.51867 R32 2.79298 -0.00020 -0.00026 0.00000 -0.00026 2.79272 R33 2.05153 -0.00005 -0.00022 0.00000 -0.00022 2.05131 R34 2.58586 -0.00043 -0.00027 0.00000 -0.00027 2.58559 R35 2.04092 0.00024 0.00020 0.00000 0.00020 2.04112 R36 2.78866 -0.00082 -0.00083 0.00000 -0.00083 2.78782 R37 2.64856 -0.00035 -0.00022 0.00000 -0.00022 2.64834 R38 2.64736 -0.00015 -0.00025 0.00000 -0.00025 2.64711 R39 2.61836 0.00015 0.00009 0.00000 0.00009 2.61845 R40 2.04887 0.00033 0.00047 0.00000 0.00047 2.04934 R41 2.64589 0.00011 0.00020 0.00000 0.00020 2.64609 R42 2.04873 -0.00004 -0.00013 0.00000 -0.00013 2.04859 R43 2.64341 0.00027 0.00034 0.00000 0.00034 2.64375 R44 2.71755 -0.00009 -0.00022 0.00000 -0.00022 2.71733 R45 2.62094 -0.00016 -0.00016 0.00000 -0.00016 2.62078 R46 2.04884 0.00001 0.00005 0.00000 0.00005 2.04889 R47 2.04695 0.00018 0.00030 0.00000 0.00030 2.04726 A1 1.55349 0.00003 0.00018 0.00000 0.00017 1.55367 A2 1.87028 -0.00007 0.00002 0.00000 0.00002 1.87031 A3 1.79435 0.00011 0.00042 0.00000 0.00042 1.79477 A4 1.79531 -0.00013 -0.00030 0.00000 -0.00030 1.79501 A5 1.91176 0.00019 0.00043 0.00000 0.00043 1.91219 A6 2.09733 -0.00009 0.00012 0.00000 0.00013 2.09746 A7 2.27407 -0.00011 -0.00056 0.00000 -0.00055 2.27351 A8 1.95144 -0.00063 -0.00183 0.00000 -0.00183 1.94961 A9 1.99861 -0.00001 -0.00004 0.00000 -0.00004 1.99857 A10 2.15820 0.00017 0.00140 0.00000 0.00140 2.15959 A11 2.12638 -0.00016 -0.00136 0.00000 -0.00136 2.12502 A12 1.92471 -0.00017 -0.00051 0.00000 -0.00051 1.92420 A13 2.21701 0.00008 -0.00004 0.00000 -0.00004 2.21697 A14 2.14139 0.00009 0.00061 0.00000 0.00061 2.14200 A15 1.92403 -0.00024 0.00001 0.00000 0.00001 1.92404 A16 1.88803 0.00005 0.00019 0.00000 0.00019 1.88822 A17 1.90293 0.00019 0.00121 0.00000 0.00121 1.90414 A18 1.96255 0.00010 0.00064 0.00000 0.00064 1.96319 A19 1.87464 -0.00004 -0.00137 0.00000 -0.00137 1.87327 A20 1.91106 -0.00005 -0.00066 0.00000 -0.00066 1.91041 A21 1.97870 0.00015 0.00079 0.00000 0.00079 1.97948 A22 2.00536 0.00005 0.00032 0.00000 0.00032 2.00568 A23 2.00285 -0.00010 -0.00076 0.00000 -0.00076 2.00209 A24 2.11791 -0.00017 -0.00059 0.00000 -0.00059 2.11732 A25 2.10863 -0.00002 -0.00002 0.00000 -0.00002 2.10861 A26 2.03272 0.00001 -0.00086 0.00000 -0.00086 2.03186 A27 2.14727 -0.00005 0.00003 0.00000 0.00003 2.14731 A28 1.94752 0.00004 0.00012 0.00000 0.00012 1.94764 A29 2.07565 0.00000 0.00081 0.00000 0.00081 2.07646 A30 2.10634 0.00002 0.00028 0.00000 0.00028 2.10662 A31 2.10084 -0.00007 -0.00074 0.00000 -0.00074 2.10010 A32 2.08459 0.00005 0.00080 0.00000 0.00080 2.08539 A33 2.09767 0.00002 -0.00007 0.00000 -0.00007 2.09760 A34 2.11009 0.00001 -0.00045 0.00000 -0.00045 2.10964 A35 2.07579 -0.00013 -0.00150 0.00000 -0.00150 2.07429 A36 2.07980 0.00012 0.00192 0.00000 0.00192 2.08172 A37 2.01803 -0.00017 -0.00020 0.00000 -0.00020 2.01782 A38 2.06621 -0.00002 -0.00101 0.00000 -0.00101 2.06520 A39 2.17948 0.00017 0.00128 0.00000 0.00128 2.18076 A40 2.15281 0.00009 0.00014 0.00000 0.00014 2.15295 A41 2.06016 -0.00008 0.00040 0.00000 0.00040 2.06055 A42 2.12949 0.00007 -0.00065 0.00000 -0.00065 2.12885 A43 2.08504 0.00001 0.00026 0.00000 0.00026 2.08531 A44 2.18354 -0.00003 0.00031 0.00000 0.00031 2.18385 A45 2.03223 -0.00005 -0.00012 0.00000 -0.00012 2.03210 A46 2.13068 0.00000 -0.00235 0.00000 -0.00235 2.12833 A47 1.93449 -0.00006 0.00052 0.00000 0.00052 1.93501 A48 1.94919 0.00006 0.00039 0.00000 0.00039 1.94958 A49 1.99192 0.00018 0.00091 0.00000 0.00091 1.99283 A50 2.19301 -0.00017 -0.00062 0.00000 -0.00062 2.19239 A51 2.09821 -0.00001 -0.00031 0.00000 -0.00031 2.09790 A52 1.93343 -0.00034 -0.00125 0.00000 -0.00125 1.93219 A53 2.09502 0.00076 0.00474 0.00000 0.00474 2.09976 A54 2.25447 -0.00043 -0.00324 0.00000 -0.00324 2.25123 A55 1.99444 0.00076 0.00199 0.00000 0.00199 1.99643 A56 2.07639 0.00057 0.00192 0.00000 0.00192 2.07831 A57 2.21232 -0.00132 -0.00389 0.00000 -0.00389 2.20843 A58 2.11864 -0.00093 -0.00199 0.00000 -0.00199 2.11665 A59 2.08728 0.00028 0.00018 0.00000 0.00018 2.08746 A60 2.07726 0.00065 0.00181 0.00000 0.00181 2.07907 A61 2.10751 -0.00029 -0.00087 0.00000 -0.00087 2.10665 A62 2.10316 -0.00034 -0.00180 0.00000 -0.00180 2.10135 A63 2.07247 0.00063 0.00270 0.00000 0.00270 2.07517 A64 2.08763 -0.00016 -0.00051 0.00000 -0.00051 2.08712 A65 2.10204 0.00004 0.00020 0.00000 0.00020 2.10224 A66 2.09351 0.00012 0.00031 0.00000 0.00031 2.09382 A67 2.09911 0.00020 0.00089 0.00000 0.00089 2.10000 A68 2.09106 -0.00004 -0.00016 0.00000 -0.00016 2.09090 A69 2.09302 -0.00016 -0.00073 0.00000 -0.00073 2.09229 A70 2.08753 -0.00009 -0.00023 0.00000 -0.00023 2.08730 A71 2.09307 0.00011 0.00030 0.00000 0.00030 2.09337 A72 2.10258 -0.00001 -0.00007 0.00000 -0.00007 2.10252 A73 2.10729 -0.00031 -0.00107 0.00000 -0.00107 2.10623 A74 2.07779 0.00017 0.00054 0.00000 0.00054 2.07833 A75 2.09810 0.00013 0.00052 0.00000 0.00052 2.09863 A76 3.14284 -0.00011 -0.00112 0.00000 -0.00112 3.14172 A77 3.14178 0.00003 -0.00014 0.00000 -0.00014 3.14164 D1 0.00879 0.00003 -0.00021 0.00000 -0.00021 0.00858 D2 3.14004 -0.00001 -0.00238 0.00000 -0.00238 3.13766 D3 -0.00575 -0.00006 -0.00311 0.00000 -0.00311 -0.00886 D4 -3.12518 -0.00003 -0.02512 0.00000 -0.02511 3.13289 D5 -0.90141 0.00002 0.00308 0.00000 0.00308 -0.89833 D6 1.64025 -0.00000 0.00361 0.00000 0.00361 1.64386 D7 2.86034 -0.00001 0.00307 0.00000 0.00307 2.86341 D8 -0.00723 0.00007 0.00050 0.00000 0.00050 -0.00673 D9 3.13490 -0.00001 -0.00031 0.00000 -0.00031 3.13459 D10 0.00407 -0.00000 0.00139 0.00000 0.00139 0.00545 D11 -3.12523 -0.00013 -0.00605 0.00000 -0.00605 -3.13128 D12 -0.00424 0.00010 0.00286 0.00000 0.00286 -0.00139 D13 -3.13969 -0.00001 -0.00954 0.00000 -0.00954 3.13395 D14 0.00722 -0.00010 -0.00209 0.00000 -0.00209 0.00513 D15 -3.13490 -0.00002 -0.00130 0.00000 -0.00130 -3.13620 D16 0.00004 -0.00006 -0.00278 0.00000 -0.00278 -0.00274 D17 3.12998 0.00006 0.00427 0.00000 0.00427 3.13424 D18 3.13467 0.00006 0.01127 0.00000 0.01127 -3.13725 D19 -0.01858 0.00018 0.01832 0.00000 0.01832 -0.00027 D20 -0.82830 0.00006 0.00101 0.00000 0.00101 -0.82729 D21 -2.98069 0.00006 0.00008 0.00000 0.00008 -2.98061 D22 1.22555 -0.00001 0.00007 0.00000 0.00007 1.22562 D23 2.32089 -0.00007 -0.01430 0.00000 -0.01430 2.30659 D24 0.16850 -0.00007 -0.01523 0.00000 -0.01523 0.15327 D25 -1.90845 -0.00015 -0.01524 0.00000 -0.01524 -1.92369 D26 -0.00921 0.00001 0.00348 0.00000 0.00348 -0.00572 D27 -3.14108 0.00005 0.00553 0.00000 0.00553 -3.13555 D28 0.00465 -0.00006 -0.00604 0.00000 -0.00604 -0.00139 D29 3.13862 -0.00003 0.00648 0.00000 0.00648 -3.13809 D30 1.21107 0.00003 -0.00292 0.00000 -0.00292 1.20815 D31 -1.28747 -0.00004 -0.00388 0.00000 -0.00388 -1.29135 D32 -2.59229 0.00003 -0.00317 0.00000 -0.00317 -2.59546 D33 -2.96377 0.00000 -0.00223 0.00000 -0.00223 -2.96601 D34 0.82087 -0.00007 -0.00319 0.00000 -0.00319 0.81768 D35 -0.48395 0.00000 -0.00249 0.00000 -0.00249 -0.48644 D36 -0.86016 -0.00003 -0.00357 0.00000 -0.00357 -0.86373 D37 2.92448 -0.00010 -0.00453 0.00000 -0.00453 2.91995 D38 1.61966 -0.00003 -0.00382 0.00000 -0.00382 1.61584 D39 -0.03735 -0.00011 -0.00240 0.00000 -0.00240 -0.03975 D40 -2.55887 -0.00013 -0.00114 0.00000 -0.00114 -2.56001 D41 2.45215 -0.00001 -0.00127 0.00000 -0.00127 2.45088 D42 -0.06937 -0.00003 -0.00001 0.00000 -0.00001 -0.06938 D43 0.07717 -0.00006 -0.00303 0.00000 -0.00303 0.07414 D44 2.67137 -0.00009 -0.00170 0.00000 -0.00170 2.66967 D45 -2.39418 -0.00015 -0.00332 0.00000 -0.00332 -2.39750 D46 0.20002 -0.00018 -0.00199 0.00000 -0.00199 0.19804 D47 -2.87209 0.00001 0.00245 0.00000 0.00245 -2.86963 D48 0.28368 0.00000 0.00337 0.00000 0.00337 0.28705 D49 -0.28194 -0.00000 0.00136 0.00000 0.00136 -0.28058 D50 2.87383 -0.00001 0.00227 0.00000 0.00227 2.87610 D51 2.29661 0.00010 0.00343 0.00000 0.00343 2.30004 D52 -0.83081 0.00009 0.00434 0.00000 0.00434 -0.82646 D53 0.05996 0.00007 0.00118 0.00000 0.00118 0.06115 D54 3.06474 0.00007 0.00124 0.00000 0.00124 3.06598 D55 -2.48794 0.00006 0.00269 0.00000 0.00269 -2.48525 D56 0.51684 0.00006 0.00275 0.00000 0.00275 0.51959 D57 1.22792 -0.00005 0.00038 0.00000 0.00038 1.22831 D58 -2.05048 -0.00004 0.00044 0.00000 0.00044 -2.05004 D59 -0.20329 -0.00001 -0.00342 0.00000 -0.00342 -0.20671 D60 -2.55663 -0.00003 -0.00200 0.00000 -0.00200 -2.55863 D61 2.32310 0.00011 -0.00119 0.00000 -0.00119 2.32191 D62 -0.03025 0.00009 0.00023 0.00000 0.00023 -0.03001 D63 3.13338 -0.00001 0.00050 0.00000 0.00050 3.13387 D64 -0.21028 -0.00001 0.00016 0.00000 0.00016 -0.21012 D65 -0.02249 -0.00000 -0.00042 0.00000 -0.00042 -0.02291 D66 2.91704 -0.00000 -0.00076 0.00000 -0.00076 2.91628 D67 -2.82755 -0.00010 -0.00632 0.00000 -0.00632 -2.83387 D68 0.51434 -0.00005 -0.00679 0.00000 -0.00679 0.50755 D69 0.51211 -0.00011 -0.00610 0.00000 -0.00610 0.50600 D70 -2.42919 -0.00006 -0.00657 0.00000 -0.00657 -2.43576 D71 -0.28120 0.00018 0.01081 0.00000 0.01081 -0.27039 D72 2.64538 0.00009 0.01101 0.00000 0.01101 2.65639 D73 2.75649 -0.00014 -0.00891 0.00000 -0.00891 2.74758 D74 -0.24266 -0.00013 -0.00906 0.00000 -0.00906 -0.25172 D75 -0.11761 -0.00002 0.00579 0.00000 0.00579 -0.11182 D76 3.01306 -0.00006 0.00351 0.00000 0.00351 3.01657 D77 1.20177 0.00006 0.00604 0.00000 0.00604 1.20780 D78 -1.95075 0.00002 0.00375 0.00000 0.00375 -1.94699 D79 -2.73386 0.00003 0.00465 0.00000 0.00465 -2.72922 D80 0.39681 -0.00001 0.00236 0.00000 0.00236 0.39917 D81 0.00201 0.00008 0.00580 0.00000 0.00580 0.00781 D82 -3.13126 0.00004 -0.00785 0.00000 -0.00785 -3.13911 D83 3.11886 0.00006 0.03037 0.00000 0.03037 -3.13396 D84 -0.01441 0.00003 0.01672 0.00000 0.01672 0.00231 D85 2.98632 0.00007 0.22556 0.00000 0.22556 -3.07131 D86 -0.15436 0.00004 0.22597 0.00000 0.22597 0.07161 D87 -0.16395 0.00011 0.23978 0.00000 0.23978 0.07583 D88 2.97856 0.00008 0.24019 0.00000 0.24019 -3.06443 D89 3.13293 0.00001 0.01416 0.00000 0.01416 -3.13610 D90 -0.01866 0.00000 0.02902 0.00000 0.02902 0.01036 D91 -0.00958 0.00003 0.01375 0.00000 0.01375 0.00417 D92 3.12202 0.00003 0.02862 0.00000 0.02862 -3.13255 D93 -3.13470 -0.00001 -0.01142 0.00000 -0.01142 3.13707 D94 0.00615 -0.00002 -0.00966 0.00000 -0.00966 -0.00351 D95 0.00779 -0.00003 -0.01102 0.00000 -0.01102 -0.00323 D96 -3.13454 -0.00004 -0.00926 0.00000 -0.00926 3.13938 D97 0.00457 -0.00001 -0.00671 0.00000 -0.00671 -0.00213 D98 -3.14158 -0.00003 0.00019 0.00000 0.00019 -3.14139 D99 -3.12720 0.00000 -0.02133 0.00000 -0.02133 3.13466 D100 0.00984 -0.00002 -0.01444 0.00000 -0.01443 -0.00460 D101 0.00234 -0.00002 -0.00323 0.00000 -0.00323 -0.00089 D102 -3.14118 -0.00003 0.00008 0.00000 0.00008 -3.14109 D103 -3.13472 -0.00000 -0.01009 0.00000 -0.01009 3.13838 D104 0.00495 -0.00001 -0.00678 0.00000 -0.00678 -0.00183 D105 -0.00409 0.00002 0.00591 0.00000 0.00591 0.00182 D106 3.13835 0.00003 0.00399 0.00000 0.00399 -3.14085 D107 3.13942 0.00003 0.00260 0.00000 0.00260 -3.14116 D108 -0.00132 0.00005 0.00068 0.00000 0.00068 -0.00065 D109 -0.00104 0.00001 0.00131 0.00000 0.00131 0.00026 D110 3.14130 0.00002 -0.00048 0.00000 -0.00048 3.14083 D111 3.13970 -0.00000 0.00324 0.00000 0.00324 -3.14025 D112 -0.00114 0.00000 0.00146 0.00000 0.00146 0.00032 Item Value Threshold Converged? Maximum Force 0.001324 0.000002 NO RMS Force 0.000196 0.000001 NO Maximum Displacement 0.730287 0.000006 NO RMS Displacement 0.134344 0.000004 NO Predicted change in Energy=-2.769030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651068 5.299566 7.298622 2 9 0 -1.112656 7.915328 3.843903 3 9 0 3.885990 9.621004 3.883845 4 8 0 3.117164 5.624470 4.904288 5 1 0 3.258620 5.387652 3.966060 6 7 0 5.254227 7.459626 0.949322 7 7 0 4.348756 6.055166 2.457364 8 7 0 4.950405 7.090649 3.081310 9 7 0 2.054516 7.542895 8.479317 10 7 0 -0.389967 9.414861 15.446347 11 6 0 4.554139 6.322385 1.180260 12 6 0 5.481836 7.917155 2.168859 13 6 0 4.939624 7.175460 4.533755 14 6 0 3.540445 6.927414 5.063382 15 6 0 2.418748 8.004555 4.927574 16 6 0 1.063421 7.506588 4.596266 17 6 0 0.115885 8.355908 4.155536 18 6 0 0.342670 9.787498 4.256003 19 6 0 1.629808 10.178005 4.201746 20 6 0 2.656259 9.343635 4.364959 21 6 0 3.075919 7.578092 6.296636 22 6 0 2.297699 6.917584 7.365337 23 6 0 1.012801 5.521334 8.873834 24 6 0 1.325096 6.764782 9.351719 25 6 0 0.953877 7.318593 10.667719 26 6 0 0.285624 6.540123 11.622421 27 6 0 -0.063160 7.074364 12.852417 28 6 0 0.258403 8.405603 13.144136 29 6 0 0.928533 9.193126 12.201814 30 6 0 1.271678 8.648136 10.973560 31 6 0 -0.100792 8.964581 14.419370 32 1 0 4.185940 5.675089 0.397568 33 1 0 6.009356 8.821175 2.436583 34 1 0 0.835566 6.455632 4.724563 35 1 0 -0.489663 10.422682 4.554007 36 1 0 3.702396 8.372995 6.689035 37 1 0 0.451162 4.731438 9.350570 38 1 0 0.036948 5.506013 11.410671 39 1 0 -0.579863 6.468420 13.587982 40 1 0 1.175106 10.222996 12.434440 41 1 0 1.790102 9.248679 10.235823 42 1 0 5.325440 8.150696 4.819540 43 1 0 5.585872 6.394051 4.942539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139598 0.000000 3 F 5.943938 5.281798 0.000000 4 O 2.826276 4.925833 4.195792 0.000000 5 H 3.701074 5.050953 4.280376 0.977939 0.000000 6 N 7.613292 7.008814 3.892949 4.855573 4.168481 7 N 5.593409 5.933778 3.868358 2.773040 1.977406 8 N 5.646177 6.166227 2.860024 2.972153 2.558342 9 N 2.566970 5.626433 5.365743 4.194092 5.144359 10 N 9.353443 11.721245 12.329548 11.738911 12.701480 11 C 6.848966 6.461040 4.317023 4.052205 3.211351 12 C 6.916721 6.803904 2.896723 4.281430 3.817199 13 C 4.688077 6.136236 2.741024 2.421615 2.518791 14 C 3.349019 4.910648 2.960766 1.379181 1.911651 15 C 3.678065 3.695013 2.419727 2.480550 2.911714 16 C 3.538220 2.338468 3.597943 2.802696 3.115437 17 C 4.645105 1.341842 3.985972 4.126628 4.327035 18 C 5.577721 2.406828 3.566698 5.044689 5.286348 19 C 5.778431 3.573356 2.345564 4.841536 5.065182 20 C 5.096203 4.064024 1.349311 3.786225 4.021413 21 C 2.868075 4.865572 3.263627 2.399369 3.203590 22 C 1.743721 5.002651 4.685289 2.898350 3.849565 23 C 1.714018 5.962297 7.068415 4.494027 5.398872 24 C 2.543290 6.132082 6.679358 4.928637 5.885603 25 C 3.989156 7.154797 7.740758 6.384905 7.345244 26 C 4.700921 8.021952 9.074140 7.347745 8.293778 27 C 6.077263 9.108347 10.125040 8.682708 9.635692 28 C 6.764394 9.413528 10.019460 9.154361 10.116641 29 C 6.302631 8.697925 8.838453 8.413044 9.366888 30 C 4.986184 7.553415 7.618738 7.027407 7.980210 31 C 8.197951 10.675454 11.283732 10.585290 11.547803 32 H 7.361462 6.706043 5.273930 4.631993 3.698199 33 H 7.418613 7.316021 2.691277 4.967219 4.657782 34 H 2.937228 2.588793 4.475653 2.434917 2.754469 35 H 6.193703 2.679402 4.498683 6.012881 6.304509 36 H 3.745065 5.611503 3.075763 3.328995 4.064948 37 H 2.443980 6.550272 8.098826 5.260656 6.107814 38 H 4.422325 8.023863 9.402201 7.199638 8.112670 39 H 6.774904 9.865318 11.137904 9.475590 10.415537 40 H 7.130451 9.184580 8.990214 9.034446 9.971712 41 H 4.923614 7.145661 6.699179 6.581888 7.508263 42 H 5.270275 6.515854 2.260386 3.356409 3.554517 43 H 4.715050 6.956405 3.797849 2.586162 2.717067 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184909 1.350376 0.000000 9 N 8.182048 6.613682 6.142408 0.000000 10 N 15.679400 14.228729 13.668052 7.617038 0.000000 11 C 1.355276 1.320827 2.088361 7.811146 15.411971 12 C 1.322274 2.198660 1.340932 7.190861 14.594961 13 C 3.609416 2.432197 1.454959 4.901664 12.349255 14 C 4.488406 2.864527 2.437876 3.775634 11.377235 15 C 4.915626 3.691475 3.263924 3.600093 10.978270 16 C 5.555651 4.180305 4.192462 4.007701 11.112070 17 C 6.122556 5.108268 5.111499 4.807739 11.351637 18 C 6.362116 5.763170 5.466636 5.079866 11.220491 19 C 5.577120 5.237686 4.670493 5.042003 11.450019 20 C 4.686737 4.161429 3.462196 4.531303 11.492682 21 C 5.775190 4.321970 3.753614 2.410104 9.955064 22 C 7.085204 5.388766 5.041794 1.300424 8.874833 23 C 9.194811 7.251528 7.177799 2.308142 7.766932 24 C 9.301675 7.561627 7.250315 1.377896 6.863589 25 C 10.628271 8.973928 8.577750 2.459842 5.388463 26 C 11.808791 10.037056 9.747503 3.743479 4.831455 27 C 13.042496 11.338470 10.982287 4.881401 3.509017 28 C 13.212366 11.681722 11.180539 5.072556 2.595989 29 C 12.179295 10.793471 10.187220 4.224700 3.509216 30 C 10.851664 9.418997 8.845700 2.838247 4.832675 31 C 14.573377 13.090178 12.552999 6.476942 1.158040 32 H 2.151799 2.100887 3.129007 8.564247 16.167577 33 H 2.153133 3.226272 2.128796 7.334125 14.510608 34 H 5.897883 4.200365 4.476095 4.094649 11.189978 35 H 7.400388 6.847000 6.547184 5.493093 10.939319 36 H 6.015540 4.867972 4.027110 2.570931 9.722316 37 H 10.054522 8.028685 8.069243 3.351733 7.733075 38 H 11.852275 9.952636 9.799560 4.100281 5.634538 39 H 13.955459 12.180013 11.889541 5.847470 3.488709 40 H 12.497334 11.268757 10.561510 4.857911 3.489143 41 H 10.071742 8.789179 8.113671 2.462708 5.650653 42 H 3.932078 3.305304 2.070216 4.945941 12.132313 43 H 4.146230 2.796675 2.086442 5.128266 12.456561 11 12 13 14 15 11 C 0.000000 12 C 2.093142 0.000000 13 C 3.481705 2.537093 0.000000 14 C 4.058606 3.623100 1.516487 0.000000 15 C 4.629466 4.123186 2.682780 1.561051 0.000000 16 C 5.025589 5.057990 3.890823 2.586366 1.481434 17 C 5.717131 5.738713 4.980458 3.819999 2.454112 18 C 6.261284 5.853664 5.294513 4.365513 2.817799 19 C 5.704989 4.907362 4.481115 3.867725 2.423456 20 C 4.782490 3.852478 3.153289 2.666028 1.471762 21 C 5.471676 4.789775 2.596778 1.469721 1.577363 22 C 6.610671 6.175861 3.881253 2.616010 2.671862 23 C 8.507282 8.406481 6.082134 4.783888 4.869911 24 C 8.797453 8.378540 6.037072 4.829498 4.722940 25 C 10.196382 9.648385 7.316569 6.184816 5.963695 26 C 11.283012 10.875048 8.503678 7.332451 7.177447 27 C 12.574744 12.066304 9.707636 8.583509 8.356330 28 C 12.881284 12.164684 9.877537 8.846209 8.505282 29 C 11.952441 11.091477 8.885885 7.931755 7.519841 30 C 10.587370 9.786855 7.556037 6.560365 6.187400 31 C 14.280183 13.503253 11.239756 10.244177 9.867315 32 H 1.080355 3.137463 4.463988 4.873890 5.391691 33 H 3.152770 1.080373 2.872427 4.072091 4.445714 34 H 5.138835 5.500500 4.171073 2.766541 2.224149 35 H 7.323561 6.901116 6.326296 5.358931 3.800756 36 H 5.939451 4.879159 2.758633 2.181440 2.210485 37 H 9.280060 9.329172 7.022908 5.722408 5.843593 38 H 11.213064 10.994158 8.609022 7.388027 7.344810 39 H 13.428734 13.009205 10.627496 9.479262 9.292688 40 H 12.381001 11.368684 9.267140 8.413571 7.925980 41 H 9.909911 8.970940 6.836030 5.933474 5.488219 42 H 4.145117 2.665542 1.087021 2.177633 2.912369 43 H 3.901840 3.166066 1.093316 2.117274 3.553114 16 17 18 19 20 16 C 0.000000 17 C 1.346630 0.000000 18 C 2.416156 1.452919 0.000000 19 C 2.759151 2.369417 1.346166 0.000000 20 C 2.442413 2.733672 2.358300 1.332822 0.000000 21 C 2.635625 3.735118 4.064026 3.638592 2.650402 22 C 3.088385 4.139071 4.661170 4.591812 3.875121 23 C 4.716077 5.576880 6.322467 6.625231 6.135218 24 C 4.820071 5.567242 6.005688 6.185884 5.769771 25 C 6.075351 6.647314 6.897766 7.102249 6.835473 26 C 7.134835 7.686368 8.050640 8.373018 8.133286 27 C 8.343862 8.792619 9.023532 9.345204 9.196835 28 C 8.632634 8.989867 8.995313 9.218921 9.148966 29 C 7.791468 8.130431 7.989520 8.090912 8.026456 30 C 6.482005 6.921467 6.876539 6.951707 6.787813 31 C 9.998725 10.284148 10.206267 10.433945 10.432459 32 H 5.543787 6.154223 6.824232 6.425094 5.615900 33 H 5.554695 6.156644 6.029543 4.912965 3.903185 34 H 1.082999 2.110162 3.400563 3.841904 3.432900 35 H 3.304158 2.190211 1.088598 2.162432 3.331203 36 H 3.477719 4.391123 4.382718 3.706789 2.727246 37 H 5.538928 6.343309 7.178449 7.587140 7.140808 38 H 7.175797 7.795198 8.343492 8.736894 8.439799 39 H 9.199410 9.644569 9.947522 10.331752 10.188401 40 H 8.296283 8.552672 8.232220 8.245364 8.251279 41 H 5.947063 6.369453 6.176053 6.107326 5.935174 42 H 4.316195 5.255709 5.274912 4.260205 2.958762 43 H 4.670139 5.864214 6.283150 5.524267 4.197175 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889557 2.424054 0.000000 24 C 3.613915 2.216984 1.368235 0.000000 25 C 4.865879 3.587812 2.540007 1.475252 0.000000 26 C 6.101402 4.723736 3.020174 2.507401 1.401439 27 C 7.286002 5.975473 4.404398 3.778622 2.422172 28 C 7.450599 6.306144 5.208033 4.267617 2.792475 29 C 6.487737 5.517628 4.956270 3.765257 2.422388 30 C 5.125808 4.131199 3.775283 2.486010 1.400793 31 C 8.831345 7.726728 6.621859 5.705555 4.230424 32 H 6.297028 7.325234 9.052045 9.463016 10.891434 33 H 5.005029 6.456986 8.791627 8.601752 9.775849 34 H 2.958126 3.053673 4.256849 4.663237 6.006646 35 H 4.882809 5.287597 6.703843 6.300128 7.006900 36 H 1.085505 2.132787 4.487676 3.915072 4.949349 37 H 4.931461 3.482827 1.080117 2.213200 2.946350 38 H 6.299382 4.844404 2.718100 2.735527 2.162910 39 H 8.231637 6.870475 5.065249 4.654313 3.406330 40 H 6.948470 6.154816 5.899990 4.635181 3.406728 41 H 4.467816 3.732472 4.043799 2.677240 2.147333 42 H 2.751370 4.143533 6.476859 6.201948 7.348753 43 H 3.087943 4.117780 6.093413 6.142680 7.422118 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.407566 1.400250 0.000000 29 C 2.790601 2.428146 1.399013 0.000000 30 C 2.415997 2.790816 2.407685 1.386856 0.000000 31 C 3.721591 2.455541 1.437949 2.455462 3.722555 32 H 11.914615 13.233899 13.614560 12.740781 11.365893 33 H 11.060919 12.182627 12.161326 11.014211 9.765015 34 H 6.920261 8.200764 8.661680 7.963152 6.636809 35 H 8.101716 8.958613 8.855423 7.874772 6.889267 36 H 6.274715 7.338470 7.316453 6.225566 4.933685 37 H 2.908617 4.244615 5.284675 5.316403 4.318318 38 H 1.084463 2.132692 3.385493 3.875001 3.404197 39 H 2.148870 1.084069 2.156935 3.408921 3.874863 40 H 3.874804 3.409090 2.155674 1.084225 2.150274 41 H 3.394463 3.874118 3.393400 2.147209 1.083361 42 H 8.618171 9.732555 9.748782 8.655485 7.385960 43 H 8.528469 9.743744 9.984711 9.067673 7.750250 31 32 33 34 35 31 C 0.000000 32 H 15.026901 0.000000 33 H 13.451455 4.168967 0.000000 34 H 10.057876 5.527851 6.131782 0.000000 35 H 9.980113 7.853463 7.020367 4.186025 0.000000 36 H 8.635525 6.862584 4.858629 3.969149 5.131560 37 H 6.626982 9.746552 9.768454 4.951823 7.502161 38 H 4.586167 11.769926 11.278041 6.800265 8.453685 39 H 2.674236 14.047394 13.164610 8.975734 9.861898 40 H 2.674223 13.214948 11.193400 8.587812 8.056832 41 H 4.599810 10.737869 8.877669 6.251898 6.233670 42 H 11.057266 5.194317 2.568223 4.800129 6.248828 43 H 11.347074 4.809727 3.514270 4.755703 7.300202 36 37 38 39 40 36 H 0.000000 37 H 5.560147 0.000000 38 H 6.629400 2.239544 0.000000 39 H 8.340301 4.694229 2.459139 0.000000 40 H 6.543651 6.339681 4.959176 4.302025 0.000000 41 H 4.123518 4.793944 4.296669 4.958179 2.482222 42 H 2.485699 7.481988 8.854689 10.704590 8.916636 43 H 3.242522 6.968519 8.568308 10.619110 9.499697 41 42 43 41 H 0.000000 42 H 6.560511 0.000000 43 H 7.111654 1.780100 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277895 0.0637744 0.0619152 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4218905578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000459 -0.001717 0.001633 Rot= 1.000000 0.000037 -0.000073 -0.000081 Ang= 0.01 deg. B after Tr= -0.166175 0.129037 -0.083115 Rot= 0.999972 -0.002552 0.001255 0.006928 Ang= -0.86 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2219 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3095 506. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387519 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005934 0.000006002 -0.000002751 2 9 -0.000005241 0.000001141 0.000000136 3 9 -0.000000935 -0.000001047 -0.000000360 4 8 -0.000002726 -0.000005387 0.000004213 5 1 0.000000468 0.000002214 -0.000000895 6 7 -0.000004354 0.000000126 0.000004921 7 7 -0.000006825 0.000000765 0.000004371 8 7 0.000010605 -0.000008407 -0.000004303 9 7 0.000000141 0.000004481 0.000002919 10 7 -0.000000183 -0.000005511 -0.000000412 11 6 0.000008648 0.000005822 -0.000007505 12 6 -0.000008532 0.000014786 0.000003505 13 6 -0.000001523 0.000006964 -0.000006072 14 6 0.000005522 -0.000000607 -0.000001897 15 6 -0.000008177 0.000013022 0.000002950 16 6 0.000005997 -0.000005758 -0.000001966 17 6 0.000008155 0.000004793 0.000002900 18 6 -0.000003171 0.000005879 -0.000005820 19 6 0.000001996 -0.000003633 0.000014437 20 6 0.000002469 -0.000000708 -0.000002779 21 6 0.000001106 -0.000004089 -0.000002970 22 6 -0.000004685 -0.000004328 -0.000004332 23 6 -0.000005168 -0.000004775 0.000003048 24 6 0.000005745 0.000000020 -0.000005119 25 6 -0.000001332 -0.000002601 -0.000000328 26 6 -0.000001989 -0.000003928 0.000003728 27 6 -0.000000086 -0.000008745 -0.000004209 28 6 -0.000001080 0.000000885 0.000004548 29 6 0.000000694 -0.000003064 -0.000001209 30 6 -0.000000075 0.000003799 0.000001020 31 6 -0.000000430 -0.000001351 -0.000003049 32 1 -0.000001035 0.000000355 0.000002210 33 1 0.000005303 -0.000001420 0.000000628 34 1 -0.000000649 0.000002683 0.000000252 35 1 -0.000001356 -0.000000337 -0.000002044 36 1 0.000000781 -0.000002891 0.000000770 37 1 -0.000000922 -0.000001443 -0.000001881 38 1 -0.000000430 -0.000001366 -0.000001858 39 1 -0.000000830 -0.000002493 -0.000000426 40 1 -0.000000157 -0.000001683 0.000001001 41 1 -0.000000378 -0.000001989 0.000001248 42 1 0.000001764 0.000000725 0.000000085 43 1 -0.000003059 0.000003100 0.000003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014786 RMS 0.000004303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006953 RMS 0.000002165 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00004 0.00031 0.00111 0.00310 0.00772 Eigenvalues --- 0.00933 0.01491 0.01564 0.01648 0.01747 Eigenvalues --- 0.01808 0.01827 0.01921 0.02012 0.02036 Eigenvalues --- 0.02073 0.02101 0.02146 0.02160 0.02183 Eigenvalues --- 0.02188 0.02206 0.02219 0.02266 0.02343 Eigenvalues --- 0.02450 0.02517 0.02537 0.02573 0.02691 Eigenvalues --- 0.03075 0.03359 0.04449 0.05029 0.05660 Eigenvalues --- 0.05813 0.05830 0.06526 0.06737 0.07175 Eigenvalues --- 0.07560 0.08322 0.09203 0.10507 0.12358 Eigenvalues --- 0.12866 0.14912 0.15760 0.15850 0.15915 Eigenvalues --- 0.15974 0.16001 0.16008 0.16044 0.16356 Eigenvalues --- 0.16794 0.16925 0.17947 0.19365 0.20997 Eigenvalues --- 0.21926 0.22439 0.22725 0.23044 0.23586 Eigenvalues --- 0.23771 0.24012 0.24554 0.24777 0.25060 Eigenvalues --- 0.25525 0.26011 0.27046 0.27868 0.29412 Eigenvalues --- 0.29584 0.30457 0.30747 0.32160 0.32474 Eigenvalues --- 0.32722 0.33507 0.34405 0.34792 0.34966 Eigenvalues --- 0.35121 0.35189 0.35304 0.35409 0.35424 Eigenvalues --- 0.35445 0.35538 0.35657 0.35876 0.35925 Eigenvalues --- 0.36133 0.36903 0.38856 0.40018 0.42436 Eigenvalues --- 0.42952 0.43048 0.45724 0.45727 0.46513 Eigenvalues --- 0.46791 0.47240 0.48083 0.48946 0.49511 Eigenvalues --- 0.50968 0.51141 0.52049 0.52266 0.53928 Eigenvalues --- 0.55025 0.56074 0.57013 0.58588 0.61838 Eigenvalues --- 0.64649 0.66702 1.29479 Eigenvalue 1 is 3.61D-05 Eigenvector: D75 D76 D77 D78 D79 1 -0.39362 -0.38126 -0.36894 -0.35657 -0.32358 D80 D88 D87 D86 D85 1 -0.31121 -0.18130 -0.17504 -0.16672 -0.16046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 RFO step: Lambda=-8.03965507D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00014 -0.00014 Iteration 1 RMS(Cart)= 0.00776068 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 -0.00001 -0.00000 -0.00002 -0.00002 3.29514 R2 3.23903 0.00000 0.00000 -0.00004 -0.00004 3.23898 R3 2.53571 0.00001 0.00000 0.00019 0.00019 2.53591 R4 2.54983 -0.00000 -0.00000 -0.00013 -0.00013 2.54970 R5 1.84804 -0.00000 0.00000 -0.00012 -0.00012 1.84792 R6 2.60627 0.00001 -0.00000 0.00006 0.00006 2.60633 R7 2.56110 -0.00000 -0.00000 -0.00002 -0.00002 2.56108 R8 2.49874 -0.00000 0.00000 0.00019 0.00019 2.49892 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49600 0.00000 0.00000 0.00003 0.00003 2.49603 R11 2.53399 -0.00000 0.00000 -0.00009 -0.00009 2.53391 R12 2.74947 -0.00000 -0.00000 0.00012 0.00012 2.74959 R13 2.45744 0.00000 0.00000 0.00002 0.00002 2.45746 R14 2.60385 -0.00000 -0.00000 0.00005 0.00005 2.60390 R15 2.18838 -0.00000 -0.00000 0.00002 0.00002 2.18840 R16 2.04158 -0.00000 0.00000 0.00001 0.00001 2.04159 R17 2.04161 -0.00000 -0.00000 -0.00002 -0.00002 2.04159 R18 2.86574 -0.00000 0.00000 0.00005 0.00005 2.86579 R19 2.05417 0.00000 -0.00000 -0.00002 -0.00002 2.05415 R20 2.06607 -0.00000 -0.00000 -0.00001 -0.00001 2.06605 R21 2.94996 0.00000 0.00000 0.00021 0.00021 2.95017 R22 2.77737 -0.00000 -0.00000 -0.00004 -0.00004 2.77733 R23 2.79950 -0.00000 -0.00000 -0.00013 -0.00013 2.79938 R24 2.78123 -0.00001 -0.00000 -0.00005 -0.00005 2.78118 R25 2.98078 -0.00000 -0.00000 -0.00001 -0.00001 2.98078 R26 2.54476 0.00000 0.00000 -0.00001 -0.00001 2.54475 R27 2.04657 -0.00000 -0.00000 0.00002 0.00002 2.04659 R28 2.74562 -0.00000 -0.00000 -0.00011 -0.00011 2.74551 R29 2.54389 -0.00000 0.00000 0.00005 0.00005 2.54394 R30 2.05715 -0.00000 -0.00000 -0.00002 -0.00002 2.05713 R31 2.51867 -0.00000 0.00000 0.00006 0.00006 2.51872 R32 2.79272 -0.00001 -0.00000 0.00023 0.00023 2.79295 R33 2.05131 -0.00000 -0.00000 -0.00002 -0.00002 2.05129 R34 2.58559 0.00000 -0.00000 -0.00002 -0.00002 2.58557 R35 2.04112 0.00000 0.00000 -0.00004 -0.00004 2.04108 R36 2.78782 -0.00000 -0.00000 0.00010 0.00010 2.78792 R37 2.64834 0.00000 -0.00000 0.00010 0.00010 2.64843 R38 2.64711 0.00000 -0.00000 -0.00003 -0.00003 2.64709 R39 2.61845 -0.00000 0.00000 -0.00004 -0.00004 2.61841 R40 2.04934 -0.00000 0.00000 -0.00001 -0.00001 2.04933 R41 2.64609 0.00000 0.00000 0.00002 0.00002 2.64611 R42 2.04859 0.00000 -0.00000 -0.00002 -0.00002 2.04858 R43 2.64375 0.00000 0.00000 -0.00006 -0.00006 2.64369 R44 2.71733 -0.00000 -0.00000 -0.00002 -0.00002 2.71731 R45 2.62078 -0.00000 -0.00000 0.00004 0.00004 2.62082 R46 2.04889 0.00000 0.00000 -0.00001 -0.00001 2.04888 R47 2.04726 -0.00000 0.00000 -0.00004 -0.00004 2.04722 A1 1.55367 0.00000 0.00000 0.00006 0.00006 1.55373 A2 1.87031 -0.00000 0.00000 0.00017 0.00017 1.87048 A3 1.79477 0.00000 0.00000 0.00009 0.00009 1.79487 A4 1.79501 -0.00000 -0.00000 0.00015 0.00015 1.79517 A5 1.91219 0.00000 0.00000 -0.00003 -0.00003 1.91216 A6 2.09746 -0.00000 0.00000 0.00010 0.00010 2.09756 A7 2.27351 -0.00000 -0.00000 -0.00008 -0.00009 2.27343 A8 1.94961 -0.00001 -0.00000 0.00011 0.00011 1.94972 A9 1.99857 -0.00000 -0.00000 -0.00016 -0.00016 1.99841 A10 2.15959 0.00000 0.00000 0.00010 0.00010 2.15970 A11 2.12502 -0.00000 -0.00000 0.00006 0.00006 2.12508 A12 1.92420 -0.00000 -0.00000 -0.00005 -0.00005 1.92415 A13 2.21697 0.00000 -0.00000 -0.00005 -0.00005 2.21693 A14 2.14200 0.00000 0.00000 0.00010 0.00010 2.14210 A15 1.92404 -0.00001 0.00000 0.00012 0.00012 1.92417 A16 1.88822 0.00000 0.00000 0.00007 0.00007 1.88829 A17 1.90414 0.00000 0.00000 -0.00007 -0.00007 1.90407 A18 1.96319 0.00000 0.00000 0.00021 0.00021 1.96340 A19 1.87327 -0.00000 -0.00000 -0.00031 -0.00031 1.87296 A20 1.91041 -0.00000 -0.00000 -0.00004 -0.00004 1.91036 A21 1.97948 0.00000 0.00000 -0.00032 -0.00032 1.97917 A22 2.00568 0.00000 0.00000 -0.00028 -0.00028 2.00540 A23 2.00209 -0.00000 -0.00000 0.00025 0.00025 2.00234 A24 2.11732 -0.00000 -0.00000 0.00034 0.00034 2.11767 A25 2.10861 0.00000 -0.00000 0.00022 0.00022 2.10883 A26 2.03186 -0.00000 -0.00000 -0.00017 -0.00017 2.03169 A27 2.14731 -0.00000 0.00000 -0.00025 -0.00025 2.14705 A28 1.94764 0.00000 0.00000 0.00019 0.00019 1.94783 A29 2.07646 -0.00000 0.00000 -0.00021 -0.00021 2.07625 A30 2.10662 0.00000 0.00000 0.00033 0.00033 2.10695 A31 2.10010 -0.00000 -0.00000 -0.00001 -0.00001 2.10009 A32 2.08539 0.00000 0.00000 -0.00011 -0.00011 2.08528 A33 2.09760 0.00000 -0.00000 0.00011 0.00011 2.09771 A34 2.10964 0.00000 -0.00000 -0.00013 -0.00013 2.10952 A35 2.07429 -0.00000 -0.00000 0.00004 0.00004 2.07433 A36 2.08172 0.00000 0.00000 0.00006 0.00006 2.08178 A37 2.01782 -0.00000 -0.00000 -0.00006 -0.00006 2.01776 A38 2.06520 -0.00000 -0.00000 0.00013 0.00013 2.06533 A39 2.18076 0.00000 0.00000 -0.00009 -0.00009 2.18067 A40 2.15295 0.00000 0.00000 0.00010 0.00010 2.15305 A41 2.06055 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-0.00000 -0.00000 0.00064 0.00064 2.74821 D74 -0.25172 -0.00000 -0.00000 0.00062 0.00062 -0.25110 D75 -0.11182 0.00000 0.00000 0.00815 0.00815 -0.10367 D76 3.01657 0.00000 0.00000 0.00787 0.00788 3.02444 D77 1.20780 0.00000 0.00000 0.00771 0.00771 1.21551 D78 -1.94699 0.00000 0.00000 0.00744 0.00744 -1.93956 D79 -2.72922 0.00000 0.00000 0.00682 0.00682 -2.72240 D80 0.39917 0.00000 0.00000 0.00654 0.00654 0.40571 D81 0.00781 0.00000 0.00000 -0.00023 -0.00023 0.00758 D82 -3.13911 -0.00000 -0.00000 -0.00068 -0.00068 -3.13979 D83 -3.13396 0.00000 0.00000 0.00045 0.00045 -3.13350 D84 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D85 -3.07131 -0.00000 0.00003 0.00131 0.00134 -3.06997 D86 0.07161 -0.00000 0.00003 0.00160 0.00163 0.07324 D87 0.07583 0.00000 0.00003 0.00178 0.00181 0.07765 D88 -3.06443 0.00000 0.00003 0.00207 0.00211 -3.06232 D89 -3.13610 0.00000 0.00000 0.00036 0.00036 -3.13574 D90 0.01036 0.00000 0.00000 0.00023 0.00024 0.01060 D91 0.00417 0.00000 0.00000 0.00007 0.00007 0.00424 D92 -3.13255 -0.00000 0.00000 -0.00006 -0.00005 -3.13261 D93 3.13707 -0.00000 -0.00000 -0.00028 -0.00028 3.13679 D94 -0.00351 -0.00000 -0.00000 -0.00031 -0.00031 -0.00381 D95 -0.00323 -0.00000 -0.00000 0.00001 0.00000 -0.00322 D96 3.13938 -0.00000 -0.00000 -0.00002 -0.00002 3.13936 D97 -0.00213 0.00000 -0.00000 -0.00002 -0.00002 -0.00215 D98 -3.14139 -0.00000 0.00000 -0.00015 -0.00015 -3.14154 D99 3.13466 0.00000 -0.00000 0.00010 0.00010 3.13476 D100 -0.00460 0.00000 -0.00000 -0.00002 -0.00002 -0.00462 D101 -0.00089 -0.00000 -0.00000 -0.00010 -0.00010 -0.00099 D102 -3.14109 -0.00000 0.00000 -0.00016 -0.00016 -3.14126 D103 3.13838 0.00000 -0.00000 0.00003 0.00003 3.13840 D104 -0.00183 -0.00000 -0.00000 -0.00004 -0.00004 -0.00186 D105 0.00182 0.00000 0.00000 0.00017 0.00017 0.00199 D106 -3.14085 0.00000 0.00000 0.00006 0.00006 -3.14079 D107 -3.14116 0.00000 0.00000 0.00024 0.00024 -3.14093 D108 -0.00065 0.00000 0.00000 0.00012 0.00012 -0.00053 D109 0.00026 -0.00000 0.00000 -0.00012 -0.00012 0.00014 D110 3.14083 -0.00000 -0.00000 -0.00010 -0.00010 3.14073 D111 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D112 0.00032 0.00000 0.00000 0.00002 0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.029440 0.000006 NO RMS Displacement 0.007762 0.000004 NO Predicted change in Energy=-5.177877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662658 5.293663 7.302794 2 9 0 -1.111477 7.921441 3.856331 3 9 0 3.890019 9.620183 3.887476 4 8 0 3.117164 5.623329 4.901424 5 1 0 3.256056 5.388226 3.962446 6 7 0 5.245427 7.462212 0.944803 7 7 0 4.343816 6.055463 2.452853 8 7 0 4.948526 7.089018 3.077035 9 7 0 2.057902 7.540488 8.479416 10 7 0 -0.405546 9.421649 15.437360 11 6 0 4.545161 6.325063 1.175590 12 6 0 5.477476 7.917066 2.164610 13 6 0 4.941384 7.171641 4.529690 14 6 0 3.543101 6.925196 5.062493 15 6 0 2.422590 8.004355 4.931703 16 6 0 1.065757 7.508828 4.603217 17 6 0 0.118505 8.360026 4.165522 18 6 0 0.347556 9.791128 4.266976 19 6 0 1.635174 10.179782 4.210203 20 6 0 2.660852 9.343835 4.370425 21 6 0 3.082739 7.574190 6.298167 22 6 0 2.304547 6.913657 7.367043 23 6 0 1.021902 5.516611 8.876806 24 6 0 1.329694 6.761997 9.352535 25 6 0 0.954526 7.317627 10.666709 26 6 0 0.288756 6.538727 11.622867 27 6 0 -0.064123 7.074823 12.850861 28 6 0 0.250757 8.408421 13.139142 29 6 0 0.918433 9.196384 12.195493 30 6 0 1.265644 8.649498 10.969203 31 6 0 -0.112889 8.969405 14.412222 32 1 0 4.173870 5.679651 0.392795 33 1 0 6.007043 8.819852 2.432409 34 1 0 0.836647 6.458101 4.731251 35 1 0 -0.483067 10.427278 4.567642 36 1 0 3.711571 8.367349 6.690304 37 1 0 0.461762 4.726077 9.354195 38 1 0 0.045097 5.502860 11.413919 39 1 0 -0.578980 6.468519 13.587409 40 1 0 1.159902 10.228064 12.425405 41 1 0 1.782142 9.250449 10.230479 42 1 0 5.329916 8.145601 4.816110 43 1 0 5.587010 6.388269 4.935670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.145790 0.000000 3 F 5.945108 5.282202 0.000000 4 O 2.826809 4.924932 4.195264 0.000000 5 H 3.702133 5.050127 4.279836 0.977877 0.000000 6 N 7.613336 7.007005 3.892723 4.854466 4.167156 7 N 5.593825 5.933957 3.869277 2.772529 1.976689 8 N 5.645996 6.166350 2.860778 2.971620 2.557558 9 N 2.566881 5.618096 5.363553 4.195183 5.144980 10 N 9.353550 11.699111 12.324412 11.740642 12.702342 11 C 6.849471 6.460058 4.317563 4.051351 3.210300 12 C 6.916359 6.802664 2.896359 4.280473 3.816013 13 C 4.686891 6.136183 2.741015 2.421411 2.518465 14 C 3.349166 4.910441 2.960401 1.379211 1.911747 15 C 3.680683 3.694987 2.419640 2.480451 2.911745 16 C 3.542734 2.338469 3.598133 2.802197 3.115277 17 C 4.650750 1.341944 3.986179 4.125897 4.326322 18 C 5.583268 2.406894 3.566832 5.044185 5.285609 19 C 5.782650 3.573433 2.345556 4.841007 5.064351 20 C 5.098929 4.064230 1.349245 3.785809 4.020891 21 C 2.868224 4.865655 3.263315 2.399569 3.203759 22 C 1.743711 5.000996 4.684698 2.899064 3.850142 23 C 1.713997 5.961517 7.068155 4.495016 5.399894 24 C 2.543287 6.124695 6.677677 4.929909 5.886525 25 C 3.989210 7.142423 7.738015 6.386404 7.346208 26 C 4.701151 8.011968 9.071976 7.349533 8.295214 27 C 6.077446 9.094794 10.122073 8.684525 9.637018 28 C 6.764476 9.394861 10.015284 9.156038 10.117566 29 C 6.302666 8.676846 8.833633 8.414546 9.367476 30 C 4.986161 7.534835 7.614489 7.028781 7.980744 31 C 8.198024 10.654682 11.279054 10.587008 11.548699 32 H 7.362287 6.704968 5.274576 4.631148 3.697258 33 H 7.418109 7.314918 2.690639 4.966406 4.656716 34 H 2.941266 2.588829 4.475914 2.434454 2.754856 35 H 6.199935 2.679567 4.498657 6.012570 6.303915 36 H 3.744428 5.611777 3.075269 3.329123 4.064958 37 H 2.443880 6.550721 8.098780 5.261501 6.108803 38 H 4.422851 8.018999 9.401229 7.201715 8.114668 39 H 6.775073 9.853346 11.135243 9.477456 10.417027 40 H 7.130372 9.160169 8.984391 9.035748 9.971939 41 H 4.923592 7.125241 6.694291 6.583092 7.508490 42 H 5.269339 6.516362 2.260543 3.356398 3.554259 43 H 4.711897 6.955956 3.797862 2.585816 2.716726 6 7 8 9 10 6 N 0.000000 7 N 2.250791 0.000000 8 N 2.184911 1.350375 0.000000 9 N 8.181493 6.614391 6.143717 0.000000 10 N 15.678237 14.229725 13.670585 7.617107 0.000000 11 C 1.355264 1.320843 2.088498 7.810864 15.410919 12 C 1.322373 2.198599 1.340885 7.191110 14.595876 13 C 3.609472 2.432323 1.455020 4.904166 12.354329 14 C 4.487948 2.864926 2.438053 3.776210 11.378135 15 C 4.915048 3.692423 3.264657 3.596448 10.971596 16 C 5.554800 4.181149 4.193014 4.001284 11.099652 17 C 6.120819 5.108571 5.111689 4.800269 11.333844 18 C 6.360018 5.763361 5.466835 5.072998 11.201837 19 C 5.575119 5.237846 4.670674 5.036939 11.436274 20 C 4.685662 4.162072 3.462732 4.527628 11.484158 21 C 5.774796 4.322417 3.753964 2.410243 9.955204 22 C 7.084833 5.389284 5.042375 1.300432 8.874945 23 C 9.194574 7.252078 7.178313 2.308093 7.767097 24 C 9.301249 7.562390 7.251537 1.377924 6.863665 25 C 10.627708 8.974841 8.579478 2.459950 5.388489 26 C 11.808576 10.038238 9.749232 3.743620 4.831527 27 C 13.042071 11.339647 10.984285 4.881533 3.509150 28 C 13.211508 11.682736 11.182838 5.072684 2.595991 29 C 12.178188 10.794335 10.189648 4.224880 3.509041 30 C 10.850665 9.419787 8.847883 2.838418 4.832548 31 C 14.572390 13.091210 12.555486 6.477061 1.158050 32 H 2.151852 2.100941 3.129145 8.563497 16.165164 33 H 2.153189 3.226234 2.128800 7.334765 14.512484 34 H 5.897692 4.201601 4.476834 4.088003 11.177944 35 H 7.398123 6.847182 6.547373 5.485622 10.916413 36 H 6.015211 4.868320 4.027394 2.572789 9.724875 37 H 10.054241 8.029080 8.069528 3.351688 7.733402 38 H 11.852632 9.954148 9.801181 4.100563 5.634542 39 H 13.955165 12.181251 11.891438 5.847551 3.489035 40 H 12.495826 11.269414 10.564057 4.858013 3.488955 41 H 10.070547 8.789856 8.116005 2.462972 5.650389 42 H 3.932070 3.305458 2.070316 4.948944 12.138154 43 H 4.146933 2.796547 2.086441 5.132284 12.465857 11 12 13 14 15 11 C 0.000000 12 C 2.093286 0.000000 13 C 3.481907 2.537057 0.000000 14 C 4.058608 3.622615 1.516512 0.000000 15 C 4.629656 4.122711 2.683160 1.561165 0.000000 16 C 5.025553 5.057344 3.890962 2.586270 1.481366 17 C 5.716297 5.737458 4.980465 3.819837 2.454046 18 C 6.260205 5.852190 5.294713 4.365538 2.817833 19 C 5.704013 4.905876 4.481295 3.867676 2.423442 20 C 4.782320 3.851579 3.153509 2.665922 1.471736 21 C 5.471727 4.789428 2.596944 1.469699 1.577360 22 C 6.610665 6.175728 3.882014 2.616314 2.671037 23 C 8.507389 8.406420 6.082670 4.784301 4.869767 24 C 8.797305 8.378816 6.039201 4.830141 4.720343 25 C 10.196038 9.648942 7.319791 6.185625 5.959623 26 C 11.283095 10.875719 8.506508 7.333391 7.174468 27 C 12.574561 12.067089 9.711146 8.584470 8.352295 28 C 12.880562 12.165540 9.882017 8.847132 8.499541 29 C 11.951398 11.092346 8.890908 7.932645 7.513060 30 C 10.586458 9.787586 7.560586 6.561193 6.181112 31 C 14.279300 13.504206 11.244646 10.245120 9.861046 32 H 1.080362 3.137634 4.464192 4.873944 5.391930 33 H 3.152882 1.080361 2.872423 4.071618 4.445200 34 H 5.139407 5.500320 4.171167 2.766368 2.224028 35 H 7.322381 6.899551 6.326553 5.359056 3.800781 36 H 5.939518 4.878840 2.758697 2.181274 2.210411 37 H 9.280112 9.328983 7.023079 5.722716 5.843834 38 H 11.213830 10.994946 8.611101 7.389159 7.343642 39 H 13.428725 13.009969 10.630666 9.480205 9.289213 40 H 12.379488 11.369523 9.272736 8.414335 7.918007 41 H 9.908742 8.971713 6.841143 5.934295 5.480871 42 H 4.145309 2.665418 1.087011 2.177798 2.913050 43 H 3.902262 3.166701 1.093309 2.117059 3.553210 16 17 18 19 20 16 C 0.000000 17 C 1.346626 0.000000 18 C 2.416147 1.452862 0.000000 19 C 2.759111 2.369344 1.346193 0.000000 20 C 2.442493 2.733750 2.358413 1.332852 0.000000 21 C 2.635402 3.735291 4.064699 3.639252 2.650627 22 C 3.086675 4.137693 4.660480 4.591435 3.874589 23 C 4.715338 5.576498 6.322718 6.625590 6.135248 24 C 4.814919 5.561096 6.000262 6.182084 5.767087 25 C 6.067525 6.637090 6.887902 7.095187 6.830831 26 C 7.128836 7.678419 8.043053 8.367659 8.129783 27 C 8.335983 8.781812 9.012816 9.337524 9.191936 28 C 8.621804 8.974725 8.979787 9.207621 9.141879 29 C 7.778959 8.112942 7.971261 8.077478 8.018070 30 C 6.470461 6.905781 6.860470 6.939914 6.780308 31 C 9.986945 10.267412 10.188879 10.421225 10.424563 32 H 5.543817 6.153362 6.823064 6.424076 5.615782 33 H 5.554053 6.155485 6.028168 4.911538 3.902238 34 H 1.083011 2.110237 3.400564 3.841881 3.432985 35 H 3.304159 2.190232 1.088587 2.162397 3.331211 36 H 3.477546 4.391435 4.383636 3.707727 2.727521 37 H 5.538980 6.343953 7.179664 7.588178 7.141263 38 H 7.172957 7.791537 8.340234 8.734728 8.438368 39 H 9.192557 9.635157 9.938243 10.325113 10.184142 40 H 8.281891 8.532276 8.210406 8.229080 8.241201 41 H 5.934014 6.351712 6.157412 6.093356 5.926304 42 H 4.316695 5.256239 5.275720 4.261002 2.959443 43 H 4.669893 5.863915 6.283190 5.524390 4.197294 21 22 23 24 25 21 C 0.000000 22 C 1.477966 0.000000 23 C 3.889737 2.424108 0.000000 24 C 3.614138 2.217097 1.368225 0.000000 25 C 4.866135 3.587972 2.540069 1.475306 0.000000 26 C 6.101717 4.723984 3.020443 2.507550 1.401489 27 C 7.286282 5.975686 4.404610 3.778739 2.422214 28 C 7.450839 6.306306 5.208142 4.267693 2.792499 29 C 6.488003 5.517797 4.956321 3.765340 2.422439 30 C 5.126081 4.131346 3.775251 2.486036 1.400778 31 C 8.831566 7.726878 6.621961 5.705622 4.230439 32 H 6.297084 7.325113 9.052067 9.462439 10.890383 33 H 5.004729 6.456986 8.791659 8.602355 9.776927 34 H 2.957332 3.051175 4.255155 4.657437 5.998528 35 H 4.883626 5.287057 6.704362 6.294091 6.995371 36 H 1.085497 2.133288 4.487964 3.916373 4.951264 37 H 4.931589 3.482834 1.080093 2.213205 2.946462 38 H 6.299888 4.844859 2.718691 2.735857 2.163044 39 H 8.231874 6.870650 5.065446 4.654387 3.406334 40 H 6.948625 6.154878 5.899948 4.635189 3.406734 41 H 4.468162 3.732662 4.043753 2.677291 2.147334 42 H 2.751874 4.144612 6.477640 6.204458 7.352489 43 H 3.087746 4.118515 6.093648 6.145983 7.427544 26 27 28 29 30 26 C 0.000000 27 C 1.385602 0.000000 28 C 2.407548 1.400264 0.000000 29 C 2.790615 2.428156 1.398982 0.000000 30 C 2.415976 2.790791 2.407643 1.386876 0.000000 31 C 3.721561 2.455538 1.437941 2.455409 3.722509 32 H 11.914136 13.232932 13.612728 12.738483 11.363898 33 H 11.061955 12.183937 12.162986 11.016058 9.766613 34 H 6.913831 8.192667 8.650991 7.951088 6.625580 35 H 8.092758 8.945735 8.836565 7.852605 6.870115 36 H 6.276122 7.340229 7.318910 6.228646 4.936715 37 H 2.909038 4.244978 5.284884 5.316499 4.318299 38 H 1.084458 2.132557 3.385406 3.875008 3.404238 39 H 2.148795 1.084060 2.156994 3.408947 3.874830 40 H 3.874812 3.409131 2.155705 1.084219 2.150250 41 H 3.394463 3.874073 3.393298 2.147137 1.083340 42 H 8.621327 9.736501 9.753963 8.661445 7.391399 43 H 8.533037 9.749713 9.992675 9.076681 7.758278 31 32 33 34 35 31 C 0.000000 32 H 15.024750 0.000000 33 H 13.453321 4.169102 0.000000 34 H 10.046366 5.528584 6.131521 0.000000 35 H 9.958824 7.852157 7.018873 4.186022 0.000000 36 H 8.638113 6.862657 4.858355 3.968414 5.132640 37 H 6.627193 9.746576 9.768329 4.950965 7.503831 38 H 4.586035 11.770437 11.278951 6.796844 8.449873 39 H 2.674319 14.046698 13.165807 8.968592 9.850744 40 H 2.674259 13.211955 11.195436 8.574213 8.030160 41 H 4.599685 10.735501 8.879476 6.239605 6.211587 42 H 11.062918 5.194523 2.568101 4.800451 6.249685 43 H 11.355885 4.810075 3.515016 4.755272 7.300333 36 37 38 39 40 36 H 0.000000 37 H 5.560256 0.000000 38 H 6.630300 2.240416 0.000000 39 H 8.341729 4.694609 2.458868 0.000000 40 H 6.547111 6.339683 4.959178 4.302109 0.000000 41 H 4.127397 4.793872 4.296775 4.958125 2.482058 42 H 2.486124 7.482399 8.856889 10.708097 8.923398 43 H 3.242339 6.968099 8.571140 10.624427 9.509964 41 42 43 41 H 0.000000 42 H 6.566794 0.000000 43 H 7.120680 1.780058 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3280965 0.0638230 0.0619261 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.6002753493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.005474 -0.001889 0.001593 Rot= 1.000000 0.000040 0.000063 -0.000106 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2499 1757. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2344 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387452 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017348 -0.000003912 -0.000064054 2 9 0.000053092 0.000030224 0.000018441 3 9 0.000052455 0.000003223 -0.000025868 4 8 -0.000007694 -0.000001571 0.000147689 5 1 0.000021060 -0.000008834 -0.000063356 6 7 0.000037211 0.000044724 0.000045686 7 7 -0.000031037 -0.000057842 0.000021110 8 7 -0.000063868 0.000022564 0.000027582 9 7 0.000040109 0.000010026 0.000017258 10 7 0.000001998 -0.000027855 -0.000020432 11 6 0.000035764 0.000069383 0.000070094 12 6 0.000012892 -0.000037695 -0.000128052 13 6 0.000020834 -0.000017493 -0.000008957 14 6 -0.000074713 -0.000078906 -0.000031075 15 6 0.000073915 0.000058801 -0.000017607 16 6 0.000017077 -0.000009153 0.000003095 17 6 -0.000085178 -0.000031866 -0.000011965 18 6 0.000039412 -0.000005339 -0.000013067 19 6 0.000020225 0.000023395 0.000025958 20 6 -0.000099592 -0.000011426 0.000011240 21 6 -0.000062399 -0.000021170 -0.000039328 22 6 0.000014456 0.000012581 0.000051949 23 6 0.000003039 -0.000003099 0.000002264 24 6 -0.000004760 0.000022362 -0.000021189 25 6 -0.000019187 -0.000021425 -0.000003628 26 6 0.000005976 -0.000000855 -0.000029371 27 6 0.000002016 0.000016646 -0.000010954 28 6 -0.000014465 -0.000024786 0.000031482 29 6 0.000002510 -0.000015704 -0.000033206 30 6 0.000013365 0.000006076 0.000014795 31 6 0.000002384 0.000035625 0.000024583 32 1 -0.000000902 0.000006160 0.000007046 33 1 -0.000009773 0.000013220 -0.000001187 34 1 -0.000002215 0.000006789 -0.000002666 35 1 -0.000012277 -0.000002577 -0.000004824 36 1 -0.000012704 0.000005407 0.000023683 37 1 -0.000010311 -0.000011625 0.000015437 38 1 0.000015060 -0.000008519 -0.000023609 39 1 -0.000000398 0.000001340 0.000009569 40 1 -0.000003827 0.000000624 0.000008698 41 1 0.000008866 0.000000683 -0.000017745 42 1 -0.000005903 0.000009889 -0.000005414 43 1 0.000010141 0.000001911 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147689 RMS 0.000034371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113897 RMS 0.000023720 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 DE= 6.75D-07 DEPred=-5.18D-08 R=-1.30D+01 Trust test=-1.30D+01 RLast= 1.99D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00003 0.00069 0.00211 0.00292 0.00672 Eigenvalues --- 0.00833 0.01514 0.01567 0.01667 0.01755 Eigenvalues --- 0.01807 0.01835 0.01925 0.02003 0.02063 Eigenvalues --- 0.02075 0.02101 0.02146 0.02159 0.02184 Eigenvalues --- 0.02192 0.02206 0.02219 0.02265 0.02335 Eigenvalues --- 0.02454 0.02517 0.02543 0.02565 0.02684 Eigenvalues --- 0.02955 0.03461 0.04502 0.04996 0.05680 Eigenvalues --- 0.05825 0.05914 0.06547 0.06697 0.07129 Eigenvalues --- 0.07813 0.08519 0.09110 0.10166 0.12647 Eigenvalues --- 0.12833 0.14850 0.15714 0.15903 0.15978 Eigenvalues --- 0.15991 0.16001 0.16017 0.16081 0.16291 Eigenvalues --- 0.16847 0.16990 0.17859 0.19631 0.21058 Eigenvalues --- 0.21995 0.22630 0.22791 0.23153 0.23592 Eigenvalues --- 0.23844 0.24032 0.24559 0.24721 0.25071 Eigenvalues --- 0.25471 0.26029 0.27217 0.28004 0.29276 Eigenvalues --- 0.29804 0.30301 0.30577 0.32104 0.32313 Eigenvalues --- 0.33290 0.33794 0.34351 0.34879 0.34981 Eigenvalues --- 0.35082 0.35187 0.35309 0.35428 0.35451 Eigenvalues --- 0.35495 0.35538 0.35661 0.35868 0.35956 Eigenvalues --- 0.36244 0.36841 0.39235 0.40003 0.42465 Eigenvalues --- 0.43009 0.43826 0.45667 0.45816 0.46479 Eigenvalues --- 0.46858 0.47540 0.47943 0.48825 0.49226 Eigenvalues --- 0.50936 0.51167 0.52052 0.52203 0.53865 Eigenvalues --- 0.54781 0.55905 0.57046 0.58711 0.61638 Eigenvalues --- 0.64766 0.67488 1.29619 Eigenvalue 1 is 2.64D-05 Eigenvector: D87 D85 D88 D86 D57 1 0.42108 0.41629 0.41056 0.40577 0.16453 D53 D52 D51 D48 D58 1 0.14619 -0.14098 -0.13213 -0.11448 0.11431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 RFO step: Lambda=-1.50357369D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42834 0.51410 0.05756 Iteration 1 RMS(Cart)= 0.01153239 RMS(Int)= 0.00004491 Iteration 2 RMS(Cart)= 0.00007512 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 -0.00001 0.00007 -0.00023 -0.00017 3.29497 R2 3.23898 0.00000 0.00000 -0.00004 -0.00004 3.23895 R3 2.53591 -0.00006 -0.00015 -0.00006 -0.00022 2.53569 R4 2.54970 0.00006 0.00009 0.00029 0.00038 2.55008 R5 1.84792 0.00007 0.00006 0.00011 0.00017 1.84809 R6 2.60633 -0.00000 -0.00003 -0.00028 -0.00031 2.60602 R7 2.56108 -0.00000 0.00004 0.00000 0.00004 2.56112 R8 2.49892 -0.00011 -0.00011 -0.00020 -0.00031 2.49861 R9 2.55184 -0.00002 0.00000 0.00009 0.00009 2.55193 R10 2.49603 -0.00001 -0.00004 -0.00001 -0.00004 2.49599 R11 2.53391 0.00005 0.00005 0.00012 0.00017 2.53408 R12 2.74959 -0.00004 -0.00004 -0.00031 -0.00036 2.74923 R13 2.45746 -0.00004 -0.00006 -0.00000 -0.00006 2.45740 R14 2.60390 -0.00003 0.00001 -0.00000 0.00000 2.60390 R15 2.18840 -0.00003 -0.00001 -0.00001 -0.00002 2.18838 R16 2.04159 -0.00001 -0.00001 -0.00002 -0.00003 2.04156 R17 2.04159 0.00000 0.00002 -0.00001 0.00001 2.04159 R18 2.86579 -0.00000 -0.00004 0.00015 0.00012 2.86591 R19 2.05415 0.00000 0.00001 -0.00010 -0.00009 2.05406 R20 2.06605 0.00001 0.00002 -0.00008 -0.00006 2.06599 R21 2.95017 -0.00000 -0.00025 0.00178 0.00153 2.95170 R22 2.77733 -0.00006 0.00008 -0.00066 -0.00059 2.77674 R23 2.79938 0.00000 0.00011 -0.00069 -0.00058 2.79879 R24 2.78118 -0.00000 0.00011 -0.00081 -0.00070 2.78048 R25 2.98078 0.00001 0.00000 0.00009 0.00009 2.98087 R26 2.54475 0.00001 -0.00001 0.00025 0.00024 2.54499 R27 2.04659 -0.00001 -0.00000 -0.00008 -0.00008 2.04652 R28 2.74551 0.00001 0.00007 -0.00047 -0.00041 2.74510 R29 2.54394 -0.00001 -0.00004 0.00063 0.00059 2.54452 R30 2.05713 0.00001 0.00002 0.00007 0.00009 2.05722 R31 2.51872 -0.00002 -0.00005 0.00045 0.00041 2.51913 R32 2.79295 -0.00008 -0.00012 -0.00019 -0.00031 2.79264 R33 2.05129 0.00000 0.00002 -0.00001 0.00001 2.05130 R34 2.58557 0.00001 0.00003 0.00013 0.00015 2.58572 R35 2.04108 0.00002 0.00001 0.00001 0.00003 2.04111 R36 2.78792 -0.00005 -0.00001 -0.00002 -0.00003 2.78789 R37 2.64843 -0.00004 -0.00004 0.00003 -0.00001 2.64842 R38 2.64709 -0.00000 0.00003 0.00018 0.00021 2.64729 R39 2.61841 0.00002 0.00002 -0.00010 -0.00008 2.61832 R40 2.04933 0.00001 -0.00002 -0.00004 -0.00006 2.04927 R41 2.64611 -0.00000 -0.00003 0.00015 0.00013 2.64624 R42 2.04858 0.00000 0.00002 0.00001 0.00003 2.04860 R43 2.64369 0.00002 0.00001 0.00008 0.00010 2.64379 R44 2.71731 0.00001 0.00002 -0.00018 -0.00016 2.71715 R45 2.62082 -0.00001 -0.00001 -0.00012 -0.00013 2.62068 R46 2.04888 0.00000 0.00000 0.00003 0.00004 2.04892 R47 2.04722 0.00002 0.00001 -0.00003 -0.00003 2.04719 A1 1.55373 -0.00004 -0.00005 0.00000 -0.00004 1.55368 A2 1.87048 -0.00002 -0.00010 -0.00005 -0.00014 1.87033 A3 1.79487 -0.00003 -0.00008 0.00011 0.00003 1.79490 A4 1.79517 -0.00007 -0.00007 -0.00018 -0.00025 1.79492 A5 1.91216 0.00002 -0.00001 0.00013 0.00013 1.91229 A6 2.09756 -0.00001 -0.00007 -0.00042 -0.00048 2.09708 A7 2.27343 -0.00001 0.00008 0.00027 0.00036 2.27378 A8 1.94972 -0.00006 0.00004 -0.00029 -0.00025 1.94947 A9 1.99841 0.00007 0.00010 0.00007 0.00016 1.99857 A10 2.15970 -0.00003 -0.00014 0.00037 0.00023 2.15993 A11 2.12508 -0.00004 0.00004 -0.00044 -0.00039 2.12469 A12 1.92415 0.00001 0.00006 -0.00014 -0.00008 1.92408 A13 2.21693 -0.00001 0.00003 0.00021 0.00023 2.21716 A14 2.14210 -0.00000 -0.00009 -0.00006 -0.00015 2.14194 A15 1.92417 -0.00001 -0.00007 -0.00050 -0.00057 1.92359 A16 1.88829 -0.00001 -0.00005 0.00033 0.00028 1.88857 A17 1.90407 0.00001 -0.00003 0.00039 0.00036 1.90443 A18 1.96340 -0.00000 -0.00016 0.00023 0.00007 1.96347 A19 1.87296 0.00001 0.00026 -0.00031 -0.00005 1.87291 A20 1.91036 0.00000 0.00006 -0.00013 -0.00007 1.91030 A21 1.97917 0.00004 0.00014 0.00035 0.00048 1.97965 A22 2.00540 0.00004 0.00014 0.00020 0.00034 2.00574 A23 2.00234 -0.00002 -0.00010 -0.00027 -0.00037 2.00197 A24 2.11767 -0.00007 -0.00016 -0.00076 -0.00092 2.11675 A25 2.10883 -0.00003 -0.00012 0.00044 0.00031 2.10914 A26 2.03169 -0.00002 0.00015 -0.00082 -0.00068 2.03102 A27 2.14705 0.00004 0.00014 0.00017 0.00032 2.14737 A28 1.94783 -0.00001 -0.00012 0.00034 0.00023 1.94806 A29 2.07625 -0.00001 0.00007 0.00040 0.00048 2.07673 A30 2.10695 0.00003 -0.00021 0.00002 -0.00018 2.10677 A31 2.10009 -0.00000 0.00005 -0.00017 -0.00012 2.09997 A32 2.08528 0.00001 0.00002 0.00037 0.00038 2.08567 A33 2.09771 -0.00000 -0.00006 -0.00020 -0.00027 2.09745 A34 2.10952 0.00001 0.00010 -0.00005 0.00005 2.10957 A35 2.07433 -0.00001 0.00006 -0.00046 -0.00039 2.07394 A36 2.08178 -0.00001 -0.00015 0.00043 0.00029 2.08206 A37 2.01776 0.00002 0.00005 0.00123 0.00127 2.01904 A38 2.06533 -0.00002 -0.00002 -0.00100 -0.00101 2.06432 A39 2.18067 0.00000 -0.00002 0.00003 0.00001 2.18067 A40 2.15305 -0.00002 -0.00006 -0.00176 -0.00183 2.15123 A41 2.06054 -0.00002 -0.00002 -0.00040 -0.00042 2.06012 A42 2.12888 -0.00000 0.00002 -0.00092 -0.00090 2.12798 A43 2.08528 0.00003 -0.00000 0.00152 0.00152 2.08680 A44 2.18416 -0.00005 -0.00020 -0.00032 -0.00052 2.18365 A45 2.03189 0.00003 0.00013 0.00023 0.00036 2.03225 A46 2.12708 0.00004 0.00085 0.00010 0.00095 2.12803 A47 1.93492 -0.00003 0.00002 0.00004 0.00006 1.93498 A48 1.95015 0.00000 -0.00035 -0.00032 -0.00067 1.94948 A49 1.99272 0.00007 0.00001 0.00024 0.00025 1.99297 A50 2.19246 -0.00010 -0.00000 -0.00038 -0.00039 2.19207 A51 2.09794 0.00003 -0.00000 0.00014 0.00014 2.09807 A52 1.93221 -0.00001 0.00006 -0.00014 -0.00008 1.93213 A53 2.09967 0.00001 -0.00022 0.00010 -0.00011 2.09956 A54 2.25130 -0.00000 0.00015 0.00004 0.00019 2.25149 A55 1.99634 0.00003 -0.00006 0.00018 0.00012 1.99646 A56 2.07836 -0.00002 -0.00014 -0.00001 -0.00015 2.07822 A57 2.20847 -0.00002 0.00020 -0.00018 0.00003 2.20850 A58 2.11673 -0.00003 0.00007 -0.00010 -0.00003 2.11671 A59 2.08745 0.00000 -0.00000 -0.00001 -0.00001 2.08744 A60 2.07900 0.00003 -0.00006 0.00010 0.00004 2.07904 A61 2.10667 -0.00001 0.00004 -0.00004 0.00000 2.10667 A62 2.10151 -0.00002 0.00002 -0.00004 -0.00002 2.10149 A63 2.07500 0.00003 -0.00005 0.00007 0.00002 2.07502 A64 2.08711 0.00000 0.00004 -0.00002 0.00001 2.08712 A65 2.10216 0.00001 0.00003 0.00012 0.00015 2.10232 A66 2.09391 -0.00001 -0.00007 -0.00010 -0.00017 2.09374 A67 2.10004 -0.00001 -0.00007 0.00003 -0.00005 2.09999 A68 2.09089 0.00001 0.00001 -0.00006 -0.00004 2.09085 A69 2.09226 0.00000 0.00006 0.00003 0.00009 2.09235 A70 2.08725 0.00001 0.00004 0.00002 0.00006 2.08732 A71 2.09348 -0.00001 -0.00008 -0.00008 -0.00016 2.09331 A72 2.10245 0.00001 0.00004 0.00006 0.00010 2.10255 A73 2.10630 -0.00002 0.00002 -0.00009 -0.00007 2.10623 A74 2.07838 -0.00000 -0.00006 -0.00007 -0.00013 2.07826 A75 2.09851 0.00002 0.00004 0.00016 0.00020 2.09870 A76 3.14204 -0.00003 -0.00012 -0.00067 -0.00079 3.14125 A77 3.14159 0.00000 0.00004 0.00026 0.00030 3.14189 D1 0.00828 0.00000 0.00018 0.00027 0.00045 0.00873 D2 3.13710 -0.00000 0.00046 0.00021 0.00067 3.13777 D3 -0.00857 -0.00000 0.00002 -0.00010 -0.00008 -0.00865 D4 3.13256 0.00000 0.00163 -0.00014 0.00150 3.13406 D5 -0.89794 -0.00000 -0.00040 0.00083 0.00043 -0.89751 D6 1.64401 -0.00000 -0.00029 0.00025 -0.00004 1.64397 D7 2.86350 0.00002 -0.00023 -0.00006 -0.00029 2.86322 D8 -0.00671 -0.00000 -0.00004 0.00011 0.00007 -0.00664 D9 3.13465 -0.00000 -0.00002 -0.00018 -0.00019 3.13445 D10 0.00559 0.00000 -0.00016 0.00019 0.00003 0.00562 D11 -3.13183 0.00001 0.00066 -0.00115 -0.00049 -3.13232 D12 -0.00115 -0.00000 -0.00030 0.00045 0.00015 -0.00100 D13 3.13274 0.00001 0.00124 -0.00109 0.00016 3.13290 D14 0.00497 0.00000 0.00021 -0.00035 -0.00014 0.00483 D15 -3.13640 0.00000 0.00019 -0.00007 0.00012 -3.13628 D16 -0.00298 -0.00000 0.00030 -0.00042 -0.00012 -0.00310 D17 3.13466 -0.00001 -0.00048 0.00085 0.00037 3.13503 D18 -3.13585 -0.00001 -0.00145 0.00133 -0.00012 -3.13597 D19 0.00178 -0.00001 -0.00222 0.00260 0.00037 0.00215 D20 -0.82746 -0.00001 0.00004 -0.00078 -0.00074 -0.82820 D21 -2.98117 0.00000 0.00032 -0.00096 -0.00064 -2.98181 D22 1.22511 0.00000 0.00029 -0.00121 -0.00092 1.22418 D23 2.30463 -0.00000 0.00194 -0.00268 -0.00073 2.30390 D24 0.15092 0.00001 0.00222 -0.00286 -0.00064 0.15028 D25 -1.92599 0.00001 0.00219 -0.00311 -0.00092 -1.92691 D26 -0.00550 -0.00001 -0.00033 -0.00036 -0.00069 -0.00619 D27 -3.13508 0.00000 -0.00059 -0.00030 -0.00089 -3.13597 D28 -0.00139 0.00000 0.00034 0.00028 0.00063 -0.00076 D29 -3.13766 -0.00000 -0.00061 0.00085 0.00024 -3.13743 D30 1.20735 0.00004 0.00063 0.00083 0.00146 1.20881 D31 -1.29163 -0.00000 0.00039 0.00105 0.00144 -1.29019 D32 -2.59595 0.00002 0.00046 0.00150 0.00196 -2.59399 D33 -2.96648 0.00002 0.00040 0.00106 0.00146 -2.96502 D34 0.81772 -0.00002 0.00016 0.00128 0.00144 0.81916 D35 -0.48660 -0.00000 0.00023 0.00173 0.00196 -0.48464 D36 -0.86434 0.00002 0.00055 0.00082 0.00138 -0.86296 D37 2.91987 -0.00002 0.00031 0.00105 0.00136 2.92122 D38 1.61555 0.00000 0.00039 0.00149 0.00188 1.61743 D39 -0.03917 -0.00003 -0.00019 -0.00126 -0.00145 -0.04062 D40 -2.55908 -0.00004 -0.00047 -0.00081 -0.00128 -2.56036 D41 2.45093 0.00001 0.00005 -0.00144 -0.00140 2.44953 D42 -0.06899 0.00000 -0.00023 -0.00099 -0.00122 -0.07021 D43 0.07295 0.00001 0.00085 0.00041 0.00126 0.07422 D44 2.67009 -0.00002 -0.00014 -0.00054 -0.00068 2.66941 D45 -2.39880 0.00000 0.00094 -0.00048 0.00045 -2.39835 D46 0.19834 -0.00003 -0.00006 -0.00144 -0.00150 0.19684 D47 -2.86866 -0.00002 -0.00070 0.00293 0.00223 -2.86643 D48 0.28812 -0.00002 -0.00080 0.00332 0.00252 0.29063 D49 -0.28007 0.00000 -0.00037 0.00253 0.00215 -0.27792 D50 2.87671 0.00001 -0.00048 0.00292 0.00243 2.87915 D51 2.30119 0.00002 -0.00086 0.00381 0.00295 2.30414 D52 -0.82521 0.00002 -0.00097 0.00420 0.00323 -0.82198 D53 0.05996 0.00001 0.00061 -0.00366 -0.00305 0.05691 D54 3.06482 0.00001 0.00059 -0.00213 -0.00154 3.06328 D55 -2.48600 0.00000 0.00027 -0.00287 -0.00259 -2.48859 D56 0.51886 0.00001 0.00026 -0.00134 -0.00108 0.51778 D57 1.22711 0.00000 0.00066 -0.00431 -0.00365 1.22346 D58 -2.05121 0.00000 0.00065 -0.00278 -0.00214 -2.05335 D59 -0.20763 0.00004 0.00073 -0.00145 -0.00072 -0.20835 D60 -2.55893 0.00001 0.00029 -0.00108 -0.00079 -2.55973 D61 2.32161 0.00004 0.00024 0.00007 0.00031 2.32192 D62 -0.02969 0.00002 -0.00020 0.00044 0.00024 -0.02945 D63 3.13376 0.00001 0.00004 0.00000 0.00004 3.13380 D64 -0.21037 0.00001 0.00014 -0.00046 -0.00033 -0.21070 D65 -0.02313 0.00000 0.00015 -0.00038 -0.00023 -0.02337 D66 2.91592 0.00000 0.00025 -0.00085 -0.00060 2.91532 D67 -2.83399 -0.00000 0.00043 -0.00273 -0.00229 -2.83628 D68 0.50756 -0.00000 0.00039 -0.00405 -0.00366 0.50390 D69 0.50603 -0.00000 0.00033 -0.00231 -0.00198 0.50405 D70 -2.43560 -0.00001 0.00029 -0.00364 -0.00335 -2.43896 D71 -0.27060 0.00000 -0.00050 0.00340 0.00290 -0.26770 D72 2.65606 0.00000 -0.00045 0.00470 0.00425 2.66032 D73 2.74821 -0.00001 0.00015 0.00010 0.00025 2.74847 D74 -0.25110 -0.00001 0.00017 -0.00154 -0.00137 -0.25247 D75 -0.10367 -0.00002 -0.00499 -0.00160 -0.00659 -0.11026 D76 3.02444 -0.00003 -0.00470 -0.00165 -0.00636 3.01808 D77 1.21551 -0.00001 -0.00475 -0.00061 -0.00536 1.21015 D78 -1.93956 -0.00002 -0.00447 -0.00066 -0.00513 -1.94469 D79 -2.72240 -0.00000 -0.00416 -0.00083 -0.00499 -2.72739 D80 0.40571 -0.00001 -0.00388 -0.00089 -0.00476 0.40095 D81 0.00758 -0.00000 -0.00020 -0.00008 -0.00028 0.00730 D82 -3.13979 0.00001 0.00084 -0.00070 0.00014 -3.13965 D83 -3.13350 -0.00000 -0.00201 -0.00003 -0.00204 -3.13554 D84 0.00231 0.00000 -0.00096 -0.00065 -0.00161 0.00070 D85 -3.06997 0.00001 -0.01375 -0.00067 -0.01442 -3.08439 D86 0.07324 -0.00000 -0.01394 -0.00033 -0.01427 0.05897 D87 0.07765 -0.00000 -0.01484 -0.00002 -0.01486 0.06279 D88 -3.06232 -0.00001 -0.01503 0.00031 -0.01472 -3.07704 D89 -3.13574 -0.00001 -0.00102 0.00049 -0.00054 -3.13628 D90 0.01060 -0.00000 -0.00181 0.00030 -0.00151 0.00909 D91 0.00424 0.00000 -0.00083 0.00015 -0.00068 0.00356 D92 -3.13261 0.00001 -0.00162 -0.00004 -0.00165 -3.13426 D93 3.13679 0.00000 0.00082 -0.00053 0.00029 3.13707 D94 -0.00381 0.00000 0.00073 -0.00037 0.00037 -0.00345 D95 -0.00322 -0.00000 0.00063 -0.00020 0.00043 -0.00279 D96 3.13936 -0.00000 0.00054 -0.00004 0.00051 3.13987 D97 -0.00215 -0.00000 0.00040 0.00005 0.00045 -0.00171 D98 -3.14154 0.00000 0.00007 -0.00012 -0.00005 -3.14159 D99 3.13476 -0.00001 0.00117 0.00023 0.00140 3.13616 D100 -0.00462 -0.00000 0.00085 0.00006 0.00090 -0.00372 D101 -0.00099 0.00000 0.00024 -0.00020 0.00005 -0.00095 D102 -3.14126 0.00000 0.00009 -0.00025 -0.00016 -3.14142 D103 3.13840 -0.00000 0.00057 -0.00003 0.00054 3.13894 D104 -0.00186 -0.00000 0.00041 -0.00008 0.00033 -0.00153 D105 0.00199 -0.00000 -0.00044 0.00015 -0.00029 0.00170 D106 -3.14079 0.00000 -0.00026 0.00003 -0.00023 -3.14102 D107 -3.14093 -0.00000 -0.00028 0.00020 -0.00009 -3.14101 D108 -0.00053 -0.00000 -0.00011 0.00009 -0.00002 -0.00055 D109 0.00014 0.00000 -0.00000 0.00005 0.00005 0.00019 D110 3.14073 0.00000 0.00008 -0.00011 -0.00003 3.14070 D111 -3.14025 0.00000 -0.00018 0.00017 -0.00001 -3.14027 D112 0.00033 0.00000 -0.00009 0.00000 -0.00009 0.00024 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.063173 0.000006 NO RMS Displacement 0.011535 0.000004 NO Predicted change in Energy=-7.735365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.658952 5.297574 7.301454 2 9 0 -1.110596 7.908964 3.843270 3 9 0 3.886151 9.622726 3.889218 4 8 0 3.120540 5.624233 4.906471 5 1 0 3.261359 5.387111 3.968195 6 7 0 5.244528 7.463897 0.947691 7 7 0 4.347268 6.056295 2.457712 8 7 0 4.948664 7.092794 3.080311 9 7 0 2.057176 7.542778 8.480382 10 7 0 -0.395719 9.416468 15.443892 11 6 0 4.547998 6.324770 1.180139 12 6 0 5.474969 7.921328 2.166662 13 6 0 4.940963 7.176988 4.532685 14 6 0 3.542832 6.927471 5.064635 15 6 0 2.419490 8.004314 4.929451 16 6 0 1.065249 7.504217 4.598599 17 6 0 0.117257 8.351566 4.154694 18 6 0 0.341944 9.783445 4.251757 19 6 0 1.628621 10.177030 4.200489 20 6 0 2.655335 9.343177 4.366657 21 6 0 3.078662 7.578067 6.297669 22 6 0 2.301834 6.917026 7.366999 23 6 0 1.019761 5.519155 8.876272 24 6 0 1.328908 6.763877 9.353087 25 6 0 0.955521 7.318330 10.668247 26 6 0 0.274627 6.544157 11.617557 27 6 0 -0.075802 7.078946 12.846772 28 6 0 0.256374 8.406644 13.143087 29 6 0 0.938760 9.189969 12.206049 30 6 0 1.283637 8.644421 10.978584 31 6 0 -0.104860 8.966217 14.417379 32 1 0 4.178665 5.676906 0.398465 33 1 0 6.001857 8.826008 2.433367 34 1 0 0.837937 6.453551 4.729948 35 1 0 -0.492978 10.417824 4.544316 36 1 0 3.704732 8.373509 6.689612 37 1 0 0.460755 4.727849 9.353743 38 1 0 0.016331 5.513262 11.401877 39 1 0 -0.602452 6.476444 13.578106 40 1 0 1.193332 10.217103 12.442193 41 1 0 1.811384 9.241694 10.244867 42 1 0 5.326810 8.152167 4.818403 43 1 0 5.588223 6.395727 4.940040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.142838 0.000000 3 F 5.942281 5.282667 0.000000 4 O 2.824692 4.924724 4.196298 0.000000 5 H 3.699506 5.048697 4.282177 0.977967 0.000000 6 N 7.610494 6.997862 3.893368 4.854651 4.167667 7 N 5.591469 5.927936 3.870564 2.772717 1.977008 8 N 5.644738 6.161402 2.860738 2.972133 2.558259 9 N 2.566982 5.627759 5.361913 4.193375 5.143616 10 N 9.353409 11.719985 12.324262 11.738074 12.700456 11 C 6.846328 6.451483 4.318989 4.051412 3.210592 12 C 6.914634 6.795648 2.895911 4.280951 3.816784 13 C 4.687204 6.134529 2.740131 2.421716 2.518606 14 C 3.347974 4.910138 2.960384 1.379049 1.911574 15 C 3.678486 3.694643 2.419180 2.481288 2.912475 16 C 3.539375 2.338513 3.598443 2.802383 3.114875 17 C 4.648203 1.341829 3.986337 4.125921 4.325292 18 C 5.581952 2.406327 3.566324 5.044630 5.284992 19 C 5.781521 3.574218 2.345333 4.842747 5.065878 20 C 5.096343 4.063636 1.349445 3.786603 4.022002 21 C 2.867719 4.866564 3.260874 2.398886 3.203142 22 C 1.743622 5.004527 4.682503 2.897549 3.848792 23 C 1.713977 5.964957 7.065847 4.492620 5.397353 24 C 2.543260 6.133554 6.675805 4.927588 5.884464 25 C 3.989181 7.155277 7.736541 6.383990 7.344195 26 C 4.700965 8.013805 9.069064 7.347391 8.292893 27 C 6.077270 9.100702 10.119568 8.682233 9.634734 28 C 6.764483 9.412911 10.014401 9.153530 10.115640 29 C 6.302735 8.704993 8.834255 8.411806 9.365812 30 C 4.986335 7.562140 7.615069 7.026116 7.979161 31 C 8.197948 10.674318 11.278357 10.584395 11.546726 32 H 7.358268 6.695151 5.276402 4.630823 3.697080 33 H 7.416801 7.308610 2.688955 4.966850 4.657471 34 H 2.936493 2.588668 4.476841 2.434996 2.755093 35 H 6.200771 2.677180 4.498678 6.013916 6.303574 36 H 3.744455 5.612918 3.071752 3.328573 4.064636 37 H 2.443799 6.553926 8.096554 5.258915 6.105910 38 H 4.422465 8.008863 9.396980 7.199911 8.112075 39 H 6.774957 9.852784 11.131990 9.475452 10.414705 40 H 7.130622 9.196579 8.986542 9.033034 9.970667 41 H 4.923718 7.162023 6.696575 6.580151 7.507120 42 H 5.269481 6.515384 2.258634 3.356462 3.554501 43 H 4.713957 6.954636 3.796683 2.585689 2.715894 6 7 8 9 10 6 N 0.000000 7 N 2.250908 0.000000 8 N 2.184793 1.350421 0.000000 9 N 8.179662 6.612616 6.141983 0.000000 10 N 15.676887 14.227704 13.668213 7.616948 0.000000 11 C 1.355285 1.320820 2.088312 7.809051 15.409529 12 C 1.322209 2.198811 1.340977 7.189413 14.594015 13 C 3.609245 2.431859 1.454832 4.902483 12.351109 14 C 4.486953 2.863932 2.437465 3.775328 11.377007 15 C 4.911955 3.690609 3.262961 3.599083 10.976022 16 C 5.549517 4.177502 4.189915 4.006700 11.109074 17 C 6.112425 5.103039 5.106986 4.809262 11.350910 18 C 6.350786 5.757852 5.462029 5.083687 11.222420 19 C 5.569253 5.235339 4.667977 5.043850 11.449477 20 C 4.682408 4.160565 3.460964 4.530117 11.489971 21 C 5.772892 4.320928 3.752838 2.410169 9.955121 22 C 7.082799 5.387555 5.041062 1.300401 8.874695 23 C 9.192012 7.249740 7.176754 2.308249 7.766999 24 C 9.299075 7.560249 7.249727 1.377925 6.863562 25 C 10.625723 8.972712 8.577461 2.459832 5.388397 26 C 11.806434 10.036292 9.748446 3.743875 4.831188 27 C 13.040025 11.337633 10.983134 4.881609 3.508759 28 C 13.209775 11.680616 11.180486 5.072473 2.595895 29 C 12.176600 10.792029 10.186097 4.224297 3.509383 30 C 10.849015 9.417509 8.844359 2.837780 4.832729 31 C 14.570704 13.089030 12.552965 6.476767 1.158040 32 H 2.151988 2.100682 3.128887 8.561517 16.163979 33 H 2.153166 3.226386 2.128798 7.333047 14.510390 34 H 5.894431 4.199556 4.475267 4.091298 11.184337 35 H 7.387854 6.841406 6.542982 5.501071 10.945909 36 H 6.013986 4.867372 4.026742 2.571266 9.723111 37 H 10.051476 8.026518 8.067853 3.351888 7.733474 38 H 11.850276 9.952385 9.801597 4.101112 5.634066 39 H 13.953123 12.179466 11.891109 5.847862 3.488215 40 H 12.494636 11.267186 10.559766 4.857385 3.489455 41 H 10.068988 8.787334 8.111175 2.461734 5.650815 42 H 3.932289 3.305305 2.070321 4.946913 12.134530 43 H 4.147043 2.795914 2.086511 5.130111 12.460472 11 12 13 14 15 11 C 0.000000 12 C 2.093203 0.000000 13 C 3.481416 2.537177 0.000000 14 C 4.057452 3.622037 1.516575 0.000000 15 C 4.626960 4.120175 2.683230 1.561974 0.000000 16 C 5.020608 5.053111 3.890063 2.586164 1.481057 17 C 5.708533 5.730834 4.979021 3.819765 2.453795 18 C 6.252053 5.844917 5.293724 4.366124 2.817938 19 C 5.699578 4.900923 4.481320 3.869185 2.424367 20 C 4.779839 3.848633 3.153417 2.666545 1.471365 21 C 5.469810 4.788041 2.596960 1.469389 1.577407 22 C 6.608575 6.174214 3.881484 2.615543 2.671644 23 C 8.504583 8.404653 6.082022 4.783077 4.869564 24 C 8.795024 8.377006 6.037705 4.828980 4.721929 25 C 10.193981 9.647070 7.317708 6.184450 5.962177 26 C 11.280493 10.874722 8.507091 7.332727 7.173790 27 C 12.572138 12.065879 9.710901 8.583654 8.352650 28 C 12.878835 12.163519 9.879093 8.845912 8.503221 29 C 11.950174 11.089451 8.885395 7.930945 7.519788 30 C 10.585196 9.784687 7.555066 6.559473 6.188046 31 C 14.277634 13.502087 11.241390 10.243826 9.865007 32 H 1.080346 3.137571 4.463532 4.872508 5.389004 33 H 3.152852 1.080365 2.872612 4.071218 4.442856 34 H 5.136369 5.497897 4.170983 2.766419 2.223956 35 H 7.313155 6.892179 6.326996 5.361069 3.802082 36 H 5.938243 4.878041 2.759034 2.181236 2.210502 37 H 9.277042 9.327100 7.022332 5.721362 5.843478 38 H 11.210641 10.994758 8.614278 7.388967 7.339810 39 H 13.426084 13.009373 10.632021 9.479768 9.287936 40 H 12.378930 11.366158 9.265385 8.412503 7.927244 41 H 9.907916 8.967866 6.832738 5.931977 5.491315 42 H 4.145225 2.665890 1.086963 2.177864 2.913195 43 H 3.901789 3.167319 1.093275 2.117049 3.553665 16 17 18 19 20 16 C 0.000000 17 C 1.346752 0.000000 18 C 2.416268 1.452647 0.000000 19 C 2.760400 2.370366 1.346504 0.000000 20 C 2.442119 2.733141 2.357714 1.333066 0.000000 21 C 2.635550 3.736383 4.066825 3.640795 2.650212 22 C 3.088361 4.141158 4.665004 4.594304 3.874690 23 C 4.716039 5.579460 6.326907 6.627930 6.134727 24 C 4.819002 5.568855 6.009614 6.187787 5.768595 25 C 6.073485 6.648055 6.901059 7.103317 6.833696 26 C 7.128294 7.680223 8.046896 8.369227 8.128828 27 C 8.337578 8.786869 9.020150 9.341380 9.192290 28 C 8.630002 8.989639 8.997703 9.218860 9.146466 29 C 7.793013 8.136468 7.998697 8.095627 8.026591 30 C 6.484749 6.929047 6.887261 6.957764 6.788770 31 C 9.995751 10.283474 10.208201 10.433401 10.429659 32 H 5.538371 6.144762 6.814099 6.419442 5.613255 33 H 5.550267 6.149519 6.021449 4.906443 3.899268 34 H 1.082970 2.110156 3.400422 3.843151 3.432908 35 H 3.304561 2.189432 1.088634 2.162725 3.331412 36 H 3.477769 4.392752 4.386274 3.709267 2.727198 37 H 5.539407 6.346608 7.183553 7.590357 7.140621 38 H 7.165802 7.783818 8.334549 8.729845 8.433677 39 H 9.190706 9.635080 9.940268 10.325295 10.182442 40 H 8.300489 8.562757 8.245979 8.253288 8.253210 41 H 5.954484 6.383776 6.194361 6.119048 5.939352 42 H 4.316140 5.255446 5.275514 4.261279 2.959621 43 H 4.669328 5.862895 6.282818 5.524820 4.197387 21 22 23 24 25 21 C 0.000000 22 C 1.477804 0.000000 23 C 3.889394 2.423977 0.000000 24 C 3.613880 2.216887 1.368305 0.000000 25 C 4.865916 3.587735 2.540145 1.475290 0.000000 26 C 6.101868 4.723965 3.020016 2.507511 1.401482 27 C 7.286324 5.975557 4.404325 3.778666 2.422169 28 C 7.450611 6.306034 5.208269 4.267683 2.792502 29 C 6.487400 5.517304 4.956698 3.765306 2.422426 30 C 5.125446 4.130879 3.775796 2.486109 1.400887 31 C 8.831277 7.726526 6.621999 5.705527 4.230358 32 H 6.294842 7.322627 9.048579 9.459804 10.888129 33 H 5.003525 6.455626 8.790199 8.600661 9.775063 34 H 2.956880 3.051532 4.254194 4.659482 6.002089 35 H 4.888259 5.294724 6.712018 6.308318 7.014809 36 H 1.085501 2.132679 4.487527 3.915298 4.949859 37 H 4.931204 3.482703 1.080107 2.213391 2.946746 38 H 6.300336 4.845030 2.717644 2.735769 2.162999 39 H 8.232189 6.870723 5.065098 4.654412 3.406367 40 H 6.947960 6.154419 5.900563 4.635270 3.406805 41 H 4.466992 3.731855 4.044381 2.677243 2.147342 42 H 2.751725 4.143838 6.476861 6.202736 7.350111 43 H 3.088524 4.118523 6.093697 6.144289 7.424653 26 27 28 29 30 26 C 0.000000 27 C 1.385558 0.000000 28 C 2.407579 1.400331 0.000000 29 C 2.790649 2.428226 1.399032 0.000000 30 C 2.416091 2.790862 2.407671 1.386806 0.000000 31 C 3.721476 2.455492 1.437856 2.455441 3.722470 32 H 11.910570 13.229761 13.611071 12.738039 11.363374 33 H 11.061526 12.183152 12.160780 11.012390 9.762957 34 H 6.911200 8.192001 8.656426 7.961799 6.636567 35 H 8.100941 8.958399 8.862575 7.890478 6.906600 36 H 6.276687 7.340229 7.317077 6.224812 4.932583 37 H 2.908345 4.244621 5.285304 5.317392 4.319349 38 H 1.084425 2.132505 3.385424 3.875016 3.404320 39 H 2.148861 1.084075 2.156965 3.408973 3.874915 40 H 3.874865 3.409166 2.155668 1.084239 2.150264 41 H 3.394497 3.874127 3.393383 2.147180 1.083325 42 H 8.621992 9.736259 9.750613 8.655018 7.384944 43 H 8.534961 9.750097 9.988113 9.067534 7.749200 31 32 33 34 35 31 C 0.000000 32 H 15.023252 0.000000 33 H 13.450955 4.169136 0.000000 34 H 10.052297 5.524978 6.129348 0.000000 35 H 9.986749 7.841469 7.012338 4.185840 0.000000 36 H 8.636126 6.861109 4.857691 3.968002 5.138316 37 H 6.627525 9.742719 9.766797 4.949727 7.511059 38 H 4.585939 11.765495 11.279849 6.787770 8.446317 39 H 2.674125 14.042837 13.165962 8.964661 9.856765 40 H 2.674206 13.212759 11.190785 8.588909 8.078390 41 H 4.599754 10.736078 8.874255 6.255851 6.260163 42 H 11.059207 5.194324 2.568686 4.800324 6.251261 43 H 11.350707 4.809310 3.515788 4.755281 7.301703 36 37 38 39 40 36 H 0.000000 37 H 5.559840 0.000000 38 H 6.632553 2.238133 0.000000 39 H 8.342784 4.693957 2.458980 0.000000 40 H 6.542030 6.340908 4.959205 4.302055 0.000000 41 H 4.120479 4.795112 4.296754 4.958195 2.482268 42 H 2.486273 7.481562 8.860426 10.709650 8.914695 43 H 3.243480 6.968035 8.577882 10.627660 9.497383 41 42 43 41 H 0.000000 42 H 6.556814 0.000000 43 H 7.106703 1.779948 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3279574 0.0637860 0.0619349 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.6320502520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.006824 -0.005284 0.003163 Rot= 1.000000 0.000097 -0.000087 -0.000321 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35790348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 911 275. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2153 361. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387424 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027645 -0.000040210 0.000029414 2 9 -0.000017701 -0.000031304 -0.000018609 3 9 -0.000042698 -0.000017877 0.000031712 4 8 0.000014058 0.000048748 -0.000078774 5 1 -0.000003821 -0.000005215 -0.000001697 6 7 0.000000996 -0.000023232 -0.000091672 7 7 0.000066814 0.000056818 -0.000016607 8 7 -0.000019695 0.000000250 -0.000001381 9 7 -0.000048947 -0.000035662 0.000007863 10 7 -0.000002991 0.000015580 -0.000001857 11 6 -0.000039789 0.000006118 0.000013841 12 6 0.000032628 -0.000083752 0.000075326 13 6 -0.000054752 -0.000043820 0.000058830 14 6 0.000006385 0.000127593 -0.000005160 15 6 0.000016925 -0.000181887 0.000011807 16 6 -0.000110185 0.000047214 -0.000004472 17 6 0.000076010 0.000000561 0.000009588 18 6 0.000008428 0.000027564 0.000033807 19 6 -0.000078855 -0.000083888 -0.000062037 20 6 0.000130174 0.000118528 -0.000035815 21 6 0.000023111 0.000051544 0.000103629 22 6 0.000010618 -0.000023259 -0.000013794 23 6 0.000018547 0.000056765 0.000007049 24 6 -0.000023539 -0.000003192 0.000022379 25 6 0.000009181 0.000036903 0.000014157 26 6 0.000021159 0.000014133 -0.000042214 27 6 -0.000002458 0.000076802 0.000041970 28 6 0.000013508 -0.000045329 -0.000064921 29 6 -0.000023070 0.000005680 0.000046432 30 6 -0.000016123 -0.000098575 -0.000034766 31 6 -0.000007337 -0.000017614 0.000059373 32 1 0.000015979 0.000020680 -0.000032191 33 1 -0.000026084 0.000022610 -0.000014167 34 1 0.000011219 -0.000022169 -0.000013831 35 1 0.000029406 0.000020243 0.000030455 36 1 0.000006152 0.000027545 -0.000023845 37 1 -0.000001669 0.000000169 0.000002451 38 1 0.000004681 -0.000016673 -0.000009940 39 1 0.000002115 -0.000004519 -0.000002771 40 1 -0.000000550 -0.000010143 -0.000001676 41 1 0.000009134 0.000011236 -0.000009276 42 1 -0.000011953 0.000020227 0.000000759 43 1 0.000032640 -0.000025189 -0.000019372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181887 RMS 0.000044019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129771 RMS 0.000029265 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 DE= 2.76D-07 DEPred=-7.74D-07 R=-3.57D-01 Trust test=-3.57D-01 RLast= 3.55D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00010 0.00029 0.00233 0.00274 0.00629 Eigenvalues --- 0.01147 0.01514 0.01561 0.01646 0.01746 Eigenvalues --- 0.01811 0.01853 0.01948 0.02001 0.02072 Eigenvalues --- 0.02100 0.02126 0.02146 0.02169 0.02184 Eigenvalues --- 0.02201 0.02206 0.02225 0.02279 0.02343 Eigenvalues --- 0.02448 0.02517 0.02537 0.02596 0.02737 Eigenvalues --- 0.02900 0.03447 0.04472 0.04986 0.05703 Eigenvalues --- 0.05831 0.06041 0.06572 0.06744 0.07168 Eigenvalues --- 0.08125 0.08631 0.09166 0.09898 0.12475 Eigenvalues --- 0.13013 0.14472 0.15691 0.15896 0.15963 Eigenvalues --- 0.16001 0.16004 0.16025 0.16082 0.16270 Eigenvalues --- 0.16693 0.16906 0.17862 0.19720 0.21125 Eigenvalues --- 0.21989 0.22509 0.22760 0.23139 0.23592 Eigenvalues --- 0.23831 0.24023 0.24607 0.24743 0.25059 Eigenvalues --- 0.25576 0.26055 0.27787 0.28083 0.29137 Eigenvalues --- 0.29908 0.30713 0.30986 0.32050 0.32585 Eigenvalues --- 0.33377 0.33922 0.34347 0.34792 0.34987 Eigenvalues --- 0.35096 0.35210 0.35314 0.35435 0.35457 Eigenvalues --- 0.35521 0.35567 0.35676 0.35900 0.35974 Eigenvalues --- 0.36649 0.37117 0.39987 0.40312 0.42464 Eigenvalues --- 0.43034 0.44369 0.45454 0.45812 0.46584 Eigenvalues --- 0.46950 0.47541 0.48012 0.49133 0.49938 Eigenvalues --- 0.50963 0.51096 0.51966 0.52278 0.54144 Eigenvalues --- 0.54939 0.55891 0.56968 0.58675 0.61561 Eigenvalues --- 0.64782 0.68001 1.29625 Eigenvalue 1 is 9.88D-05 Eigenvector: D57 D53 D55 D58 D51 1 0.30432 0.27289 0.22774 0.20352 -0.20003 D52 D77 D78 D54 D75 1 -0.19568 -0.18507 -0.17707 0.17209 -0.16890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 RFO step: Lambda=-7.00005667D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.03185 0.04035 0.99072 0.00079 Iteration 1 RMS(Cart)= 0.00797063 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29497 0.00004 0.00019 -0.00003 0.00016 3.29513 R2 3.23895 0.00002 0.00008 -0.00000 0.00008 3.23902 R3 2.53569 0.00003 0.00003 0.00001 0.00004 2.53573 R4 2.55008 -0.00005 -0.00027 0.00001 -0.00026 2.54983 R5 1.84809 0.00000 -0.00006 0.00001 -0.00005 1.84804 R6 2.60602 -0.00003 0.00026 -0.00001 0.00025 2.60627 R7 2.56112 -0.00004 -0.00002 -0.00001 -0.00003 2.56109 R8 2.49861 0.00006 0.00013 -0.00001 0.00012 2.49874 R9 2.55193 -0.00002 -0.00009 0.00001 -0.00008 2.55184 R10 2.49599 0.00002 0.00001 0.00000 0.00002 2.49601 R11 2.53408 -0.00001 -0.00009 0.00001 -0.00008 2.53400 R12 2.74923 0.00007 0.00025 -0.00003 0.00023 2.74946 R13 2.45740 0.00002 0.00004 -0.00000 0.00004 2.45745 R14 2.60390 -0.00003 -0.00005 -0.00000 -0.00006 2.60384 R15 2.18838 0.00001 0.00000 -0.00000 -0.00000 2.18838 R16 2.04156 0.00001 0.00002 0.00000 0.00002 2.04158 R17 2.04159 0.00000 0.00001 -0.00000 0.00001 2.04161 R18 2.86591 -0.00001 -0.00017 0.00001 -0.00016 2.86575 R19 2.05406 0.00001 0.00011 -0.00000 0.00011 2.05417 R20 2.06599 0.00003 0.00008 -0.00000 0.00008 2.06607 R21 2.95170 -0.00008 -0.00179 0.00009 -0.00171 2.95000 R22 2.77674 0.00008 0.00065 -0.00004 0.00061 2.77735 R23 2.79879 0.00004 0.00073 -0.00002 0.00071 2.79950 R24 2.78048 0.00006 0.00077 -0.00005 0.00072 2.78120 R25 2.98087 0.00002 -0.00009 0.00000 -0.00009 2.98078 R26 2.54499 -0.00005 -0.00024 0.00001 -0.00023 2.54476 R27 2.04652 0.00002 0.00006 -0.00000 0.00005 2.04657 R28 2.74510 0.00002 0.00053 -0.00000 0.00053 2.74563 R29 2.54452 -0.00005 -0.00066 0.00001 -0.00064 2.54388 R30 2.05722 -0.00000 -0.00007 0.00000 -0.00007 2.05715 R31 2.51913 -0.00000 -0.00047 0.00001 -0.00046 2.51867 R32 2.79264 0.00009 0.00009 -0.00001 0.00008 2.79272 R33 2.05130 0.00001 0.00001 -0.00000 0.00001 2.05130 R34 2.58572 -0.00005 -0.00014 0.00001 -0.00012 2.58560 R35 2.04111 0.00000 0.00002 0.00000 0.00002 2.04112 R36 2.78789 -0.00001 -0.00007 0.00000 -0.00007 2.78782 R37 2.64842 -0.00003 -0.00008 0.00000 -0.00008 2.64834 R38 2.64729 -0.00007 -0.00019 0.00001 -0.00018 2.64712 R39 2.61832 0.00004 0.00013 -0.00001 0.00012 2.61844 R40 2.04927 0.00001 0.00007 -0.00000 0.00007 2.04934 R41 2.64624 -0.00006 -0.00016 0.00001 -0.00014 2.64610 R42 2.04860 -0.00000 -0.00001 0.00000 -0.00001 2.04859 R43 2.64379 -0.00002 -0.00004 0.00000 -0.00004 2.64375 R44 2.71715 0.00005 0.00018 -0.00001 0.00017 2.71732 R45 2.62068 0.00004 0.00010 -0.00000 0.00009 2.62078 R46 2.04892 -0.00001 -0.00003 0.00000 -0.00002 2.04889 R47 2.04719 0.00002 0.00007 -0.00000 0.00007 2.04725 A1 1.55368 0.00000 -0.00002 0.00000 -0.00001 1.55367 A2 1.87033 0.00001 -0.00002 0.00001 -0.00001 1.87032 A3 1.79490 -0.00003 -0.00013 0.00001 -0.00011 1.79479 A4 1.79492 0.00005 0.00010 -0.00001 0.00009 1.79501 A5 1.91229 -0.00005 -0.00010 0.00001 -0.00009 1.91220 A6 2.09708 0.00007 0.00040 -0.00002 0.00038 2.09745 A7 2.27378 -0.00001 -0.00028 0.00001 -0.00027 2.27351 A8 1.94947 0.00006 0.00015 -0.00002 0.00013 1.94960 A9 1.99857 -0.00001 -0.00001 0.00000 -0.00000 1.99857 A10 2.15993 -0.00004 -0.00034 0.00004 -0.00030 2.15963 A11 2.12469 0.00004 0.00035 -0.00004 0.00030 2.12499 A12 1.92408 0.00004 0.00013 -0.00001 0.00012 1.92419 A13 2.21716 -0.00004 -0.00020 0.00001 -0.00019 2.21697 A14 2.14194 -0.00001 0.00006 0.00001 0.00007 2.14201 A15 1.92359 0.00010 0.00047 -0.00002 0.00045 1.92404 A16 1.88857 -0.00003 -0.00036 0.00002 -0.00035 1.88823 A17 1.90443 -0.00005 -0.00030 0.00004 -0.00026 1.90417 A18 1.96347 -0.00004 -0.00028 0.00001 -0.00027 1.96320 A19 1.87291 0.00000 0.00036 -0.00003 0.00034 1.87324 A20 1.91030 0.00002 0.00012 -0.00002 0.00009 1.91039 A21 1.97965 -0.00003 -0.00019 0.00004 -0.00015 1.97950 A22 2.00574 -0.00003 -0.00008 0.00004 -0.00004 2.00570 A23 2.00197 0.00004 0.00013 -0.00003 0.00010 2.00207 A24 2.11675 0.00004 0.00061 -0.00006 0.00054 2.11729 A25 2.10914 -0.00001 -0.00054 0.00000 -0.00054 2.10860 A26 2.03102 0.00004 0.00087 -0.00002 0.00085 2.03186 A27 2.14737 -0.00007 -0.00007 0.00003 -0.00004 2.14733 A28 1.94806 0.00001 -0.00042 0.00001 -0.00042 1.94764 A29 2.07673 0.00002 -0.00029 -0.00001 -0.00029 2.07643 A30 2.10677 -0.00004 -0.00014 0.00000 -0.00014 2.10663 A31 2.09997 -0.00000 0.00013 -0.00003 0.00011 2.10008 A32 2.08567 -0.00001 -0.00029 0.00002 -0.00027 2.08540 A33 2.09745 0.00001 0.00016 0.00000 0.00016 2.09761 A34 2.10957 -0.00003 0.00007 -0.00000 0.00007 2.10964 A35 2.07394 0.00003 0.00037 -0.00005 0.00031 2.07425 A36 2.08206 -0.00000 -0.00036 0.00005 -0.00030 2.08176 A37 2.01904 -0.00001 -0.00125 0.00003 -0.00122 2.01781 A38 2.06432 0.00004 0.00092 -0.00006 0.00086 2.06517 A39 2.18067 -0.00003 0.00008 0.00004 0.00012 2.18079 A40 2.15123 0.00005 0.00179 -0.00004 0.00175 2.15297 A41 2.06012 0.00001 0.00045 0.00000 0.00045 2.06057 A42 2.12798 0.00005 0.00089 -0.00004 0.00085 2.12883 A43 2.08680 -0.00006 -0.00154 0.00004 -0.00151 2.08530 A44 2.18365 0.00009 0.00022 -0.00001 0.00021 2.18385 A45 2.03225 -0.00004 -0.00016 0.00003 -0.00013 2.03212 A46 2.12803 0.00001 0.00026 -0.00006 0.00020 2.12823 A47 1.93498 0.00001 0.00002 0.00003 0.00005 1.93504 A48 1.94948 -0.00002 0.00013 -0.00001 0.00012 1.94959 A49 1.99297 -0.00006 -0.00016 0.00002 -0.00014 1.99284 A50 2.19207 0.00013 0.00033 -0.00003 0.00031 2.19238 A51 2.09807 -0.00007 -0.00018 0.00001 -0.00017 2.09790 A52 1.93213 0.00002 0.00006 -0.00001 0.00005 1.93218 A53 2.09956 -0.00001 0.00020 -0.00001 0.00020 2.09975 A54 2.25149 -0.00001 -0.00026 0.00002 -0.00024 2.25125 A55 1.99646 -0.00002 -0.00004 0.00001 -0.00003 1.99644 A56 2.07822 0.00001 0.00010 -0.00001 0.00009 2.07831 A57 2.20850 0.00002 -0.00006 -0.00001 -0.00007 2.20843 A58 2.11671 0.00000 -0.00005 -0.00000 -0.00005 2.11666 A59 2.08744 0.00000 0.00002 -0.00000 0.00002 2.08746 A60 2.07904 -0.00001 0.00003 0.00000 0.00003 2.07907 A61 2.10667 0.00000 -0.00003 0.00000 -0.00002 2.10665 A62 2.10149 -0.00001 -0.00013 0.00000 -0.00013 2.10136 A63 2.07502 0.00001 0.00015 -0.00000 0.00015 2.07517 A64 2.08712 0.00000 -0.00000 0.00000 0.00000 2.08712 A65 2.10232 -0.00001 -0.00008 0.00001 -0.00007 2.10225 A66 2.09374 0.00000 0.00008 -0.00001 0.00007 2.09381 A67 2.09999 -0.00001 0.00001 -0.00000 0.00001 2.10000 A68 2.09085 0.00000 0.00005 -0.00000 0.00005 2.09090 A69 2.09235 0.00001 -0.00006 0.00001 -0.00006 2.09229 A70 2.08732 0.00000 -0.00002 0.00001 -0.00001 2.08730 A71 2.09331 -0.00000 0.00006 -0.00001 0.00005 2.09337 A72 2.10255 -0.00000 -0.00004 0.00000 -0.00004 2.10252 A73 2.10623 0.00001 0.00000 -0.00001 -0.00000 2.10623 A74 2.07826 0.00000 0.00008 -0.00001 0.00007 2.07833 A75 2.09870 -0.00001 -0.00008 0.00001 -0.00007 2.09863 A76 3.14125 0.00004 0.00049 -0.00005 0.00044 3.14169 A77 3.14189 -0.00002 -0.00025 0.00002 -0.00023 3.14166 D1 0.00873 -0.00001 -0.00017 0.00000 -0.00016 0.00857 D2 3.13777 -0.00001 -0.00014 -0.00002 -0.00015 3.13762 D3 -0.00865 -0.00000 -0.00020 0.00000 -0.00019 -0.00885 D4 3.13406 0.00001 -0.00120 -0.00001 -0.00121 3.13285 D5 -0.89751 -0.00000 -0.00083 0.00020 -0.00063 -0.89814 D6 1.64397 -0.00001 -0.00010 0.00019 0.00009 1.64405 D7 2.86322 0.00001 0.00020 0.00018 0.00038 2.86360 D8 -0.00664 -0.00001 -0.00010 0.00001 -0.00009 -0.00673 D9 3.13445 0.00001 0.00014 -0.00001 0.00013 3.13458 D10 0.00562 -0.00000 -0.00016 0.00004 -0.00012 0.00549 D11 -3.13232 0.00002 0.00106 -0.00016 0.00089 -3.13143 D12 -0.00100 -0.00001 -0.00039 0.00007 -0.00032 -0.00132 D13 3.13290 -0.00000 0.00105 -0.00024 0.00081 3.13371 D14 0.00483 0.00001 0.00030 -0.00005 0.00025 0.00508 D15 -3.13628 0.00000 0.00007 -0.00003 0.00004 -3.13623 D16 -0.00310 0.00001 0.00036 -0.00008 0.00029 -0.00281 D17 3.13503 -0.00001 -0.00079 0.00012 -0.00068 3.13435 D18 -3.13597 -0.00000 -0.00127 0.00028 -0.00099 -3.13696 D19 0.00215 -0.00002 -0.00243 0.00047 -0.00196 0.00019 D20 -0.82820 -0.00002 0.00093 -0.00013 0.00080 -0.82740 D21 -2.98181 -0.00001 0.00122 -0.00014 0.00108 -2.98073 D22 1.22418 0.00001 0.00146 -0.00015 0.00132 1.22550 D23 2.30390 -0.00001 0.00271 -0.00051 0.00219 2.30609 D24 0.15028 0.00000 0.00300 -0.00052 0.00247 0.15276 D25 -1.92691 0.00002 0.00324 -0.00053 0.00271 -1.92420 D26 -0.00619 0.00001 0.00048 -0.00001 0.00047 -0.00572 D27 -3.13597 0.00001 0.00045 0.00001 0.00046 -3.13551 D28 -0.00076 -0.00001 -0.00065 0.00002 -0.00063 -0.00139 D29 -3.13743 -0.00002 -0.00067 0.00009 -0.00058 -3.13800 D30 1.20881 -0.00002 -0.00071 -0.00007 -0.00078 1.20803 D31 -1.29019 0.00002 -0.00120 -0.00010 -0.00130 -1.29150 D32 -2.59399 -0.00001 -0.00154 -0.00006 -0.00160 -2.59559 D33 -2.96502 -0.00001 -0.00103 -0.00006 -0.00109 -2.96611 D34 0.81916 0.00002 -0.00153 -0.00009 -0.00161 0.81755 D35 -0.48464 -0.00000 -0.00186 -0.00005 -0.00191 -0.48655 D36 -0.86296 -0.00001 -0.00082 -0.00010 -0.00091 -0.86387 D37 2.92122 0.00002 -0.00131 -0.00013 -0.00144 2.91979 D38 1.61743 -0.00000 -0.00165 -0.00008 -0.00173 1.61569 D39 -0.04062 0.00004 0.00093 -0.00004 0.00089 -0.03974 D40 -2.56036 0.00005 0.00040 -0.00008 0.00032 -2.56004 D41 2.44953 0.00000 0.00140 -0.00001 0.00139 2.45092 D42 -0.07021 0.00002 0.00086 -0.00004 0.00082 -0.06939 D43 0.07422 0.00000 -0.00013 -0.00010 -0.00023 0.07398 D44 2.66941 0.00003 0.00029 -0.00009 0.00020 2.66961 D45 -2.39835 0.00002 0.00083 -0.00014 0.00069 -2.39766 D46 0.19684 0.00004 0.00125 -0.00013 0.00112 0.19796 D47 -2.86643 0.00003 -0.00327 0.00001 -0.00326 -2.86969 D48 0.29063 0.00003 -0.00366 0.00007 -0.00358 0.28705 D49 -0.27792 -0.00001 -0.00273 0.00005 -0.00269 -0.28060 D50 2.87915 -0.00002 -0.00312 0.00011 -0.00301 2.87614 D51 2.30414 -0.00004 -0.00419 0.00005 -0.00414 2.30001 D52 -0.82198 -0.00005 -0.00458 0.00012 -0.00446 -0.82644 D53 0.05691 -0.00000 0.00433 0.00012 0.00444 0.06135 D54 3.06328 -0.00001 0.00274 0.00011 0.00285 3.06613 D55 -2.48859 -0.00000 0.00342 0.00009 0.00351 -2.48508 D56 0.51778 -0.00001 0.00183 0.00008 0.00191 0.51970 D57 1.22346 0.00001 0.00496 0.00009 0.00505 1.22851 D58 -2.05335 -0.00000 0.00337 0.00008 0.00345 -2.04990 D59 -0.20835 -0.00002 0.00166 -0.00005 0.00161 -0.20674 D60 -2.55973 -0.00001 0.00112 -0.00000 0.00112 -2.55861 D61 2.32192 -0.00003 -0.00002 -0.00005 -0.00007 2.32185 D62 -0.02945 -0.00002 -0.00056 0.00000 -0.00056 -0.03001 D63 3.13380 -0.00000 0.00007 0.00004 0.00012 3.13392 D64 -0.21070 -0.00000 0.00059 0.00003 0.00062 -0.21008 D65 -0.02337 -0.00000 0.00046 -0.00002 0.00044 -0.02293 D66 2.91532 0.00000 0.00098 -0.00004 0.00094 2.91626 D67 -2.83628 0.00002 0.00249 -0.00023 0.00226 -2.83402 D68 0.50390 0.00002 0.00378 -0.00027 0.00351 0.50740 D69 0.50405 0.00002 0.00202 -0.00022 0.00180 0.50585 D70 -2.43896 0.00002 0.00331 -0.00026 0.00305 -2.43591 D71 -0.26770 -0.00003 -0.00279 0.00037 -0.00242 -0.27012 D72 2.66032 -0.00002 -0.00408 0.00039 -0.00368 2.65663 D73 2.74847 0.00002 -0.00089 -0.00030 -0.00119 2.74728 D74 -0.25247 0.00003 0.00081 -0.00030 0.00052 -0.25196 D75 -0.11026 0.00001 -0.00129 0.00034 -0.00095 -0.11121 D76 3.01808 0.00001 -0.00125 0.00031 -0.00094 3.01715 D77 1.21015 -0.00001 -0.00212 0.00035 -0.00177 1.20838 D78 -1.94469 -0.00001 -0.00208 0.00032 -0.00176 -1.94645 D79 -2.72739 -0.00001 -0.00161 0.00031 -0.00130 -2.72869 D80 0.40095 -0.00001 -0.00158 0.00029 -0.00129 0.39966 D81 0.00730 0.00001 0.00052 -0.00001 0.00050 0.00780 D82 -3.13965 0.00002 0.00054 -0.00009 0.00044 -3.13920 D83 -3.13554 -0.00000 0.00163 0.00001 0.00163 -3.13391 D84 0.00070 0.00001 0.00165 -0.00008 0.00157 0.00227 D85 -3.08439 0.00001 0.01337 -0.00012 0.01325 -3.07113 D86 0.05897 0.00000 0.01293 -0.00008 0.01285 0.07182 D87 0.06279 -0.00000 0.01335 -0.00003 0.01332 0.07610 D88 -3.07704 -0.00001 0.01291 0.00001 0.01291 -3.06413 D89 -3.13628 -0.00001 0.00018 0.00005 0.00023 -3.13604 D90 0.00909 -0.00000 0.00130 0.00002 0.00132 0.01041 D91 0.00356 -0.00000 0.00062 0.00001 0.00064 0.00419 D92 -3.13426 0.00000 0.00173 -0.00002 0.00172 -3.13254 D93 3.13707 0.00001 -0.00001 -0.00005 -0.00006 3.13702 D94 -0.00345 0.00001 -0.00006 -0.00004 -0.00011 -0.00356 D95 -0.00279 0.00000 -0.00044 -0.00001 -0.00045 -0.00324 D96 3.13987 -0.00000 -0.00050 -0.00001 -0.00050 3.13937 D97 -0.00171 -0.00000 -0.00043 0.00000 -0.00043 -0.00214 D98 -3.14159 0.00000 0.00020 -0.00001 0.00018 -3.14140 D99 3.13616 -0.00001 -0.00153 0.00003 -0.00150 3.13466 D100 -0.00372 -0.00000 -0.00090 0.00001 -0.00088 -0.00460 D101 -0.00095 0.00000 0.00005 -0.00002 0.00004 -0.00091 D102 -3.14142 0.00001 0.00033 -0.00003 0.00030 -3.14112 D103 3.13894 -0.00000 -0.00057 -0.00000 -0.00057 3.13837 D104 -0.00153 0.00000 -0.00030 -0.00001 -0.00031 -0.00184 D105 0.00170 -0.00000 0.00013 0.00002 0.00014 0.00184 D106 -3.14102 0.00000 0.00018 0.00000 0.00018 -3.14084 D107 -3.14101 -0.00001 -0.00015 0.00002 -0.00012 -3.14114 D108 -0.00055 -0.00000 -0.00010 0.00001 -0.00009 -0.00063 D109 0.00019 0.00000 0.00007 -0.00000 0.00007 0.00026 D110 3.14070 0.00001 0.00013 -0.00001 0.00012 3.14082 D111 -3.14027 -0.00000 0.00002 0.00001 0.00003 -3.14024 D112 0.00024 0.00000 0.00008 0.00001 0.00008 0.00032 Item Value Threshold Converged? Maximum Force 0.000130 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.042946 0.000006 NO RMS Displacement 0.007972 0.000004 NO Predicted change in Energy=-1.040964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651983 5.299160 7.298858 2 9 0 -1.112566 7.916076 3.845109 3 9 0 3.886283 9.620919 3.883881 4 8 0 3.117225 5.624366 4.904150 5 1 0 3.258606 5.387574 3.965900 6 7 0 5.253198 7.459724 0.948928 7 7 0 4.348573 6.054911 2.457143 8 7 0 4.950303 7.090413 3.080983 9 7 0 2.054870 7.542711 8.479314 10 7 0 -0.391391 9.415303 15.445554 11 6 0 4.553425 6.322320 1.179990 12 6 0 5.481183 7.917161 2.168429 13 6 0 4.939803 7.175199 4.533424 14 6 0 3.540705 6.927236 5.063314 15 6 0 2.419125 8.004575 4.927888 16 6 0 1.063650 7.506856 4.596827 17 6 0 0.116142 8.356406 4.156479 18 6 0 0.343141 9.787958 4.257079 19 6 0 1.630331 10.178274 4.202719 20 6 0 2.656692 9.343696 4.365431 21 6 0 3.076519 7.577801 6.296744 22 6 0 2.298287 6.917300 7.365441 23 6 0 1.013522 5.520983 8.873983 24 6 0 1.325521 6.764560 9.351738 25 6 0 0.953968 7.318500 10.667593 26 6 0 0.285959 6.539961 11.622411 27 6 0 -0.063203 7.074341 12.852235 28 6 0 0.257734 8.405798 13.143672 29 6 0 0.927638 9.193383 12.201242 30 6 0 1.271161 8.648253 10.973157 31 6 0 -0.101879 8.964927 14.418716 32 1 0 4.185039 5.675028 0.397383 33 1 0 6.008734 8.821191 2.436057 34 1 0 0.835657 6.455921 4.725047 35 1 0 -0.489083 10.423203 4.555254 36 1 0 3.703194 8.372535 6.689165 37 1 0 0.451962 4.731040 9.350734 38 1 0 0.037763 5.505690 11.410888 39 1 0 -0.579726 6.468352 13.587889 40 1 0 1.173733 10.223417 12.433652 41 1 0 1.789409 9.248841 10.235334 42 1 0 5.325752 8.150396 4.819164 43 1 0 5.586057 6.393741 4.942101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139977 0.000000 3 F 5.944052 5.281712 0.000000 4 O 2.826185 4.925914 4.195811 0.000000 5 H 3.701035 5.051243 4.280410 0.977942 0.000000 6 N 7.613041 7.008500 3.892708 4.855379 4.168252 7 N 5.593297 5.934174 3.868554 2.772982 1.977300 8 N 5.646058 6.166359 2.860113 2.972105 2.558237 9 N 2.566966 5.625648 5.365727 4.194097 5.144366 10 N 9.353431 11.719134 12.329358 11.738944 12.701478 11 C 6.848779 6.461143 4.317043 4.052058 3.211168 12 C 6.916503 6.803586 2.896425 4.281283 3.817010 13 C 4.687953 6.136272 2.741050 2.421634 2.518751 14 C 3.348964 4.910678 2.960813 1.379181 1.911663 15 C 3.678217 3.695007 2.419725 2.480585 2.911845 16 C 3.538506 2.338473 3.597890 2.802746 3.115647 17 C 4.645440 1.341850 3.985884 4.126688 4.327282 18 C 5.578064 2.406812 3.566655 5.044774 5.286596 19 C 5.778607 3.573360 2.345554 4.841584 5.065389 20 C 5.096342 4.064005 1.349310 3.786255 4.021545 21 C 2.868055 4.865529 3.263733 2.399351 3.203604 22 C 1.743708 5.002420 4.685354 2.898326 3.849565 23 C 1.714017 5.962071 7.068475 4.493977 5.398840 24 C 2.543284 6.131331 6.679352 4.928620 5.885589 25 C 3.989151 7.153596 7.740694 6.384907 7.345237 26 C 4.700928 8.020972 9.074111 7.347749 8.293780 27 C 6.077262 9.107030 10.124962 8.682719 9.635691 28 C 6.764390 9.411738 10.019311 9.154386 10.116639 29 C 6.302620 8.695913 8.838261 8.413069 9.366881 30 C 4.986172 7.551642 7.618580 7.027424 7.980201 31 C 8.197942 10.673459 11.283550 10.585318 11.547799 32 H 7.361250 6.706245 5.273991 4.631818 3.698003 33 H 7.418411 7.315570 2.690828 4.967092 4.657612 34 H 2.937514 2.588806 4.475611 2.434977 2.754697 35 H 6.194137 2.679313 4.498692 6.012987 6.304765 36 H 3.744973 5.611466 3.075971 3.328975 4.064950 37 H 2.443973 6.550122 8.098886 5.260586 6.107759 38 H 4.422346 8.023355 9.402236 7.199640 8.112683 39 H 6.774913 9.864157 11.137849 9.475605 10.415544 40 H 7.130437 9.182268 8.989967 9.034480 9.971704 41 H 4.923591 7.143717 6.698975 6.581902 7.508243 42 H 5.270200 6.515798 2.260368 3.356433 3.554481 43 H 4.714801 6.956468 3.797860 2.586216 2.717051 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184901 1.350378 0.000000 9 N 8.181865 6.613711 6.142482 0.000000 10 N 15.679218 14.228786 13.668264 7.617040 0.000000 11 C 1.355271 1.320830 2.088361 7.811035 15.411816 12 C 1.322274 2.198668 1.340933 7.190766 14.594987 13 C 3.609402 2.432189 1.454952 4.901831 12.349667 14 C 4.488246 2.864565 2.437874 3.775655 11.377292 15 C 4.915380 3.691686 3.263988 3.599809 10.977726 16 C 5.555331 4.180564 4.192527 4.007182 11.110994 17 C 6.122236 5.108630 5.111609 4.807044 11.349981 18 C 6.361855 5.763584 5.466799 5.079215 11.218752 19 C 5.576992 5.238130 4.670695 5.041398 11.448618 20 C 4.686544 4.161747 3.462333 4.530979 11.491957 21 C 5.775033 4.322020 3.753629 2.410106 9.955077 22 C 7.085010 5.388765 5.041800 1.300424 8.874830 23 C 9.194567 7.251447 7.177758 2.308149 7.766921 24 C 9.301458 7.561607 7.250352 1.377894 6.863586 25 C 10.628065 8.973934 8.577842 2.459841 5.388459 26 C 11.808585 10.037044 9.747570 3.743477 4.831441 27 C 13.042291 11.338472 10.982389 4.881397 3.509006 28 C 13.212172 11.681761 11.180704 5.072558 2.595983 29 C 12.179106 10.793530 10.187417 4.224703 3.509223 30 C 10.851469 9.419044 8.845867 2.838251 4.832679 31 C 14.573184 13.090224 12.553189 6.476940 1.158039 32 H 2.151814 2.100872 3.129002 8.564080 16.167277 33 H 2.153133 3.226280 2.128802 7.334065 14.510741 34 H 5.897573 4.200569 4.476142 4.094156 11.188962 35 H 7.400107 6.847406 6.547357 5.492465 10.937278 36 H 6.015485 4.868050 4.027170 2.571034 9.722518 37 H 10.054249 8.028562 8.069170 3.351743 7.733072 38 H 11.852072 9.952602 9.799577 4.100280 5.634517 39 H 13.955256 12.180008 11.889629 5.847468 3.488683 40 H 12.497157 11.268842 10.561753 4.857918 3.489157 41 H 10.071549 8.789241 8.113865 2.462712 5.650664 42 H 3.932050 3.305311 2.070217 4.946176 12.132844 43 H 4.146390 2.796640 2.086456 5.128478 12.457217 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481697 2.537086 0.000000 14 C 4.058538 3.622951 1.516490 0.000000 15 C 4.629467 4.122919 2.682776 1.561071 0.000000 16 C 5.025578 5.057675 3.890832 2.586382 1.481431 17 C 5.717209 5.738376 4.980466 3.820015 2.454096 18 C 6.261439 5.853359 5.294542 4.365566 2.817827 19 C 5.705239 4.907141 4.481120 3.867739 2.423434 20 C 4.782609 3.852217 3.153284 2.666046 1.471747 21 C 5.471623 4.789631 2.596769 1.469711 1.577362 22 C 6.610557 6.175718 3.881294 2.616007 2.671785 23 C 8.507090 8.406314 6.082151 4.783868 4.869868 24 C 8.797296 8.378422 6.037202 4.829502 4.722717 25 C 10.196228 9.648309 7.316791 6.184839 5.963354 26 C 11.282854 10.874964 8.503854 7.332470 7.177196 27 C 12.574581 12.066245 9.707876 8.583535 8.355989 28 C 12.881131 12.164668 9.877880 8.846255 8.504804 29 C 11.952295 11.091477 8.886280 7.931807 7.519274 30 C 10.587225 9.786829 7.556386 6.560409 6.186874 31 C 14.280024 13.503257 11.240137 10.244225 9.866790 32 H 1.080356 3.137476 4.463969 4.873818 5.391727 33 H 3.152774 1.080372 2.872430 4.071942 4.445377 34 H 5.138782 5.500222 4.171102 2.766559 2.224150 35 H 7.323697 6.900816 6.326358 5.359021 3.800827 36 H 5.939468 4.879105 2.758629 2.181440 2.210503 37 H 9.279829 9.328984 7.022898 5.722375 5.843571 38 H 11.212910 10.994047 8.609109 7.388037 7.344698 39 H 13.428572 13.009141 10.627708 9.479288 9.292401 40 H 12.380864 11.368718 9.267606 8.413634 7.925323 41 H 9.909771 8.970926 6.836428 5.933521 5.487597 42 H 4.145110 2.665512 1.087021 2.177641 2.912313 43 H 3.901912 3.166239 1.093315 2.117256 3.553090 16 17 18 19 20 16 C 0.000000 17 C 1.346631 0.000000 18 C 2.416194 1.452925 0.000000 19 C 2.759153 2.369411 1.346164 0.000000 20 C 2.442398 2.733642 2.358310 1.332821 0.000000 21 C 2.635601 3.735076 4.064036 3.638525 2.650398 22 C 3.088224 4.138867 4.661029 4.591615 3.875037 23 C 4.715958 5.576716 6.322365 6.625067 6.135159 24 C 4.819622 5.566623 6.005128 6.185366 5.769507 25 C 6.074677 6.646338 6.896813 7.101434 6.835051 26 C 7.134320 7.685601 8.049900 8.372365 8.132962 27 C 8.343178 8.791588 9.022502 9.344334 9.196392 28 C 8.631694 8.988444 8.993842 9.217718 9.148342 29 C 7.790379 8.128793 7.987797 8.089510 8.025718 30 C 6.481005 6.919996 6.875017 6.950453 6.787147 31 C 9.997696 10.282574 10.204621 10.432610 10.431764 32 H 5.543825 6.154390 6.824487 6.425444 5.616082 33 H 5.554301 6.156177 6.029071 4.912553 3.902779 34 H 1.082998 2.110169 3.400594 3.841906 3.432890 35 H 3.304208 2.190198 1.088596 2.162449 3.331256 36 H 3.477710 4.391094 4.382741 3.706733 2.727280 37 H 5.538857 6.343212 7.178411 7.587026 7.140775 38 H 7.175550 7.794817 8.343144 8.736533 8.439640 39 H 9.198824 9.643676 9.946633 10.330987 10.188019 40 H 8.295037 8.550779 8.230180 8.243712 8.250410 41 H 5.945922 6.367789 6.174291 6.105866 5.934385 42 H 4.316143 5.255629 5.274842 4.260098 2.958669 43 H 4.670161 5.864234 6.283163 5.524233 4.197138 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889552 2.424050 0.000000 24 C 3.613910 2.216975 1.368239 0.000000 25 C 4.865879 3.587806 2.540009 1.475253 0.000000 26 C 6.101399 4.723732 3.020186 2.507407 1.401442 27 C 7.285999 5.975466 4.404400 3.778623 2.422171 28 C 7.450607 6.306142 5.208033 4.267621 2.792477 29 C 6.487750 5.517626 4.956264 3.765257 2.422388 30 C 5.125819 4.131197 3.775277 2.486010 1.400794 31 C 8.831351 7.726723 6.621852 5.705554 4.230421 32 H 6.296969 7.325088 9.051795 9.462791 10.891190 33 H 5.004878 6.456861 8.791496 8.601678 9.775833 34 H 2.958092 3.053496 4.256690 4.662778 6.005987 35 H 4.882890 5.287526 6.703804 6.299580 7.005873 36 H 1.085504 2.132797 4.487662 3.915126 4.949457 37 H 4.931450 3.482820 1.080117 2.213213 2.946366 38 H 6.299377 4.844403 2.718129 2.735538 2.162914 39 H 8.231635 6.870471 5.065260 4.654318 3.406333 40 H 6.948490 6.154818 5.899982 4.635183 3.406729 41 H 4.467831 3.732468 4.043785 2.677234 2.147330 42 H 2.751392 4.143622 6.476936 6.202147 7.349059 43 H 3.087853 4.117782 6.093396 6.142848 7.422444 26 27 28 29 30 26 C 0.000000 27 C 1.385619 0.000000 28 C 2.407567 1.400255 0.000000 29 C 2.790600 2.428147 1.399012 0.000000 30 C 2.415999 2.790817 2.407686 1.386856 0.000000 31 C 3.721586 2.455540 1.437945 2.455460 3.722553 32 H 11.914369 13.233630 13.614283 12.740509 11.365638 33 H 11.060890 12.182638 12.161397 11.014305 9.765069 34 H 6.919744 8.200095 8.660788 7.962139 6.635876 35 H 8.100924 8.957462 8.853732 7.872782 6.887552 36 H 6.274771 7.338562 7.316622 6.225793 4.933902 37 H 2.908654 4.244639 5.284690 5.316405 4.318321 38 H 1.084462 2.132683 3.385491 3.874999 3.404200 39 H 2.148870 1.084069 2.156934 3.408919 3.874865 40 H 3.874804 3.409091 2.155672 1.084226 2.150275 41 H 3.394463 3.874118 3.393402 2.147213 1.083360 42 H 8.618422 9.732881 9.749229 8.655999 7.386420 43 H 8.528714 9.744104 9.985247 9.068296 7.750792 31 32 33 34 35 31 C 0.000000 32 H 15.026606 0.000000 33 H 13.451556 4.168980 0.000000 34 H 10.056903 5.527823 6.131452 0.000000 35 H 9.978195 7.853692 7.019905 4.186059 0.000000 36 H 8.635709 6.862597 4.858573 3.969123 5.131666 37 H 6.626988 9.746254 9.768306 4.951708 7.502193 38 H 4.586158 11.769701 11.277971 6.800002 8.453354 39 H 2.674228 14.047128 13.164613 8.975156 9.860910 40 H 2.674222 13.214673 11.193542 8.586670 8.054441 41 H 4.599811 10.737618 8.877742 6.250864 6.231690 42 H 11.057759 5.194306 2.568196 4.800110 6.248808 43 H 11.347680 4.809768 3.514460 4.755763 7.300243 36 37 38 39 40 36 H 0.000000 37 H 5.560121 0.000000 38 H 6.629393 2.239615 0.000000 39 H 8.340367 4.694264 2.459135 0.000000 40 H 6.543934 6.339680 4.959175 4.302022 0.000000 41 H 4.123809 4.793934 4.296669 4.958180 2.482229 42 H 2.485748 7.482042 8.854836 10.704882 8.917237 43 H 3.242380 6.968469 8.568396 10.619421 9.500439 41 42 43 41 H 0.000000 42 H 6.561036 0.000000 43 H 7.112274 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278194 0.0637798 0.0619166 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4496347766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.012072 0.007177 -0.004721 Rot= 1.000000 -0.000137 0.000030 0.000427 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1950 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 111. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387520 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002556 0.000001028 -0.000002954 2 9 -0.000000825 0.000001101 -0.000000803 3 9 -0.000000543 0.000001591 0.000001961 4 8 0.000000132 -0.000000194 -0.000000323 5 1 -0.000000565 0.000002252 -0.000000190 6 7 -0.000000703 0.000002188 0.000000059 7 7 -0.000000771 0.000001717 0.000001753 8 7 0.000000214 -0.000000890 -0.000001349 9 7 0.000001376 0.000001371 0.000003325 10 7 -0.000001194 -0.000003394 0.000001809 11 6 0.000002424 0.000003747 -0.000001847 12 6 0.000001273 0.000002920 0.000000909 13 6 0.000000817 0.000001515 0.000001393 14 6 0.000000613 0.000000913 0.000000603 15 6 -0.000001515 0.000003070 0.000001081 16 6 0.000001261 0.000000122 0.000000101 17 6 0.000002350 0.000003061 0.000000318 18 6 -0.000001441 0.000000928 0.000001943 19 6 -0.000000176 0.000000616 0.000000961 20 6 0.000001611 -0.000001139 -0.000001423 21 6 -0.000000206 -0.000000431 -0.000000743 22 6 -0.000000555 -0.000002894 -0.000002779 23 6 -0.000001862 -0.000001334 0.000002510 24 6 -0.000000580 -0.000000930 -0.000003063 25 6 -0.000001461 -0.000002220 0.000000660 26 6 -0.000001297 -0.000004139 -0.000000011 27 6 -0.000000850 -0.000003366 0.000000394 28 6 -0.000000809 -0.000003415 0.000000316 29 6 0.000000542 -0.000000740 -0.000000749 30 6 0.000000440 0.000000084 0.000000785 31 6 0.000000492 -0.000003075 -0.000001891 32 1 0.000000408 0.000002854 -0.000000081 33 1 0.000000469 0.000001389 0.000000476 34 1 0.000000176 0.000001490 -0.000000221 35 1 0.000000196 0.000001066 0.000000527 36 1 -0.000000186 -0.000000140 -0.000000344 37 1 -0.000001119 -0.000000505 -0.000000256 38 1 0.000000357 -0.000002419 -0.000002850 39 1 -0.000000573 -0.000002957 -0.000001047 40 1 -0.000000194 -0.000002225 0.000000649 41 1 -0.000000294 -0.000000825 0.000001002 42 1 0.000000512 0.000000757 0.000000024 43 1 -0.000000501 0.000001453 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004139 RMS 0.000001570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004504 RMS 0.000000892 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 DE= -9.62D-07 DEPred=-1.04D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 8.4090D-02 9.4845D-02 Trust test= 9.24D-01 RLast= 3.16D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00024 0.00108 0.00219 0.00281 0.00654 Eigenvalues --- 0.01176 0.01455 0.01548 0.01648 0.01750 Eigenvalues --- 0.01809 0.01859 0.01972 0.01996 0.02070 Eigenvalues --- 0.02100 0.02138 0.02146 0.02169 0.02183 Eigenvalues --- 0.02205 0.02208 0.02232 0.02279 0.02356 Eigenvalues --- 0.02439 0.02518 0.02542 0.02592 0.02725 Eigenvalues --- 0.02971 0.03505 0.04389 0.05006 0.05694 Eigenvalues --- 0.05828 0.06040 0.06604 0.06684 0.07163 Eigenvalues --- 0.08099 0.08465 0.09108 0.10344 0.12525 Eigenvalues --- 0.13122 0.14004 0.15571 0.15767 0.15946 Eigenvalues --- 0.15971 0.16002 0.16007 0.16080 0.16327 Eigenvalues --- 0.16627 0.16889 0.17845 0.19807 0.20878 Eigenvalues --- 0.21881 0.22178 0.22766 0.22957 0.23604 Eigenvalues --- 0.23841 0.23971 0.24593 0.24745 0.25067 Eigenvalues --- 0.25617 0.25939 0.27787 0.28362 0.29184 Eigenvalues --- 0.29706 0.30305 0.30997 0.32196 0.32690 Eigenvalues --- 0.33382 0.34121 0.34317 0.34684 0.34988 Eigenvalues --- 0.35079 0.35248 0.35316 0.35435 0.35456 Eigenvalues --- 0.35511 0.35645 0.35695 0.35918 0.36003 Eigenvalues --- 0.36745 0.37634 0.39871 0.40201 0.42478 Eigenvalues --- 0.42977 0.43715 0.45137 0.45773 0.46636 Eigenvalues --- 0.46774 0.47755 0.48080 0.48966 0.49635 Eigenvalues --- 0.51036 0.51682 0.51873 0.52558 0.53911 Eigenvalues --- 0.54906 0.55826 0.57026 0.58891 0.61532 Eigenvalues --- 0.64824 0.68988 1.29335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 RFO step: Lambda=-5.54711982D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.75362 0.01155 0.00904 0.22817 -0.00237 Iteration 1 RMS(Cart)= 0.00020906 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00001 -0.00001 3.29512 R2 3.23902 0.00000 0.00000 0.00001 0.00001 3.23903 R3 2.53573 0.00000 -0.00000 0.00001 0.00001 2.53574 R4 2.54983 -0.00000 0.00000 -0.00001 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 -0.00000 -0.00001 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00001 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45745 0.00000 0.00000 0.00000 0.00000 2.45745 R14 2.60384 -0.00000 0.00000 -0.00000 -0.00000 2.60384 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95000 0.00000 0.00002 0.00001 0.00003 2.95003 R22 2.77735 -0.00000 -0.00001 -0.00000 -0.00001 2.77735 R23 2.79950 -0.00000 -0.00001 0.00000 -0.00001 2.79949 R24 2.78120 -0.00000 -0.00001 0.00000 -0.00000 2.78120 R25 2.98078 -0.00000 0.00000 -0.00001 -0.00001 2.98077 R26 2.54476 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74563 -0.00000 -0.00001 -0.00000 -0.00001 2.74562 R29 2.54388 0.00000 0.00001 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51867 0.00000 0.00001 -0.00000 0.00000 2.51867 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58560 -0.00000 -0.00000 -0.00000 -0.00000 2.58559 R35 2.04112 0.00000 -0.00000 0.00000 0.00000 2.04112 R36 2.78782 -0.00000 -0.00000 -0.00000 -0.00000 2.78782 R37 2.64834 -0.00000 0.00000 0.00000 0.00000 2.64834 R38 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R39 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R40 2.04934 0.00000 0.00000 -0.00000 0.00000 2.04934 R41 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 A1 1.55367 0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87032 -0.00000 -0.00000 -0.00000 -0.00001 1.87031 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09745 0.00000 -0.00000 0.00001 0.00001 2.09746 A7 2.27351 -0.00000 0.00000 -0.00001 -0.00001 2.27350 A8 1.94960 -0.00000 -0.00000 -0.00000 -0.00001 1.94959 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00001 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00001 0.00000 2.14201 A15 1.92404 0.00000 -0.00000 0.00001 0.00000 1.92404 A16 1.88823 -0.00000 0.00000 -0.00001 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96320 0.00000 0.00000 0.00000 0.00001 1.96321 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00570 -0.00000 -0.00001 0.00000 -0.00001 2.00569 A23 2.00207 -0.00000 0.00000 -0.00000 -0.00000 2.00207 A24 2.11729 0.00000 0.00000 0.00000 0.00001 2.11730 A25 2.10860 0.00000 0.00001 -0.00001 0.00000 2.10860 A26 2.03186 -0.00000 -0.00001 -0.00001 -0.00002 2.03184 A27 2.14733 0.00000 -0.00001 -0.00001 -0.00002 2.14731 A28 1.94764 -0.00000 0.00001 -0.00000 0.00000 1.94764 A29 2.07643 -0.00000 0.00001 0.00000 0.00001 2.07645 A30 2.10663 0.00000 0.00000 0.00002 0.00002 2.10665 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10007 A32 2.08540 -0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A34 2.10964 0.00000 -0.00000 -0.00000 -0.00001 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 0.00000 2.07425 A36 2.08176 0.00000 -0.00000 0.00001 0.00001 2.08177 A37 2.01781 -0.00000 0.00002 -0.00002 -0.00000 2.01781 A38 2.06517 0.00000 -0.00000 0.00001 0.00001 2.06518 A39 2.18079 0.00000 -0.00001 0.00000 -0.00000 2.18079 A40 2.15297 0.00000 -0.00002 0.00002 -0.00001 2.15297 A41 2.06057 0.00000 -0.00001 0.00001 -0.00000 2.06057 A42 2.12883 -0.00000 -0.00001 0.00001 -0.00000 2.12883 A43 2.08530 -0.00000 0.00002 -0.00001 0.00001 2.08530 A44 2.18385 -0.00000 -0.00000 -0.00001 -0.00001 2.18384 A45 2.03212 0.00000 -0.00000 -0.00000 -0.00001 2.03211 A46 2.12823 -0.00000 0.00001 0.00000 0.00001 2.12824 A47 1.93504 0.00000 -0.00001 0.00000 -0.00001 1.93503 A48 1.94959 0.00000 0.00000 0.00001 0.00001 1.94960 A49 1.99284 0.00000 0.00000 0.00000 0.00000 1.99284 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19237 A51 2.09790 0.00000 0.00000 -0.00000 0.00000 2.09790 A52 1.93218 -0.00000 -0.00000 -0.00000 -0.00000 1.93217 A53 2.09975 0.00000 0.00001 -0.00001 0.00000 2.09976 A54 2.25125 -0.00000 -0.00001 0.00001 0.00000 2.25125 A55 1.99644 0.00000 0.00000 0.00000 0.00001 1.99644 A56 2.07831 0.00000 0.00000 -0.00000 0.00000 2.07831 A57 2.20843 -0.00000 -0.00001 -0.00000 -0.00001 2.20842 A58 2.11666 -0.00000 -0.00000 -0.00001 -0.00001 2.11665 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07907 0.00000 0.00000 0.00000 0.00001 2.07908 A61 2.10665 -0.00000 -0.00000 -0.00000 -0.00000 2.10665 A62 2.10136 -0.00000 -0.00000 -0.00000 -0.00001 2.10135 A63 2.07517 0.00000 0.00000 0.00001 0.00001 2.07518 A64 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A65 2.10225 0.00000 -0.00000 0.00000 0.00000 2.10225 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09382 A67 2.10000 0.00000 0.00000 0.00000 0.00001 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09229 -0.00000 -0.00000 -0.00000 -0.00001 2.09229 A70 2.08730 -0.00000 -0.00000 -0.00000 -0.00000 2.08730 A71 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A74 2.07833 0.00000 0.00000 0.00000 0.00001 2.07833 A75 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A76 3.14169 -0.00000 0.00000 -0.00001 -0.00001 3.14169 A77 3.14166 -0.00000 -0.00000 -0.00000 -0.00000 3.14165 D1 0.00857 0.00000 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2.91980 D38 1.61569 -0.00000 0.00004 -0.00002 0.00002 1.61571 D39 -0.03974 -0.00000 -0.00001 -0.00001 -0.00003 -0.03976 D40 -2.56004 -0.00000 0.00001 0.00003 0.00003 -2.56001 D41 2.45092 0.00000 -0.00003 0.00000 -0.00002 2.45090 D42 -0.06939 0.00000 -0.00001 0.00004 0.00004 -0.06935 D43 0.07398 0.00000 0.00002 0.00001 0.00003 0.07401 D44 2.66961 0.00000 0.00001 -0.00000 0.00001 2.66962 D45 -2.39766 0.00000 0.00001 0.00001 0.00002 -2.39764 D46 0.19796 0.00000 0.00000 -0.00000 0.00000 0.19797 D47 -2.86969 -0.00000 0.00007 0.00003 0.00009 -2.86960 D48 0.28705 -0.00000 0.00006 0.00002 0.00008 0.28713 D49 -0.28060 -0.00000 0.00004 -0.00001 0.00003 -0.28057 D50 2.87614 -0.00000 0.00004 -0.00001 0.00002 2.87616 D51 2.30001 0.00000 0.00007 0.00003 0.00010 2.30011 D52 -0.82644 0.00000 0.00007 0.00003 0.00009 -0.82635 D53 0.06135 -0.00000 -0.00011 -0.00002 -0.00013 0.06122 D54 3.06613 0.00000 -0.00007 -0.00002 -0.00009 3.06604 D55 -2.48508 -0.00000 -0.00008 0.00002 -0.00006 -2.48515 D56 0.51970 0.00000 -0.00005 0.00002 -0.00003 0.51967 D57 1.22851 -0.00000 -0.00011 -0.00002 -0.00013 1.22838 D58 -2.04990 -0.00000 -0.00008 -0.00001 -0.00009 -2.04999 D59 -0.20674 0.00000 -0.00003 0.00000 -0.00003 -0.20677 D60 -2.55861 -0.00000 -0.00003 -0.00001 -0.00004 -2.55864 D61 2.32185 0.00000 0.00001 0.00003 0.00004 2.32189 D62 -0.03001 0.00000 0.00001 0.00002 0.00003 -0.02998 D63 3.13392 -0.00000 -0.00001 -0.00000 -0.00002 3.13390 D64 -0.21008 -0.00000 -0.00002 -0.00000 -0.00002 -0.21010 D65 -0.02293 -0.00000 -0.00000 -0.00000 -0.00001 -0.02294 D66 2.91626 -0.00000 -0.00001 -0.00000 -0.00001 2.91624 D67 -2.83402 0.00000 -0.00001 0.00000 -0.00000 -2.83403 D68 0.50740 -0.00000 -0.00002 0.00000 -0.00002 0.50739 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43591 -0.00000 -0.00001 0.00000 -0.00001 -2.43592 D71 -0.27012 -0.00000 -0.00001 0.00001 0.00000 -0.27012 D72 2.65663 0.00000 0.00001 0.00001 0.00002 2.65665 D73 2.74728 0.00000 0.00007 -0.00002 0.00005 2.74733 D74 -0.25196 -0.00000 0.00003 -0.00002 0.00001 -0.25195 D75 -0.11121 -0.00000 -0.00004 -0.00001 -0.00006 -0.11127 D76 3.01715 -0.00000 -0.00005 -0.00000 -0.00005 3.01710 D77 1.20838 -0.00000 -0.00003 -0.00001 -0.00004 1.20834 D78 -1.94645 -0.00000 -0.00003 0.00000 -0.00003 -1.94648 D79 -2.72869 0.00000 -0.00004 0.00000 -0.00003 -2.72873 D80 0.39966 0.00000 -0.00004 0.00001 -0.00002 0.39964 D81 0.00780 0.00000 0.00001 -0.00000 0.00001 0.00781 D82 -3.13920 0.00000 -0.00001 0.00002 0.00001 -3.13919 D83 -3.13391 0.00000 0.00005 0.00000 0.00005 -3.13386 D84 0.00227 0.00000 0.00003 0.00002 0.00005 0.00232 D85 -3.07113 0.00000 0.00035 0.00001 0.00037 -3.07077 D86 0.07182 0.00000 0.00035 0.00000 0.00036 0.07218 D87 0.07610 0.00000 0.00037 -0.00001 0.00036 0.07647 D88 -3.06413 -0.00000 0.00037 -0.00002 0.00035 -3.06377 D89 -3.13604 -0.00000 0.00002 -0.00001 0.00001 -3.13603 D90 0.01041 -0.00000 0.00004 -0.00001 0.00004 0.01045 D91 0.00419 0.00000 0.00002 -0.00000 0.00002 0.00421 D92 -3.13254 0.00000 0.00004 0.00000 0.00005 -3.13249 D93 3.13702 0.00000 -0.00002 0.00001 -0.00000 3.13701 D94 -0.00356 0.00000 -0.00001 0.00001 -0.00000 -0.00356 D95 -0.00324 -0.00000 -0.00002 0.00000 -0.00002 -0.00326 D96 3.13937 -0.00000 -0.00001 0.00000 -0.00001 3.13936 D97 -0.00214 0.00000 -0.00001 -0.00000 -0.00001 -0.00215 D98 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13466 -0.00000 -0.00003 -0.00000 -0.00004 3.13463 D100 -0.00460 -0.00000 -0.00002 -0.00000 -0.00003 -0.00463 D101 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D102 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14111 D103 3.13837 0.00000 -0.00001 0.00000 -0.00001 3.13835 D104 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D105 0.00184 -0.00000 0.00001 -0.00000 0.00001 0.00185 D106 -3.14084 0.00000 0.00001 -0.00000 0.00000 -3.14084 D107 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D110 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D111 -3.14024 0.00000 0.00001 -0.00000 0.00001 -3.14023 D112 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00033 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001139 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-7.480459D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651853 5.299225 7.298824 2 9 0 -1.112499 7.916169 3.844916 3 9 0 3.886405 9.620895 3.883978 4 8 0 3.117136 5.624377 4.904168 5 1 0 3.258478 5.387600 3.965910 6 7 0 5.253254 7.459681 0.948977 7 7 0 4.348453 6.054937 2.457154 8 7 0 4.950299 7.090353 3.081020 9 7 0 2.054876 7.542721 8.479342 10 7 0 -0.391337 9.415201 15.445633 11 6 0 4.553351 6.322353 1.180008 12 6 0 5.481284 7.917062 2.168492 13 6 0 4.939787 7.175124 4.533464 14 6 0 3.540674 6.927224 5.063338 15 6 0 2.419125 8.004618 4.927906 16 6 0 1.063654 7.506928 4.596802 17 6 0 0.116202 8.356485 4.156342 18 6 0 0.343231 9.788031 4.256880 19 6 0 1.630437 10.178311 4.202585 20 6 0 2.656762 9.343708 4.365411 21 6 0 3.076497 7.577810 6.296755 22 6 0 2.298247 6.917324 7.365448 23 6 0 1.013396 5.521047 8.873954 24 6 0 1.325476 6.764591 9.351740 25 6 0 0.953956 7.318508 10.667612 26 6 0 0.286280 6.539837 11.622557 27 6 0 -0.062867 7.074191 12.852396 28 6 0 0.257760 8.405749 13.143718 29 6 0 0.927343 9.193462 12.201167 30 6 0 1.270851 8.648358 10.973066 31 6 0 -0.101834 8.964853 14.418779 32 1 0 4.184893 5.675123 0.397384 33 1 0 6.008937 8.821024 2.436143 34 1 0 0.835612 6.456011 4.725070 35 1 0 -0.488996 10.423320 4.554953 36 1 0 3.703202 8.372521 6.689177 37 1 0 0.451750 4.731143 9.350668 38 1 0 0.038366 5.505481 11.411122 39 1 0 -0.579130 6.468103 13.588151 40 1 0 1.173201 10.223572 12.433491 41 1 0 1.788851 9.249044 10.235149 42 1 0 5.325790 8.150297 4.819214 43 1 0 5.585995 6.393627 4.942137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139992 0.000000 3 F 5.944008 5.281729 0.000000 4 O 2.826155 4.925865 4.195798 0.000000 5 H 3.700996 5.051113 4.280397 0.977941 0.000000 6 N 7.613029 7.008400 3.892731 4.855397 4.168278 7 N 5.593256 5.933976 3.868510 2.772976 1.977303 8 N 5.646038 6.166282 2.860115 2.972110 2.558253 9 N 2.566968 5.625801 5.365694 4.194080 5.144344 10 N 9.353415 11.719377 12.329365 11.738919 12.701447 11 C 6.848751 6.460948 4.317019 4.052067 3.211185 12 C 6.916496 6.803556 2.896477 4.281299 3.817035 13 C 4.687934 6.136238 2.741030 2.421631 2.518762 14 C 3.348944 4.910661 2.960791 1.379178 1.911656 15 C 3.678194 3.695005 2.419721 2.480591 2.911827 16 C 3.538482 2.338473 3.597902 2.802724 3.115578 17 C 4.645455 1.341854 3.985893 4.126653 4.327175 18 C 5.578109 2.406810 3.566661 5.044755 5.286504 19 C 5.778636 3.573361 2.345552 4.841571 5.065319 20 C 5.096332 4.064003 1.349308 3.786242 4.021499 21 C 2.868049 4.865562 3.263685 2.399345 3.203589 22 C 1.743705 5.002502 4.685316 2.898309 3.849541 23 C 1.714021 5.962152 7.068436 4.493951 5.398805 24 C 2.543282 6.131473 6.679315 4.928593 5.885556 25 C 3.989148 7.153783 7.740668 6.384882 7.345205 26 C 4.700912 8.021383 9.074108 7.347691 8.293724 27 C 6.077247 9.107434 10.124968 8.682667 9.635640 28 C 6.764376 9.411962 10.019303 9.154357 10.116606 29 C 6.302616 8.695939 8.838234 8.413071 9.366869 30 C 4.986172 7.551621 7.618538 7.027429 7.980191 31 C 8.197927 10.673695 11.283549 10.585290 11.547766 32 H 7.361214 6.705978 5.273950 4.631823 3.698012 33 H 7.418417 7.315618 2.690941 4.967113 4.657641 34 H 2.937450 2.588797 4.475631 2.434963 2.754652 35 H 6.194224 2.679312 4.498692 6.012986 6.304682 36 H 3.744976 5.611511 3.075897 3.328968 4.064938 37 H 2.443978 6.550159 8.098842 5.260562 6.107723 38 H 4.422317 8.023926 9.402231 7.199543 8.112596 39 H 6.774895 9.864685 11.137867 9.475538 10.415481 40 H 7.130435 9.182165 8.989932 9.034500 9.971707 41 H 4.923601 7.143491 6.698909 6.581938 7.508257 42 H 5.270188 6.515799 2.260344 3.356433 3.554491 43 H 4.714781 6.956426 3.797838 2.586204 2.717066 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181865 6.613678 6.142474 0.000000 10 N 15.679238 14.228758 13.668271 7.617043 0.000000 11 C 1.355269 1.320832 2.088358 7.811015 15.411804 12 C 1.322276 2.198668 1.340932 7.190773 14.595018 13 C 3.609402 2.432192 1.454953 4.901815 12.349667 14 C 4.488252 2.864539 2.437875 3.775648 11.377293 15 C 4.915396 3.691635 3.264001 3.599823 10.977752 16 C 5.555323 4.180463 4.192510 4.007233 11.111059 17 C 6.122153 5.108455 5.111546 4.807181 11.350179 18 C 6.361743 5.763402 5.466735 5.079402 11.219036 19 C 5.576892 5.237972 4.670640 5.041540 11.448844 20 C 4.686507 4.161643 3.462308 4.531032 11.492056 21 C 5.775029 4.321985 3.753625 2.410109 9.955091 22 C 7.085008 5.388730 5.041790 1.300427 8.874831 23 C 9.194561 7.251411 7.177744 2.308152 7.766896 24 C 9.301453 7.561568 7.250337 1.377893 6.863578 25 C 10.628065 8.973898 8.577831 2.459842 5.388452 26 C 11.808567 10.036981 9.747512 3.743463 4.831438 27 C 13.042283 11.338416 10.982344 4.881389 3.509002 28 C 13.212181 11.681727 11.180702 5.072559 2.595983 29 C 12.179133 10.793522 10.187459 4.224720 3.509223 30 C 10.851491 9.419035 8.845909 2.838272 4.832678 31 C 14.573198 13.090192 12.553190 6.476941 1.158039 32 H 2.151812 2.100872 3.128997 8.564049 16.167247 33 H 2.153131 3.226280 2.128803 7.334092 14.510802 34 H 5.897610 4.200518 4.476152 4.094154 11.188953 35 H 7.399977 6.847221 6.547295 5.492719 10.937676 36 H 6.015466 4.868014 4.027158 2.571038 9.722549 37 H 10.054242 8.028528 8.069157 3.351745 7.733032 38 H 11.852023 9.952502 9.799465 4.100244 5.634521 39 H 13.955238 12.179937 11.889558 5.847455 3.488680 40 H 12.497200 11.268852 10.561829 4.857943 3.489160 41 H 10.071589 8.789259 8.113954 2.462756 5.650661 42 H 3.932041 3.305306 2.070215 4.946166 12.132860 43 H 4.146386 2.796670 2.086455 5.128453 12.457200 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481697 2.537081 0.000000 14 C 4.058526 3.622965 1.516489 0.000000 15 C 4.629435 4.122965 2.682794 1.561086 0.000000 16 C 5.025503 5.057702 3.890825 2.586376 1.481427 17 C 5.717040 5.738357 4.980443 3.820005 2.454094 18 C 6.261244 5.853331 5.294536 4.365574 2.817832 19 C 5.705069 4.907118 4.481118 3.867747 2.423440 20 C 4.782512 3.852232 3.153284 2.666045 1.471745 21 C 5.471597 4.789640 2.596768 1.469708 1.577356 22 C 6.610534 6.175723 3.881280 2.615996 2.671785 23 C 8.507066 8.406314 6.082136 4.783854 4.869855 24 C 8.797270 8.378423 6.037182 4.829487 4.722716 25 C 10.196205 9.648316 7.316774 6.184828 5.963363 26 C 11.282820 10.874932 8.503762 7.332428 7.177254 27 C 12.574552 12.066227 9.707800 8.583504 8.356047 28 C 12.881111 12.164687 9.877870 8.846249 8.504821 29 C 11.952286 11.091535 8.886342 7.931831 7.519248 30 C 10.587213 9.786882 7.556453 6.560433 6.186833 31 C 14.280007 13.503281 11.240130 10.244221 9.866811 32 H 1.080355 3.137473 4.463970 4.873798 5.391670 33 H 3.152771 1.080372 2.872425 4.071972 4.445464 34 H 5.138766 5.500275 4.171102 2.766556 2.224150 35 H 7.323486 6.900780 6.326368 5.359047 3.800840 36 H 5.939434 4.879099 2.758623 2.181433 2.210493 37 H 9.279804 9.328984 7.022890 5.722362 5.843546 38 H 11.212853 10.993966 8.608939 7.387956 7.344780 39 H 13.428538 13.009101 10.627591 9.479242 9.292484 40 H 12.380864 11.368807 9.267720 8.413679 7.925269 41 H 9.909771 8.971019 6.836575 5.933579 5.487501 42 H 4.145101 2.665502 1.087020 2.177646 2.912342 43 H 3.901929 3.166216 1.093315 2.117251 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759155 2.369408 1.346166 0.000000 20 C 2.442396 2.733636 2.358311 1.332824 0.000000 21 C 2.635603 3.735110 4.064100 3.638577 2.650408 22 C 3.088245 4.138945 4.661142 4.591700 3.875062 23 C 4.715959 5.576784 6.322471 6.625143 6.135173 24 C 4.819652 5.566743 6.005297 6.185489 5.769545 25 C 6.074724 6.646492 6.897029 7.101596 6.835110 26 C 7.134480 7.685929 8.050292 8.372648 8.133084 27 C 8.343329 8.791911 9.022901 9.344627 9.196522 28 C 8.631751 8.988626 8.994104 9.217922 9.148424 29 C 7.790336 8.128818 7.987890 8.089597 8.025742 30 C 6.480936 6.919980 6.875062 6.950501 6.787147 31 C 9.997757 10.282765 10.204896 10.432826 10.431855 32 H 5.543713 6.154163 6.824228 6.425224 5.615953 33 H 5.554378 6.156233 6.029130 4.912618 3.902864 34 H 1.082997 2.110167 3.400588 3.841908 3.432891 35 H 3.304212 2.190197 1.088596 2.162449 3.331259 36 H 3.477714 4.391136 4.382823 3.706800 2.727293 37 H 5.538832 6.343243 7.178480 7.587075 7.140772 38 H 7.175790 7.795262 8.343642 8.736878 8.439789 39 H 9.199036 9.644091 9.947125 10.331344 10.188182 40 H 8.294929 8.550699 8.230158 8.243720 8.250396 41 H 5.945741 6.367598 6.174141 6.105772 5.934312 42 H 4.316155 5.255637 5.274873 4.260130 2.958695 43 H 4.670146 5.864207 6.283163 5.524239 4.197141 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889551 2.424050 0.000000 24 C 3.613908 2.216972 1.368238 0.000000 25 C 4.865882 3.587806 2.540002 1.475253 0.000000 26 C 6.101382 4.723715 3.020174 2.507400 1.401442 27 C 7.285991 5.975455 4.404384 3.778616 2.422169 28 C 7.450615 6.306140 5.208011 4.267613 2.792469 29 C 6.487778 5.517640 4.956247 3.765256 2.422385 30 C 5.125847 4.131214 3.775265 2.486013 1.400794 31 C 8.831361 7.726722 6.621829 5.705545 4.230413 32 H 6.296932 7.325054 9.051761 9.462753 10.891155 33 H 5.004909 6.456884 8.791512 8.601698 9.775862 34 H 2.958073 3.053475 4.256642 4.662753 6.005973 35 H 4.882985 5.287686 6.703971 6.299823 7.006181 36 H 1.085503 2.132801 4.487673 3.915132 4.949469 37 H 4.931450 3.482820 1.080117 2.213213 2.946356 38 H 6.299329 4.844361 2.718115 2.735520 2.162910 39 H 8.231617 6.870453 5.065245 4.654311 3.406331 40 H 6.948533 6.154840 5.899964 4.635183 3.406727 41 H 4.467885 3.732504 4.043778 2.677244 2.147334 42 H 2.751398 4.143616 6.476929 6.202135 7.349052 43 H 3.087857 4.117765 6.093377 6.142820 7.422416 26 27 28 29 30 26 C 0.000000 27 C 1.385619 0.000000 28 C 2.407566 1.400256 0.000000 29 C 2.790605 2.428153 1.399013 0.000000 30 C 2.416005 2.790822 2.407685 1.386855 0.000000 31 C 3.721584 2.455540 1.437944 2.455457 3.722549 32 H 11.914337 13.233601 13.614248 12.740472 11.365598 33 H 11.060869 12.182634 12.161442 11.014400 9.765159 34 H 6.919835 8.200173 8.660776 7.962040 6.635757 35 H 8.101452 8.958003 8.854103 7.872938 6.887650 36 H 6.274737 7.338543 7.316644 6.225863 4.933976 37 H 2.908648 4.244620 5.284656 5.316373 4.318295 38 H 1.084462 2.132690 3.385495 3.875003 3.404202 39 H 2.148870 1.084069 2.156937 3.408925 3.874869 40 H 3.874809 3.409097 2.155675 1.084226 2.150273 41 H 3.394470 3.874123 3.393400 2.147210 1.083360 42 H 8.618336 9.732813 9.749234 8.656082 7.386507 43 H 8.528562 9.743973 9.985222 9.068386 7.750895 31 32 33 34 35 31 C 0.000000 32 H 15.026572 0.000000 33 H 13.451609 4.168976 0.000000 34 H 10.056892 5.527779 6.131539 0.000000 35 H 9.978582 7.853407 7.019960 4.186057 0.000000 36 H 8.635734 6.862553 4.858587 3.969105 5.131784 37 H 6.626953 9.746218 9.768322 4.951634 7.502318 38 H 4.586164 11.769661 11.277890 6.800177 8.454012 39 H 2.674231 14.047102 13.164580 8.975291 9.861569 40 H 2.674221 13.214634 11.193679 8.586515 8.054450 41 H 4.599806 10.737576 8.877884 6.250653 6.231544 42 H 11.057769 5.194296 2.568189 4.800122 6.248856 43 H 11.347658 4.809794 3.514420 4.755749 7.300264 36 37 38 39 40 36 H 0.000000 37 H 5.560136 0.000000 38 H 6.629307 2.239633 0.000000 39 H 8.340325 4.694252 2.459145 0.000000 40 H 6.544039 6.339642 4.959180 4.302029 0.000000 41 H 4.123948 4.793911 4.296671 4.958185 2.482224 42 H 2.485747 7.482042 8.854669 10.704771 8.917381 43 H 3.242388 6.968462 8.568125 10.619222 9.500611 41 42 43 41 H 0.000000 42 H 6.561214 0.000000 43 H 7.112502 1.780086 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278201 0.0637795 0.0619162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4496962400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000226 0.000179 -0.000124 Rot= 1.000000 -0.000004 0.000002 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2108 404. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2335 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 0.000000241 -0.000001092 2 9 0.000001097 0.000001840 0.000000000 3 9 0.000000698 0.000001231 0.000000675 4 8 0.000000478 -0.000001071 -0.000000881 5 1 -0.000000241 0.000001498 -0.000000808 6 7 0.000000228 0.000002280 0.000001700 7 7 0.000000064 0.000001662 -0.000001052 8 7 0.000000450 0.000001853 0.000000706 9 7 -0.000000358 0.000000958 0.000000581 10 7 -0.000000669 -0.000003541 0.000000742 11 6 0.000000349 0.000002013 -0.000001400 12 6 0.000000618 0.000002968 -0.000000589 13 6 0.000001501 0.000000647 -0.000000286 14 6 -0.000000521 0.000003572 0.000000368 15 6 0.000000049 -0.000000529 -0.000001147 16 6 0.000000836 0.000001209 -0.000000121 17 6 -0.000001546 0.000000451 -0.000000046 18 6 0.000000328 0.000001628 0.000000565 19 6 0.000000487 0.000001185 0.000001007 20 6 -0.000000019 0.000001101 0.000001921 21 6 0.000001083 0.000000126 0.000000667 22 6 -0.000000388 -0.000000343 -0.000001317 23 6 -0.000001109 -0.000001605 -0.000000225 24 6 0.000000702 -0.000001446 -0.000000881 25 6 -0.000000912 -0.000002286 0.000000314 26 6 -0.000000593 -0.000002854 -0.000000516 27 6 -0.000000576 -0.000002478 0.000000207 28 6 -0.000000637 -0.000002974 0.000000534 29 6 -0.000000048 -0.000001846 -0.000000384 30 6 -0.000000178 -0.000000922 0.000000479 31 6 -0.000000554 -0.000003255 -0.000000322 32 1 0.000000417 0.000002504 -0.000000407 33 1 0.000000541 0.000001614 0.000000974 34 1 0.000000175 0.000001059 -0.000000511 35 1 0.000000033 0.000000742 0.000001046 36 1 -0.000000049 -0.000000055 0.000000380 37 1 -0.000000838 -0.000000308 0.000000101 38 1 0.000000002 -0.000002377 -0.000002217 39 1 -0.000000566 -0.000002746 -0.000000824 40 1 -0.000000290 -0.000002303 0.000001019 41 1 -0.000000079 -0.000001246 0.000000512 42 1 0.000000160 0.000000757 0.000000564 43 1 -0.000000344 0.000001046 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003049 RMS 0.000000494 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 DE= -8.87D-10 DEPred=-7.48D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.29D-04 DXMaxT set to 8.41D-02 ITU= 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00182 0.00240 0.00280 0.00790 Eigenvalues --- 0.01122 0.01465 0.01554 0.01611 0.01736 Eigenvalues --- 0.01807 0.01857 0.01986 0.02014 0.02068 Eigenvalues --- 0.02102 0.02146 0.02147 0.02167 0.02184 Eigenvalues --- 0.02205 0.02206 0.02225 0.02273 0.02361 Eigenvalues --- 0.02462 0.02518 0.02529 0.02612 0.02766 Eigenvalues --- 0.03191 0.03496 0.04407 0.05103 0.05621 Eigenvalues --- 0.05839 0.05958 0.06613 0.06734 0.07167 Eigenvalues --- 0.08227 0.08478 0.09163 0.10405 0.12451 Eigenvalues --- 0.13215 0.14192 0.15605 0.15872 0.15939 Eigenvalues --- 0.15981 0.16001 0.16005 0.16064 0.16365 Eigenvalues --- 0.16658 0.16939 0.17745 0.19861 0.21103 Eigenvalues --- 0.21990 0.22182 0.22818 0.22961 0.23621 Eigenvalues --- 0.23877 0.23941 0.24546 0.24687 0.25059 Eigenvalues --- 0.25556 0.26004 0.27466 0.27921 0.28678 Eigenvalues --- 0.29676 0.30488 0.30993 0.32167 0.32711 Eigenvalues --- 0.33404 0.33858 0.34425 0.34975 0.35048 Eigenvalues --- 0.35062 0.35271 0.35312 0.35433 0.35454 Eigenvalues --- 0.35492 0.35616 0.35675 0.35920 0.35986 Eigenvalues --- 0.36911 0.37233 0.39864 0.40861 0.42430 Eigenvalues --- 0.42612 0.44380 0.45318 0.45816 0.46622 Eigenvalues --- 0.46779 0.47375 0.48107 0.48816 0.50789 Eigenvalues --- 0.51116 0.51617 0.52106 0.52954 0.53519 Eigenvalues --- 0.55068 0.55939 0.56941 0.58858 0.61600 Eigenvalues --- 0.64733 0.68351 1.29616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 RFO step: Lambda=-1.97975039D-10. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00061126 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00000 -0.00001 0.00002 0.00000 3.29513 R2 3.23903 0.00000 0.00001 -0.00001 0.00000 3.23903 R3 2.53574 -0.00000 0.00001 -0.00002 -0.00001 2.53573 R4 2.54982 0.00000 -0.00001 0.00001 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00001 0.00002 0.00001 2.60628 R7 2.56109 0.00000 -0.00001 0.00001 0.00000 2.56109 R8 2.49874 -0.00000 0.00001 -0.00001 -0.00000 2.49874 R9 2.55184 0.00000 -0.00001 0.00001 -0.00000 2.55184 R10 2.49601 -0.00000 0.00001 -0.00001 -0.00000 2.49601 R11 2.53399 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00001 -0.00000 0.00000 2.74947 R13 2.45745 0.00000 0.00001 -0.00001 0.00000 2.45745 R14 2.60384 0.00000 -0.00000 0.00000 -0.00000 2.60384 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00001 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95003 -0.00000 0.00006 -0.00008 -0.00002 2.95000 R22 2.77735 -0.00000 -0.00001 0.00001 0.00000 2.77735 R23 2.79949 -0.00000 -0.00001 0.00002 0.00000 2.79949 R24 2.78120 -0.00000 -0.00001 0.00001 0.00000 2.78120 R25 2.98077 0.00000 -0.00002 0.00003 0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00002 0.00003 0.00000 2.74562 R29 2.54389 0.00000 0.00001 -0.00001 -0.00000 2.54388 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51867 0.00000 0.00001 -0.00001 -0.00000 2.51867 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58559 -0.00000 -0.00000 -0.00000 -0.00000 2.58559 R35 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78782 -0.00000 -0.00000 -0.00000 -0.00001 2.78782 R37 2.64834 -0.00000 0.00000 -0.00000 -0.00000 2.64834 R38 2.64712 0.00000 0.00000 -0.00000 0.00000 2.64712 R39 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R40 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R41 2.64610 0.00000 0.00000 -0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04725 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87031 -0.00000 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79478 0.00000 -0.00001 0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00001 0.00001 -0.00000 1.79501 A5 1.91220 -0.00000 0.00001 -0.00001 0.00000 1.91220 A6 2.09746 -0.00000 0.00001 -0.00001 0.00001 2.09747 A7 2.27350 0.00000 -0.00002 0.00001 -0.00001 2.27349 A8 1.94959 -0.00000 -0.00001 0.00000 -0.00001 1.94959 A9 1.99857 -0.00000 0.00001 -0.00001 0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00001 0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00001 0.00001 0.00000 2.21697 A14 2.14201 0.00000 0.00001 -0.00001 -0.00000 2.14201 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00001 0.00000 -0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00001 0.00001 1.90418 A18 1.96321 0.00000 0.00002 -0.00002 0.00000 1.96321 A19 1.87324 -0.00000 -0.00001 0.00001 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00001 -0.00001 1.97950 A22 2.00569 -0.00000 -0.00001 0.00002 0.00000 2.00570 A23 2.00207 0.00000 -0.00000 -0.00001 -0.00001 2.00206 A24 2.11730 0.00000 0.00002 -0.00001 0.00001 2.11730 A25 2.10860 -0.00000 0.00001 -0.00000 0.00000 2.10861 A26 2.03184 0.00000 -0.00004 0.00005 0.00001 2.03185 A27 2.14731 -0.00000 -0.00003 0.00003 -0.00000 2.14731 A28 1.94764 0.00000 0.00001 -0.00001 -0.00000 1.94764 A29 2.07645 0.00000 0.00003 -0.00002 0.00001 2.07645 A30 2.10665 -0.00000 0.00005 -0.00006 -0.00001 2.10664 A31 2.10007 0.00000 -0.00000 0.00001 0.00001 2.10008 A32 2.08540 -0.00000 0.00001 -0.00001 -0.00000 2.08540 A33 2.09761 -0.00000 -0.00001 0.00000 -0.00000 2.09760 A34 2.10963 0.00000 -0.00001 0.00002 0.00000 2.10964 A35 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08177 -0.00000 0.00001 -0.00002 -0.00001 2.08176 A37 2.01781 0.00000 -0.00000 -0.00001 -0.00001 2.01781 A38 2.06518 -0.00000 0.00001 -0.00001 -0.00000 2.06518 A39 2.18079 0.00000 -0.00001 0.00001 0.00000 2.18079 A40 2.15297 0.00000 -0.00001 0.00002 0.00001 2.15298 A41 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 A42 2.12883 0.00000 -0.00000 0.00001 0.00001 2.12884 A43 2.08530 0.00000 0.00002 -0.00002 -0.00001 2.08530 A44 2.18384 0.00000 -0.00002 0.00003 0.00000 2.18385 A45 2.03211 -0.00000 -0.00001 0.00001 -0.00000 2.03211 A46 2.12824 -0.00000 0.00001 -0.00001 0.00000 2.12824 A47 1.93503 0.00000 -0.00001 0.00001 -0.00000 1.93503 A48 1.94960 -0.00000 0.00001 -0.00001 0.00000 1.94960 A49 1.99284 -0.00000 0.00001 -0.00001 0.00000 1.99284 A50 2.19237 0.00000 -0.00001 0.00001 0.00000 2.19237 A51 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A52 1.93217 -0.00000 -0.00001 0.00000 -0.00001 1.93217 A53 2.09976 0.00000 0.00001 0.00002 0.00003 2.09979 A54 2.25125 -0.00000 0.00000 -0.00003 -0.00002 2.25123 A55 1.99644 0.00000 0.00001 -0.00000 0.00001 1.99645 A56 2.07831 0.00000 0.00001 0.00000 0.00001 2.07832 A57 2.20842 -0.00000 -0.00002 -0.00000 -0.00002 2.20840 A58 2.11665 -0.00000 -0.00002 0.00001 -0.00001 2.11663 A59 2.08746 0.00000 0.00001 -0.00000 0.00000 2.08746 A60 2.07908 0.00000 0.00001 -0.00000 0.00001 2.07909 A61 2.10665 -0.00000 -0.00001 0.00000 -0.00001 2.10664 A62 2.10135 -0.00000 -0.00001 0.00000 -0.00001 2.10134 A63 2.07518 0.00000 0.00002 -0.00000 0.00002 2.07520 A64 2.08712 -0.00000 -0.00001 0.00000 -0.00000 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09382 0.00000 0.00001 -0.00000 0.00000 2.09382 A67 2.10000 0.00000 0.00001 -0.00000 0.00001 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09229 -0.00000 -0.00001 0.00000 -0.00001 2.09228 A70 2.08730 -0.00000 -0.00001 0.00000 -0.00000 2.08730 A71 2.09337 0.00000 0.00001 -0.00001 0.00000 2.09337 A72 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10622 -0.00000 -0.00001 0.00000 -0.00001 2.10621 A74 2.07833 0.00000 0.00001 -0.00001 0.00000 2.07834 A75 2.09863 0.00000 -0.00001 0.00001 0.00000 2.09863 A76 3.14169 -0.00000 -0.00002 0.00002 0.00001 3.14169 A77 3.14165 0.00000 -0.00001 0.00000 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-3.13698 D19 0.00021 0.00000 0.00003 -0.00006 -0.00003 0.00018 D20 -0.82732 0.00000 0.00015 -0.00005 0.00010 -0.82722 D21 -2.98066 0.00000 0.00013 -0.00003 0.00010 -2.98056 D22 1.22557 -0.00000 0.00014 -0.00004 0.00010 1.22566 D23 2.30615 0.00000 0.00012 0.00002 0.00013 2.30628 D24 0.15281 0.00000 0.00010 0.00004 0.00014 0.15295 D25 -1.92415 -0.00000 0.00010 0.00003 0.00013 -1.92401 D26 -0.00573 0.00000 -0.00003 0.00004 0.00002 -0.00571 D27 -3.13553 0.00000 -0.00005 0.00008 0.00003 -3.13550 D28 -0.00139 -0.00000 0.00001 -0.00005 -0.00004 -0.00142 D29 -3.13800 -0.00000 0.00000 0.00001 0.00002 -3.13799 D30 1.20804 0.00000 0.00002 0.00002 0.00004 1.20808 D31 -1.29149 0.00000 0.00002 0.00001 0.00003 -1.29145 D32 -2.59557 -0.00000 0.00003 -0.00001 0.00002 -2.59555 D33 -2.96610 0.00000 0.00002 0.00001 0.00003 -2.96607 D34 0.81756 0.00000 0.00002 0.00000 0.00003 0.81758 D35 -0.48653 -0.00000 0.00004 -0.00002 0.00001 -0.48652 D36 -0.86386 -0.00000 0.00003 0.00000 0.00003 -0.86383 D37 2.91980 0.00000 0.00003 -0.00000 0.00003 2.91983 D38 1.61571 -0.00000 0.00004 -0.00003 0.00001 1.61573 D39 -0.03976 0.00000 -0.00005 0.00004 -0.00001 -0.03978 D40 -2.56001 -0.00000 0.00007 -0.00009 -0.00002 -2.56003 D41 2.45090 -0.00000 -0.00005 0.00004 -0.00001 2.45088 D42 -0.06935 -0.00000 0.00008 -0.00009 -0.00002 -0.06937 D43 0.07401 -0.00000 0.00006 -0.00007 -0.00001 0.07400 D44 2.66962 -0.00000 0.00002 -0.00002 -0.00001 2.66961 D45 -2.39764 0.00000 0.00005 -0.00004 0.00001 -2.39763 D46 0.19797 0.00000 0.00000 0.00001 0.00001 0.19798 D47 -2.86960 0.00000 0.00018 -0.00020 -0.00001 -2.86961 D48 0.28713 0.00000 0.00017 -0.00018 -0.00001 0.28712 D49 -0.28057 0.00000 0.00006 -0.00007 -0.00001 -0.28058 D50 2.87616 0.00000 0.00004 -0.00005 -0.00000 2.87616 D51 2.30011 -0.00000 0.00020 -0.00023 -0.00002 2.30008 D52 -0.82635 -0.00000 0.00019 -0.00021 -0.00002 -0.82637 D53 0.06122 0.00000 -0.00026 0.00028 0.00002 0.06124 D54 3.06604 0.00000 -0.00018 0.00019 0.00001 3.06605 D55 -2.48515 0.00000 -0.00013 0.00013 0.00001 -2.48514 D56 0.51967 -0.00000 -0.00005 0.00005 -0.00000 0.51967 D57 1.22838 0.00000 -0.00026 0.00028 0.00002 1.22839 D58 -2.04999 -0.00000 -0.00019 0.00020 0.00001 -2.04998 D59 -0.20677 -0.00000 -0.00005 0.00006 0.00001 -0.20676 D60 -2.55864 -0.00000 -0.00007 0.00008 0.00000 -2.55864 D61 2.32189 -0.00000 0.00009 -0.00009 -0.00000 2.32189 D62 -0.02998 -0.00000 0.00007 -0.00008 -0.00001 -0.02999 D63 3.13390 -0.00000 -0.00003 0.00003 -0.00000 3.13390 D64 -0.21010 -0.00000 -0.00004 0.00004 -0.00000 -0.21010 D65 -0.02294 -0.00000 -0.00001 0.00001 -0.00000 -0.02294 D66 2.91624 -0.00000 -0.00003 0.00002 -0.00000 2.91624 D67 -2.83403 -0.00000 -0.00001 0.00002 0.00001 -2.83401 D68 0.50739 0.00000 -0.00003 0.00006 0.00003 0.50741 D69 0.50585 -0.00000 0.00001 0.00001 0.00001 0.50587 D70 -2.43592 -0.00000 -0.00002 0.00005 0.00003 -2.43589 D71 -0.27012 0.00000 0.00000 -0.00003 -0.00002 -0.27015 D72 2.65665 -0.00000 0.00004 -0.00007 -0.00004 2.65662 D73 2.74733 -0.00000 0.00010 -0.00009 0.00001 2.74733 D74 -0.25195 0.00000 0.00002 -0.00001 0.00001 -0.25193 D75 -0.11127 0.00000 -0.00012 0.00004 -0.00008 -0.11134 D76 3.01710 -0.00000 -0.00009 0.00000 -0.00009 3.01701 D77 1.20834 -0.00000 -0.00008 -0.00001 -0.00009 1.20826 D78 -1.94648 -0.00000 -0.00006 -0.00004 -0.00010 -1.94657 D79 -2.72873 -0.00000 -0.00007 -0.00001 -0.00008 -2.72881 D80 0.39964 -0.00000 -0.00005 -0.00005 -0.00009 0.39954 D81 0.00781 0.00000 0.00001 0.00003 0.00004 0.00785 D82 -3.13919 0.00000 0.00002 -0.00003 -0.00002 -3.13921 D83 -3.13386 0.00000 0.00009 0.00006 0.00015 -3.13371 D84 0.00232 0.00000 0.00010 -0.00001 0.00009 0.00241 D85 -3.07077 0.00000 0.00073 0.00033 0.00107 -3.06970 D86 0.07218 0.00000 0.00071 0.00035 0.00106 0.07324 D87 0.07647 0.00000 0.00073 0.00040 0.00112 0.07759 D88 -3.06377 0.00000 0.00070 0.00042 0.00112 -3.06265 D89 -3.13603 0.00000 0.00002 0.00004 0.00006 -3.13597 D90 0.01045 0.00000 0.00007 0.00006 0.00013 0.01058 D91 0.00421 0.00000 0.00004 0.00002 0.00006 0.00428 D92 -3.13249 0.00000 0.00009 0.00004 0.00014 -3.13235 D93 3.13701 -0.00000 -0.00001 -0.00004 -0.00005 3.13696 D94 -0.00356 -0.00000 -0.00000 -0.00003 -0.00004 -0.00360 D95 -0.00326 -0.00000 -0.00003 -0.00002 -0.00005 -0.00331 D96 3.13936 -0.00000 -0.00002 -0.00002 -0.00004 3.13932 D97 -0.00215 0.00000 -0.00002 -0.00001 -0.00003 -0.00218 D98 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D99 3.13463 0.00000 -0.00008 -0.00003 -0.00010 3.13452 D100 -0.00463 -0.00000 -0.00005 -0.00002 -0.00007 -0.00470 D101 -0.00091 -0.00000 -0.00000 -0.00001 -0.00001 -0.00092 D102 -3.14111 -0.00000 0.00001 -0.00001 0.00000 -3.14111 D103 3.13835 0.00000 -0.00003 -0.00002 -0.00005 3.13831 D104 -0.00185 -0.00000 -0.00001 -0.00001 -0.00003 -0.00188 D105 0.00185 0.00000 0.00001 0.00001 0.00002 0.00187 D106 -3.14084 0.00000 0.00001 0.00001 0.00002 -3.14082 D107 -3.14114 0.00000 -0.00000 0.00001 0.00001 -3.14113 D108 -0.00064 0.00000 -0.00001 0.00001 0.00000 -0.00064 D109 0.00026 0.00000 0.00001 0.00000 0.00001 0.00027 D110 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.14023 -0.00000 0.00001 0.00000 0.00001 -3.14022 D112 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003530 0.000006 NO RMS Displacement 0.000611 0.000004 NO Predicted change in Energy=-6.693554D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651430 5.299351 7.298686 2 9 0 -1.112417 7.916660 3.844775 3 9 0 3.886685 9.620802 3.884050 4 8 0 3.116926 5.624345 4.904132 5 1 0 3.258182 5.387611 3.965852 6 7 0 5.253465 7.459526 0.949052 7 7 0 4.348243 6.054939 2.457124 8 7 0 4.950300 7.090187 3.081063 9 7 0 2.054854 7.542705 8.479349 10 7 0 -0.391321 9.415092 15.445686 11 6 0 4.553278 6.322355 1.180000 12 6 0 5.481537 7.916803 2.168597 13 6 0 4.939762 7.174896 4.533511 14 6 0 3.540601 6.927151 5.063335 15 6 0 2.419185 8.004664 4.927886 16 6 0 1.063666 7.507143 4.596718 17 6 0 0.116322 8.356822 4.156259 18 6 0 0.343516 9.788340 4.256863 19 6 0 1.630768 10.178465 4.202609 20 6 0 2.656997 9.343746 4.365440 21 6 0 3.076458 7.577758 6.296755 22 6 0 2.298100 6.917337 7.365409 23 6 0 1.013030 5.521177 8.873840 24 6 0 1.325355 6.764626 9.351709 25 6 0 0.953926 7.318501 10.667621 26 6 0 0.287274 6.539464 11.622982 27 6 0 -0.061870 7.073791 12.852834 28 6 0 0.257764 8.405677 13.143752 29 6 0 0.926368 9.193743 12.200798 30 6 0 1.269870 8.648667 10.972684 31 6 0 -0.101824 8.964756 14.418824 32 1 0 4.184707 5.675243 0.397333 33 1 0 6.009392 8.820628 2.436314 34 1 0 0.835498 6.456248 4.724941 35 1 0 -0.488640 10.423710 4.554959 36 1 0 3.703239 8.372390 6.689211 37 1 0 0.451157 4.731396 9.350493 38 1 0 0.040233 5.504831 11.411875 39 1 0 -0.577336 6.467425 13.588918 40 1 0 1.171472 10.224100 12.432821 41 1 0 1.787114 9.249621 10.234453 42 1 0 5.325879 8.150009 4.819310 43 1 0 5.585855 6.393300 4.942175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139908 0.000000 3 F 5.943992 5.281729 0.000000 4 O 2.826161 4.925879 4.195803 0.000000 5 H 3.700976 5.051028 4.280375 0.977940 0.000000 6 N 7.613072 7.008468 3.892739 4.855445 4.168341 7 N 5.593248 5.933834 3.868402 2.772977 1.977326 8 N 5.646059 6.166267 2.860083 2.972126 2.558296 9 N 2.566974 5.625898 5.365712 4.194076 5.144325 10 N 9.353383 11.719489 12.329439 11.738906 12.701419 11 C 6.848764 6.460876 4.316941 4.052096 3.211229 12 C 6.916544 6.803661 2.896540 4.281343 3.817099 13 C 4.687962 6.136240 2.741027 2.421631 2.518796 14 C 3.348954 4.910661 2.960784 1.379184 1.911652 15 C 3.678159 3.695008 2.419722 2.480589 2.911768 16 C 3.538423 2.338473 3.597900 2.802733 3.115496 17 C 4.645378 1.341851 3.985898 4.126666 4.327096 18 C 5.578023 2.406812 3.566666 5.044761 5.286434 19 C 5.778570 3.573356 2.345555 4.841571 5.065255 20 C 5.096295 4.064006 1.349307 3.786247 4.021454 21 C 2.868050 4.865566 3.263685 2.399345 3.203572 22 C 1.743707 5.002513 4.685316 2.898307 3.849520 23 C 1.714023 5.962161 7.068438 4.493952 5.398787 24 C 2.543277 6.131577 6.679330 4.928580 5.885528 25 C 3.989136 7.153936 7.740704 6.384867 7.345178 26 C 4.700887 8.022238 9.074220 7.347606 8.293654 27 C 6.077220 9.108195 10.125090 8.682597 9.635580 28 C 6.764346 9.412094 10.019365 9.154341 10.116575 29 C 6.302595 8.695442 8.838221 8.413113 9.366874 30 C 4.986158 7.551041 7.618497 7.027479 7.980199 31 C 8.197894 10.673815 11.283620 10.585276 11.547737 32 H 7.361213 6.705843 5.273846 4.631845 3.698042 33 H 7.418482 7.315810 2.691115 4.967163 4.657708 34 H 2.937400 2.588796 4.475627 2.434972 2.754560 35 H 6.194109 2.679321 4.498695 6.012981 6.304603 36 H 3.744990 5.611510 3.075893 3.328967 4.064931 37 H 2.444001 6.550084 8.098836 5.260589 6.107730 38 H 4.422274 8.025368 9.402370 7.199378 8.112472 39 H 6.774867 9.865846 11.138031 9.475434 10.415402 40 H 7.130418 9.181230 8.989874 9.034583 9.971738 41 H 4.923593 7.142273 6.698775 6.582047 7.508297 42 H 5.270212 6.515813 2.260359 3.356433 3.554519 43 H 4.714825 6.956419 3.797838 2.586184 2.717108 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181895 6.613642 6.142464 0.000000 10 N 15.679293 14.228732 13.668284 7.617050 0.000000 11 C 1.355270 1.320832 2.088356 7.811009 15.411809 12 C 1.322275 2.198668 1.340933 7.190806 14.595082 13 C 3.609401 2.432197 1.454954 4.901797 12.349675 14 C 4.488279 2.864502 2.437875 3.775646 11.377305 15 C 4.915429 3.691525 3.263981 3.599865 10.977812 16 C 5.555372 4.180336 4.192492 4.007311 11.111136 17 C 6.122218 5.108315 5.111532 4.807266 11.350277 18 C 6.361807 5.763261 5.466717 5.079463 11.219138 19 C 5.576934 5.237829 4.670612 5.041586 11.448946 20 C 4.686538 4.161518 3.462281 4.531067 11.492136 21 C 5.775056 4.321942 3.753623 2.410107 9.955110 22 C 7.085040 5.388699 5.041792 1.300429 8.874832 23 C 9.194605 7.251399 7.177754 2.308159 7.766848 24 C 9.301483 7.561534 7.250325 1.377893 6.863563 25 C 10.628100 8.973864 8.577820 2.459847 5.388440 26 C 11.808571 10.036891 9.747383 3.743429 4.831438 27 C 13.042301 11.338339 10.982242 4.881370 3.509004 28 C 13.212227 11.681695 11.180703 5.072565 2.595983 29 C 12.179206 10.793539 10.187568 4.224759 3.509216 30 C 10.851557 9.419053 8.846022 2.838323 4.832671 31 C 14.573250 13.090164 12.553199 6.476949 1.158039 32 H 2.151814 2.100870 3.128995 8.564034 16.167233 33 H 2.153131 3.226281 2.128803 7.334148 14.510901 34 H 5.897655 4.200407 4.476138 4.094240 11.189022 35 H 7.400049 6.847081 6.547276 5.492758 10.937765 36 H 6.015476 4.867974 4.027151 2.571019 9.722576 37 H 10.054306 8.028547 8.069197 3.351745 7.732927 38 H 11.851974 9.952343 9.799211 4.100163 5.634537 39 H 13.955240 12.179832 11.889391 5.847423 3.488686 40 H 12.497300 11.268909 10.562023 4.858003 3.489150 41 H 10.071678 8.789324 8.114178 2.462851 5.650655 42 H 3.932036 3.305301 2.070214 4.946140 12.132876 43 H 4.146366 2.796721 2.086461 5.128421 12.457191 11 12 13 14 15 11 C 0.000000 12 C 2.093144 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058519 3.623003 1.516490 0.000000 15 C 4.629380 4.123032 2.682789 1.561075 0.000000 16 C 5.025443 5.057784 3.890823 2.586374 1.481428 17 C 5.716970 5.738462 4.980446 3.820005 2.454099 18 C 6.261168 5.853440 5.294535 4.365565 2.817831 19 C 5.704981 4.907213 4.481112 3.867732 2.423435 20 C 4.782437 3.852312 3.153280 2.666035 1.471748 21 C 5.471582 4.789681 2.596773 1.469709 1.577358 22 C 6.610530 6.175764 3.881283 2.615999 2.671789 23 C 8.507080 8.406359 6.082143 4.783861 4.869860 24 C 8.797267 8.378452 6.037159 4.829480 4.722750 25 C 10.196204 9.648349 7.316749 6.184825 5.963418 26 C 11.282809 10.874871 8.503529 7.332353 7.177476 27 C 12.574550 12.066191 9.707609 8.583449 8.356253 28 C 12.881112 12.164737 9.877863 8.846254 8.504882 29 C 11.952293 11.091672 8.886527 7.931899 7.519153 30 C 10.587217 9.787018 7.556657 6.560507 6.186699 31 C 14.280011 13.503340 11.240134 10.244232 9.866873 32 H 1.080355 3.137473 4.463971 4.873779 5.391585 33 H 3.152770 1.080371 2.872417 4.072029 4.445595 34 H 5.138718 5.500345 4.171101 2.766558 2.224149 35 H 7.323414 6.900893 6.326358 5.359026 3.800830 36 H 5.939412 4.879125 2.758628 2.181431 2.210494 37 H 9.279843 9.329050 7.022932 5.722388 5.843532 38 H 11.212813 10.993798 8.608507 7.387796 7.345113 39 H 13.428532 13.009011 10.627289 9.479152 9.292778 40 H 12.380881 11.369018 9.268050 8.413797 7.925070 41 H 9.909776 8.971243 6.836988 5.933721 5.487175 42 H 4.145094 2.665501 1.087021 2.177647 2.912351 43 H 3.901949 3.166177 1.093313 2.117248 3.553097 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416190 1.452921 0.000000 19 C 2.759146 2.369404 1.346165 0.000000 20 C 2.442397 2.733643 2.358314 1.332822 0.000000 21 C 2.635611 3.735113 4.064087 3.638563 2.650403 22 C 3.088260 4.138951 4.661128 4.591687 3.875059 23 C 4.715973 5.576786 6.322453 6.625129 6.135172 24 C 4.819725 5.566826 6.005357 6.185532 5.769576 25 C 6.074824 6.646618 6.897139 7.101682 6.835170 26 C 7.134954 7.686610 8.050967 8.373126 8.133357 27 C 8.343745 8.792517 9.023516 9.345075 9.196782 28 C 8.631838 8.988739 8.994216 9.218024 9.148501 29 C 7.790089 8.128420 7.987450 8.089307 8.025610 30 C 6.480628 6.919502 6.874536 6.950140 6.786968 31 C 9.997838 10.282871 10.205003 10.432930 10.431935 32 H 5.543609 6.154035 6.824096 6.425087 5.615842 33 H 5.554529 6.156427 6.029346 4.912826 3.903041 34 H 1.082997 2.110165 3.400585 3.841898 3.432891 35 H 3.304204 2.190198 1.088596 2.162450 3.331257 36 H 3.477718 4.391135 4.382804 3.706782 2.727282 37 H 5.538801 6.343178 7.178394 7.587012 7.140746 38 H 7.176561 7.796385 8.344737 8.737630 8.440200 39 H 9.199650 9.645001 9.948050 10.332006 10.188556 40 H 8.294455 8.549945 8.229319 8.243145 8.250118 41 H 5.945054 6.366560 6.172988 6.104944 5.933875 42 H 4.316166 5.255653 5.274886 4.260140 2.958705 43 H 4.670138 5.864203 6.283158 5.524232 4.197138 21 22 23 24 25 21 C 0.000000 22 C 1.477842 0.000000 23 C 3.889554 2.424053 0.000000 24 C 3.613902 2.216967 1.368236 0.000000 25 C 4.865884 3.587804 2.539983 1.475250 0.000000 26 C 6.101335 4.723678 3.020167 2.507387 1.401441 27 C 7.285963 5.975431 4.404363 3.778605 2.422165 28 C 7.450628 6.306138 5.207967 4.267598 2.792458 29 C 6.487836 5.517668 4.956198 3.765250 2.422379 30 C 5.125907 4.131246 3.775223 2.486011 1.400795 31 C 8.831379 7.726722 6.621781 5.705530 4.230401 32 H 6.296901 7.325037 9.051765 9.462743 10.891146 33 H 5.004981 6.456948 8.791573 8.601746 9.775916 34 H 2.958088 3.053503 4.256670 4.662836 6.006076 35 H 4.882952 5.287646 6.703923 6.299864 7.006279 36 H 1.085503 2.132800 4.487676 3.915115 4.949459 37 H 4.931460 3.482829 1.080117 2.213199 2.946306 38 H 6.299218 4.844278 2.718128 2.735490 2.162903 39 H 8.231567 6.870416 5.065235 4.654299 3.406328 40 H 6.948626 6.154887 5.899910 4.635180 3.406723 41 H 4.467997 3.732568 4.043731 2.677248 2.147338 42 H 2.751401 4.143615 6.476931 6.202106 7.349022 43 H 3.087864 4.117768 6.093384 6.142779 7.422365 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.407564 1.400257 0.000000 29 C 2.790611 2.428160 1.399015 0.000000 30 C 2.416013 2.790830 2.407684 1.386854 0.000000 31 C 3.721582 2.455538 1.437943 2.455455 3.722545 32 H 11.914364 13.233627 13.614234 12.740424 11.365544 33 H 11.060796 12.182592 12.161523 11.014603 9.765360 34 H 6.920292 8.200566 8.660857 7.961819 6.635486 35 H 8.102244 8.958729 8.854205 7.872351 6.886968 36 H 6.274593 7.338436 7.316659 6.226011 4.934141 37 H 2.908638 4.244574 5.284559 5.316259 4.318196 38 H 1.084464 2.132704 3.385502 3.875010 3.404203 39 H 2.148871 1.084069 2.156939 3.408931 3.874876 40 H 3.874814 3.409104 2.155678 1.084226 2.150272 41 H 3.394478 3.874132 3.393402 2.147211 1.083361 42 H 8.618082 9.732605 9.749231 8.656295 7.386737 43 H 8.528160 9.743634 9.985194 9.068677 7.751223 31 32 33 34 35 31 C 0.000000 32 H 15.026559 0.000000 33 H 13.451702 4.168977 0.000000 34 H 10.056966 5.527691 6.131662 0.000000 35 H 9.978678 7.853278 7.020182 4.186047 0.000000 36 H 8.635758 6.862518 4.858641 3.969118 5.131744 37 H 6.626848 9.746246 9.768401 4.951622 7.502187 38 H 4.586175 11.769701 11.277680 6.800936 8.455316 39 H 2.674232 14.047154 13.164464 8.975874 9.862681 40 H 2.674218 13.214563 11.193988 8.586094 8.053355 41 H 4.599804 10.737484 8.878211 6.250058 6.230104 42 H 11.057778 5.194288 2.568188 4.800131 6.248859 43 H 11.347642 4.809824 3.514348 4.755738 7.300249 36 37 38 39 40 36 H 0.000000 37 H 5.560152 0.000000 38 H 6.629031 2.239723 0.000000 39 H 8.340154 4.694235 2.459165 0.000000 40 H 6.544290 6.339511 4.959187 4.302034 0.000000 41 H 4.124294 4.793801 4.296669 4.958192 2.482226 42 H 2.485749 7.482075 8.854204 10.704441 8.917763 43 H 3.242403 6.968523 8.567399 10.618691 9.501136 41 42 43 41 H 0.000000 42 H 6.561690 0.000000 43 H 7.113172 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278219 0.0637796 0.0619153 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4495962346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000795 0.000580 -0.000389 Rot= 1.000000 -0.000012 0.000005 0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2169 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3311 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000319 0.000000730 -0.000000838 2 9 -0.000000414 0.000001174 -0.000000187 3 9 0.000000271 0.000001588 0.000000707 4 8 -0.000000228 0.000002693 -0.000000752 5 1 0.000000562 0.000000682 -0.000001436 6 7 -0.000000123 0.000001650 0.000000724 7 7 0.000000717 0.000002362 -0.000001147 8 7 0.000001568 0.000001528 0.000001142 9 7 -0.000000455 -0.000000692 0.000000123 10 7 -0.000000562 -0.000004148 -0.000000027 11 6 0.000000077 0.000001992 -0.000001432 12 6 -0.000000246 0.000002530 0.000000898 13 6 -0.000000613 0.000001578 -0.000000384 14 6 0.000000696 -0.000001054 0.000000118 15 6 -0.000000458 0.000001505 -0.000000227 16 6 -0.000000029 0.000000623 -0.000000282 17 6 0.000001490 0.000001429 0.000000847 18 6 0.000000542 0.000000679 0.000000422 19 6 0.000000173 0.000002287 0.000001888 20 6 0.000000068 -0.000000049 0.000000754 21 6 0.000000247 0.000000666 0.000000195 22 6 0.000000288 -0.000000971 -0.000000374 23 6 -0.000000055 -0.000001112 -0.000001361 24 6 0.000000223 -0.000000505 -0.000000616 25 6 -0.000000614 -0.000001447 0.000000268 26 6 0.000000012 -0.000001606 -0.000000794 27 6 -0.000000155 -0.000001503 -0.000000277 28 6 -0.000000550 -0.000003457 -0.000000137 29 6 -0.000000815 -0.000002544 0.000001133 30 6 -0.000000697 -0.000002692 -0.000000192 31 6 -0.000000731 -0.000002069 0.000001242 32 1 0.000000485 0.000002582 -0.000000873 33 1 0.000000659 0.000001824 0.000000846 34 1 0.000000064 0.000000768 -0.000000699 35 1 0.000000070 0.000001154 0.000000559 36 1 -0.000000043 0.000000205 0.000000725 37 1 -0.000000424 -0.000000751 -0.000000613 38 1 -0.000000300 -0.000002390 -0.000001425 39 1 -0.000000566 -0.000002769 -0.000000690 40 1 -0.000000361 -0.000002324 0.000001119 41 1 -0.000000020 -0.000001381 0.000000419 42 1 0.000000197 0.000000780 0.000000681 43 1 0.000000370 0.000000452 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004148 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001167 RMS 0.000000311 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 38 39 40 36 41 42 43 44 45 46 47 DE= -1.16D-09 DEPred=-6.69D-10 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.26D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00194 0.00282 0.00401 0.00830 Eigenvalues --- 0.01184 0.01509 0.01558 0.01645 0.01753 Eigenvalues --- 0.01804 0.01852 0.01978 0.02018 0.02064 Eigenvalues --- 0.02100 0.02133 0.02146 0.02163 0.02183 Eigenvalues --- 0.02201 0.02206 0.02219 0.02276 0.02356 Eigenvalues --- 0.02437 0.02517 0.02547 0.02603 0.02779 Eigenvalues --- 0.03137 0.03569 0.04366 0.05140 0.05664 Eigenvalues --- 0.05832 0.06007 0.06605 0.06709 0.07201 Eigenvalues --- 0.08115 0.08393 0.09170 0.10410 0.12689 Eigenvalues --- 0.13263 0.14351 0.15674 0.15820 0.15950 Eigenvalues --- 0.15992 0.16003 0.16027 0.16078 0.16270 Eigenvalues --- 0.16872 0.16962 0.17733 0.19776 0.21174 Eigenvalues --- 0.22004 0.22369 0.22793 0.22963 0.23583 Eigenvalues --- 0.23882 0.23999 0.24614 0.24855 0.25120 Eigenvalues --- 0.25560 0.25986 0.27825 0.28343 0.29455 Eigenvalues --- 0.30121 0.30687 0.30850 0.31915 0.32554 Eigenvalues --- 0.33245 0.33823 0.34395 0.34977 0.35003 Eigenvalues --- 0.35074 0.35302 0.35310 0.35433 0.35449 Eigenvalues --- 0.35519 0.35590 0.35693 0.35922 0.36011 Eigenvalues --- 0.36878 0.37861 0.39925 0.40978 0.42490 Eigenvalues --- 0.43081 0.44008 0.45807 0.45819 0.46746 Eigenvalues --- 0.46977 0.47872 0.48476 0.49421 0.50339 Eigenvalues --- 0.51157 0.52071 0.52185 0.52782 0.53802 Eigenvalues --- 0.55661 0.56186 0.56943 0.58821 0.62049 Eigenvalues --- 0.64969 0.68885 1.29857 Eigenvalue 1 is 2.63D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50176 0.49993 0.47856 0.47674 0.06317 D92 D90 D4 D99 D84 1 0.06119 0.05938 -0.05257 -0.04707 0.04091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 RFO step: Lambda=-8.37079252D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of 0.56015. Iteration 1 RMS(Cart)= 0.00080095 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 -0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60628 -0.00000 0.00001 -0.00000 0.00000 2.60628 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74947 -0.00000 0.00000 0.00000 0.00000 2.74947 R13 2.45745 0.00000 0.00000 0.00000 0.00001 2.45746 R14 2.60384 -0.00000 -0.00000 -0.00000 -0.00000 2.60384 R15 2.18838 -0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95000 0.00000 -0.00001 0.00000 -0.00001 2.95000 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 0.00000 0.00000 2.79950 R24 2.78120 -0.00000 0.00000 -0.00000 -0.00000 2.78120 R25 2.98078 0.00000 0.00000 0.00000 0.00001 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 0.00000 2.74563 R29 2.54388 -0.00000 -0.00000 0.00000 -0.00000 2.54388 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51867 0.00000 -0.00000 0.00000 0.00000 2.51867 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58559 -0.00000 -0.00000 -0.00000 -0.00000 2.58559 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78782 -0.00000 -0.00000 -0.00000 -0.00001 2.78781 R37 2.64834 -0.00000 -0.00000 -0.00000 -0.00000 2.64834 R38 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R39 2.61844 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R41 2.64610 -0.00000 0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 -0.00000 2.71732 R45 2.62077 0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00001 -0.00000 -0.00001 1.87029 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 0.00000 0.00000 0.00000 0.00001 2.09747 A7 2.27349 0.00000 -0.00000 -0.00000 -0.00001 2.27349 A8 1.94959 -0.00000 -0.00000 -0.00000 -0.00001 1.94958 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92404 -0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90418 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 -0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00570 -0.00000 0.00000 -0.00001 -0.00000 2.00570 A23 2.00206 0.00000 -0.00000 0.00000 -0.00000 2.00206 A24 2.11730 0.00000 0.00000 0.00000 0.00000 2.11731 A25 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A26 2.03185 -0.00000 0.00000 -0.00000 0.00000 2.03186 A27 2.14731 0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07645 0.00000 0.00000 0.00000 0.00001 2.07646 A30 2.10664 -0.00000 -0.00001 -0.00000 -0.00001 2.10663 A31 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08540 0.00000 -0.00000 0.00000 0.00000 2.08541 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10964 -0.00000 0.00000 -0.00000 0.00000 2.10964 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08176 0.00000 -0.00000 0.00001 0.00000 2.08176 A37 2.01781 0.00000 -0.00000 -0.00000 -0.00000 2.01780 A38 2.06518 -0.00000 -0.00000 0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 0.00000 0.00000 0.00000 2.18080 A40 2.15298 -0.00000 0.00001 -0.00000 0.00000 2.15298 A41 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 A42 2.12884 -0.00000 0.00000 -0.00000 0.00000 2.12884 A43 2.08530 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1.22840 D58 -2.04998 0.00000 0.00001 0.00001 0.00001 -2.04997 D59 -0.20676 -0.00000 0.00001 -0.00000 0.00000 -0.20676 D60 -2.55864 -0.00000 0.00000 -0.00001 -0.00000 -2.55864 D61 2.32189 -0.00000 -0.00000 0.00000 0.00000 2.32189 D62 -0.02999 -0.00000 -0.00001 -0.00000 -0.00001 -0.02999 D63 3.13390 -0.00000 -0.00000 -0.00001 -0.00001 3.13389 D64 -0.21010 0.00000 -0.00000 0.00000 -0.00000 -0.21011 D65 -0.02294 0.00000 -0.00000 0.00000 -0.00000 -0.02294 D66 2.91624 0.00000 -0.00000 0.00001 0.00001 2.91625 D67 -2.83401 -0.00000 0.00001 -0.00000 0.00000 -2.83401 D68 0.50741 -0.00000 0.00002 -0.00002 -0.00000 0.50741 D69 0.50587 -0.00000 0.00001 -0.00001 -0.00000 0.50586 D70 -2.43589 -0.00000 0.00002 -0.00002 -0.00001 -2.43590 D71 -0.27015 0.00000 -0.00001 0.00003 0.00001 -0.27013 D72 2.65662 0.00000 -0.00002 0.00004 0.00002 2.65663 D73 2.74733 -0.00000 0.00000 -0.00001 -0.00001 2.74732 D74 -0.25193 -0.00000 0.00001 -0.00003 -0.00002 -0.25195 D75 -0.11134 -0.00000 -0.00004 -0.00007 -0.00012 -0.11146 D76 3.01701 -0.00000 -0.00005 -0.00008 -0.00013 3.01688 D77 1.20826 -0.00000 -0.00005 -0.00007 -0.00012 1.20814 D78 -1.94657 -0.00000 -0.00006 -0.00007 -0.00013 -1.94670 D79 -2.72881 -0.00000 -0.00005 -0.00007 -0.00011 -2.72892 D80 0.39954 -0.00000 -0.00005 -0.00007 -0.00012 0.39942 D81 0.00785 -0.00000 0.00002 0.00002 0.00004 0.00789 D82 -3.13921 -0.00000 -0.00001 -0.00001 -0.00002 -3.13924 D83 -3.13371 0.00000 0.00008 0.00010 0.00019 -3.13353 D84 0.00241 0.00000 0.00005 0.00007 0.00012 0.00253 D85 -3.06970 0.00000 0.00060 0.00081 0.00141 -3.06829 D86 0.07324 0.00000 0.00059 0.00081 0.00140 0.07464 D87 0.07759 0.00000 0.00063 0.00085 0.00147 0.07906 D88 -3.06265 0.00000 0.00063 0.00084 0.00147 -3.06119 D89 -3.13597 0.00000 0.00003 0.00004 0.00008 -3.13590 D90 0.01058 0.00000 0.00007 0.00010 0.00017 0.01076 D91 0.00428 0.00000 0.00004 0.00005 0.00008 0.00436 D92 -3.13235 0.00000 0.00008 0.00010 0.00018 -3.13217 D93 3.13696 -0.00000 -0.00003 -0.00003 -0.00006 3.13690 D94 -0.00360 -0.00000 -0.00002 -0.00003 -0.00005 -0.00364 D95 -0.00331 -0.00000 -0.00003 -0.00004 -0.00007 -0.00338 D96 3.13932 -0.00000 -0.00002 -0.00003 -0.00006 3.13926 D97 -0.00218 -0.00000 -0.00002 -0.00002 -0.00004 -0.00222 D98 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14139 D99 3.13452 -0.00000 -0.00006 -0.00008 -0.00014 3.13438 D100 -0.00470 -0.00000 -0.00004 -0.00005 -0.00009 -0.00479 D101 -0.00092 -0.00000 -0.00001 -0.00001 -0.00002 -0.00094 D102 -3.14111 -0.00000 0.00000 0.00000 0.00001 -3.14110 D103 3.13831 -0.00000 -0.00003 -0.00004 -0.00006 3.13824 D104 -0.00188 -0.00000 -0.00002 -0.00002 -0.00004 -0.00192 D105 0.00187 0.00000 0.00001 0.00002 0.00003 0.00191 D106 -3.14082 0.00000 0.00001 0.00001 0.00002 -3.14079 D107 -3.14113 0.00000 0.00000 0.00000 0.00001 -3.14112 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00027 -0.00000 0.00000 0.00001 0.00001 0.00028 D110 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D111 -3.14022 -0.00000 0.00001 0.00001 0.00002 -3.14020 D112 0.00033 0.00000 0.00000 0.00000 0.00001 0.00034 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004627 0.000006 NO RMS Displacement 0.000801 0.000004 NO Predicted change in Energy=-1.264544D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650854 5.299530 7.298490 2 9 0 -1.112300 7.917332 3.844547 3 9 0 3.887055 9.620696 3.884154 4 8 0 3.116624 5.624324 4.904070 5 1 0 3.257846 5.387619 3.965777 6 7 0 5.253683 7.459311 0.949161 7 7 0 4.348059 6.054864 2.457120 8 7 0 4.950322 7.089944 3.081138 9 7 0 2.054820 7.542683 8.479358 10 7 0 -0.391268 9.414913 15.445784 11 6 0 4.553225 6.322291 1.180018 12 6 0 5.481796 7.916481 2.168738 13 6 0 4.939724 7.174600 4.533590 14 6 0 3.540496 6.927059 5.063333 15 6 0 2.419255 8.004746 4.927860 16 6 0 1.063677 7.507447 4.596598 17 6 0 0.116488 8.357291 4.156124 18 6 0 0.343895 9.788771 4.256800 19 6 0 1.631211 10.178697 4.202635 20 6 0 2.657302 9.343811 4.365475 21 6 0 3.076396 7.577698 6.296752 22 6 0 2.297897 6.917360 7.365353 23 6 0 1.012535 5.521351 8.873681 24 6 0 1.325185 6.764672 9.351664 25 6 0 0.953882 7.318489 10.667633 26 6 0 0.288579 6.538973 11.623542 27 6 0 -0.060549 7.073261 12.853417 28 6 0 0.257787 8.405572 13.143809 29 6 0 0.925102 9.194100 12.200325 30 6 0 1.268583 8.649065 10.972189 31 6 0 -0.101781 8.964613 14.418903 32 1 0 4.184547 5.675297 0.397303 33 1 0 6.009849 8.820170 2.436523 34 1 0 0.835339 6.456582 4.724758 35 1 0 -0.488183 10.424256 4.554870 36 1 0 3.703279 8.372222 6.689261 37 1 0 0.450365 4.731726 9.350243 38 1 0 0.042682 5.503978 11.412866 39 1 0 -0.574965 6.466529 13.589933 40 1 0 1.169222 10.224778 12.431957 41 1 0 1.784834 9.250369 10.233546 42 1 0 5.325982 8.149642 4.819442 43 1 0 5.585669 6.392886 4.942261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139808 0.000000 3 F 5.943969 5.281720 0.000000 4 O 2.826167 4.925878 4.195806 0.000000 5 H 3.700967 5.050972 4.280364 0.977940 0.000000 6 N 7.613082 7.008479 3.892742 4.855462 4.168363 7 N 5.593238 5.933739 3.868348 2.772970 1.977329 8 N 5.646072 6.166259 2.860083 2.972132 2.558315 9 N 2.566978 5.626054 5.365737 4.194069 5.144316 10 N 9.353344 11.719699 12.329545 11.738892 12.701404 11 C 6.848758 6.460808 4.316898 4.052104 3.211242 12 C 6.916568 6.803708 2.896584 4.281363 3.817126 13 C 4.687987 6.136238 2.741034 2.421632 2.518814 14 C 3.348959 4.910661 2.960785 1.379185 1.911648 15 C 3.678114 3.695008 2.419722 2.480584 2.911733 16 C 3.538346 2.338474 3.597898 2.802728 3.115443 17 C 4.645283 1.341851 3.985892 4.126663 4.327045 18 C 5.577930 2.406811 3.566665 5.044760 5.286393 19 C 5.778492 3.573352 2.345555 4.841567 5.065222 20 C 5.096246 4.064002 1.349307 3.786244 4.021426 21 C 2.868048 4.865576 3.263685 2.399344 3.203563 22 C 1.743706 5.002546 4.685317 2.898304 3.849509 23 C 1.714025 5.962200 7.068442 4.493952 5.398779 24 C 2.543271 6.131745 6.679350 4.928564 5.885510 25 C 3.989122 7.154176 7.740753 6.384849 7.345160 26 C 4.700860 8.023409 9.074369 7.347497 8.293583 27 C 6.077190 9.109247 10.125250 8.682509 9.635521 28 C 6.764311 9.412322 10.019448 9.154321 10.116554 29 C 6.302569 8.694836 8.838204 8.413168 9.366897 30 C 4.986139 7.550319 7.618445 7.027544 7.980225 31 C 8.197857 10.674032 11.283714 10.585259 11.547719 32 H 7.361194 6.705728 5.273785 4.631847 3.698046 33 H 7.418522 7.315918 2.691232 4.967189 4.657741 34 H 2.937334 2.588795 4.475624 2.434968 2.754501 35 H 6.194009 2.679319 4.498697 6.012979 6.304560 36 H 3.745003 5.611517 3.075888 3.328966 4.064927 37 H 2.444027 6.550015 8.098827 5.260620 6.107751 38 H 4.422229 8.027311 9.402557 7.199169 8.112333 39 H 6.774837 9.867427 11.138247 9.475302 10.415318 40 H 7.130395 9.180047 8.989798 9.034691 9.971793 41 H 4.923580 7.140706 6.698601 6.582186 7.508364 42 H 5.270236 6.515816 2.260371 3.356435 3.554533 43 H 4.714871 6.956414 3.797846 2.586180 2.717138 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181904 6.613615 6.142450 0.000000 10 N 15.679347 14.228722 13.668303 7.617065 0.000000 11 C 1.355268 1.320833 2.088357 7.811002 15.411826 12 C 1.322274 2.198669 1.340933 7.190815 14.595140 13 C 3.609399 2.432201 1.454955 4.901759 12.349674 14 C 4.488287 2.864477 2.437876 3.775640 11.377322 15 C 4.915438 3.691460 3.263977 3.599925 10.977902 16 C 5.555382 4.180255 4.192486 4.007422 11.111261 17 C 6.122234 5.108227 5.111528 4.807398 11.350454 18 C 6.361830 5.763180 5.466719 5.079584 11.219340 19 C 5.576958 5.237756 4.670615 5.041664 11.449112 20 C 4.686548 4.161448 3.462279 4.531124 11.492261 21 C 5.775061 4.321913 3.753622 2.410106 9.955141 22 C 7.085048 5.388675 5.041789 1.300432 8.874838 23 C 9.194620 7.251387 7.177757 2.308165 7.766790 24 C 9.301488 7.561503 7.250304 1.377891 6.863547 25 C 10.628115 8.973835 8.577801 2.459852 5.388427 26 C 11.808543 10.036784 9.747208 3.743384 4.831434 27 C 13.042293 11.338252 10.982101 4.881345 3.508999 28 C 13.212261 11.681673 11.180703 5.072574 2.595983 29 C 12.179277 10.793585 10.187710 4.224812 3.509215 30 C 10.851619 9.419100 8.846171 2.838389 4.832668 31 C 14.573294 13.090148 12.553209 6.476960 1.158039 32 H 2.151814 2.100869 3.128995 8.564023 16.167238 33 H 2.153131 3.226281 2.128804 7.334172 14.510991 34 H 5.897658 4.200329 4.476128 4.094359 11.189132 35 H 7.400072 6.846998 6.547279 5.492898 10.938014 36 H 6.015473 4.867948 4.027146 2.570992 9.722613 37 H 10.054341 8.028566 8.069231 3.351744 7.732800 38 H 11.851877 9.952143 9.798873 4.100059 5.634550 39 H 13.955210 12.179703 11.889164 5.847380 3.488681 40 H 12.497409 11.269009 10.562278 4.858082 3.489149 41 H 10.071773 8.789436 8.114474 2.462978 5.650656 42 H 3.932030 3.305298 2.070213 4.946098 12.132889 43 H 4.146363 2.796759 2.086464 5.128351 12.457143 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481703 2.537076 0.000000 14 C 4.058510 3.623021 1.516490 0.000000 15 C 4.629341 4.123070 2.682789 1.561071 0.000000 16 C 5.025391 5.057825 3.890822 2.586373 1.481429 17 C 5.716910 5.738514 4.980446 3.820003 2.454099 18 C 6.261112 5.853503 5.294539 4.365564 2.817834 19 C 5.704932 4.907277 4.481115 3.867728 2.423433 20 C 4.782388 3.852361 3.153282 2.666031 1.471747 21 C 5.471567 4.789700 2.596772 1.469709 1.577362 22 C 6.610520 6.175780 3.881276 2.615997 2.671799 23 C 8.507081 8.406378 6.082140 4.783864 4.869868 24 C 8.797257 8.378455 6.037116 4.829467 4.722797 25 C 10.196201 9.648358 7.316702 6.184817 5.963494 26 C 11.282789 10.874757 8.503210 7.332251 7.177773 27 C 12.574542 12.066108 9.707344 8.583374 8.356527 28 C 12.881116 12.164772 9.877839 8.846258 8.504965 29 C 11.952310 11.091822 8.886754 7.931987 7.519029 30 C 10.587226 9.787164 7.556909 6.560600 6.186526 31 C 14.280022 13.503387 11.240122 10.244242 9.866959 32 H 1.080355 3.137474 4.463974 4.873761 5.391524 33 H 3.152770 1.080371 2.872413 4.072064 4.445677 34 H 5.138666 5.500374 4.171100 2.766561 2.224152 35 H 7.323356 6.900957 6.326365 5.359027 3.800835 36 H 5.939393 4.879135 2.758626 2.181430 2.210496 37 H 9.279867 9.329093 7.022971 5.722412 5.843514 38 H 11.212752 10.993546 8.607929 7.387587 7.345560 39 H 13.428519 13.008859 10.626877 9.479030 9.293168 40 H 12.380913 11.369265 9.268467 8.413947 7.924809 41 H 9.909793 8.971506 6.837518 5.933904 5.486745 42 H 4.145090 2.665497 1.087021 2.177648 2.912355 43 H 3.901973 3.166159 1.093313 2.117246 3.553094 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452922 0.000000 19 C 2.759144 2.369402 1.346164 0.000000 20 C 2.442395 2.733640 2.358316 1.332823 0.000000 21 C 2.635621 3.735118 4.064087 3.638554 2.650400 22 C 3.088285 4.138973 4.661140 4.591685 3.875061 23 C 4.715997 5.576809 6.322463 6.625126 6.135175 24 C 4.819829 5.566958 6.005476 6.185605 5.769625 25 C 6.074967 6.646811 6.897330 7.101814 6.835259 26 C 7.135590 7.687537 8.051902 8.373774 8.133726 27 C 8.344307 8.793349 9.024378 9.345684 9.197134 28 C 8.631970 8.988926 8.994420 9.218181 9.148613 29 C 7.789779 8.127932 7.986928 8.088947 8.025447 30 C 6.480234 6.918901 6.873894 6.949685 6.786743 31 C 9.997965 10.283051 10.205205 10.433091 10.432054 32 H 5.543526 6.153936 6.824001 6.425005 5.615768 33 H 5.554618 6.156540 6.029480 4.912964 3.903156 34 H 1.082996 2.110163 3.400586 3.841896 3.432889 35 H 3.304207 2.190199 1.088596 2.162452 3.331263 36 H 3.477725 4.391136 4.382800 3.706767 2.727276 37 H 5.538765 6.343112 7.178315 7.586946 7.140715 38 H 7.177592 7.797894 8.346224 8.738641 8.440751 39 H 9.200474 9.646235 9.949320 10.332897 10.189059 40 H 8.293846 8.548987 8.228272 8.242408 8.249764 41 H 5.944159 6.365220 6.171521 6.103874 5.933312 42 H 4.316170 5.255658 5.274894 4.260147 2.958712 43 H 4.670133 5.864200 6.283159 5.524233 4.197138 21 22 23 24 25 21 C 0.000000 22 C 1.477841 0.000000 23 C 3.889556 2.424056 0.000000 24 C 3.613895 2.216961 1.368234 0.000000 25 C 4.865886 3.587804 2.539962 1.475247 0.000000 26 C 6.101275 4.723633 3.020166 2.507373 1.401440 27 C 7.285927 5.975401 4.404342 3.778592 2.422160 28 C 7.450646 6.306139 5.207915 4.267582 2.792445 29 C 6.487911 5.517705 4.956136 3.765243 2.422373 30 C 5.125985 4.131290 3.775167 2.486009 1.400794 31 C 8.831403 7.726725 6.621726 5.705514 4.230388 32 H 6.296875 7.325017 9.051759 9.462730 10.891141 33 H 5.005023 6.456983 8.791607 8.601762 9.775941 34 H 2.958108 3.053544 4.256714 4.662953 6.006222 35 H 4.882956 5.287662 6.703935 6.300007 7.006512 36 H 1.085502 2.132797 4.487678 3.915090 4.949442 37 H 4.931471 3.482838 1.080118 2.213184 2.946249 38 H 6.299076 4.844173 2.718157 2.735456 2.162894 39 H 8.231501 6.870370 5.065230 4.654287 3.406324 40 H 6.948747 6.154950 5.899839 4.635177 3.406718 41 H 4.468143 3.732653 4.043668 2.677252 2.147341 42 H 2.751400 4.143607 6.476927 6.202060 7.348973 43 H 3.087860 4.117753 6.093372 6.142701 7.422269 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.407562 1.400257 0.000000 29 C 2.790616 2.428167 1.399017 0.000000 30 C 2.416021 2.790837 2.407682 1.386853 0.000000 31 C 3.721580 2.455537 1.437943 2.455452 3.722541 32 H 11.914400 13.233666 13.614230 12.740380 11.365489 33 H 11.060655 12.182491 12.161582 11.014822 9.765575 34 H 6.920907 8.201098 8.660979 7.961543 6.635139 35 H 8.103388 8.959794 8.854458 7.871698 6.886182 36 H 6.274400 7.338291 7.316674 6.226200 4.934354 37 H 2.908642 4.244531 5.284446 5.316118 4.318070 38 H 1.084465 2.132720 3.385511 3.875017 3.404204 39 H 2.148872 1.084068 2.156940 3.408937 3.874883 40 H 3.874820 3.409109 2.155681 1.084226 2.150272 41 H 3.394486 3.874140 3.393404 2.147213 1.083362 42 H 8.617741 9.732321 9.749215 8.656562 7.387029 43 H 8.527603 9.743155 9.985120 9.069023 7.751619 31 32 33 34 35 31 C 0.000000 32 H 15.026559 0.000000 33 H 13.451777 4.168978 0.000000 34 H 10.057081 5.527609 6.131731 0.000000 35 H 9.978928 7.853176 7.020321 4.186050 0.000000 36 H 8.635784 6.862490 4.858673 3.969135 5.131746 37 H 6.626727 9.746260 9.768457 4.951610 7.502091 38 H 4.586189 11.769750 11.277364 6.801952 8.457131 39 H 2.674233 14.047223 13.164268 8.976657 9.864253 40 H 2.674214 13.214494 11.194342 8.585552 8.052035 41 H 4.599803 10.737385 8.878591 6.249283 6.228320 42 H 11.057778 5.194283 2.568187 4.800135 6.248870 43 H 11.347582 4.809856 3.514307 4.755733 7.300253 36 37 38 39 40 36 H 0.000000 37 H 5.560169 0.000000 38 H 6.628668 2.239864 0.000000 39 H 8.339922 4.694231 2.459189 0.000000 40 H 6.544613 6.339348 4.959193 4.302039 0.000000 41 H 4.124745 4.793658 4.296666 4.958200 2.482229 42 H 2.485746 7.482109 8.853589 10.703997 8.918252 43 H 3.242403 6.968580 8.566423 10.617960 9.501786 41 42 43 41 H 0.000000 42 H 6.562305 0.000000 43 H 7.114018 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278224 0.0637798 0.0619142 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4485610279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.001103 0.000803 -0.000538 Rot= 1.000000 -0.000016 0.000006 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1848 1230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2129 1794. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001395 -0.000000132 -0.000000224 2 9 -0.000000465 0.000000907 0.000000071 3 9 0.000000126 0.000001304 0.000000747 4 8 -0.000000309 0.000003302 -0.000000771 5 1 0.000000932 0.000000375 -0.000001330 6 7 0.000000701 0.000002298 -0.000000528 7 7 0.000001210 0.000002384 -0.000001414 8 7 0.000001387 0.000002252 0.000000480 9 7 -0.000000670 -0.000001630 -0.000000711 10 7 -0.000000353 -0.000003962 -0.000000406 11 6 -0.000000606 0.000001637 0.000000244 12 6 -0.000000699 0.000001538 0.000001605 13 6 -0.000001367 0.000001399 -0.000000560 14 6 0.000001401 -0.000001728 -0.000000719 15 6 -0.000000384 0.000001268 0.000000515 16 6 -0.000000463 0.000001129 -0.000000357 17 6 0.000001511 0.000001561 0.000000494 18 6 0.000000460 -0.000000049 0.000000182 19 6 0.000000473 0.000002923 0.000001282 20 6 0.000000147 0.000000664 0.000001461 21 6 -0.000000536 0.000000604 -0.000000028 22 6 0.000000602 0.000000014 0.000000871 23 6 0.000000916 -0.000000463 -0.000003010 24 6 0.000000037 -0.000000439 0.000000367 25 6 -0.000000169 -0.000000937 -0.000000224 26 6 0.000000599 -0.000000870 -0.000001419 27 6 -0.000000123 -0.000000983 -0.000000148 28 6 -0.000000275 -0.000003162 -0.000000662 29 6 -0.000001213 -0.000002809 0.000002045 30 6 -0.000001046 -0.000003823 -0.000000574 31 6 -0.000001241 -0.000002457 0.000002324 32 1 0.000000566 0.000002704 -0.000001138 33 1 0.000000526 0.000002044 0.000000878 34 1 0.000000069 0.000000599 -0.000000773 35 1 0.000000329 0.000001254 0.000000932 36 1 0.000000146 0.000000309 0.000000817 37 1 -0.000000076 -0.000000965 -0.000001147 38 1 -0.000000659 -0.000002253 -0.000000621 39 1 -0.000000542 -0.000002788 -0.000000678 40 1 -0.000000405 -0.000002432 0.000001149 41 1 -0.000000003 -0.000001498 0.000000363 42 1 0.000000136 0.000000734 0.000000735 43 1 0.000000723 0.000000177 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003962 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001764 RMS 0.000000430 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 DE= -1.18D-09 DEPred=-1.26D-09 R= 9.36D-01 Trust test= 9.36D-01 RLast= 2.94D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00086 0.00272 0.00396 0.00810 Eigenvalues --- 0.01032 0.01472 0.01566 0.01632 0.01741 Eigenvalues --- 0.01799 0.01835 0.01987 0.02017 0.02060 Eigenvalues --- 0.02085 0.02101 0.02146 0.02159 0.02182 Eigenvalues --- 0.02205 0.02206 0.02215 0.02282 0.02349 Eigenvalues --- 0.02429 0.02517 0.02542 0.02616 0.02762 Eigenvalues --- 0.03155 0.03590 0.04229 0.05173 0.05699 Eigenvalues --- 0.05836 0.06025 0.06606 0.06702 0.07215 Eigenvalues --- 0.08083 0.08304 0.09158 0.10363 0.12711 Eigenvalues --- 0.13269 0.14351 0.15703 0.15864 0.15940 Eigenvalues --- 0.15969 0.16003 0.16017 0.16130 0.16242 Eigenvalues --- 0.16747 0.17034 0.17704 0.19753 0.21082 Eigenvalues --- 0.22006 0.22355 0.22722 0.22999 0.23558 Eigenvalues --- 0.23835 0.24030 0.24613 0.24844 0.25084 Eigenvalues --- 0.25544 0.25964 0.27575 0.28336 0.29295 Eigenvalues --- 0.29982 0.30695 0.31118 0.31906 0.32653 Eigenvalues --- 0.33142 0.33821 0.34366 0.34936 0.34982 Eigenvalues --- 0.35079 0.35309 0.35326 0.35433 0.35453 Eigenvalues --- 0.35531 0.35595 0.35703 0.35919 0.36013 Eigenvalues --- 0.36665 0.37896 0.39913 0.41028 0.42487 Eigenvalues --- 0.43423 0.44295 0.45809 0.45862 0.46719 Eigenvalues --- 0.46983 0.47930 0.48539 0.49520 0.50510 Eigenvalues --- 0.51195 0.51860 0.52107 0.53420 0.53952 Eigenvalues --- 0.55528 0.56347 0.57194 0.58762 0.62656 Eigenvalues --- 0.65410 0.69365 1.29835 Eigenvalue 1 is 3.62D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50279 0.50158 0.47863 0.47742 0.06312 D92 D90 D4 D99 D76 1 0.06119 0.05999 -0.05231 -0.04678 -0.04338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.09966760D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00202146 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00001 -0.00000 0.00001 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60628 -0.00000 0.00000 0.00000 0.00000 2.60629 R7 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56108 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49601 -0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74947 -0.00000 0.00000 -0.00000 0.00000 2.74947 R13 2.45746 -0.00000 0.00001 0.00000 0.00001 2.45747 R14 2.60384 -0.00000 -0.00001 -0.00000 -0.00001 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95000 0.00000 -0.00002 0.00002 0.00001 2.95000 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79950 0.00000 0.00000 -0.00001 -0.00000 2.79949 R24 2.78120 0.00000 -0.00000 0.00000 0.00000 2.78120 R25 2.98078 0.00000 0.00001 -0.00001 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74563 0.00000 0.00000 -0.00001 -0.00001 2.74562 R29 2.54388 0.00000 -0.00000 0.00001 0.00000 2.54388 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00000 0.00000 2.51867 R32 2.79271 0.00000 -0.00000 -0.00000 -0.00001 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58559 -0.00000 -0.00001 -0.00000 -0.00001 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78781 0.00000 -0.00001 -0.00000 -0.00001 2.78780 R37 2.64834 -0.00000 -0.00000 -0.00000 -0.00001 2.64833 R38 2.64712 -0.00000 -0.00000 -0.00001 -0.00001 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00001 2.61845 R40 2.04934 0.00000 0.00001 0.00000 0.00001 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00001 -0.00000 0.00001 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 R45 2.62077 0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00001 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87029 0.00000 -0.00001 0.00001 -0.00001 1.87029 A3 1.79478 0.00000 0.00000 -0.00001 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 -0.00000 1.79500 A5 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 0.00000 0.00001 -0.00001 0.00001 2.09748 A7 2.27349 0.00000 -0.00001 0.00000 -0.00001 2.27348 A8 1.94958 0.00000 -0.00002 -0.00000 -0.00002 1.94955 A9 1.99857 -0.00000 -0.00000 0.00001 0.00000 1.99857 A10 2.15963 -0.00000 0.00001 -0.00001 -0.00000 2.15963 A11 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 -0.00001 0.00000 -0.00000 1.88821 A17 1.90418 -0.00000 0.00001 -0.00001 0.00000 1.90418 A18 1.96321 -0.00000 0.00000 0.00001 0.00001 1.96321 A19 1.87323 0.00000 -0.00001 -0.00000 -0.00001 1.87322 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00011 -0.00008 3.06598 D55 -2.48513 0.00000 0.00001 -0.00008 -0.00006 -2.48520 D56 0.51968 -0.00000 0.00003 -0.00007 -0.00004 0.51965 D57 1.22840 0.00000 0.00001 -0.00014 -0.00012 1.22828 D58 -2.04997 -0.00000 0.00003 -0.00013 -0.00010 -2.05007 D59 -0.20676 -0.00000 0.00001 -0.00004 -0.00003 -0.20678 D60 -2.55864 -0.00000 -0.00001 -0.00003 -0.00004 -2.55868 D61 2.32189 -0.00000 0.00000 0.00002 0.00002 2.32191 D62 -0.02999 -0.00000 -0.00001 0.00002 0.00001 -0.02998 D63 3.13389 0.00000 -0.00001 0.00000 -0.00001 3.13388 D64 -0.21011 0.00000 -0.00000 -0.00002 -0.00002 -0.21012 D65 -0.02294 0.00000 -0.00000 0.00001 0.00001 -0.02293 D66 2.91625 0.00000 0.00001 -0.00001 0.00001 2.91625 D67 -2.83401 -0.00000 0.00001 -0.00001 -0.00000 -2.83401 D68 0.50741 -0.00000 -0.00000 0.00001 0.00001 0.50742 D69 0.50586 -0.00000 -0.00001 0.00001 0.00001 0.50587 D70 -2.43590 0.00000 -0.00002 0.00003 0.00001 -2.43589 D71 -0.27013 0.00000 0.00003 -0.00004 -0.00001 -0.27014 D72 2.65663 0.00000 0.00004 -0.00005 -0.00002 2.65662 D73 2.74732 -0.00000 -0.00002 0.00008 0.00005 2.74737 D74 -0.25195 -0.00000 -0.00004 0.00007 0.00003 -0.25192 D75 -0.11146 -0.00000 -0.00023 -0.00008 -0.00031 -0.11177 D76 3.01688 -0.00000 -0.00026 -0.00006 -0.00032 3.01656 D77 1.20814 0.00000 -0.00024 -0.00005 -0.00029 1.20785 D78 -1.94670 0.00000 -0.00026 -0.00004 -0.00030 -1.94700 D79 -2.72892 -0.00000 -0.00022 -0.00006 -0.00028 -2.72920 D80 0.39942 0.00000 -0.00025 -0.00005 -0.00029 0.39913 D81 0.00789 -0.00000 0.00008 0.00001 0.00010 0.00799 D82 -3.13924 -0.00000 -0.00004 -0.00003 -0.00008 -3.13931 D83 -3.13353 -0.00000 0.00037 0.00010 0.00047 -3.13306 D84 0.00253 -0.00000 0.00024 0.00005 0.00029 0.00282 D85 -3.06829 0.00000 0.00282 0.00074 0.00355 -3.06474 D86 0.07464 0.00000 0.00280 0.00074 0.00354 0.07819 D87 0.07906 0.00000 0.00295 0.00079 0.00373 0.08280 D88 -3.06119 0.00000 0.00294 0.00079 0.00373 -3.05746 D89 -3.13590 0.00000 0.00015 0.00005 0.00020 -3.13570 D90 0.01076 0.00000 0.00035 0.00010 0.00045 0.01120 D91 0.00436 0.00000 0.00017 0.00004 0.00021 0.00457 D92 -3.13217 0.00000 0.00036 0.00009 0.00045 -3.13172 D93 3.13690 -0.00000 -0.00012 -0.00004 -0.00016 3.13674 D94 -0.00364 -0.00000 -0.00010 -0.00003 -0.00013 -0.00378 D95 -0.00338 -0.00000 -0.00013 -0.00003 -0.00017 -0.00354 D96 3.13926 -0.00000 -0.00011 -0.00003 -0.00014 3.13912 D97 -0.00222 -0.00000 -0.00008 -0.00002 -0.00010 -0.00233 D98 -3.14139 -0.00000 0.00001 -0.00000 0.00001 -3.14138 D99 3.13438 0.00000 -0.00028 -0.00007 -0.00035 3.13404 D100 -0.00479 0.00000 -0.00019 -0.00005 -0.00023 -0.00502 D101 -0.00094 -0.00000 -0.00003 -0.00001 -0.00004 -0.00098 D102 -3.14110 -0.00000 0.00001 0.00000 0.00001 -3.14109 D103 3.13824 -0.00000 -0.00012 -0.00003 -0.00016 3.13809 D104 -0.00192 -0.00000 -0.00008 -0.00002 -0.00010 -0.00202 D105 0.00191 0.00000 0.00006 0.00002 0.00008 0.00199 D106 -3.14079 0.00000 0.00005 0.00001 0.00006 -3.14073 D107 -3.14112 0.00000 0.00002 0.00001 0.00003 -3.14109 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00028 -0.00000 0.00002 0.00000 0.00002 0.00030 D110 3.14082 0.00000 -0.00000 -0.00000 -0.00001 3.14081 D111 -3.14020 -0.00000 0.00004 0.00001 0.00005 -3.14015 D112 0.00034 0.00000 0.00001 0.00000 0.00002 0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.011705 0.000006 NO RMS Displacement 0.002022 0.000004 NO Predicted change in Energy=-1.861854D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649409 5.299954 7.298010 2 9 0 -1.111960 7.919017 3.843880 3 9 0 3.888072 9.620437 3.884598 4 8 0 3.115842 5.624264 4.903912 5 1 0 3.257013 5.387611 3.965599 6 7 0 5.254118 7.458863 0.949422 7 7 0 4.347631 6.054652 2.457087 8 7 0 4.950345 7.089340 3.081315 9 7 0 2.054767 7.542590 8.479411 10 7 0 -0.391175 9.414541 15.446001 11 6 0 4.553069 6.322161 1.180045 12 6 0 5.482329 7.915744 2.169091 13 6 0 4.939623 7.173813 4.533778 14 6 0 3.540231 6.926814 5.063336 15 6 0 2.419431 8.004960 4.927838 16 6 0 1.063714 7.508228 4.596306 17 6 0 0.116943 8.358478 4.155713 18 6 0 0.344892 9.789858 4.256535 19 6 0 1.632372 10.179284 4.202635 20 6 0 2.658106 9.343982 4.365616 21 6 0 3.076249 7.577522 6.296763 22 6 0 2.297410 6.917385 7.365236 23 6 0 1.011308 5.521766 8.873294 24 6 0 1.324784 6.764759 9.351577 25 6 0 0.953792 7.318435 10.667686 26 6 0 0.291889 6.537733 11.624981 27 6 0 -0.057217 7.071940 12.854902 28 6 0 0.257831 8.405321 13.143957 29 6 0 0.921897 9.194993 12.199134 30 6 0 1.265343 8.650043 10.970951 31 6 0 -0.101707 8.964290 14.419094 32 1 0 4.184152 5.675462 0.397199 33 1 0 6.010810 8.819127 2.437059 34 1 0 0.834928 6.457446 4.724339 35 1 0 -0.486987 10.425650 4.554504 36 1 0 3.703405 8.371766 6.689400 37 1 0 0.448383 4.732537 9.349624 38 1 0 0.048876 5.501828 11.415412 39 1 0 -0.568990 6.464298 13.592506 40 1 0 1.163527 10.226482 12.429764 41 1 0 1.779088 9.252220 10.231269 42 1 0 5.326282 8.148647 4.819795 43 1 0 5.585174 6.391759 4.942420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139617 0.000000 3 F 5.943868 5.281742 0.000000 4 O 2.826183 4.925837 4.195800 0.000000 5 H 3.700950 5.050817 4.280375 0.977939 0.000000 6 N 7.613106 7.008321 3.892780 4.855508 4.168434 7 N 5.593255 5.933480 3.868308 2.772992 1.977372 8 N 5.646114 6.166151 2.860095 2.972155 2.558362 9 N 2.566991 5.626544 5.365703 4.194049 5.144300 10 N 9.353265 11.720295 12.329655 11.738868 12.701380 11 C 6.848769 6.460535 4.316880 4.052143 3.211301 12 C 6.916606 6.803644 2.896653 4.281399 3.817188 13 C 4.688053 6.136199 2.741016 2.421626 2.518833 14 C 3.348977 4.910643 2.960747 1.379187 1.911644 15 C 3.678003 3.695006 2.419715 2.480579 2.911693 16 C 3.538180 2.338471 3.597910 2.802708 3.115344 17 C 4.645110 1.341852 3.985907 4.126636 4.326919 18 C 5.577775 2.406812 3.566674 5.044743 5.286290 19 C 5.778364 3.573355 2.345557 4.841557 5.065152 20 C 5.096132 4.064004 1.349304 3.786236 4.021389 21 C 2.868045 4.865629 3.263603 2.399337 3.203546 22 C 1.743705 5.002701 4.685247 2.898295 3.849490 23 C 1.714028 5.962389 7.068378 4.493948 5.398764 24 C 2.543260 6.132272 6.679312 4.928524 5.885474 25 C 3.989093 7.154883 7.740768 6.384807 7.345125 26 C 4.700812 8.026472 9.074642 7.347238 8.293423 27 C 6.077134 9.112000 10.125537 8.682299 9.635392 28 C 6.764237 9.412983 10.019526 9.154281 10.116517 29 C 6.302509 8.693385 8.838026 8.413309 9.366964 30 C 4.986090 7.548583 7.618187 7.027705 7.980298 31 C 8.197781 10.674659 11.283815 10.585230 11.547691 32 H 7.361190 6.705368 5.273751 4.631886 3.698098 33 H 7.418574 7.315955 2.691372 4.967228 4.657804 34 H 2.937166 2.588778 4.475642 2.434955 2.754401 35 H 6.193849 2.679325 4.498697 6.012966 6.304456 36 H 3.745042 5.611568 3.075743 3.328958 4.064915 37 H 2.444084 6.549927 8.098737 5.260691 6.107802 38 H 4.422156 8.032337 9.402954 7.198674 8.112022 39 H 6.774782 9.871511 11.138676 9.474984 10.415127 40 H 7.130334 9.177126 8.989455 9.034954 9.971933 41 H 4.923538 7.136828 6.698032 6.582530 7.508533 42 H 5.270294 6.515834 2.260356 3.356431 3.554553 43 H 4.714986 6.956358 3.797829 2.586142 2.717136 6 7 8 9 10 6 N 0.000000 7 N 2.250907 0.000000 8 N 2.184901 1.350373 0.000000 9 N 8.181906 6.613590 6.142414 0.000000 10 N 15.679439 14.228739 13.668352 7.617099 0.000000 11 C 1.355267 1.320834 2.088354 7.810999 15.411874 12 C 1.322275 2.198669 1.340933 7.190798 14.595232 13 C 3.609399 2.432204 1.454956 4.901675 12.349692 14 C 4.488293 2.864453 2.437877 3.775626 11.377367 15 C 4.915431 3.691377 3.263975 3.600061 10.978078 16 C 5.555329 4.180102 4.192442 4.007726 11.111553 17 C 6.122105 5.108000 5.111440 4.807827 11.350949 18 C 6.361684 5.762958 5.466638 5.080017 11.219929 19 C 5.576838 5.237571 4.670552 5.041962 11.449579 20 C 4.686505 4.161330 3.462253 4.531263 11.492521 21 C 5.775054 4.321881 3.753620 2.410103 9.955211 22 C 7.085054 5.388659 5.041787 1.300439 8.874854 23 C 9.194646 7.251395 7.177766 2.308176 7.766668 24 C 9.301487 7.561471 7.250258 1.377886 6.863517 25 C 10.628131 8.973807 8.577758 2.459865 5.388404 26 C 11.808461 10.036567 9.746779 3.743272 4.831438 27 C 13.042256 11.338082 10.981757 4.881281 3.509002 28 C 13.212318 11.681665 11.180709 5.072600 2.595985 29 C 12.179421 10.793742 10.188071 4.224946 3.509203 30 C 10.851740 9.419258 8.846546 2.838558 4.832658 31 C 14.573374 13.090157 12.553242 6.476993 1.158040 32 H 2.151813 2.100869 3.128991 8.564030 16.167275 33 H 2.153129 3.226282 2.128806 7.334156 14.511117 34 H 5.897632 4.200209 4.476101 4.094644 11.189360 35 H 7.399913 6.846774 6.547200 5.493400 10.938749 36 H 6.015434 4.867907 4.027127 2.570930 9.722707 37 H 10.054418 8.028647 8.069317 3.351736 7.732518 38 H 11.851644 9.951708 9.798049 4.099806 5.634591 39 H 13.955118 12.179430 11.888603 5.847269 3.488695 40 H 12.497636 11.269293 10.562914 4.858279 3.489131 41 H 10.071972 8.789752 8.115217 2.463298 5.650648 42 H 3.932022 3.305293 2.070210 4.945999 12.132933 43 H 4.146364 2.796790 2.086465 5.128206 12.457094 11 12 13 14 15 11 C 0.000000 12 C 2.093142 0.000000 13 C 3.481703 2.537072 0.000000 14 C 4.058497 3.623035 1.516489 0.000000 15 C 4.629273 4.123104 2.682808 1.561074 0.000000 16 C 5.025256 5.057826 3.890812 2.586367 1.481427 17 C 5.716677 5.738471 4.980423 3.819992 2.454099 18 C 6.260867 5.853459 5.294536 4.365563 2.817839 19 C 5.704728 4.907248 4.481118 3.867724 2.423440 20 C 4.782274 3.852379 3.153289 2.666019 1.471747 21 C 5.471539 4.789707 2.596780 1.469708 1.577362 22 C 6.610513 6.175788 3.881263 2.615997 2.671820 23 C 8.507102 8.406396 6.082131 4.783868 4.869876 24 C 8.797253 8.378428 6.037018 4.829439 4.722904 25 C 10.196209 9.648344 7.316597 6.184801 5.963662 26 C 11.282766 10.874440 8.502423 7.332005 7.178504 27 C 12.574545 12.065867 9.706694 8.583193 8.357192 28 C 12.881142 12.164816 9.877803 8.846275 8.505141 29 C 11.952359 11.092150 8.887350 7.932208 7.518679 30 C 10.587257 9.787487 7.557565 6.560834 6.186054 31 C 14.280063 13.503462 11.240120 10.244278 9.867137 32 H 1.080355 3.137471 4.463975 4.873741 5.391427 33 H 3.152766 1.080371 2.872408 4.072093 4.445767 34 H 5.138569 5.500387 4.171093 2.766566 2.224154 35 H 7.323097 6.900910 6.326371 5.359034 3.800840 36 H 5.939344 4.879111 2.758630 2.181421 2.210483 37 H 9.279944 9.329173 7.023065 5.722468 5.843456 38 H 11.212646 10.992900 8.606500 7.387084 7.346688 39 H 13.428510 13.008442 10.625855 9.478732 9.294126 40 H 12.380989 11.369828 9.269536 8.414321 7.924100 41 H 9.909836 8.972116 6.838871 5.934363 5.485624 42 H 4.145080 2.665488 1.087021 2.177652 2.912404 43 H 3.901993 3.166143 1.093313 2.117238 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416192 1.452919 0.000000 19 C 2.759146 2.369401 1.346166 0.000000 20 C 2.442395 2.733640 2.358317 1.332824 0.000000 21 C 2.635650 3.735168 4.064145 3.638587 2.650388 22 C 3.088377 4.139109 4.661271 4.591765 3.875074 23 C 4.716079 5.576952 6.322593 6.625198 6.135180 24 C 4.820115 5.567390 6.005903 6.185887 5.769744 25 C 6.075340 6.647390 6.897938 7.102239 6.835467 26 C 7.137215 7.689972 8.054385 8.375500 8.134641 27 C 8.345732 8.795533 9.026666 9.347300 9.197996 28 C 8.632298 8.989470 8.995043 9.218652 9.148862 29 C 7.788984 8.126766 7.985717 8.088114 8.025000 30 C 6.479235 6.917463 6.872393 6.948625 6.786147 31 C 9.998274 10.283570 10.205814 10.433565 10.432313 32 H 5.543345 6.153633 6.823683 6.424744 5.615620 33 H 5.554689 6.156593 6.029547 4.913044 3.903259 34 H 1.082995 2.110157 3.400580 3.841897 3.432892 35 H 3.304205 2.190197 1.088595 2.162450 3.331260 36 H 3.477744 4.391179 4.382855 3.706790 2.727238 37 H 5.538693 6.343029 7.178215 7.586855 7.140633 38 H 7.180233 7.801815 8.350111 8.741293 8.442148 39 H 9.202561 9.649429 9.952632 10.335221 10.190301 40 H 8.292282 8.546619 8.225721 8.240613 8.248822 41 H 5.941891 6.361908 6.167935 6.101262 5.931861 42 H 4.316198 5.255687 5.274948 4.260204 2.958761 43 H 4.670107 5.864166 6.283157 5.524243 4.197148 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889553 2.424056 0.000000 24 C 3.613876 2.216945 1.368230 0.000000 25 C 4.865892 3.587802 2.539915 1.475240 0.000000 26 C 6.101125 4.723523 3.020188 2.507345 1.401437 27 C 7.285836 5.975331 4.404315 3.778568 2.422151 28 C 7.450691 6.306144 5.207800 4.267550 2.792419 29 C 6.488099 5.517798 4.955986 3.765227 2.422359 30 C 5.126179 4.131397 3.775025 2.486001 1.400790 31 C 8.831466 7.726739 6.621606 5.705483 4.230364 32 H 6.296836 7.325006 9.051781 9.462740 10.891165 33 H 5.005053 6.457004 8.791629 8.601734 9.775925 34 H 2.958142 3.053643 4.256810 4.663232 6.006563 35 H 4.883026 5.287816 6.704096 6.300520 7.007255 36 H 1.085501 2.132792 4.487681 3.915035 4.949407 37 H 4.931488 3.482852 1.080119 2.213145 2.946115 38 H 6.298735 4.843927 2.718278 2.735389 2.162876 39 H 8.231336 6.870256 5.065241 4.654260 3.406316 40 H 6.949043 6.155100 5.899662 4.635167 3.406707 41 H 4.468509 3.732861 4.043497 2.677258 2.147346 42 H 2.751412 4.143591 6.476910 6.201950 7.348860 43 H 3.087878 4.117732 6.093350 6.142534 7.422068 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407558 1.400254 0.000000 29 C 2.790626 2.428178 1.399020 0.000000 30 C 2.416034 2.790850 2.407681 1.386852 0.000000 31 C 3.721581 2.455537 1.437945 2.455445 3.722535 32 H 11.914542 13.233810 13.614256 12.740293 11.365377 33 H 11.060232 12.182162 12.161648 11.015281 9.766031 34 H 6.922441 8.202413 8.661249 7.960797 6.634222 35 H 8.106428 8.962627 8.855235 7.870186 6.884347 36 H 6.273920 7.337931 7.316722 6.226689 4.934902 37 H 2.908690 4.244457 5.284186 5.315773 4.317752 38 H 1.084470 2.132755 3.385529 3.875030 3.404203 39 H 2.148874 1.084067 2.156942 3.408948 3.874895 40 H 3.874829 3.409119 2.155687 1.084226 2.150271 41 H 3.394500 3.874156 3.393408 2.147218 1.083366 42 H 8.616885 9.731614 9.749192 8.657256 7.387783 43 H 8.526242 9.742002 9.985001 9.069960 7.752675 31 32 33 34 35 31 C 0.000000 32 H 15.026594 0.000000 33 H 13.451881 4.168973 0.000000 34 H 10.057327 5.527471 6.131798 0.000000 35 H 9.979687 7.852835 7.020388 4.186042 0.000000 36 H 8.635863 6.862431 4.858668 3.969162 5.131822 37 H 6.626452 9.746332 9.768540 4.951564 7.501975 38 H 4.586221 11.769948 11.276522 6.804524 8.461869 39 H 2.674240 14.047446 13.163699 8.978609 9.868359 40 H 2.674207 13.214333 11.195131 8.584124 8.048825 41 H 4.599802 10.737153 8.879456 6.247277 6.223961 42 H 11.057797 5.194272 2.568181 4.800160 6.248937 43 H 11.347506 4.809883 3.514273 4.755703 7.300267 36 37 38 39 40 36 H 0.000000 37 H 5.560211 0.000000 38 H 6.627769 2.240289 0.000000 39 H 8.339344 4.694262 2.459237 0.000000 40 H 6.545436 6.338938 4.959206 4.302048 0.000000 41 H 4.125897 4.793288 4.296658 4.958215 2.482234 42 H 2.485746 7.482183 8.852053 10.702884 8.919504 43 H 3.242441 6.968722 8.564007 10.616167 9.503494 41 42 43 41 H 0.000000 42 H 6.563878 0.000000 43 H 7.116210 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278227 0.0637801 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4446841936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.002769 0.002036 -0.001363 Rot= 1.000000 -0.000041 0.000017 0.000110 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3404 2671. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002536 -0.000000445 0.000001177 2 9 0.000000107 0.000001458 0.000000241 3 9 0.000001016 0.000001859 0.000000123 4 8 -0.000000712 0.000004692 -0.000001291 5 1 0.000001282 0.000000039 -0.000001748 6 7 0.000000860 0.000002101 0.000000816 7 7 0.000001410 0.000002614 -0.000002919 8 7 0.000001357 0.000004297 0.000001713 9 7 -0.000000963 -0.000002771 -0.000002834 10 7 -0.000000158 -0.000004514 -0.000001066 11 6 -0.000001866 -0.000000334 -0.000000146 12 6 -0.000000360 0.000001736 0.000001515 13 6 -0.000001054 0.000001798 -0.000001438 14 6 0.000000686 -0.000004471 -0.000000603 15 6 0.000001225 0.000001693 -0.000000145 16 6 -0.000000332 0.000001176 -0.000000308 17 6 0.000000239 0.000000686 0.000000699 18 6 0.000001910 -0.000000437 0.000000056 19 6 0.000001211 0.000003385 0.000002304 20 6 -0.000002592 0.000000647 0.000001415 21 6 -0.000000210 0.000001344 -0.000000359 22 6 0.000001094 0.000002213 0.000002178 23 6 0.000001061 -0.000000010 -0.000004174 24 6 -0.000000342 -0.000000900 0.000002155 25 6 0.000000082 -0.000001254 -0.000001132 26 6 0.000001136 -0.000000050 -0.000002155 27 6 -0.000000128 -0.000001158 -0.000001140 28 6 -0.000000290 -0.000002667 0.000000094 29 6 -0.000001259 -0.000003454 0.000001898 30 6 -0.000001234 -0.000003860 -0.000000050 31 6 -0.000001299 -0.000001983 0.000003081 32 1 0.000000486 0.000002572 -0.000001396 33 1 0.000000454 0.000002298 0.000001129 34 1 0.000000078 0.000000259 -0.000000802 35 1 -0.000000069 0.000001343 0.000000624 36 1 0.000000242 -0.000000007 0.000001550 37 1 0.000000242 -0.000001689 -0.000001365 38 1 -0.000000942 -0.000002110 0.000000095 39 1 -0.000000494 -0.000002877 -0.000000413 40 1 -0.000000448 -0.000002382 0.000001274 41 1 0.000000137 -0.000001681 0.000000249 42 1 0.000000002 0.000000702 0.000001029 43 1 0.000000971 0.000000141 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004692 RMS 0.000001670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002419 RMS 0.000000754 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 DE= -1.29D-09 DEPred=-1.86D-09 R= 6.92D-01 Trust test= 6.92D-01 RLast= 7.42D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00102 0.00166 0.00250 0.00778 Eigenvalues --- 0.01117 0.01278 0.01520 0.01566 0.01722 Eigenvalues --- 0.01793 0.01838 0.01988 0.02013 0.02042 Eigenvalues --- 0.02061 0.02100 0.02146 0.02157 0.02181 Eigenvalues --- 0.02198 0.02206 0.02215 0.02285 0.02334 Eigenvalues --- 0.02396 0.02492 0.02521 0.02633 0.02774 Eigenvalues --- 0.03146 0.03510 0.04047 0.05174 0.05622 Eigenvalues --- 0.05846 0.06005 0.06605 0.06682 0.07186 Eigenvalues --- 0.08014 0.08331 0.09061 0.10210 0.12069 Eigenvalues --- 0.13222 0.13935 0.15503 0.15886 0.15942 Eigenvalues --- 0.15957 0.16002 0.16007 0.16047 0.16237 Eigenvalues --- 0.16684 0.16929 0.17741 0.19711 0.20991 Eigenvalues --- 0.21944 0.22064 0.22689 0.22972 0.23560 Eigenvalues --- 0.23825 0.23991 0.24475 0.24655 0.24988 Eigenvalues --- 0.25596 0.25985 0.27358 0.28323 0.28917 Eigenvalues --- 0.29734 0.30319 0.30824 0.31932 0.32544 Eigenvalues --- 0.33188 0.33947 0.34227 0.34983 0.35015 Eigenvalues --- 0.35083 0.35298 0.35327 0.35432 0.35455 Eigenvalues --- 0.35515 0.35590 0.35697 0.35921 0.36006 Eigenvalues --- 0.36985 0.37901 0.39718 0.41005 0.42476 Eigenvalues --- 0.43468 0.44319 0.45525 0.45820 0.46271 Eigenvalues --- 0.46749 0.47291 0.48061 0.49086 0.49518 Eigenvalues --- 0.50666 0.51186 0.51832 0.52193 0.53883 Eigenvalues --- 0.54887 0.56199 0.57012 0.58689 0.62212 Eigenvalues --- 0.64513 0.69647 1.29575 Eigenvalue 1 is 5.29D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50472 0.50214 0.48054 0.47795 0.06199 D83 D90 D4 D99 D84 1 0.06102 0.05943 -0.04989 -0.04781 0.03781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.19860262D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.00578 -0.00578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013580 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00001 -0.00001 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53574 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00001 0.00001 1.84804 R6 2.60629 -0.00000 0.00000 -0.00001 -0.00001 2.60627 R7 2.56108 0.00000 -0.00000 0.00000 0.00000 2.56108 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74947 -0.00000 0.00000 -0.00001 -0.00001 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95000 0.00000 0.00000 -0.00000 -0.00000 2.95000 R22 2.77735 0.00000 -0.00000 0.00001 0.00001 2.77735 R23 2.79949 0.00000 -0.00000 0.00001 0.00001 2.79950 R24 2.78120 0.00000 0.00000 0.00000 0.00000 2.78120 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54476 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00001 0.00001 2.74563 R29 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54388 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51867 -0.00000 0.00000 -0.00001 -0.00001 2.51867 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87029 0.00000 -0.00000 0.00002 0.00002 1.87031 A3 1.79478 0.00000 -0.00000 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-0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14082 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000687 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-8.014246D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649370 5.299959 7.297961 2 9 0 -1.112021 7.919203 3.844092 3 9 0 3.888026 9.620451 3.884455 4 8 0 3.115806 5.624280 4.903842 5 1 0 3.257142 5.387568 3.965566 6 7 0 5.254070 7.458766 0.949387 7 7 0 4.347892 6.054434 2.457122 8 7 0 4.950374 7.089291 3.081299 9 7 0 2.054764 7.542575 8.479383 10 7 0 -0.391201 9.414528 15.445971 11 6 0 4.553272 6.321920 1.180066 12 6 0 5.482173 7.915765 2.169031 13 6 0 4.939610 7.173830 4.533754 14 6 0 3.540217 6.926812 5.063296 15 6 0 2.419445 8.004988 4.927826 16 6 0 1.063696 7.508300 4.596334 17 6 0 0.116916 8.358607 4.155876 18 6 0 0.344906 9.789979 4.256776 19 6 0 1.632391 10.179366 4.202821 20 6 0 2.658115 9.344025 4.365637 21 6 0 3.076257 7.577511 6.296741 22 6 0 2.297403 6.917378 7.365205 23 6 0 1.011273 5.521767 8.873244 24 6 0 1.324768 6.764749 9.351543 25 6 0 0.953780 7.318426 10.667649 26 6 0 0.291926 6.537714 11.624968 27 6 0 -0.057181 7.071924 12.854888 28 6 0 0.257818 8.405319 13.143926 29 6 0 0.921839 9.194999 12.199080 30 6 0 1.265285 8.650046 10.970896 31 6 0 -0.101723 8.964289 14.419063 32 1 0 4.184505 5.675098 0.397251 33 1 0 6.010446 8.819285 2.436953 34 1 0 0.834906 6.457509 4.724292 35 1 0 -0.486940 10.425774 4.554832 36 1 0 3.703441 8.371723 6.689401 37 1 0 0.448343 4.732535 9.349564 38 1 0 0.048951 5.501792 11.415429 39 1 0 -0.568914 6.464267 13.592508 40 1 0 1.163438 10.226500 12.429692 41 1 0 1.779002 9.252231 10.231199 42 1 0 5.326222 8.148693 4.819740 43 1 0 5.585194 6.391824 4.942440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139546 0.000000 3 F 5.943926 5.281699 0.000000 4 O 2.826204 4.925877 4.195813 0.000000 5 H 3.701009 5.051091 4.280408 0.977942 0.000000 6 N 7.613062 7.008455 3.892760 4.855432 4.168324 7 N 5.593298 5.933945 3.868492 2.772996 1.977334 8 N 5.646112 6.166299 2.860142 2.972130 2.558286 9 N 2.566988 5.626393 5.365797 4.194063 5.144348 10 N 9.353271 11.720033 12.329754 11.738891 12.701438 11 C 6.848773 6.460952 4.317010 4.052100 3.211226 12 C 6.916556 6.803620 2.896539 4.281330 3.817078 13 C 4.688061 6.136241 2.741053 2.421638 2.518783 14 C 3.348982 4.910664 2.960798 1.379180 1.911653 15 C 3.678008 3.695009 2.419725 2.480577 2.911799 16 C 3.538160 2.338473 3.597887 2.802722 3.115539 17 C 4.645045 1.341854 3.985873 4.126661 4.327160 18 C 5.577698 2.406812 3.566660 5.044762 5.286506 19 C 5.778304 3.573349 2.345555 4.841565 5.065317 20 C 5.096132 4.063995 1.349306 3.786244 4.021498 21 C 2.868047 4.865585 3.263693 2.399342 3.203583 22 C 1.743707 5.002606 4.685329 2.898310 3.849541 23 C 1.714025 5.962252 7.068446 4.493965 5.398818 24 C 2.543260 6.132105 6.679399 4.928542 5.885528 25 C 3.989091 7.154676 7.740855 6.384823 7.345176 26 C 4.700817 8.026307 9.074731 7.347258 8.293478 27 C 6.077138 9.111806 10.125626 8.682319 9.635447 28 C 6.764242 9.412740 10.019618 9.154303 10.116573 29 C 6.302507 8.693104 8.838114 8.413324 9.367012 30 C 4.986086 7.548314 7.618274 7.027719 7.980345 31 C 8.197788 10.674404 11.283909 10.585253 11.547749 32 H 7.361212 6.705961 5.273927 4.631853 3.698047 33 H 7.418493 7.315718 2.691059 4.967146 4.657685 34 H 2.937183 2.588789 4.475608 2.434957 2.754572 35 H 6.193752 2.679324 4.498697 6.012980 6.304674 36 H 3.745035 5.611526 3.075892 3.328960 4.064928 37 H 2.444077 6.549795 8.098800 5.260706 6.107852 38 H 4.422173 8.032239 9.403053 7.198706 8.112089 39 H 6.774786 9.871343 11.138766 9.475002 10.415182 40 H 7.130330 9.176811 8.989536 9.034965 9.971976 41 H 4.923530 7.136534 6.698114 6.582538 7.508574 42 H 5.270304 6.515791 2.260362 3.356437 3.554506 43 H 4.715014 6.956432 3.797861 2.586211 2.717101 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184901 1.350374 0.000000 9 N 8.181896 6.613670 6.142421 0.000000 10 N 15.679447 14.228824 13.668368 7.617106 0.000000 11 C 1.355268 1.320833 2.088357 7.811054 15.411946 12 C 1.322275 2.198668 1.340933 7.190754 14.595203 13 C 3.609399 2.432196 1.454953 4.901663 12.349687 14 C 4.488264 2.864529 2.437879 3.775631 11.377378 15 C 4.915428 3.691605 3.264011 3.600052 10.978065 16 C 5.555350 4.180418 4.192513 4.007676 11.111484 17 C 6.122225 5.108437 5.111574 4.807690 11.350745 18 C 6.361861 5.763414 5.466791 5.079847 11.219666 19 C 5.577011 5.237983 4.670694 5.041830 11.449381 20 C 4.686571 4.161632 3.462340 4.531243 11.492481 21 C 5.775046 4.321977 3.753630 2.410103 9.955216 22 C 7.085034 5.388735 5.041792 1.300437 8.874859 23 C 9.194607 7.251440 7.177763 2.308173 7.766676 24 C 9.301467 7.561538 7.250262 1.377885 6.863522 25 C 10.628114 8.973875 8.577761 2.459861 5.388412 26 C 11.808439 10.036624 9.746777 3.743267 4.831438 27 C 13.042239 11.338143 10.981756 4.881277 3.508999 28 C 13.212315 11.681744 11.180719 5.072603 2.595986 29 C 12.179422 10.793828 10.188083 4.224946 3.509212 30 C 10.851737 9.419343 8.846558 2.838557 4.832668 31 C 14.573376 13.090239 12.553255 6.476998 1.158039 32 H 2.151812 2.100871 3.128995 8.564119 16.167387 33 H 2.153130 3.226282 2.128805 7.334056 14.511029 34 H 5.897579 4.200429 4.476121 4.094646 11.189356 35 H 7.400106 6.847233 6.547351 5.493195 10.938404 36 H 6.015455 4.867990 4.027142 2.570926 9.722709 37 H 10.054369 8.028678 8.069309 3.351735 7.732533 38 H 11.851626 9.951762 9.798052 4.099810 5.634581 39 H 13.955096 12.179482 11.888596 5.847263 3.488688 40 H 12.497641 11.269385 10.562927 4.858277 3.489146 41 H 10.071974 8.789845 8.115232 2.463296 5.650661 42 H 3.932027 3.305301 2.070210 4.945989 12.132933 43 H 4.146382 2.796705 2.086458 5.128170 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093144 0.000000 13 C 3.481699 2.537076 0.000000 14 C 4.058528 3.622981 1.516487 0.000000 15 C 4.629432 4.123010 2.682788 1.561072 0.000000 16 C 5.025487 5.057743 3.890822 2.586376 1.481432 17 C 5.717061 5.738435 4.980448 3.820005 2.454097 18 C 6.261304 5.853450 5.294550 4.365571 2.817838 19 C 5.705128 4.907241 4.481123 3.867728 2.423428 20 C 4.782530 3.852312 3.153289 2.666037 1.471747 21 C 5.471603 4.789659 2.596760 1.469712 1.577361 22 C 6.610557 6.175740 3.881255 2.616001 2.671817 23 C 8.507114 8.406345 6.082131 4.783870 4.869873 24 C 8.797293 8.378384 6.037012 4.829445 4.722899 25 C 10.196254 9.648299 7.316586 6.184803 5.963649 26 C 11.282801 10.874393 8.502407 7.332007 7.178505 27 C 12.574587 12.065821 9.706677 8.583195 8.357188 28 C 12.881203 12.164779 9.877793 8.846282 8.505127 29 C 11.952428 11.092112 8.887341 7.932212 7.518649 30 C 10.587321 9.787448 7.557558 6.560837 6.186023 31 C 14.280130 13.503428 11.240112 10.244287 9.867124 32 H 1.080355 3.137473 4.463971 4.873794 5.391654 33 H 3.152769 1.080372 2.872418 4.071998 4.445539 34 H 5.138693 5.500269 4.171093 2.766564 2.224159 35 H 7.323551 6.900906 6.326376 5.359036 3.800842 36 H 5.939417 4.879091 2.758600 2.181427 2.210494 37 H 9.279940 9.329119 7.023065 5.722468 5.843455 38 H 11.212678 10.992863 8.606492 7.387097 7.346715 39 H 13.428543 13.008395 10.625834 9.478732 9.294129 40 H 12.381066 11.369790 9.269526 8.414322 7.924056 41 H 9.909909 8.972077 6.838865 5.934364 5.485577 42 H 4.145090 2.665489 1.087021 2.177642 2.912333 43 H 3.901949 3.166198 1.093314 2.117250 3.553094 16 17 18 19 20 16 C 0.000000 17 C 1.346631 0.000000 18 C 2.416199 1.452923 0.000000 19 C 2.759141 2.369395 1.346162 0.000000 20 C 2.442392 2.733632 2.358318 1.332821 0.000000 21 C 2.635636 3.735119 4.064081 3.638530 2.650392 22 C 3.088345 4.139017 4.661160 4.591675 3.875067 23 C 4.716039 5.576836 6.322456 6.625093 6.135167 24 C 4.820066 5.567247 6.005730 6.185755 5.769726 25 C 6.075278 6.647218 6.897724 7.102077 6.835435 26 C 7.137182 7.689838 8.054209 8.375365 8.134625 27 C 8.345688 8.795378 9.026462 9.347144 9.197970 28 C 8.632231 8.989276 8.994792 9.218462 9.148822 29 C 7.788891 8.126536 7.985427 8.087893 8.024942 30 C 6.479141 6.917239 6.872114 6.948411 6.786091 31 C 9.998206 10.283369 10.205553 10.433368 10.432271 32 H 5.543679 6.154166 6.824273 6.425268 5.615957 33 H 5.554453 6.156348 6.029292 4.912787 3.902986 34 H 1.082996 2.110161 3.400592 3.841892 3.432885 35 H 3.304217 2.190203 1.088595 2.162451 3.331268 36 H 3.477741 4.391137 4.382792 3.706737 2.727261 37 H 5.538658 6.342921 7.178087 7.586758 7.140621 38 H 7.180239 7.801738 8.349996 8.741206 8.442159 39 H 9.202531 9.649296 9.952453 10.335082 10.190284 40 H 8.292169 8.546360 8.225394 8.240361 8.248746 41 H 5.941773 6.361655 6.167620 6.101018 5.931786 42 H 4.316149 5.255630 5.274870 4.260118 2.958686 43 H 4.670145 5.864212 6.283169 5.524234 4.197140 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613877 2.216946 1.368230 0.000000 25 C 4.865889 3.587798 2.539917 1.475238 0.000000 26 C 6.101121 4.723522 3.020197 2.507343 1.401435 27 C 7.285832 5.975330 4.404324 3.778567 2.422151 28 C 7.450692 6.306146 5.207810 4.267554 2.792426 29 C 6.488096 5.517796 4.955988 3.765227 2.422360 30 C 5.126176 4.131393 3.775022 2.485998 1.400788 31 C 8.831468 7.726743 6.621618 5.705490 4.230373 32 H 6.296933 7.325081 9.051816 9.462810 10.891244 33 H 5.004941 6.456904 8.791541 8.601642 9.775828 34 H 2.958150 3.053653 4.256820 4.663240 6.006563 35 H 4.882952 5.287684 6.703925 6.300303 7.006983 36 H 1.085502 2.132785 4.487671 3.915029 4.949397 37 H 4.931486 3.482850 1.080120 2.213147 2.946124 38 H 6.298742 4.843937 2.718302 2.735397 2.162879 39 H 8.231331 6.870254 5.065250 4.654257 3.406315 40 H 6.949037 6.155095 5.899660 4.635165 3.406706 41 H 4.468504 3.732854 4.043490 2.677254 2.147344 42 H 2.751385 4.143582 6.476914 6.201949 7.348853 43 H 3.087838 4.117714 6.093354 6.142514 7.422035 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416027 2.790844 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437947 2.455450 3.722542 32 H 11.914609 13.233886 13.614356 12.740402 11.365480 33 H 11.060138 12.182066 12.161553 11.015181 9.765930 34 H 6.922469 8.202433 8.661248 7.960770 6.634192 35 H 8.106199 8.962361 8.854910 7.869815 6.883994 36 H 6.273902 7.337914 7.316716 6.226689 4.934903 37 H 2.908711 4.244477 5.284205 5.315780 4.317754 38 H 1.084471 2.132750 3.385527 3.875025 3.404200 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874823 3.409113 2.155685 1.084226 2.150271 41 H 3.394494 3.874151 3.393411 2.147221 1.083367 42 H 8.616874 9.731601 9.749187 8.657251 7.387779 43 H 8.526203 9.741959 9.984961 9.069922 7.752642 31 32 33 34 35 31 C 0.000000 32 H 15.026701 0.000000 33 H 13.451788 4.168976 0.000000 34 H 10.057325 5.527682 6.131568 0.000000 35 H 9.979347 7.853458 7.020132 4.186063 0.000000 36 H 8.635861 6.862533 4.858590 3.969176 5.131744 37 H 6.626472 9.746346 9.768455 4.951576 7.501812 38 H 4.586219 11.770008 11.276445 6.804588 8.461711 39 H 2.674241 14.047512 13.163605 8.978642 9.868122 40 H 2.674211 13.214452 11.195025 8.584079 8.048408 41 H 4.599809 10.737265 8.879349 6.247224 6.223571 42 H 11.057793 5.194285 2.568176 4.800118 6.248850 43 H 11.347466 4.809821 3.514381 4.755748 7.300260 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627755 2.240327 0.000000 39 H 8.339323 4.694282 2.459226 0.000000 40 H 6.545438 6.338943 4.959201 4.302044 0.000000 41 H 4.125906 4.793286 4.296658 4.958210 2.482235 42 H 2.485717 7.482189 8.852049 10.702868 8.919497 43 H 3.242355 6.968732 8.563978 10.616118 9.503452 41 42 43 41 H 0.000000 42 H 6.563875 0.000000 43 H 7.116178 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278201 0.0637806 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4429501949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000195 0.000111 -0.000065 Rot= 1.000000 -0.000002 -0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1932 31. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000929 -0.000000051 -0.000000403 2 9 0.000000823 0.000001554 0.000000069 3 9 0.000000144 0.000001659 0.000001101 4 8 0.000000728 0.000000461 -0.000002397 5 1 -0.000000309 0.000001363 -0.000000004 6 7 0.000000842 0.000002565 0.000000652 7 7 0.000000497 0.000002050 -0.000001626 8 7 0.000000079 0.000002745 0.000000462 9 7 -0.000000245 -0.000000631 -0.000001190 10 7 -0.000000519 -0.000003203 0.000000912 11 6 -0.000000861 0.000000851 -0.000000396 12 6 0.000000849 0.000002398 0.000000503 13 6 0.000001345 0.000000980 -0.000000186 14 6 0.000000122 0.000001388 0.000000332 15 6 0.000000319 0.000000332 -0.000000784 16 6 0.000000849 0.000001686 0.000000228 17 6 -0.000001668 0.000000975 -0.000000392 18 6 0.000000149 -0.000000021 0.000000953 19 6 0.000000819 0.000003558 -0.000000464 20 6 -0.000000354 -0.000000370 0.000003000 21 6 0.000000875 0.000000382 0.000000058 22 6 0.000000099 0.000000417 -0.000000111 23 6 0.000000105 -0.000001512 -0.000001945 24 6 -0.000000215 -0.000001439 0.000000311 25 6 -0.000000006 -0.000001804 -0.000000211 26 6 -0.000000720 -0.000002176 -0.000000365 27 6 -0.000000534 -0.000002583 -0.000000145 28 6 -0.000000383 -0.000002144 0.000000244 29 6 -0.000000325 -0.000002082 0.000000602 30 6 -0.000000147 -0.000001371 0.000000646 31 6 -0.000000618 -0.000004239 -0.000000285 32 1 0.000000444 0.000002651 -0.000000751 33 1 0.000000568 0.000001703 0.000000922 34 1 0.000000069 0.000000989 -0.000000623 35 1 0.000000275 0.000000937 0.000001274 36 1 -0.000000315 -0.000000053 0.000000382 37 1 -0.000000089 -0.000000688 -0.000001191 38 1 -0.000000489 -0.000001616 -0.000000771 39 1 -0.000000525 -0.000002764 -0.000000722 40 1 -0.000000418 -0.000002432 0.000001077 41 1 -0.000000458 -0.000001639 0.000000829 42 1 0.000000224 0.000000550 0.000000698 43 1 -0.000000095 0.000000624 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001311 RMS 0.000000399 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 DE= -4.83D-10 DEPred=-8.01D-10 R= 6.03D-01 Trust test= 6.03D-01 RLast= 7.73D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00105 0.00218 0.00285 0.00705 Eigenvalues --- 0.00853 0.01191 0.01420 0.01543 0.01691 Eigenvalues --- 0.01791 0.01838 0.01930 0.02002 0.02024 Eigenvalues --- 0.02065 0.02101 0.02147 0.02155 0.02177 Eigenvalues --- 0.02197 0.02206 0.02210 0.02265 0.02328 Eigenvalues --- 0.02392 0.02492 0.02515 0.02593 0.02648 Eigenvalues --- 0.03154 0.03416 0.03948 0.04878 0.05497 Eigenvalues --- 0.05833 0.05934 0.06616 0.06745 0.07118 Eigenvalues --- 0.07898 0.08169 0.09069 0.09566 0.12021 Eigenvalues --- 0.13202 0.14000 0.14872 0.15848 0.15922 Eigenvalues --- 0.15940 0.15998 0.16005 0.16073 0.16202 Eigenvalues --- 0.16616 0.16839 0.17802 0.19698 0.20629 Eigenvalues --- 0.21691 0.21984 0.22656 0.22904 0.23698 Eigenvalues --- 0.23815 0.24044 0.24545 0.24724 0.24923 Eigenvalues --- 0.25663 0.25930 0.27396 0.28127 0.29041 Eigenvalues --- 0.29678 0.30110 0.31090 0.31763 0.32330 Eigenvalues --- 0.32508 0.33564 0.34307 0.34846 0.34991 Eigenvalues --- 0.35049 0.35291 0.35301 0.35414 0.35444 Eigenvalues --- 0.35458 0.35529 0.35698 0.35925 0.35988 Eigenvalues --- 0.36665 0.37829 0.38881 0.40051 0.42427 Eigenvalues --- 0.42691 0.43821 0.44472 0.44831 0.45818 Eigenvalues --- 0.46583 0.47011 0.47740 0.48732 0.49498 Eigenvalues --- 0.51115 0.51207 0.51559 0.52157 0.53330 Eigenvalues --- 0.54700 0.55280 0.56854 0.58486 0.60680 Eigenvalues --- 0.64249 0.68883 1.29565 Eigenvalue 1 is 3.31D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50230 0.50014 0.47985 0.47770 0.06124 D83 D90 D4 D99 D84 1 0.06072 0.05910 -0.04812 -0.04735 0.03919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.67254203D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33468 0.85028 -0.18496 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039437 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00001 0.00001 3.29514 R2 3.23904 -0.00000 0.00001 -0.00001 -0.00000 3.23903 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00001 0.00001 2.54983 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00001 -0.00001 -0.00001 2.60627 R7 2.56108 0.00000 -0.00000 0.00001 0.00001 2.56110 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00001 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00001 -0.00001 2.49600 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 0.00000 -0.00001 -0.00001 2.74946 R13 2.45747 -0.00000 0.00001 -0.00001 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00001 0.00000 2.06607 R21 2.95000 0.00000 0.00000 0.00003 0.00003 2.95003 R22 2.77735 0.00000 -0.00000 -0.00001 -0.00001 2.77734 R23 2.79950 -0.00000 -0.00001 -0.00001 -0.00002 2.79948 R24 2.78120 -0.00000 -0.00000 -0.00001 -0.00001 2.78119 R25 2.98078 -0.00000 0.00000 0.00002 0.00002 2.98080 R26 2.54476 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74563 -0.00000 -0.00001 -0.00002 -0.00002 2.74560 R29 2.54388 0.00000 0.00001 0.00002 0.00003 2.54390 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00002 0.00002 2.51869 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 -0.00000 2.78779 R37 2.64833 0.00000 0.00000 -0.00001 -0.00000 2.64832 R38 2.64711 0.00000 0.00000 -0.00001 -0.00000 2.64710 R39 2.61845 -0.00000 0.00000 0.00001 0.00001 2.61846 R40 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 0.00000 -0.00001 -0.00001 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00001 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87031 0.00000 -0.00001 0.00002 0.00000 1.87031 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00001 0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09747 -0.00000 0.00001 -0.00002 -0.00001 2.09745 A7 2.27349 0.00000 -0.00001 0.00002 0.00001 2.27350 A8 1.94956 0.00000 -0.00001 0.00001 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00001 -0.00001 1.99857 A10 2.15963 0.00000 0.00000 -0.00001 -0.00001 2.15962 A11 2.12498 0.00000 -0.00000 0.00002 0.00001 2.12500 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00001 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92405 -0.00000 -0.00000 -0.00002 -0.00002 1.92403 A16 1.88822 0.00000 -0.00000 0.00002 0.00001 1.88823 A17 1.90417 0.00000 0.00001 -0.00001 -0.00000 1.90417 A18 1.96320 0.00000 0.00001 -0.00000 0.00001 1.96321 A19 1.87324 -0.00000 -0.00001 0.00001 -0.00000 1.87324 A20 1.91039 -0.00000 0.00000 0.00000 0.00001 1.91040 A21 1.97951 -0.00000 -0.00002 0.00000 -0.00002 1.97949 A22 2.00569 -0.00000 -0.00001 -0.00000 -0.00001 2.00568 A23 2.00206 0.00000 -0.00001 0.00003 0.00002 2.00208 A24 2.11731 0.00000 0.00002 -0.00002 0.00000 2.11731 A25 2.10859 0.00000 0.00002 -0.00000 0.00002 2.10861 A26 2.03185 -0.00000 -0.00001 -0.00003 -0.00003 2.03182 A27 2.14731 0.00000 -0.00002 0.00002 -0.00000 2.14731 A28 1.94763 -0.00000 0.00001 0.00002 0.00002 1.94765 A29 2.07648 0.00000 0.00002 -0.00001 0.00002 2.07649 A30 2.10662 -0.00000 -0.00001 -0.00000 -0.00001 2.10662 A31 2.10007 0.00000 0.00001 0.00000 0.00001 2.10008 A32 2.08541 -0.00000 0.00000 -0.00000 0.00000 2.08541 A33 2.09760 -0.00000 -0.00001 0.00000 -0.00001 2.09759 A34 2.10963 0.00000 -0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 0.00001 0.00001 0.00001 2.07426 A36 2.08177 -0.00000 -0.00000 -0.00001 -0.00001 2.08176 A37 2.01780 0.00000 0.00001 0.00005 0.00006 2.01786 A38 2.06519 -0.00000 -0.00000 -0.00002 -0.00002 2.06516 A39 2.18080 -0.00000 -0.00001 -0.00003 -0.00003 2.18077 A40 2.15299 -0.00000 -0.00001 -0.00007 -0.00008 2.15291 A41 2.06058 0.00000 -0.00001 -0.00002 -0.00003 2.06055 A42 2.12884 -0.00000 0.00000 -0.00003 -0.00003 2.12881 A43 2.08529 0.00000 0.00001 0.00005 0.00007 2.08535 A44 2.18385 0.00000 -0.00000 0.00001 0.00001 2.18387 A45 2.03210 0.00000 -0.00001 -0.00000 -0.00001 2.03209 A46 2.12828 -0.00000 0.00001 -0.00000 0.00001 2.12829 A47 1.93503 0.00000 -0.00001 -0.00000 -0.00002 1.93501 A48 1.94959 -0.00000 0.00001 -0.00001 -0.00000 1.94958 A49 1.99285 -0.00000 0.00000 -0.00001 -0.00000 1.99285 A50 2.19237 0.00000 -0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A52 1.93215 0.00000 -0.00000 0.00001 0.00000 1.93215 A53 2.09990 0.00000 0.00002 0.00000 0.00002 2.09992 A54 2.25114 -0.00000 -0.00002 -0.00001 -0.00002 2.25111 A55 1.99649 -0.00000 0.00001 -0.00001 -0.00000 1.99649 A56 2.07837 -0.00000 0.00001 -0.00000 0.00000 2.07837 A57 2.20832 0.00000 -0.00001 0.00001 -0.00000 2.20831 A58 2.11659 0.00000 -0.00001 0.00001 0.00000 2.11659 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 0.00001 -0.00001 0.00000 2.07913 A61 2.10662 0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 -0.00001 0.00001 -0.00000 2.10129 A63 2.07526 -0.00000 0.00001 -0.00001 0.00001 2.07526 A64 2.08710 0.00000 -0.00000 0.00000 -0.00000 2.08710 A65 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00001 -0.00001 0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00001 0.00000 -0.00000 2.09226 A70 2.08729 -0.00000 -0.00000 0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10619 0.00000 -0.00000 0.00000 -0.00000 2.10619 A74 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14168 0.00000 0.00001 0.00001 0.00002 3.14170 A77 3.14164 0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00858 -0.00000 0.00000 -0.00002 -0.00002 0.00856 D2 3.13761 -0.00000 -0.00000 -0.00005 -0.00005 3.13756 D3 -0.00895 0.00000 -0.00001 0.00001 -0.00000 -0.00896 D4 3.13216 0.00000 -0.00008 0.00003 -0.00005 3.13211 D5 -0.89824 -0.00000 -0.00015 0.00012 -0.00003 -0.89826 D6 1.64399 0.00000 -0.00015 0.00008 -0.00007 1.64392 D7 2.86353 -0.00000 -0.00015 0.00009 -0.00006 2.86346 D8 -0.00672 -0.00000 0.00000 -0.00001 -0.00001 -0.00673 D9 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D10 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D11 -3.13144 -0.00000 -0.00001 0.00003 0.00002 -3.13141 D12 -0.00131 -0.00000 -0.00000 -0.00001 -0.00002 -0.00133 D13 3.13370 0.00000 0.00000 0.00004 0.00004 3.13374 D14 0.00507 0.00000 -0.00000 0.00002 0.00001 0.00508 D15 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 0.00000 0.00001 0.00001 -0.00280 D17 3.13435 0.00000 0.00001 -0.00002 -0.00001 3.13434 D18 -3.13694 -0.00000 -0.00000 -0.00005 -0.00005 -3.13700 D19 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D20 -0.82726 0.00000 0.00014 -0.00013 0.00001 -0.82725 D21 -2.98060 0.00000 0.00013 -0.00012 0.00001 -2.98059 D22 1.22563 -0.00000 0.00012 -0.00013 -0.00000 1.22563 D23 2.30620 0.00000 0.00014 -0.00006 0.00008 2.30628 D24 0.15286 0.00000 0.00014 -0.00006 0.00008 0.15294 D25 -1.92409 0.00000 0.00013 -0.00006 0.00007 -1.92402 D26 -0.00563 0.00000 0.00001 0.00003 0.00003 -0.00559 D27 -3.13540 0.00000 0.00001 0.00006 0.00007 -3.13534 D28 -0.00157 -0.00000 -0.00002 -0.00002 -0.00003 -0.00160 D29 -3.13791 -0.00000 0.00001 -0.00002 -0.00001 -3.13792 D30 1.20805 -0.00000 0.00007 0.00000 0.00007 1.20812 D31 -1.29150 -0.00000 0.00008 0.00004 0.00012 -1.29138 D32 -2.59559 -0.00000 0.00006 0.00005 0.00011 -2.59548 D33 -2.96610 0.00000 0.00007 0.00001 0.00008 -2.96602 D34 0.81754 0.00000 0.00008 0.00005 0.00013 0.81767 D35 -0.48655 -0.00000 0.00006 0.00006 0.00012 -0.48644 D36 -0.86385 0.00000 0.00007 0.00002 0.00009 -0.86377 D37 2.91978 0.00000 0.00008 0.00006 0.00013 2.91992 D38 1.61569 -0.00000 0.00006 0.00007 0.00012 1.61581 D39 -0.03981 0.00000 -0.00004 0.00003 -0.00001 -0.03981 D40 -2.56005 0.00000 -0.00001 0.00002 0.00001 -2.56004 D41 2.45087 -0.00000 -0.00005 -0.00000 -0.00005 2.45082 D42 -0.06937 -0.00000 -0.00002 -0.00002 -0.00004 -0.06940 D43 0.07406 0.00000 0.00001 0.00001 0.00003 0.07409 D44 2.66962 0.00000 0.00002 0.00001 0.00003 2.66965 D45 -2.39757 0.00000 0.00003 -0.00002 0.00000 -2.39757 D46 0.19799 0.00000 0.00003 -0.00002 0.00001 0.19800 D47 -2.86964 0.00000 0.00008 0.00007 0.00015 -2.86948 D48 0.28707 -0.00000 0.00007 0.00005 0.00013 0.28720 D49 -0.28061 0.00000 0.00004 0.00009 0.00013 -0.28048 D50 2.87610 0.00000 0.00004 0.00006 0.00010 2.87620 D51 2.30005 -0.00000 0.00008 0.00010 0.00018 2.30023 D52 -0.82643 -0.00000 0.00007 0.00008 0.00015 -0.82628 D53 0.06128 -0.00000 -0.00011 -0.00014 -0.00025 0.06103 D54 3.06610 -0.00000 -0.00009 -0.00010 -0.00019 3.06591 D55 -2.48509 -0.00000 -0.00008 -0.00013 -0.00021 -2.48531 D56 0.51972 -0.00000 -0.00006 -0.00009 -0.00015 0.51957 D57 1.22843 0.00000 -0.00013 -0.00014 -0.00027 1.22816 D58 -2.04994 -0.00000 -0.00010 -0.00010 -0.00021 -2.05015 D59 -0.20676 -0.00000 -0.00002 -0.00006 -0.00008 -0.20684 D60 -2.55866 -0.00000 -0.00002 -0.00004 -0.00006 -2.55872 D61 2.32188 -0.00000 0.00003 -0.00004 -0.00001 2.32187 D62 -0.03002 -0.00000 0.00002 -0.00002 0.00001 -0.03001 D63 3.13389 0.00000 -0.00001 -0.00001 -0.00002 3.13387 D64 -0.21010 0.00000 -0.00002 -0.00002 -0.00004 -0.21014 D65 -0.02292 0.00000 -0.00000 0.00001 0.00001 -0.02291 D66 2.91627 0.00000 -0.00001 0.00000 -0.00001 2.91626 D67 -2.83401 -0.00000 0.00000 -0.00003 -0.00003 -2.83404 D68 0.50741 0.00000 0.00001 -0.00006 -0.00006 0.50735 D69 0.50585 -0.00000 0.00001 -0.00002 -0.00001 0.50585 D70 -2.43591 0.00000 0.00002 -0.00005 -0.00004 -2.43595 D71 -0.27010 -0.00000 -0.00003 0.00000 -0.00003 -0.27013 D72 2.65666 -0.00000 -0.00003 0.00004 0.00000 2.65667 D73 2.74728 0.00000 0.00008 0.00010 0.00018 2.74745 D74 -0.25200 0.00000 0.00005 0.00006 0.00011 -0.25189 D75 -0.11176 -0.00000 -0.00007 0.00006 -0.00001 -0.11177 D76 3.01657 -0.00000 -0.00007 0.00002 -0.00005 3.01653 D77 1.20786 -0.00000 -0.00006 0.00008 0.00002 1.20788 D78 -1.94699 -0.00000 -0.00007 0.00004 -0.00003 -1.94701 D79 -2.72918 -0.00000 -0.00007 0.00006 -0.00001 -2.72919 D80 0.39915 -0.00000 -0.00007 0.00002 -0.00005 0.39910 D81 0.00799 -0.00000 0.00002 0.00000 0.00002 0.00801 D82 -3.13932 -0.00000 -0.00001 0.00001 0.00000 -3.13932 D83 -3.13307 0.00000 0.00009 -0.00002 0.00008 -3.13300 D84 0.00281 -0.00000 0.00007 -0.00001 0.00005 0.00286 D85 -3.06468 -0.00000 0.00062 -0.00001 0.00061 -3.06407 D86 0.07824 -0.00000 0.00062 -0.00001 0.00061 0.07885 D87 0.08287 -0.00000 0.00065 -0.00001 0.00063 0.08350 D88 -3.05740 0.00000 0.00065 -0.00002 0.00063 -3.05677 D89 -3.13569 0.00000 0.00003 -0.00001 0.00003 -3.13567 D90 0.01121 0.00000 0.00008 -0.00000 0.00007 0.01128 D91 0.00458 -0.00000 0.00003 -0.00001 0.00003 0.00460 D92 -3.13171 -0.00000 0.00008 -0.00000 0.00008 -3.13163 D93 3.13674 -0.00000 -0.00003 0.00001 -0.00002 3.13672 D94 -0.00378 0.00000 -0.00002 0.00000 -0.00002 -0.00380 D95 -0.00355 0.00000 -0.00003 0.00000 -0.00003 -0.00357 D96 3.13911 0.00000 -0.00002 -0.00000 -0.00002 3.13909 D97 -0.00233 0.00000 -0.00002 0.00000 -0.00001 -0.00235 D98 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D99 3.13403 0.00000 -0.00006 -0.00000 -0.00006 3.13397 D100 -0.00502 0.00000 -0.00004 0.00000 -0.00004 -0.00506 D101 -0.00098 0.00000 -0.00001 0.00000 -0.00000 -0.00099 D102 -3.14109 0.00000 0.00000 0.00000 0.00001 -3.14108 D103 3.13808 0.00000 -0.00002 -0.00000 -0.00003 3.13805 D104 -0.00202 0.00000 -0.00001 -0.00000 -0.00002 -0.00204 D105 0.00199 -0.00000 0.00001 -0.00001 0.00001 0.00200 D106 -3.14073 -0.00000 0.00001 -0.00000 0.00001 -3.14072 D107 -3.14109 -0.00000 0.00000 -0.00001 -0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00001 0.00031 D110 3.14082 -0.00000 -0.00001 0.00001 0.00000 3.14082 D111 -3.14015 0.00000 0.00001 -0.00000 0.00001 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002114 0.000006 NO RMS Displacement 0.000394 0.000004 NO Predicted change in Energy=-5.790207D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649086 5.299990 7.297926 2 9 0 -1.111862 7.919376 3.843677 3 9 0 3.888333 9.620435 3.884873 4 8 0 3.115640 5.624245 4.903799 5 1 0 3.256952 5.387576 3.965510 6 7 0 5.254114 7.458841 0.949493 7 7 0 4.347679 6.054542 2.457099 8 7 0 4.950318 7.089255 3.081368 9 7 0 2.054683 7.542545 8.479398 10 7 0 -0.391057 9.414518 15.446058 11 6 0 4.553115 6.322091 1.180070 12 6 0 5.482276 7.915707 2.169176 13 6 0 4.939584 7.173634 4.533829 14 6 0 3.540156 6.926730 5.063334 15 6 0 2.419465 8.005011 4.927839 16 6 0 1.063727 7.508400 4.596239 17 6 0 0.117060 8.358731 4.155580 18 6 0 0.345132 9.790082 4.256409 19 6 0 1.632643 10.179457 4.202626 20 6 0 2.658275 9.344038 4.365705 21 6 0 3.076202 7.577436 6.296769 22 6 0 2.297260 6.917357 7.365204 23 6 0 1.011047 5.521807 8.873228 24 6 0 1.324661 6.764746 9.351559 25 6 0 0.953750 7.318408 10.667692 26 6 0 0.292518 6.537501 11.625277 27 6 0 -0.056552 7.071711 12.855212 28 6 0 0.257874 8.405292 13.143993 29 6 0 0.921293 9.195164 12.198885 30 6 0 1.264703 8.650211 10.970690 31 6 0 -0.101624 8.964259 14.419146 32 1 0 4.184258 5.675397 0.397191 33 1 0 6.010683 8.819125 2.437181 34 1 0 0.834846 6.457634 4.724254 35 1 0 -0.486737 10.425942 4.554270 36 1 0 3.703435 8.371596 6.689459 37 1 0 0.448016 4.732640 9.349540 38 1 0 0.050045 5.501417 11.415953 39 1 0 -0.567796 6.463900 13.593044 40 1 0 1.162455 10.226810 12.429304 41 1 0 1.777957 9.252542 10.230788 42 1 0 5.326324 8.148410 4.819931 43 1 0 5.585062 6.391489 4.942420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139635 0.000000 3 F 5.943854 5.281785 0.000000 4 O 2.826263 4.925774 4.195807 0.000000 5 H 3.701067 5.050879 4.280448 0.977940 0.000000 6 N 7.613112 7.008141 3.892853 4.855446 4.168352 7 N 5.593331 5.933531 3.868479 2.772980 1.977329 8 N 5.646145 6.166055 2.860123 2.972129 2.558301 9 N 2.566990 5.626625 5.365590 4.194092 5.144368 10 N 9.353266 11.720506 12.329501 11.738923 12.701465 11 C 6.848813 6.460502 4.317055 4.052096 3.211235 12 C 6.916603 6.803427 2.896613 4.281346 3.817110 13 C 4.688086 6.136158 2.741005 2.421623 2.518778 14 C 3.349005 4.910619 2.960751 1.379178 1.911652 15 C 3.678034 3.694998 2.419700 2.480581 2.911773 16 C 3.538196 2.338469 3.597935 2.802673 3.115437 17 C 4.645141 1.341851 3.985936 4.126587 4.326986 18 C 5.577818 2.406808 3.566664 5.044702 5.286338 19 C 5.778439 3.573391 2.345551 4.841578 5.065247 20 C 5.096147 4.064002 1.349310 3.786236 4.021462 21 C 2.868054 4.865641 3.263533 2.399349 3.203580 22 C 1.743712 5.002730 4.685173 2.898344 3.849566 23 C 1.714023 5.962505 7.068325 4.494015 5.398871 24 C 2.543260 6.132420 6.679224 4.928582 5.885564 25 C 3.989088 7.155074 7.740655 6.384858 7.345209 26 C 4.700817 8.027151 9.074592 7.347266 8.293505 27 C 6.077139 9.112627 10.125468 8.682334 9.635477 28 C 6.764234 9.413191 10.019387 9.154334 10.116601 29 C 6.302496 8.693149 8.837815 8.413376 9.367042 30 C 4.986073 7.548277 7.617977 7.027773 7.980375 31 C 8.197782 10.674873 11.283671 10.585287 11.547779 32 H 7.361261 6.705415 5.273975 4.631854 3.698058 33 H 7.418536 7.315629 2.691148 4.967166 4.657719 34 H 2.937161 2.588779 4.475673 2.434911 2.754507 35 H 6.193930 2.679291 4.498685 6.012951 6.304520 36 H 3.745042 5.611601 3.075628 3.328967 4.064925 37 H 2.444089 6.550040 8.098697 5.260778 6.107932 38 H 4.422177 8.033425 9.402974 7.198688 8.112109 39 H 6.774788 9.872414 11.138644 9.475003 10.415209 40 H 7.130315 9.176587 8.989182 9.035029 9.972006 41 H 4.923510 7.136075 6.697736 6.582609 7.508601 42 H 5.270298 6.515809 2.260311 3.356422 3.554510 43 H 4.715049 6.956325 3.797813 2.586156 2.717038 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184898 1.350377 0.000000 9 N 8.181860 6.613627 6.142385 0.000000 10 N 15.679383 14.228778 13.668310 7.617105 0.000000 11 C 1.355273 1.320829 2.088359 7.811008 15.411890 12 C 1.322275 2.198669 1.340931 7.190726 14.595139 13 C 3.609396 2.432186 1.454950 4.901659 12.349657 14 C 4.488260 2.864483 2.437859 3.775626 11.377368 15 C 4.915361 3.691463 3.263936 3.600071 10.978100 16 C 5.555229 4.180187 4.192387 4.007752 11.111627 17 C 6.121938 5.108059 5.111348 4.807904 11.351112 18 C 6.361485 5.762999 5.466527 5.080120 11.220128 19 C 5.576709 5.237672 4.670496 5.042043 11.449684 20 C 4.686454 4.161448 3.462229 4.531244 11.492503 21 C 5.775009 4.321913 3.753590 2.410101 9.955212 22 C 7.085022 5.388707 5.041777 1.300435 8.874856 23 C 9.194635 7.251457 7.177771 2.308172 7.766671 24 C 9.301457 7.561522 7.250241 1.377886 6.863519 25 C 10.628088 8.973848 8.577725 2.459862 5.388410 26 C 11.808416 10.036587 9.746687 3.743247 4.831446 27 C 13.042208 11.338105 10.981670 4.881265 3.509006 28 C 13.212268 11.681705 11.180671 5.072603 2.595988 29 C 12.179367 10.793795 10.188082 4.224962 3.509204 30 C 10.851689 9.419313 8.846566 2.838579 4.832663 31 C 14.573324 13.090200 12.553206 6.477001 1.158038 32 H 2.151814 2.100875 3.129001 8.564076 16.167341 33 H 2.153134 3.226283 2.128803 7.334029 14.510949 34 H 5.897556 4.200294 4.476061 4.094647 11.189418 35 H 7.399694 6.846812 6.547097 5.493580 10.939067 36 H 6.015392 4.867922 4.027088 2.570912 9.722684 37 H 10.054429 8.028731 8.069345 3.351729 7.732500 38 H 11.851609 9.951717 9.797918 4.099772 5.634596 39 H 13.955068 12.179439 11.888481 5.847243 3.488703 40 H 12.497575 11.269354 10.562957 4.858303 3.489130 41 H 10.071915 8.789819 8.115287 2.463338 5.650655 42 H 3.932049 3.305300 2.070216 4.945948 12.132850 43 H 4.146352 2.796690 2.086454 5.128228 12.457091 11 12 13 14 15 11 C 0.000000 12 C 2.093151 0.000000 13 C 3.481692 2.537079 0.000000 14 C 4.058498 3.622989 1.516487 0.000000 15 C 4.629304 4.122985 2.682803 1.561089 0.000000 16 C 5.025273 5.057678 3.890788 2.586353 1.481420 17 C 5.716655 5.738259 4.980388 3.819978 2.454092 18 C 6.260826 5.853210 5.294501 4.365558 2.817828 19 C 5.704759 4.907052 4.481130 3.867772 2.423476 20 C 4.782347 3.852252 3.153298 2.666042 1.471740 21 C 5.471542 4.789639 2.596768 1.469706 1.577370 22 C 6.610530 6.175737 3.881267 2.616006 2.671830 23 C 8.507137 8.406364 6.082131 4.783879 4.869912 24 C 8.797277 8.378371 6.037001 4.829445 4.722939 25 C 10.196227 9.648268 7.316564 6.184799 5.963695 26 C 11.282794 10.874322 8.502266 7.331968 7.178661 27 C 12.574573 12.065749 9.706553 8.583164 8.357329 28 C 12.881159 12.164731 9.877768 8.846275 8.505168 29 C 11.952362 11.092098 8.887425 7.932234 7.518583 30 C 10.587258 9.787444 7.557658 6.560864 6.185936 31 C 14.280083 13.503376 11.240089 10.244282 9.867166 32 H 1.080356 3.137478 4.463967 4.873765 5.391508 33 H 3.152777 1.080372 2.872425 4.072019 4.445560 34 H 5.138593 5.500273 4.171066 2.766537 2.224149 35 H 7.323040 6.900657 6.326364 5.359058 3.800851 36 H 5.939343 4.879044 2.758608 2.181418 2.210491 37 H 9.280001 9.329164 7.023083 5.722493 5.843497 38 H 11.212691 10.992762 8.606249 7.387027 7.346955 39 H 13.428542 13.008300 10.625645 9.478683 9.294328 40 H 12.380979 11.369796 9.269687 8.414363 7.923916 41 H 9.909820 8.972106 6.839085 5.934420 5.485356 42 H 4.145103 2.665515 1.087019 2.177647 2.912394 43 H 3.901923 3.166178 1.093316 2.117249 3.553121 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416182 1.452911 0.000000 19 C 2.759193 2.369441 1.346176 0.000000 20 C 2.442396 2.733635 2.358290 1.332832 0.000000 21 C 2.635645 3.735189 4.064187 3.638655 2.650388 22 C 3.088382 4.139144 4.661326 4.591831 3.875062 23 C 4.716138 5.577055 6.322708 6.625301 6.135192 24 C 4.820184 5.567520 6.006054 6.186002 5.769751 25 C 6.075420 6.647549 6.898125 7.102364 6.835468 26 C 7.137561 7.690516 8.054953 8.375890 8.134793 27 C 8.346038 8.796030 9.027198 9.347658 9.198124 28 C 8.632375 8.989636 8.995243 9.218768 9.148853 29 C 7.788817 8.126571 7.985537 8.087954 8.024835 30 C 6.479023 6.917207 6.872152 6.948428 6.785961 31 C 9.998353 10.283738 10.206018 10.433680 10.432304 32 H 5.543430 6.153687 6.823714 6.424845 5.615750 33 H 5.554449 6.156269 6.029163 4.912691 3.902995 34 H 1.082997 2.110160 3.400575 3.841945 3.432897 35 H 3.304202 2.190180 1.088598 2.162448 3.331242 36 H 3.477749 4.391218 4.382925 3.706869 2.727240 37 H 5.538755 6.343128 7.178320 7.586954 7.140647 38 H 7.180809 7.802675 8.350975 8.741897 8.442428 39 H 9.203007 9.650136 9.953375 10.335726 10.190511 40 H 8.291948 8.546173 8.225263 8.240239 8.248539 41 H 5.941405 6.361260 6.167263 6.100739 5.931487 42 H 4.316177 5.255666 5.274933 4.260222 2.958772 43 H 4.670097 5.864146 6.283145 5.524275 4.197169 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613876 2.216945 1.368229 0.000000 25 C 4.865888 3.587797 2.539912 1.475236 0.000000 26 C 6.101095 4.723506 3.020214 2.507340 1.401432 27 C 7.285813 5.975320 4.404334 3.778566 2.422151 28 C 7.450690 6.306144 5.207800 4.267550 2.792423 29 C 6.488116 5.517804 4.955966 3.765223 2.422358 30 C 5.126198 4.131402 3.774996 2.485992 1.400785 31 C 8.831470 7.726743 6.621610 5.705487 4.230372 32 H 6.296869 7.325055 9.051854 9.462805 10.891228 33 H 5.004937 6.456906 8.791551 8.601622 9.775788 34 H 2.958114 3.053624 4.256854 4.663281 6.006623 35 H 4.883116 5.287926 6.704274 6.300754 7.007546 36 H 1.085503 2.132784 4.487660 3.915011 4.949375 37 H 4.931494 3.482855 1.080121 2.213134 2.946097 38 H 6.298692 4.843906 2.718343 2.735391 2.162876 39 H 8.231300 6.870237 5.065268 4.654255 3.406313 40 H 6.949071 6.155109 5.899631 4.635160 3.406705 41 H 4.468548 3.732872 4.043451 2.677247 2.147342 42 H 2.751384 4.143565 6.476873 6.201894 7.348783 43 H 3.087897 4.117774 6.093375 6.142544 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407559 1.400249 0.000000 29 C 2.790619 2.428168 1.399018 0.000000 30 C 2.416024 2.790843 2.407683 1.386855 0.000000 31 C 3.721587 2.455537 1.437950 2.455451 3.722543 32 H 11.914645 13.233912 13.614322 12.740317 11.365394 33 H 11.060033 12.181961 12.161492 11.015178 9.765942 34 H 6.922761 8.202692 8.661309 7.960631 6.634013 35 H 8.107179 8.963346 8.855553 7.870038 6.884127 36 H 6.273800 7.337827 7.316695 6.226745 4.934975 37 H 2.908725 4.244476 5.284165 5.315720 4.317692 38 H 1.084472 2.132757 3.385528 3.875025 3.404197 39 H 2.148875 1.084067 2.156938 3.408940 3.874887 40 H 3.874822 3.409109 2.155684 1.084226 2.150273 41 H 3.394492 3.874151 3.393412 2.147224 1.083368 42 H 8.616668 9.731412 9.749112 8.657306 7.387855 43 H 8.526015 9.741806 9.984995 9.070150 7.752894 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451723 4.168982 0.000000 34 H 10.057389 5.527560 6.131609 0.000000 35 H 9.980011 7.852844 7.019999 4.186041 0.000000 36 H 8.635843 6.862457 4.858554 3.969141 5.131950 37 H 6.626433 9.746427 9.768486 4.951617 7.502137 38 H 4.586223 11.770093 11.276291 6.805079 8.462965 39 H 2.674240 14.047572 13.163462 8.979024 9.869336 40 H 2.674211 13.214325 11.195062 8.583810 8.048332 41 H 4.599813 10.737126 8.879422 6.246830 6.223228 42 H 11.057720 5.194298 2.568210 4.800130 6.248952 43 H 11.347505 4.809797 3.514369 4.755683 7.300289 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627588 2.240416 0.000000 39 H 8.339197 4.694301 2.459232 0.000000 40 H 6.545549 6.338870 4.959201 4.302041 0.000000 41 H 4.126081 4.793209 4.296653 4.958210 2.482239 42 H 2.485702 7.482161 8.851734 10.702604 8.919647 43 H 3.242451 6.968768 8.563601 10.615846 9.503818 41 42 43 41 H 0.000000 42 H 6.564099 0.000000 43 H 7.116636 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278181 0.0637803 0.0619107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423490224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000451 0.000364 -0.000246 Rot= 1.000000 -0.000008 0.000004 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2097 1817. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001353 0.000001208 -0.000002392 2 9 -0.000000505 0.000001773 -0.000000205 3 9 0.000000080 0.000001273 0.000001315 4 8 -0.000001681 -0.000000102 0.000003434 5 1 0.000000255 0.000002238 -0.000001669 6 7 -0.000001277 0.000001509 0.000000154 7 7 -0.000000667 0.000002089 0.000001233 8 7 0.000001876 -0.000001664 -0.000001231 9 7 0.000001146 0.000000094 0.000002187 10 7 -0.000000937 -0.000003803 0.000001625 11 6 0.000004358 0.000005889 -0.000003268 12 6 -0.000000983 0.000002998 -0.000000481 13 6 0.000000479 0.000001188 0.000000521 14 6 0.000001798 0.000000704 -0.000000385 15 6 -0.000001596 0.000001897 0.000002083 16 6 0.000001594 -0.000000708 -0.000000628 17 6 0.000002321 0.000002245 0.000000385 18 6 -0.000001526 0.000003731 0.000000558 19 6 -0.000000470 -0.000002671 0.000003839 20 6 0.000001588 0.000001645 -0.000001780 21 6 -0.000002489 -0.000000133 -0.000000610 22 6 0.000000318 -0.000002546 -0.000001566 23 6 -0.000001303 -0.000001668 0.000000545 24 6 0.000000127 -0.000000491 -0.000002051 25 6 -0.000000637 -0.000002236 -0.000000983 26 6 -0.000001417 -0.000002789 0.000002000 27 6 -0.000000516 -0.000006096 -0.000002620 28 6 -0.000000828 -0.000000666 0.000002276 29 6 0.000000440 -0.000002517 -0.000000599 30 6 0.000000121 0.000001626 0.000001376 31 6 0.000000405 -0.000003071 -0.000002352 32 1 0.000000193 0.000002525 0.000000223 33 1 0.000001063 0.000000903 0.000000218 34 1 -0.000000051 0.000001576 -0.000000390 35 1 0.000000177 0.000000896 0.000000436 36 1 -0.000000307 -0.000000395 -0.000000161 37 1 -0.000000079 -0.000000982 -0.000002160 38 1 -0.000000526 -0.000001535 -0.000000868 39 1 -0.000000703 -0.000002869 -0.000000670 40 1 -0.000000227 -0.000001996 0.000000965 41 1 -0.000000620 -0.000001798 0.000001518 42 1 0.000000561 0.000001062 0.000000133 43 1 -0.000000909 0.000001670 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004026 RMS 0.000000907 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 DE= 5.98D-10 DEPred=-5.79D-10 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.49D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00094 0.00202 0.00252 0.00692 Eigenvalues --- 0.01061 0.01165 0.01469 0.01536 0.01688 Eigenvalues --- 0.01781 0.01840 0.01985 0.02015 0.02039 Eigenvalues --- 0.02059 0.02101 0.02147 0.02158 0.02175 Eigenvalues --- 0.02197 0.02206 0.02212 0.02269 0.02333 Eigenvalues --- 0.02412 0.02499 0.02530 0.02601 0.02711 Eigenvalues --- 0.03165 0.03384 0.04021 0.04992 0.05622 Eigenvalues --- 0.05865 0.05900 0.06633 0.06676 0.07194 Eigenvalues --- 0.07979 0.08182 0.09057 0.09905 0.12047 Eigenvalues --- 0.13179 0.13901 0.15279 0.15750 0.15942 Eigenvalues --- 0.15946 0.15998 0.16005 0.16085 0.16215 Eigenvalues --- 0.16656 0.16834 0.17817 0.19487 0.20876 Eigenvalues --- 0.21907 0.21971 0.22595 0.22851 0.23276 Eigenvalues --- 0.23862 0.23997 0.24521 0.24618 0.24845 Eigenvalues --- 0.25647 0.25904 0.26997 0.27859 0.28426 Eigenvalues --- 0.29253 0.30249 0.30481 0.31089 0.31755 Eigenvalues --- 0.32598 0.33477 0.34246 0.34789 0.34985 Eigenvalues --- 0.35002 0.35261 0.35305 0.35366 0.35437 Eigenvalues --- 0.35460 0.35544 0.35699 0.35930 0.35985 Eigenvalues --- 0.36442 0.37665 0.38613 0.39532 0.42196 Eigenvalues --- 0.42538 0.42803 0.44678 0.45265 0.45806 Eigenvalues --- 0.46702 0.46978 0.47759 0.48261 0.49635 Eigenvalues --- 0.50826 0.51220 0.51834 0.52399 0.53479 Eigenvalues --- 0.54613 0.55298 0.56792 0.58386 0.60639 Eigenvalues --- 0.64288 0.68538 1.29443 Eigenvalue 1 is 2.94D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50466 0.50311 0.48048 0.47893 0.06156 D83 D90 D4 D99 D76 1 0.06135 0.06002 -0.05072 -0.04684 -0.03895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.85777720D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32611 0.37721 0.12655 0.17013 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061556 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 -0.00000 -0.00001 -0.00000 -0.00001 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54983 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00001 -0.00000 0.00000 2.60627 R7 2.56110 -0.00000 -0.00001 -0.00000 -0.00001 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49600 0.00000 0.00001 0.00000 0.00001 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00001 0.00000 0.00001 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95003 0.00000 -0.00002 0.00001 -0.00002 2.95002 R22 2.77734 -0.00000 0.00001 -0.00000 0.00001 2.77735 R23 2.79948 -0.00000 0.00001 -0.00000 0.00001 2.79949 R24 2.78119 -0.00000 0.00001 -0.00000 0.00001 2.78119 R25 2.98080 -0.00000 -0.00001 -0.00000 -0.00001 2.98079 R26 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74560 -0.00000 0.00001 -0.00000 0.00001 2.74562 R29 2.54390 -0.00000 -0.00002 0.00000 -0.00001 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51869 -0.00000 -0.00001 0.00000 -0.00001 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78779 0.00000 0.00001 0.00000 0.00001 2.78780 R37 2.64832 0.00000 0.00001 0.00000 0.00001 2.64833 R38 2.64710 0.00000 0.00001 0.00000 0.00001 2.64711 R39 2.61846 -0.00000 -0.00001 -0.00000 -0.00001 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00001 0.00000 0.00001 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00001 2.71733 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87031 -0.00000 -0.00001 0.00000 -0.00001 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09745 0.00000 0.00001 0.00000 0.00001 2.09747 A7 2.27350 -0.00000 -0.00001 0.00000 -0.00001 2.27349 A8 1.94956 -0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15962 0.00000 0.00001 0.00000 0.00001 2.15963 A11 2.12500 -0.00000 -0.00001 -0.00000 -0.00001 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92403 0.00000 0.00001 0.00000 0.00002 1.92404 A16 1.88823 -0.00000 -0.00001 0.00000 -0.00001 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91040 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97949 0.00000 0.00001 0.00000 0.00001 1.97950 A22 2.00568 -0.00000 0.00001 -0.00000 0.00000 2.00568 A23 2.00208 -0.00000 -0.00001 -0.00000 -0.00002 2.00206 A24 2.11731 0.00000 0.00000 0.00000 0.00000 2.11731 A25 2.10861 0.00000 -0.00001 0.00000 -0.00000 2.10861 A26 2.03182 -0.00000 0.00002 -0.00000 0.00002 2.03184 A27 2.14731 0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94765 -0.00000 -0.00001 0.00000 -0.00001 1.94764 A29 2.07649 -0.00000 -0.00001 0.00000 -0.00001 2.07649 A30 2.10662 0.00000 0.00001 -0.00000 0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 -0.00000 0.00000 0.00000 2.08541 A33 2.09759 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 -0.00000 0.00000 2.10963 A35 2.07426 -0.00000 -0.00001 -0.00000 -0.00001 2.07425 A36 2.08176 0.00000 0.00000 0.00000 0.00001 2.08177 A37 2.01786 -0.00000 -0.00004 0.00000 -0.00004 2.01782 A38 2.06516 0.00000 0.00001 -0.00000 0.00001 2.06518 A39 2.18077 0.00000 0.00002 0.00000 0.00002 2.18079 A40 2.15291 0.00000 0.00005 -0.00000 0.00005 2.15296 A41 2.06055 0.00000 0.00002 -0.00000 0.00002 2.06056 A42 2.12881 0.00000 0.00002 -0.00000 0.00001 2.12883 A43 2.08535 -0.00000 -0.00004 0.00000 -0.00004 2.08531 A44 2.18387 -0.00000 -0.00001 0.00000 -0.00001 2.18386 A45 2.03209 0.00000 0.00001 0.00000 0.00001 2.03210 A46 2.12829 -0.00000 -0.00001 0.00000 -0.00000 2.12828 A47 1.93501 -0.00000 0.00001 -0.00000 0.00001 1.93502 A48 1.94958 0.00000 0.00001 -0.00000 0.00000 1.94959 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09992 -0.00000 -0.00003 0.00000 -0.00003 2.09989 A54 2.25111 0.00000 0.00003 -0.00000 0.00003 2.25114 A55 1.99649 0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 0.00000 -0.00001 0.00000 -0.00001 2.07836 A57 2.20831 -0.00000 0.00001 -0.00000 0.00001 2.20832 A58 2.11659 -0.00000 0.00000 0.00000 0.00001 2.11660 A59 2.08747 0.00000 0.00000 -0.00000 0.00000 2.08747 A60 2.07913 0.00000 -0.00000 -0.00000 -0.00001 2.07912 A61 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A63 2.07526 -0.00000 -0.00001 -0.00000 -0.00001 2.07525 A64 2.08710 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 -0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 0.00000 -0.00000 2.10251 A73 2.10619 -0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A76 3.14170 -0.00000 -0.00001 0.00000 -0.00001 3.14169 A77 3.14163 0.00000 0.00000 0.00000 0.00001 3.14164 D1 0.00856 0.00000 0.00001 -0.00000 0.00001 0.00857 D2 3.13756 0.00000 0.00004 0.00001 0.00005 3.13760 D3 -0.00896 -0.00000 0.00001 0.00000 0.00001 -0.00895 D4 3.13211 -0.00000 0.00010 0.00000 0.00010 3.13220 D5 -0.89826 -0.00000 -0.00003 0.00000 -0.00003 -0.89829 D6 1.64392 0.00000 -0.00001 0.00000 -0.00000 1.64392 D7 2.86346 -0.00000 -0.00001 0.00000 -0.00001 2.86346 D8 -0.00673 0.00000 0.00001 0.00000 0.00001 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13141 -0.00000 -0.00002 -0.00001 -0.00002 -3.13144 D12 -0.00133 0.00000 0.00001 0.00000 0.00001 -0.00131 D13 3.13374 0.00000 -0.00002 -0.00000 -0.00003 3.13371 D14 0.00508 -0.00000 -0.00001 -0.00000 -0.00001 0.00507 D15 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00280 -0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D17 3.13434 0.00000 0.00001 0.00001 0.00002 3.13436 D18 -3.13700 0.00000 0.00003 0.00001 0.00004 -3.13696 D19 0.00014 0.00000 0.00005 0.00001 0.00006 0.00020 D20 -0.82725 0.00000 0.00003 0.00000 0.00004 -0.82721 D21 -2.98059 -0.00000 0.00004 -0.00000 0.00004 -2.98056 D22 1.22563 0.00000 0.00004 -0.00000 0.00004 1.22567 D23 2.30628 0.00000 -0.00001 -0.00001 -0.00001 2.30627 D24 0.15294 -0.00000 -0.00000 -0.00001 -0.00001 0.15293 D25 -1.92402 0.00000 0.00000 -0.00001 -0.00001 -1.92403 D26 -0.00559 -0.00000 -0.00003 0.00000 -0.00003 -0.00563 D27 -3.13534 -0.00000 -0.00006 -0.00001 -0.00007 -3.13540 D28 -0.00160 0.00000 0.00004 0.00000 0.00004 -0.00156 D29 -3.13792 0.00000 -0.00000 0.00001 0.00001 -3.13792 D30 1.20812 0.00000 -0.00003 -0.00000 -0.00003 1.20809 D31 -1.29138 -0.00000 -0.00006 -0.00000 -0.00006 -1.29144 D32 -2.59548 -0.00000 -0.00006 -0.00000 -0.00006 -2.59554 D33 -2.96602 0.00000 -0.00004 0.00000 -0.00004 -2.96605 D34 0.81767 0.00000 -0.00006 0.00000 -0.00006 0.81760 D35 -0.48644 -0.00000 -0.00006 0.00000 -0.00006 -0.48650 D36 -0.86377 -0.00000 -0.00004 -0.00000 -0.00004 -0.86381 D37 2.91992 -0.00000 -0.00007 0.00000 -0.00007 2.91985 D38 1.61581 -0.00000 -0.00007 0.00000 -0.00007 1.61574 D39 -0.03981 -0.00000 0.00000 -0.00001 -0.00001 -0.03982 D40 -2.56004 -0.00000 -0.00001 -0.00001 -0.00002 -2.56005 D41 2.45082 -0.00000 0.00003 -0.00001 0.00002 2.45084 D42 -0.06940 -0.00000 0.00002 -0.00001 0.00001 -0.06939 D43 0.07409 0.00000 -0.00003 0.00001 -0.00002 0.07407 D44 2.66965 0.00000 -0.00002 0.00000 -0.00001 2.66964 D45 -2.39757 -0.00000 -0.00001 0.00001 0.00000 -2.39757 D46 0.19800 -0.00000 -0.00000 0.00000 0.00000 0.19800 D47 -2.86948 -0.00000 -0.00009 0.00000 -0.00008 -2.86957 D48 0.28720 -0.00000 -0.00007 0.00000 -0.00006 0.28713 D49 -0.28048 -0.00000 -0.00008 0.00000 -0.00007 -0.28055 D50 2.87620 -0.00000 -0.00005 0.00000 -0.00005 2.87615 D51 2.30023 0.00000 -0.00010 0.00000 -0.00010 2.30013 D52 -0.82628 0.00000 -0.00008 0.00000 -0.00008 -0.82636 D53 0.06103 -0.00000 0.00015 -0.00001 0.00014 0.06117 D54 3.06591 0.00000 0.00011 -0.00000 0.00011 3.06601 D55 -2.48531 -0.00000 0.00012 -0.00000 0.00012 -2.48519 D56 0.51957 0.00000 0.00009 0.00000 0.00009 0.51966 D57 1.22816 -0.00000 0.00016 -0.00001 0.00015 1.22831 D58 -2.05015 0.00000 0.00012 -0.00000 0.00012 -2.05003 D59 -0.20684 0.00000 0.00005 -0.00001 0.00005 -0.20680 D60 -2.55872 0.00000 0.00004 -0.00000 0.00004 -2.55868 D61 2.32187 0.00000 0.00001 -0.00000 0.00001 2.32188 D62 -0.03001 0.00000 0.00000 -0.00000 0.00000 -0.03001 D63 3.13387 -0.00000 0.00001 0.00000 0.00001 3.13389 D64 -0.21014 -0.00000 0.00002 0.00000 0.00002 -0.21011 D65 -0.02291 -0.00000 -0.00001 0.00000 -0.00001 -0.02292 D66 2.91626 -0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83404 -0.00000 0.00002 -0.00001 0.00001 -2.83403 D68 0.50735 -0.00000 0.00004 -0.00001 0.00003 0.50738 D69 0.50585 -0.00000 0.00001 -0.00001 0.00000 0.50585 D70 -2.43595 -0.00000 0.00003 -0.00001 0.00002 -2.43593 D71 -0.27013 0.00000 0.00001 0.00001 0.00002 -0.27011 D72 2.65667 0.00000 -0.00001 0.00001 0.00000 2.65667 D73 2.74745 -0.00000 -0.00010 -0.00000 -0.00010 2.74735 D74 -0.25189 -0.00000 -0.00006 -0.00001 -0.00007 -0.25195 D75 -0.11177 -0.00000 0.00005 -0.00004 0.00001 -0.11176 D76 3.01653 0.00000 0.00008 -0.00003 0.00005 3.01658 D77 1.20788 -0.00000 0.00004 -0.00004 -0.00000 1.20788 D78 -1.94701 0.00000 0.00006 -0.00003 0.00004 -1.94698 D79 -2.72919 -0.00000 0.00005 -0.00004 0.00001 -2.72918 D80 0.39910 0.00000 0.00008 -0.00003 0.00005 0.39915 D81 0.00801 -0.00000 -0.00003 -0.00000 -0.00003 0.00798 D82 -3.13932 -0.00000 0.00001 -0.00001 0.00001 -3.13931 D83 -3.13300 0.00000 -0.00013 -0.00000 -0.00013 -3.13312 D84 0.00286 -0.00000 -0.00008 -0.00001 -0.00009 0.00277 D85 -3.06407 -0.00000 -0.00103 -0.00001 -0.00104 -3.06511 D86 0.07885 -0.00000 -0.00103 -0.00001 -0.00103 0.07781 D87 0.08350 -0.00000 -0.00108 -0.00000 -0.00108 0.08241 D88 -3.05677 0.00000 -0.00108 0.00000 -0.00108 -3.05784 D89 -3.13567 0.00000 -0.00005 0.00000 -0.00005 -3.13572 D90 0.01128 -0.00000 -0.00013 0.00000 -0.00013 0.01116 D91 0.00460 0.00000 -0.00006 0.00000 -0.00006 0.00455 D92 -3.13163 -0.00000 -0.00013 -0.00000 -0.00013 -3.13176 D93 3.13672 -0.00000 0.00004 -0.00000 0.00004 3.13676 D94 -0.00380 -0.00000 0.00004 -0.00000 0.00003 -0.00377 D95 -0.00357 0.00000 0.00005 0.00000 0.00005 -0.00353 D96 3.13909 -0.00000 0.00004 0.00000 0.00004 3.13913 D97 -0.00235 -0.00000 0.00003 -0.00000 0.00003 -0.00232 D98 -3.14137 -0.00000 -0.00001 -0.00000 -0.00001 -3.14138 D99 3.13397 0.00000 0.00010 0.00000 0.00010 3.13407 D100 -0.00506 0.00000 0.00007 0.00000 0.00007 -0.00499 D101 -0.00099 -0.00000 0.00001 -0.00000 0.00001 -0.00098 D102 -3.14108 -0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D103 3.13805 0.00000 0.00005 0.00000 0.00005 3.13810 D104 -0.00204 0.00000 0.00003 0.00000 0.00003 -0.00201 D105 0.00200 0.00000 -0.00002 0.00000 -0.00002 0.00198 D106 -3.14072 0.00000 -0.00002 -0.00000 -0.00002 -3.14074 D107 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 -0.00001 -0.00000 -0.00001 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 -0.00001 0.00000 -0.00001 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003498 0.000006 NO RMS Displacement 0.000616 0.000004 NO Predicted change in Energy=-9.389283D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649490 5.299916 7.298030 2 9 0 -1.112008 7.918889 3.843958 3 9 0 3.887952 9.620500 3.884574 4 8 0 3.115896 5.624280 4.903884 5 1 0 3.257192 5.387584 3.965599 6 7 0 5.254042 7.458895 0.949395 7 7 0 4.347838 6.054569 2.457118 8 7 0 4.950354 7.089401 3.081304 9 7 0 2.054752 7.542585 8.479394 10 7 0 -0.391126 9.414582 15.445993 11 6 0 4.553212 6.322065 1.180065 12 6 0 5.482170 7.915871 2.169043 13 6 0 4.939620 7.173907 4.533762 14 6 0 3.540242 6.926834 5.063323 15 6 0 2.419404 8.004952 4.927829 16 6 0 1.063700 7.508167 4.596321 17 6 0 0.116888 8.358389 4.155764 18 6 0 0.344786 9.789775 4.256591 19 6 0 1.632248 10.179269 4.202687 20 6 0 2.658009 9.343989 4.365626 21 6 0 3.076243 7.577529 6.296752 22 6 0 2.297427 6.917376 7.365232 23 6 0 1.011389 5.521724 8.873311 24 6 0 1.324802 6.764741 9.351576 25 6 0 0.953795 7.318431 10.667674 26 6 0 0.291531 6.537866 11.624830 27 6 0 -0.057560 7.072086 12.854750 28 6 0 0.257854 8.405348 13.143948 29 6 0 0.922265 9.194887 12.199259 30 6 0 1.265698 8.649924 10.971077 31 6 0 -0.101670 8.964326 14.419086 32 1 0 4.184421 5.675264 0.397243 33 1 0 6.010474 8.819370 2.436973 34 1 0 0.834963 6.457372 4.724341 35 1 0 -0.487125 10.425531 4.554553 36 1 0 3.703378 8.371789 6.689393 37 1 0 0.448544 4.732452 9.349665 38 1 0 0.048194 5.502058 11.415155 39 1 0 -0.569612 6.464543 13.592242 40 1 0 1.164176 10.226288 12.429994 41 1 0 1.779713 9.252001 10.231501 42 1 0 5.326214 8.148771 4.819766 43 1 0 5.585226 6.391904 4.942418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139601 0.000000 3 F 5.943891 5.281736 0.000000 4 O 2.826216 4.925835 4.195812 0.000000 5 H 3.701012 5.050962 4.280420 0.977941 0.000000 6 N 7.613091 7.008330 3.892816 4.855457 4.168359 7 N 5.593301 5.933711 3.868461 2.772993 1.977344 8 N 5.646126 6.166192 2.860140 2.972139 2.558310 9 N 2.566987 5.626477 5.365699 4.194067 5.144341 10 N 9.353282 11.720238 12.329612 11.738895 12.701433 11 C 6.848788 6.460720 4.317015 4.052112 3.211249 12 C 6.916586 6.803568 2.896608 4.281354 3.817115 13 C 4.688067 6.136207 2.741034 2.421632 2.518793 14 C 3.348988 4.910647 2.960775 1.379180 1.911650 15 C 3.678021 3.695004 2.419713 2.480579 2.911767 16 C 3.538185 2.338471 3.597907 2.802701 3.115460 17 C 4.645100 1.341852 3.985900 4.126631 4.327049 18 C 5.577763 2.406809 3.566662 5.044739 5.286404 19 C 5.778367 3.573365 2.345554 4.841571 5.065263 20 C 5.096139 4.063997 1.349307 3.786241 4.021465 21 C 2.868049 4.865611 3.263618 2.399340 3.203572 22 C 1.743707 5.002664 4.685257 2.898314 3.849535 23 C 1.714024 5.962348 7.068385 4.493976 5.398820 24 C 2.543262 6.132206 6.679312 4.928553 5.885528 25 C 3.989096 7.154802 7.740752 6.384834 7.345176 26 C 4.700826 8.026151 9.074604 7.347298 8.293498 27 C 6.077148 9.111712 10.125489 8.682352 9.635462 28 C 6.764252 9.412915 10.019492 9.154311 10.116572 29 C 6.302515 8.693532 8.838011 8.413308 9.366996 30 C 4.986092 7.548756 7.618186 7.027701 7.980328 31 C 8.197798 10.674598 11.283775 10.585259 11.547746 32 H 7.361224 6.705659 5.273923 4.631863 3.698064 33 H 7.418532 7.315752 2.691181 4.967175 4.657726 34 H 2.937181 2.588784 4.475638 2.434941 2.754511 35 H 6.193845 2.679305 4.498694 6.012970 6.304576 36 H 3.745036 5.611556 3.075769 3.328961 4.064924 37 H 2.444073 6.549925 8.098751 5.260712 6.107853 38 H 4.422186 8.031822 9.402923 7.198777 8.112131 39 H 6.774797 9.871087 11.138616 9.475051 10.415207 40 H 7.130337 9.177424 8.989445 9.034933 9.971948 41 H 4.923533 7.137222 6.698055 6.582495 7.508541 42 H 5.270301 6.515807 2.260346 3.356432 3.554519 43 H 4.715015 6.956382 3.797842 2.586179 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613641 6.142415 0.000000 10 N 15.679413 14.228786 13.668336 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411907 12 C 1.322275 2.198668 1.340933 7.190763 14.595175 13 C 3.609400 2.432196 1.454954 4.901673 12.349667 14 C 4.488274 2.864501 2.437876 3.775629 11.377363 15 C 4.915414 3.691513 3.263984 3.600051 10.978065 16 C 5.555309 4.180275 4.192459 4.007696 11.111540 17 C 6.122111 5.108221 5.111475 4.807768 11.350899 18 C 6.361709 5.763184 5.466679 5.079952 11.219852 19 C 5.576893 5.237804 4.670611 5.041908 11.449486 20 C 4.686534 4.161516 3.462296 4.531232 11.492465 21 C 5.775041 4.321938 3.753620 2.410102 9.955201 22 C 7.085039 5.388711 5.041790 1.300436 8.874855 23 C 9.194627 7.251437 7.177770 2.308172 7.766695 24 C 9.301474 7.561524 7.250265 1.377886 6.863526 25 C 10.628113 8.973857 8.577758 2.459861 5.388413 26 C 11.808459 10.036640 9.746827 3.743283 4.831440 27 C 13.042247 11.338149 10.981791 4.881287 3.509002 28 C 13.212297 11.681715 11.180701 5.072599 2.595985 29 C 12.179384 10.793770 10.188016 4.224929 3.509208 30 C 10.851707 9.419286 8.846492 2.838536 4.832664 31 C 14.573350 13.090206 12.553230 6.476993 1.158039 32 H 2.151813 2.100871 3.128997 8.564085 16.167344 33 H 2.153130 3.226282 2.128805 7.334083 14.511008 34 H 5.897586 4.200338 4.476100 4.094630 11.189380 35 H 7.399938 6.847000 6.547243 5.493350 10.938680 36 H 6.015439 4.867955 4.027129 2.570925 9.722676 37 H 10.054394 8.028679 8.069315 3.351734 7.732568 38 H 11.851675 9.951816 9.798158 4.099844 5.634581 39 H 13.955116 12.179507 11.888662 5.847279 3.488693 40 H 12.497584 11.269303 10.562821 4.858253 3.489138 41 H 10.071925 8.789759 8.115116 2.463255 5.650656 42 H 3.932036 3.305300 2.070213 4.945989 12.132888 43 H 4.146370 2.796720 2.086459 5.128208 12.457065 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058516 3.623001 1.516489 0.000000 15 C 4.629362 4.123030 2.682800 1.561081 0.000000 16 C 5.025370 5.057744 3.890809 2.586367 1.481426 17 C 5.716850 5.738391 4.980424 3.819995 2.454095 18 C 6.261061 5.853383 5.294534 4.365568 2.817835 19 C 5.704937 4.907197 4.481130 3.867747 2.423448 20 C 4.782429 3.852322 3.153296 2.666037 1.471743 21 C 5.471574 4.789670 2.596770 1.469709 1.577364 22 C 6.610542 6.175756 3.881265 2.616001 2.671822 23 C 8.507120 8.406368 6.082137 4.783873 4.869882 24 C 8.797284 8.378400 6.037024 4.829447 4.722903 25 C 10.196239 9.648307 7.316595 6.184804 5.963651 26 C 11.282802 10.874444 8.502500 7.332038 7.178439 27 C 12.574578 12.065857 9.706750 8.583216 8.357132 28 C 12.881176 12.164769 9.877787 8.846275 8.505129 29 C 11.952387 11.092063 8.887258 7.932178 7.518714 30 C 10.587285 9.787404 7.557470 6.560803 6.186103 31 C 14.280097 13.503410 11.240099 10.244276 9.867125 32 H 1.080355 3.137475 4.463972 4.873776 5.391562 33 H 3.152771 1.080372 2.872421 4.072033 4.445608 34 H 5.138637 5.500300 4.171086 2.766557 2.224155 35 H 7.323292 6.900836 6.326377 5.359049 3.800848 36 H 5.939384 4.879090 2.758615 2.181424 2.210490 37 H 9.279954 9.329141 7.023061 5.722468 5.843473 38 H 11.212702 10.992961 8.606666 7.387162 7.346599 39 H 13.428544 13.008455 10.625954 9.478770 9.294037 40 H 12.381011 11.369705 9.269384 8.414269 7.924165 41 H 9.909860 8.971993 6.838692 5.934300 5.485733 42 H 4.145095 2.665501 1.087020 2.177647 2.912371 43 H 3.901953 3.166181 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332827 0.000000 21 C 2.635641 3.735151 4.064130 3.638582 2.650387 22 C 3.088363 4.139076 4.661238 4.591742 3.875063 23 C 4.716072 5.576921 6.322556 6.625172 6.135168 24 C 4.820094 5.567336 6.005842 6.185837 5.769720 25 C 6.075311 6.647323 6.897857 7.102165 6.835426 26 C 7.137063 7.689717 8.054110 8.375293 8.134531 27 C 8.345600 8.795303 9.026409 9.347097 9.197885 28 C 8.632280 8.989412 8.994961 9.218563 9.148811 29 C 7.789076 8.126880 7.985823 8.088155 8.025014 30 C 6.479346 6.917604 6.872530 6.948695 6.786180 31 C 9.998260 10.283516 10.205734 10.433473 10.432259 32 H 5.543526 6.153898 6.823970 6.425033 5.615829 33 H 5.554512 6.156387 6.029322 4.912834 3.903069 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477742 4.391169 4.382848 3.706787 2.727245 37 H 5.538709 6.343030 7.178210 7.586854 7.140635 38 H 7.179988 7.801417 8.349703 8.741009 8.442005 39 H 9.202362 9.649096 9.952270 10.334947 10.190152 40 H 8.292448 8.546856 8.225963 8.240745 8.248880 41 H 5.942127 6.362241 6.168287 6.101489 5.931977 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475240 0.000000 26 C 6.101142 4.723538 3.020198 2.507350 1.401436 27 C 7.285844 5.975341 4.404331 3.778572 2.422153 28 C 7.450685 6.306146 5.207826 4.267559 2.792429 29 C 6.488071 5.517785 4.956007 3.765229 2.422362 30 C 5.126151 4.131380 3.775040 2.485999 1.400789 31 C 8.831458 7.726741 6.621634 5.705493 4.230375 32 H 6.296894 7.325057 9.051819 9.462793 10.891221 33 H 5.004975 6.456937 8.791573 8.601672 9.775851 34 H 2.958135 3.053639 4.256819 4.663231 6.006559 35 H 4.883028 5.287797 6.704068 6.300468 7.007180 36 H 1.085502 2.132786 4.487669 3.915029 4.949393 37 H 4.931485 3.482849 1.080120 2.213149 2.946135 38 H 6.298787 4.843971 2.718291 2.735408 2.162881 39 H 8.231353 6.870271 5.065253 4.654264 3.406317 40 H 6.948998 6.155076 5.899683 4.635166 3.406709 41 H 4.468455 3.732826 4.043509 2.677251 2.147342 42 H 2.751395 4.143583 6.476906 6.201947 7.348846 43 H 3.087867 4.117739 6.093367 6.142548 7.422072 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914586 13.233857 13.614322 12.740369 11.365452 33 H 11.060211 12.182122 12.161553 11.015131 9.765887 34 H 6.922322 8.202318 8.661262 7.960906 6.634344 35 H 8.106112 8.962332 8.855159 7.870350 6.884544 36 H 6.273955 7.337950 7.316696 6.226613 4.934821 37 H 2.908702 4.244484 5.284232 5.315819 4.317789 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616957 9.731661 9.749160 8.657139 7.387664 43 H 8.526379 9.742108 9.984986 9.069822 7.752529 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057345 5.527598 6.131640 0.000000 35 H 9.979615 7.853126 7.020163 4.186052 0.000000 36 H 8.635835 6.862492 4.858610 3.969160 5.131833 37 H 6.626501 9.746360 9.768484 4.951595 7.501982 38 H 4.586214 11.769994 11.276573 6.804310 8.461384 39 H 2.674239 14.047484 13.163691 8.978450 9.867931 40 H 2.674211 13.214416 11.194931 8.584299 8.049165 41 H 4.599808 10.737238 8.879255 6.247504 6.224425 42 H 11.057757 5.194289 2.568193 4.800133 6.248910 43 H 11.347483 4.809828 3.514354 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627862 2.240273 0.000000 39 H 8.339386 4.694278 2.459222 0.000000 40 H 6.545320 6.338989 4.959200 4.302042 0.000000 41 H 4.125747 4.793325 4.296658 4.958208 2.482235 42 H 2.485727 7.482171 8.852217 10.702978 8.919316 43 H 3.242409 6.968724 8.564279 10.616344 9.503261 41 42 43 41 H 0.000000 42 H 6.563662 0.000000 43 H 7.115931 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423908920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000823 -0.000620 0.000413 Rot= 1.000000 0.000013 -0.000005 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2216 164. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000000100 -0.000000712 2 9 0.000000167 0.000001373 -0.000000148 3 9 0.000000231 0.000001137 0.000001041 4 8 -0.000000155 0.000000521 -0.000001042 5 1 0.000000190 0.000001354 -0.000000602 6 7 0.000000595 0.000002562 0.000000074 7 7 0.000000300 0.000001859 -0.000000658 8 7 0.000000362 0.000001907 -0.000000083 9 7 0.000000087 -0.000000951 -0.000000445 10 7 -0.000000624 -0.000003749 0.000000546 11 6 0.000000141 0.000002006 -0.000000224 12 6 0.000000128 0.000002165 0.000000954 13 6 0.000000196 0.000000987 -0.000000166 14 6 0.000000789 0.000001318 -0.000000494 15 6 -0.000000149 0.000000281 0.000000438 16 6 0.000000368 0.000001164 -0.000000131 17 6 0.000000159 0.000001258 0.000000228 18 6 0.000000422 0.000001134 0.000000820 19 6 0.000000536 0.000000973 0.000001261 20 6 0.000000098 0.000001564 0.000000602 21 6 -0.000000145 0.000000158 -0.000000095 22 6 0.000000080 0.000000332 -0.000000114 23 6 -0.000000199 -0.000000834 -0.000001415 24 6 -0.000000363 -0.000001123 -0.000000007 25 6 -0.000000218 -0.000001656 -0.000000478 26 6 -0.000000327 -0.000001896 -0.000000682 27 6 -0.000000477 -0.000002649 -0.000000561 28 6 -0.000000504 -0.000002511 0.000000355 29 6 -0.000000352 -0.000002281 0.000000716 30 6 -0.000000355 -0.000001678 0.000000519 31 6 -0.000000455 -0.000003095 0.000000316 32 1 0.000000430 0.000002734 -0.000000675 33 1 0.000000453 0.000001791 0.000000808 34 1 0.000000120 0.000000951 -0.000000586 35 1 0.000000185 0.000001125 0.000000976 36 1 0.000000074 -0.000000011 0.000000466 37 1 -0.000000159 -0.000001135 -0.000001443 38 1 -0.000000493 -0.000001853 -0.000000787 39 1 -0.000000526 -0.000002865 -0.000000692 40 1 -0.000000375 -0.000002363 0.000001017 41 1 -0.000000238 -0.000001444 0.000000728 42 1 0.000000170 0.000000757 0.000000544 43 1 0.000000121 0.000000783 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000120 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -7.98D-10 DEPred=-9.39D-10 R= 8.50D-01 Trust test= 8.50D-01 RLast= 2.19D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00147 0.00242 0.00277 0.00722 Eigenvalues --- 0.01025 0.01187 0.01416 0.01517 0.01718 Eigenvalues --- 0.01767 0.01834 0.01988 0.02002 0.02022 Eigenvalues --- 0.02054 0.02101 0.02147 0.02156 0.02173 Eigenvalues --- 0.02194 0.02205 0.02207 0.02275 0.02319 Eigenvalues --- 0.02426 0.02483 0.02522 0.02565 0.02706 Eigenvalues --- 0.03114 0.03364 0.03960 0.04985 0.05613 Eigenvalues --- 0.05830 0.05889 0.06547 0.06648 0.07217 Eigenvalues --- 0.08072 0.08306 0.08879 0.10090 0.11504 Eigenvalues --- 0.13109 0.13662 0.15234 0.15704 0.15927 Eigenvalues --- 0.15940 0.15990 0.16001 0.16018 0.16246 Eigenvalues --- 0.16677 0.16728 0.17849 0.19685 0.20875 Eigenvalues --- 0.21706 0.22042 0.22609 0.22796 0.23534 Eigenvalues --- 0.23736 0.23977 0.24488 0.24648 0.24819 Eigenvalues --- 0.25555 0.25978 0.27504 0.27743 0.28763 Eigenvalues --- 0.29067 0.30200 0.30592 0.31628 0.32273 Eigenvalues --- 0.32623 0.33433 0.34158 0.34728 0.34985 Eigenvalues --- 0.35046 0.35283 0.35306 0.35419 0.35446 Eigenvalues --- 0.35458 0.35533 0.35693 0.35917 0.35988 Eigenvalues --- 0.36422 0.37733 0.39456 0.39631 0.42453 Eigenvalues --- 0.42556 0.43469 0.44765 0.45774 0.46029 Eigenvalues --- 0.46826 0.47210 0.47928 0.49039 0.49172 Eigenvalues --- 0.50014 0.51151 0.51812 0.52245 0.53356 Eigenvalues --- 0.54779 0.55242 0.56786 0.58528 0.60976 Eigenvalues --- 0.64181 0.68228 1.29490 Eigenvalue 1 is 6.55D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50403 0.50211 0.47886 0.47694 0.06176 D92 D90 D4 D99 D76 1 0.06167 0.05977 -0.05020 -0.04768 -0.04550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.07939496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72688 0.27312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017036 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 0.00000 -0.00001 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 0.00000 -0.00000 0.00000 2.98079 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09747 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 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0.00004 0.01120 D91 0.00455 -0.00000 0.00002 0.00000 0.00002 0.00457 D92 -3.13176 0.00000 0.00004 0.00000 0.00004 -3.13173 D93 3.13676 -0.00000 -0.00001 -0.00000 -0.00001 3.13675 D94 -0.00377 -0.00000 -0.00001 -0.00000 -0.00001 -0.00378 D95 -0.00353 0.00000 -0.00001 -0.00000 -0.00001 -0.00354 D96 3.13913 0.00000 -0.00001 -0.00000 -0.00001 3.13912 D97 -0.00232 0.00000 -0.00001 -0.00000 -0.00001 -0.00233 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00003 -0.00000 -0.00003 3.13404 D100 -0.00499 0.00000 -0.00002 -0.00000 -0.00002 -0.00501 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13810 -0.00000 -0.00001 -0.00000 -0.00001 3.13809 D104 -0.00201 -0.00000 -0.00001 -0.00000 -0.00001 -0.00202 D105 0.00198 0.00000 0.00001 0.00000 0.00001 0.00199 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000981 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-2.173527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649353 5.299959 7.297980 2 9 0 -1.111983 7.919034 3.843911 3 9 0 3.888030 9.620482 3.884600 4 8 0 3.115834 5.624276 4.903869 5 1 0 3.257132 5.387584 3.965583 6 7 0 5.254082 7.458847 0.949418 7 7 0 4.347813 6.054543 2.457122 8 7 0 4.950359 7.089351 3.081321 9 7 0 2.054746 7.542577 8.479396 10 7 0 -0.391107 9.414546 15.446014 11 6 0 4.553211 6.322039 1.180072 12 6 0 5.482213 7.915808 2.169071 13 6 0 4.939613 7.173848 4.533779 14 6 0 3.540221 6.926816 5.063321 15 6 0 2.419419 8.004969 4.927823 16 6 0 1.063704 7.508232 4.596293 17 6 0 0.116924 8.358490 4.155737 18 6 0 0.344866 9.789868 4.256586 19 6 0 1.632341 10.179321 4.202704 20 6 0 2.658073 9.344006 4.365639 21 6 0 3.076229 7.577515 6.296751 22 6 0 2.297381 6.917381 7.365218 23 6 0 1.011271 5.521763 8.873269 24 6 0 1.324762 6.764748 9.351564 25 6 0 0.953785 7.318426 10.667675 26 6 0 0.291809 6.537762 11.624948 27 6 0 -0.057277 7.071976 12.854873 28 6 0 0.257862 8.405327 13.143960 29 6 0 0.921998 9.194962 12.199157 30 6 0 1.265424 8.650005 10.970970 31 6 0 -0.101655 8.964297 14.419103 32 1 0 4.184405 5.675255 0.397244 33 1 0 6.010549 8.819286 2.437011 34 1 0 0.834931 6.457442 4.724295 35 1 0 -0.487029 10.425646 4.554544 36 1 0 3.703386 8.371751 6.689405 37 1 0 0.448361 4.732524 9.349601 38 1 0 0.048713 5.501878 11.415370 39 1 0 -0.569104 6.464356 13.592459 40 1 0 1.163701 10.226430 12.429807 41 1 0 1.779228 9.252155 10.231305 42 1 0 5.326235 8.148698 4.819794 43 1 0 5.585189 6.391821 4.942438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139565 0.000000 3 F 5.943884 5.281733 0.000000 4 O 2.826220 4.925836 4.195814 0.000000 5 H 3.701014 5.050962 4.280422 0.977941 0.000000 6 N 7.613089 7.008327 3.892822 4.855454 4.168356 7 N 5.593299 5.933707 3.868464 2.772990 1.977340 8 N 5.646130 6.166190 2.860144 2.972138 2.558309 9 N 2.566987 5.626510 5.365703 4.194065 5.144340 10 N 9.353275 11.720283 12.329628 11.738893 12.701432 11 C 6.848783 6.460716 4.317020 4.052109 3.211245 12 C 6.916589 6.803567 2.896615 4.281354 3.817114 13 C 4.688079 6.136207 2.741036 2.421633 2.518794 14 C 3.348992 4.910647 2.960775 1.379180 1.911649 15 C 3.678006 3.695004 2.419713 2.480578 2.911765 16 C 3.538160 2.338472 3.597905 2.802701 3.115457 17 C 4.645067 1.341852 3.985898 4.126632 4.327049 18 C 5.577729 2.406808 3.566661 5.044740 5.286405 19 C 5.778339 3.573365 2.345554 4.841572 5.065266 20 C 5.096122 4.063996 1.349307 3.786242 4.021466 21 C 2.868048 4.865612 3.263618 2.399339 3.203571 22 C 1.743707 5.002667 4.685256 2.898314 3.849535 23 C 1.714024 5.962345 7.068383 4.493977 5.398821 24 C 2.543261 6.132238 6.679315 4.928551 5.885527 25 C 3.989093 7.154850 7.740759 6.384830 7.345175 26 C 4.700823 8.026399 9.074633 7.347278 8.293487 27 C 6.077145 9.111935 10.125519 8.682335 9.635453 28 C 6.764247 9.412963 10.019504 9.154308 10.116570 29 C 6.302510 8.693400 8.838001 8.413319 9.367001 30 C 4.986087 7.548599 7.618170 7.027714 7.980334 31 C 8.197792 10.674644 11.283789 10.585256 11.547744 32 H 7.361216 6.705653 5.273927 4.631858 3.698058 33 H 7.418538 7.315755 2.691193 4.967177 4.657726 34 H 2.937160 2.588784 4.475636 2.434940 2.754505 35 H 6.193807 2.679304 4.498694 6.012969 6.304576 36 H 3.745040 5.611557 3.075769 3.328960 4.064923 37 H 2.444077 6.549896 8.098746 5.260719 6.107859 38 H 4.422184 8.032238 9.402965 7.198740 8.112110 39 H 6.774794 9.871423 11.138658 9.475025 10.415194 40 H 7.130331 9.177168 8.989421 9.034954 9.971959 41 H 4.923527 7.136884 6.698013 6.582522 7.508554 42 H 5.270311 6.515807 2.260347 3.356433 3.554519 43 H 4.715035 6.956382 3.797844 2.586180 2.717091 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613637 6.142410 0.000000 10 N 15.679421 14.228784 13.668337 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411910 12 C 1.322275 2.198669 1.340933 7.190761 14.595182 13 C 3.609399 2.432195 1.454953 4.901665 12.349664 14 C 4.488272 2.864497 2.437875 3.775628 11.377366 15 C 4.915412 3.691508 3.263982 3.600064 10.978083 16 C 5.555305 4.180268 4.192456 4.007722 11.111569 17 C 6.122111 5.108218 5.111475 4.807796 11.350935 18 C 6.361716 5.763185 5.466681 5.079974 11.219886 19 C 5.576904 5.237808 4.670616 5.041919 11.449509 20 C 4.686540 4.161517 3.462299 4.531242 11.492484 21 C 5.775041 4.321934 3.753619 2.410102 9.955206 22 C 7.085038 5.388708 5.041789 1.300437 8.874856 23 C 9.194626 7.251435 7.177771 2.308173 7.766686 24 C 9.301473 7.561519 7.250260 1.377886 6.863523 25 C 10.628114 8.973851 8.577753 2.459862 5.388412 26 C 11.808451 10.036619 9.746790 3.743274 4.831439 27 C 13.042242 11.338131 10.981759 4.881281 3.509001 28 C 13.212301 11.681712 11.180698 5.072601 2.595985 29 C 12.179396 10.793780 10.188043 4.224940 3.509208 30 C 10.851717 9.419297 8.846521 2.838550 4.832664 31 C 14.573357 13.090203 12.553229 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167347 33 H 2.153131 3.226282 2.128805 7.334084 14.511020 34 H 5.897576 4.200326 4.476094 4.094661 11.189410 35 H 7.399945 6.847000 6.547246 5.493375 10.938723 36 H 6.015439 4.867952 4.027128 2.570917 9.722680 37 H 10.054396 8.028682 8.069322 3.351734 7.732547 38 H 11.851656 9.951779 9.798090 4.099824 5.634582 39 H 13.955107 12.179481 11.888613 5.847269 3.488691 40 H 12.497603 11.269324 10.562870 4.858268 3.489139 41 H 10.071942 8.789783 8.115175 2.463281 5.650656 42 H 3.932036 3.305300 2.070214 4.945980 12.132886 43 H 4.146370 2.796721 2.086460 5.128191 12.457050 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.623000 1.516489 0.000000 15 C 4.629358 4.123030 2.682799 1.561080 0.000000 16 C 5.025363 5.057742 3.890809 2.586367 1.481426 17 C 5.716848 5.738392 4.980424 3.819995 2.454095 18 C 6.261065 5.853388 5.294535 4.365568 2.817835 19 C 5.704946 4.907206 4.481131 3.867746 2.423448 20 C 4.782433 3.852328 3.153297 2.666037 1.471743 21 C 5.471571 4.789670 2.596770 1.469709 1.577364 22 C 6.610539 6.175756 3.881265 2.616002 2.671823 23 C 8.507117 8.406369 6.082140 4.783874 4.869880 24 C 8.797281 8.378398 6.037017 4.829446 4.722913 25 C 10.196237 9.648306 7.316585 6.184803 5.963667 26 C 11.282798 10.874417 8.502434 7.332018 7.178503 27 C 12.574577 12.065835 9.706694 8.583201 8.357190 28 C 12.881177 12.164772 9.877781 8.846275 8.505146 29 C 11.952390 11.092089 8.887303 7.932196 7.518687 30 C 10.587287 9.787430 7.557522 6.560822 6.186064 31 C 14.280099 13.503414 11.240095 10.244278 9.867143 32 H 1.080356 3.137476 4.463971 4.873772 5.391558 33 H 3.152772 1.080372 2.872421 4.072035 4.445612 34 H 5.138623 5.500294 4.171085 2.766558 2.224155 35 H 7.323296 6.900842 6.326378 5.359049 3.800849 36 H 5.939383 4.879091 2.758614 2.181423 2.210491 37 H 9.279954 9.329147 7.023073 5.722474 5.843465 38 H 11.212693 10.992908 8.606549 7.387123 7.346698 39 H 13.428541 13.008419 10.625866 9.478745 9.294120 40 H 12.381017 11.369751 9.269468 8.414298 7.924107 41 H 9.909863 8.972043 6.838802 5.934337 5.485639 42 H 4.145096 2.665502 1.087020 2.177647 2.912371 43 H 3.901953 3.166181 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735151 4.064126 3.638577 2.650384 22 C 3.088367 4.139078 4.661234 4.591735 3.875060 23 C 4.716071 5.576915 6.322545 6.625160 6.135163 24 C 4.820117 5.567361 6.005860 6.185845 5.769726 25 C 6.075343 6.647361 6.897889 7.102184 6.835439 26 C 7.137201 7.689912 8.054302 8.375422 8.134604 27 C 8.345721 8.795478 9.026583 9.347216 9.197953 28 C 8.632310 8.989450 8.994996 9.218585 9.148828 29 C 7.789010 8.126773 7.985702 8.088067 8.024972 30 C 6.479262 6.917473 6.872385 6.948587 6.786126 31 C 9.998289 10.283553 10.205768 10.433496 10.432277 32 H 5.543518 6.153895 6.823974 6.425042 5.615833 33 H 5.554515 6.156393 6.029332 4.912848 3.903080 34 H 1.082996 2.110160 3.400585 3.841914 3.432889 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706781 2.727242 37 H 5.538695 6.343004 7.178178 7.586828 7.140621 38 H 7.180214 7.801741 8.350016 8.741219 8.442122 39 H 9.202540 9.649357 9.952532 10.335126 10.190253 40 H 8.292318 8.546647 8.225729 8.240575 8.248795 41 H 5.941936 6.361951 6.167966 6.101250 5.931850 42 H 4.316169 5.255655 5.274910 4.260174 2.958734 43 H 4.670120 5.864181 6.283160 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368231 0.000000 25 C 4.865889 3.587800 2.539920 1.475239 0.000000 26 C 6.101129 4.723530 3.020202 2.507347 1.401436 27 C 7.285836 5.975335 4.404331 3.778570 2.422152 28 C 7.450687 6.306146 5.207818 4.267556 2.792427 29 C 6.488085 5.517791 4.955995 3.765228 2.422361 30 C 5.126166 4.131388 3.775029 2.485998 1.400789 31 C 8.831462 7.726741 6.621625 5.705491 4.230373 32 H 6.296890 7.325053 9.051813 9.462791 10.891220 33 H 5.004979 6.456941 8.791578 8.601672 9.775851 34 H 2.958141 3.053650 4.256827 4.663260 6.006595 35 H 4.883026 5.287793 6.704055 6.300489 7.007220 36 H 1.085502 2.132784 4.487669 3.915023 4.949387 37 H 4.931487 3.482850 1.080120 2.213146 2.946126 38 H 6.298761 4.843953 2.718307 2.735404 2.162880 39 H 8.231339 6.870262 5.065257 4.654262 3.406316 40 H 6.949021 6.155087 5.899668 4.635165 3.406708 41 H 4.468484 3.732842 4.043494 2.677251 2.147343 42 H 2.751395 4.143583 6.476909 6.201939 7.348835 43 H 3.087866 4.117737 6.093370 6.142533 7.422051 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914595 13.233866 13.614323 12.740361 11.365442 33 H 11.060178 12.182096 12.161559 11.015170 9.765926 34 H 6.922460 8.202438 8.661294 7.960852 6.634275 35 H 8.106346 8.962547 8.855202 7.870200 6.884367 36 H 6.273911 7.337915 7.316696 6.226650 4.934864 37 H 2.908711 4.244483 5.284215 5.315792 4.317764 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616884 9.731600 9.749154 8.657192 7.387724 43 H 8.526261 9.742006 9.984968 9.069891 7.752610 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451787 4.168979 0.000000 34 H 10.057376 5.527582 6.131638 0.000000 35 H 9.979658 7.853130 7.020175 4.186052 0.000000 36 H 8.635837 6.862489 4.858615 3.969165 5.131832 37 H 6.626482 9.746356 9.768493 4.951589 7.501943 38 H 4.586215 11.770008 11.276507 6.804537 8.461764 39 H 2.674239 14.047499 13.163645 8.978625 9.868255 40 H 2.674211 13.214402 11.194997 8.584187 8.048873 41 H 4.599807 10.737218 8.879329 6.247341 6.224035 42 H 11.057754 5.194289 2.568195 4.800132 6.248910 43 H 11.347467 4.809828 3.514353 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627786 2.240318 0.000000 39 H 8.339334 4.694286 2.459224 0.000000 40 H 6.545384 6.338957 4.959201 4.302043 0.000000 41 H 4.125840 4.793294 4.296658 4.958209 2.482236 42 H 2.485727 7.482182 8.852091 10.702882 8.919415 43 H 3.242406 6.968742 8.564077 10.616189 9.503393 41 42 43 41 H 0.000000 42 H 6.563790 0.000000 43 H 7.116107 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423929670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000249 0.000180 -0.000120 Rot= 1.000000 -0.000004 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2384 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3182 1146. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000306 -0.000000973 2 9 0.000000103 0.000001317 -0.000000168 3 9 0.000000137 0.000001168 0.000001109 4 8 0.000000006 0.000001028 -0.000000841 5 1 0.000000206 0.000001192 -0.000000855 6 7 0.000000483 0.000002563 -0.000000163 7 7 0.000000430 0.000001923 -0.000000492 8 7 0.000000296 0.000001660 -0.000000128 9 7 -0.000000143 -0.000000860 -0.000000077 10 7 -0.000000641 -0.000003652 0.000000632 11 6 0.000000311 0.000002418 -0.000000183 12 6 0.000000366 0.000001730 0.000000713 13 6 -0.000000054 0.000000858 0.000000159 14 6 0.000000459 0.000000732 -0.000000233 15 6 0.000000056 0.000000696 0.000000564 16 6 -0.000000046 0.000001085 -0.000000179 17 6 0.000000552 0.000001277 0.000000232 18 6 0.000000172 0.000001222 0.000000840 19 6 0.000000181 0.000001167 0.000000963 20 6 0.000000590 0.000001211 0.000000586 21 6 -0.000000110 0.000000303 -0.000000040 22 6 0.000000023 -0.000000161 -0.000000163 23 6 -0.000000063 -0.000000558 -0.000001091 24 6 -0.000000347 -0.000001061 -0.000000221 25 6 -0.000000193 -0.000001503 -0.000000307 26 6 -0.000000234 -0.000001865 -0.000000717 27 6 -0.000000417 -0.000002590 -0.000000370 28 6 -0.000000426 -0.000002720 0.000000018 29 6 -0.000000386 -0.000002209 0.000000668 30 6 -0.000000402 -0.000001987 0.000000315 31 6 -0.000000558 -0.000003056 0.000000626 32 1 0.000000480 0.000002839 -0.000000731 33 1 0.000000301 0.000001889 0.000000783 34 1 0.000000138 0.000000990 -0.000000639 35 1 0.000000290 0.000001150 0.000001091 36 1 0.000000057 0.000000171 0.000000443 37 1 -0.000000199 -0.000001041 -0.000001424 38 1 -0.000000503 -0.000001955 -0.000000989 39 1 -0.000000578 -0.000002848 -0.000000726 40 1 -0.000000328 -0.000002374 0.000001052 41 1 -0.000000214 -0.000001418 0.000000745 42 1 0.000000152 0.000000845 0.000000486 43 1 0.000000200 0.000000730 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001076 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 0.000000064 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 53 DE= -5.46D-11 DEPred=-2.17D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00173 0.00248 0.00287 0.00738 Eigenvalues --- 0.01063 0.01211 0.01431 0.01506 0.01695 Eigenvalues --- 0.01781 0.01838 0.01991 0.02022 0.02037 Eigenvalues --- 0.02053 0.02100 0.02147 0.02152 0.02168 Eigenvalues --- 0.02184 0.02202 0.02206 0.02266 0.02328 Eigenvalues --- 0.02392 0.02493 0.02532 0.02590 0.02688 Eigenvalues --- 0.03153 0.03380 0.03986 0.05024 0.05604 Eigenvalues --- 0.05824 0.05870 0.06608 0.06696 0.07224 Eigenvalues --- 0.08067 0.08284 0.09000 0.09903 0.11747 Eigenvalues --- 0.13154 0.14027 0.15092 0.15655 0.15898 Eigenvalues --- 0.15927 0.15961 0.15998 0.16004 0.16262 Eigenvalues --- 0.16577 0.16725 0.17841 0.19443 0.20763 Eigenvalues --- 0.21791 0.22018 0.22575 0.22856 0.23495 Eigenvalues --- 0.23799 0.23980 0.24491 0.24640 0.24851 Eigenvalues --- 0.25412 0.25962 0.27538 0.27874 0.28509 Eigenvalues --- 0.29770 0.30013 0.30505 0.31653 0.32250 Eigenvalues --- 0.32756 0.33374 0.34174 0.34760 0.34998 Eigenvalues --- 0.35038 0.35297 0.35339 0.35425 0.35445 Eigenvalues --- 0.35456 0.35522 0.35691 0.35924 0.35989 Eigenvalues --- 0.36577 0.37552 0.39343 0.39780 0.42453 Eigenvalues --- 0.42725 0.43888 0.44341 0.45781 0.46074 Eigenvalues --- 0.46703 0.47527 0.47962 0.49000 0.49196 Eigenvalues --- 0.50489 0.51131 0.51879 0.52259 0.53307 Eigenvalues --- 0.54810 0.55273 0.56825 0.58430 0.60983 Eigenvalues --- 0.64117 0.68269 1.29488 Eigenvalue 1 is 5.72D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50455 0.50252 0.48051 0.47848 0.06177 D92 D90 D4 D99 D76 1 0.06171 0.05970 -0.05058 -0.04750 -0.04056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.47492554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50190 0.49810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008535 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 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 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D91 0.00457 -0.00000 -0.00001 -0.00000 -0.00001 0.00456 D92 -3.13173 -0.00000 -0.00002 -0.00000 -0.00002 -3.13175 D93 3.13675 -0.00000 0.00001 -0.00000 0.00001 3.13675 D94 -0.00378 -0.00000 0.00001 -0.00000 0.00000 -0.00377 D95 -0.00354 0.00000 0.00001 0.00000 0.00001 -0.00353 D96 3.13912 -0.00000 0.00001 0.00000 0.00001 3.13913 D97 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13404 0.00000 0.00002 0.00000 0.00002 3.13406 D100 -0.00501 0.00000 0.00001 0.00000 0.00001 -0.00500 D101 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00001 0.00000 0.00001 3.13809 D104 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000490 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.582741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649423 5.299939 7.298005 2 9 0 -1.111994 7.918965 3.843932 3 9 0 3.887994 9.620491 3.884590 4 8 0 3.115865 5.624280 4.903876 5 1 0 3.257166 5.387584 3.965592 6 7 0 5.254052 7.458869 0.949405 7 7 0 4.347831 6.054549 2.457122 8 7 0 4.950355 7.089375 3.081312 9 7 0 2.054752 7.542581 8.479397 10 7 0 -0.391123 9.414562 15.446003 11 6 0 4.553211 6.322045 1.180070 12 6 0 5.482181 7.915841 2.169054 13 6 0 4.939617 7.173877 4.533770 14 6 0 3.540232 6.926826 5.063322 15 6 0 2.419412 8.004962 4.927828 16 6 0 1.063703 7.508202 4.596307 17 6 0 0.116908 8.358442 4.155750 18 6 0 0.344828 9.789825 4.256588 19 6 0 1.632297 10.179297 4.202695 20 6 0 2.658043 9.343999 4.365633 21 6 0 3.076237 7.577523 6.296751 22 6 0 2.297406 6.917379 7.365226 23 6 0 1.011332 5.521744 8.873289 24 6 0 1.324784 6.764744 9.351571 25 6 0 0.953792 7.318427 10.667675 26 6 0 0.291671 6.537813 11.624889 27 6 0 -0.057419 7.072030 12.854811 28 6 0 0.257856 8.405337 13.143954 29 6 0 0.922131 9.194924 12.199209 30 6 0 1.265561 8.649963 10.971024 31 6 0 -0.101666 8.964311 14.419094 32 1 0 4.184416 5.675249 0.397247 33 1 0 6.010495 8.819334 2.436987 34 1 0 0.834947 6.457410 4.724317 35 1 0 -0.487073 10.425593 4.554548 36 1 0 3.703384 8.371771 6.689399 37 1 0 0.448455 4.732487 9.349632 38 1 0 0.048454 5.501967 11.415264 39 1 0 -0.569360 6.464449 13.592350 40 1 0 1.163937 10.226359 12.429900 41 1 0 1.779471 9.252077 10.231405 42 1 0 5.326226 8.148734 4.819778 43 1 0 5.585208 6.391862 4.942427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943886 5.281734 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701013 5.050966 4.280422 0.977941 0.000000 6 N 7.613085 7.008318 3.892819 4.855452 4.168353 7 N 5.593299 5.933715 3.868470 2.772991 1.977340 8 N 5.646125 6.166189 2.860143 2.972137 2.558307 9 N 2.566987 5.626497 5.365701 4.194065 5.144341 10 N 9.353279 11.720261 12.329620 11.738894 12.701433 11 C 6.848782 6.460717 4.317023 4.052108 3.211244 12 C 6.916583 6.803556 2.896606 4.281350 3.817110 13 C 4.688072 6.136206 2.741034 2.421632 2.518791 14 C 3.348990 4.910647 2.960774 1.379180 1.911650 15 C 3.678012 3.695004 2.419713 2.480578 2.911769 16 C 3.538173 2.338472 3.597906 2.802701 3.115463 17 C 4.645085 1.341853 3.985899 4.126631 4.327053 18 C 5.577747 2.406809 3.566662 5.044739 5.286409 19 C 5.778354 3.573365 2.345554 4.841571 5.065267 20 C 5.096130 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002669 4.685255 2.898314 3.849535 23 C 1.714024 5.962349 7.068383 4.493975 5.398820 24 C 2.543261 6.132226 6.679313 4.928551 5.885528 25 C 3.989095 7.154829 7.740755 6.384831 7.345176 26 C 4.700825 8.026279 9.074618 7.347287 8.293493 27 C 6.077147 9.111826 10.125503 8.682343 9.635458 28 C 6.764250 9.412941 10.019498 9.154309 10.116571 29 C 6.302513 8.693468 8.838006 8.413314 9.366999 30 C 4.986090 7.548680 7.618178 7.027707 7.980331 31 C 8.197795 10.674622 11.283782 10.585258 11.547746 32 H 7.361217 6.705658 5.273933 4.631858 3.698058 33 H 7.418530 7.315736 2.691174 4.967172 4.657721 34 H 2.937171 2.588783 4.475637 2.434940 2.754513 35 H 6.193827 2.679306 4.498694 6.012969 6.304580 36 H 3.745038 5.611557 3.075766 3.328960 4.064924 37 H 2.444074 6.549914 8.098747 5.260714 6.107855 38 H 4.422187 8.032035 9.402945 7.198760 8.112122 39 H 6.774796 9.871257 11.138636 9.475037 10.415200 40 H 7.130334 9.177297 8.989433 9.034943 9.971954 41 H 4.923530 7.137055 6.698034 6.582508 7.508548 42 H 5.270306 6.515807 2.260345 3.356432 3.554517 43 H 4.715024 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142412 0.000000 10 N 15.679417 14.228788 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411909 12 C 1.322275 2.198668 1.340933 7.190759 14.595179 13 C 3.609399 2.432195 1.454953 4.901669 12.349668 14 C 4.488270 2.864500 2.437875 3.775628 11.377366 15 C 4.915410 3.691517 3.263984 3.600058 10.978073 16 C 5.555300 4.180277 4.192457 4.007711 11.111554 17 C 6.122102 5.108226 5.111474 4.807785 11.350917 18 C 6.361705 5.763193 5.466679 5.079967 11.219869 19 C 5.576893 5.237814 4.670613 5.041916 11.449499 20 C 4.686533 4.161524 3.462298 4.531238 11.492475 21 C 5.775039 4.321939 3.753619 2.410103 9.955205 22 C 7.085036 5.388710 5.041789 1.300436 8.874856 23 C 9.194622 7.251435 7.177769 2.308172 7.766691 24 C 9.301471 7.561522 7.250262 1.377886 6.863525 25 C 10.628111 8.973855 8.577755 2.459862 5.388413 26 C 11.808452 10.036630 9.746808 3.743279 4.831439 27 C 13.042242 11.338141 10.981775 4.881284 3.509001 28 C 13.212298 11.681715 11.180701 5.072601 2.595985 29 C 12.179389 10.793778 10.188031 4.224935 3.509209 30 C 10.851711 9.419294 8.846508 2.838543 4.832665 31 C 14.573353 13.090207 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167346 33 H 2.153131 3.226282 2.128805 7.334079 14.511013 34 H 5.897574 4.200336 4.476095 4.094648 11.189394 35 H 7.399934 6.847008 6.547244 5.493366 10.938702 36 H 6.015438 4.867956 4.027129 2.570922 9.722681 37 H 10.054389 8.028678 8.069316 3.351734 7.732558 38 H 11.851664 9.951799 9.798125 4.099836 5.634580 39 H 13.955109 12.179494 11.888637 5.847274 3.488692 40 H 12.497593 11.269316 10.562847 4.858261 3.489140 41 H 10.071933 8.789774 8.115147 2.463268 5.650656 42 H 3.932037 3.305300 2.070214 4.945985 12.132891 43 H 4.146371 2.796716 2.086459 5.128200 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629362 4.123024 2.682800 1.561080 0.000000 16 C 5.025367 5.057734 3.890809 2.586368 1.481426 17 C 5.716850 5.738381 4.980424 3.819995 2.454095 18 C 6.261066 5.853375 5.294535 4.365568 2.817835 19 C 5.704945 4.907192 4.481130 3.867746 2.423448 20 C 4.782435 3.852318 3.153297 2.666037 1.471743 21 C 5.471573 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881264 2.616002 2.671822 23 C 8.507115 8.406364 6.082138 4.783873 4.869880 24 C 8.797281 8.378396 6.037021 4.829447 4.722908 25 C 10.196237 9.648304 7.316590 6.184804 5.963658 26 C 11.282798 10.874428 8.502468 7.332029 7.178471 27 C 12.574576 12.065844 9.706723 8.583209 8.357160 28 C 12.881176 12.164769 9.877786 8.846276 8.505137 29 C 11.952389 11.092075 8.887282 7.932188 7.518700 30 C 10.587287 9.787415 7.557497 6.560814 6.186083 31 C 14.280098 13.503411 11.240099 10.244278 9.867133 32 H 1.080355 3.137476 4.463971 4.873775 5.391564 33 H 3.152772 1.080372 2.872422 4.072029 4.445600 34 H 5.138629 5.500289 4.171085 2.766558 2.224155 35 H 7.323297 6.900828 6.326378 5.359049 3.800849 36 H 5.939384 4.879089 2.758615 2.181423 2.210490 37 H 9.279949 9.329139 7.023066 5.722470 5.843468 38 H 11.212697 10.992933 8.606609 7.387145 7.346650 39 H 13.428541 13.008435 10.625911 9.478758 9.294078 40 H 12.381015 11.369727 9.269427 8.414283 7.924135 41 H 9.909863 8.972017 6.838749 5.934319 5.485686 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635642 3.735151 4.064129 3.638580 2.650385 22 C 3.088366 4.139079 4.661238 4.591740 3.875062 23 C 4.716072 5.576919 6.322553 6.625168 6.135166 24 C 4.820107 5.567351 6.005854 6.185844 5.769724 25 C 6.075328 6.647344 6.897875 7.102177 6.835433 26 C 7.137132 7.689817 8.054208 8.375360 8.134568 27 C 8.345660 8.795392 9.026498 9.347158 9.197919 28 C 8.632294 8.989432 8.994979 9.218576 9.148820 29 C 7.789043 8.126827 7.985764 8.088113 8.024994 30 C 6.479304 6.917540 6.872459 6.948643 6.786154 31 C 9.998274 10.283535 10.205752 10.433486 10.432269 32 H 5.543526 6.153901 6.823978 6.425044 5.615838 33 H 5.554501 6.156374 6.029310 4.912824 3.903061 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477743 4.391170 4.382847 3.706784 2.727243 37 H 5.538702 6.343019 7.178196 7.586842 7.140628 38 H 7.180103 7.801582 8.349863 8.741117 8.442065 39 H 9.202451 9.649228 9.952403 10.335038 10.190203 40 H 8.292382 8.546751 8.225846 8.240661 8.248837 41 H 5.942032 6.362098 6.168129 6.101372 5.931915 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101136 4.723534 3.020201 2.507349 1.401436 27 C 7.285841 5.975338 4.404331 3.778571 2.422153 28 C 7.450687 6.306146 5.207822 4.267558 2.792428 29 C 6.488079 5.517788 4.956002 3.765229 2.422362 30 C 5.126159 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726741 6.621630 5.705493 4.230374 32 H 6.296893 7.325055 9.051813 9.462791 10.891220 33 H 5.004972 6.456934 8.791571 8.601669 9.775848 34 H 2.958139 3.053646 4.256824 4.663247 6.006578 35 H 4.883027 5.287797 6.704064 6.300482 7.007203 36 H 1.085502 2.132785 4.487669 3.915027 4.949391 37 H 4.931485 3.482849 1.080120 2.213148 2.946131 38 H 6.298776 4.843964 2.718301 2.735407 2.162881 39 H 8.231347 6.870267 5.065255 4.654263 3.406316 40 H 6.949010 6.155081 5.899676 4.635166 3.406708 41 H 4.468471 3.732834 4.043501 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201944 7.348843 43 H 3.087867 4.117738 6.093368 6.142541 7.422062 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914589 13.233861 13.614323 12.740366 11.365448 33 H 11.060192 12.182106 12.161554 11.015149 9.765904 34 H 6.922392 8.202378 8.661278 7.960879 6.634310 35 H 8.106232 8.962441 8.855182 7.870276 6.884458 36 H 6.273935 7.337934 7.316698 6.226633 4.934844 37 H 2.908707 4.244485 5.284225 5.315806 4.317777 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616922 9.731633 9.749160 8.657168 7.387696 43 H 8.526321 9.742058 9.984979 9.069859 7.752571 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451781 4.168978 0.000000 34 H 10.057360 5.527591 6.131628 0.000000 35 H 9.979637 7.853135 7.020151 4.186052 0.000000 36 H 8.635838 6.862492 4.858609 3.969163 5.131833 37 H 6.626493 9.746353 9.768483 4.951592 7.501966 38 H 4.586214 11.770000 11.276539 6.804426 8.461578 39 H 2.674239 14.047489 13.163666 8.978537 9.868095 40 H 2.674211 13.214411 11.194962 8.584242 8.049019 41 H 4.599807 10.737231 8.879289 6.247423 6.224232 42 H 11.057759 5.194290 2.568195 4.800133 6.248910 43 H 11.347478 4.809825 3.514359 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627827 2.240298 0.000000 39 H 8.339361 4.694283 2.459221 0.000000 40 H 6.545353 6.338974 4.959200 4.302043 0.000000 41 H 4.125795 4.793310 4.296658 4.958208 2.482235 42 H 2.485728 7.482176 8.852157 10.702932 8.919368 43 H 3.242408 6.968731 8.564180 10.616268 9.503329 41 42 43 41 H 0.000000 42 H 6.563729 0.000000 43 H 7.116021 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424533526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000122 -0.000087 0.000058 Rot= 1.000000 0.000002 -0.000001 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2414 1957. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000222 -0.000000960 2 9 0.000000260 0.000001419 -0.000000101 3 9 0.000000285 0.000001253 0.000001010 4 8 0.000000059 0.000000840 -0.000000778 5 1 0.000000167 0.000001241 -0.000000882 6 7 0.000000470 0.000002518 0.000000128 7 7 0.000000311 0.000001897 -0.000000557 8 7 0.000000319 0.000001648 -0.000000042 9 7 -0.000000073 -0.000000709 -0.000000153 10 7 -0.000000615 -0.000003654 0.000000599 11 6 0.000000345 0.000002345 -0.000000313 12 6 0.000000360 0.000001968 0.000000520 13 6 0.000000155 0.000000915 -0.000000010 14 6 0.000000234 0.000000822 -0.000000160 15 6 0.000000173 0.000000697 0.000000350 16 6 0.000000089 0.000001088 -0.000000180 17 6 0.000000262 0.000001190 0.000000173 18 6 0.000000257 0.000001266 0.000000796 19 6 0.000000160 0.000001193 0.000001119 20 6 0.000000342 0.000001109 0.000000755 21 6 0.000000029 0.000000294 -0.000000021 22 6 -0.000000042 -0.000000077 -0.000000178 23 6 -0.000000210 -0.000000805 -0.000001072 24 6 -0.000000238 -0.000001091 -0.000000330 25 6 -0.000000272 -0.000001598 -0.000000273 26 6 -0.000000379 -0.000001987 -0.000000611 27 6 -0.000000469 -0.000002540 -0.000000417 28 6 -0.000000454 -0.000002616 0.000000236 29 6 -0.000000379 -0.000002272 0.000000621 30 6 -0.000000293 -0.000001729 0.000000425 31 6 -0.000000522 -0.000003195 0.000000399 32 1 0.000000454 0.000002776 -0.000000682 33 1 0.000000383 0.000001865 0.000000821 34 1 0.000000141 0.000000968 -0.000000598 35 1 0.000000268 0.000001071 0.000001029 36 1 0.000000038 0.000000057 0.000000473 37 1 -0.000000234 -0.000001042 -0.000001399 38 1 -0.000000411 -0.000001892 -0.000001016 39 1 -0.000000532 -0.000002835 -0.000000696 40 1 -0.000000360 -0.000002370 0.000001052 41 1 -0.000000217 -0.000001426 0.000000691 42 1 0.000000165 0.000000836 0.000000493 43 1 0.000000121 0.000000783 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 54 DE= 2.09D-11 DEPred=-1.58D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 3.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00167 0.00245 0.00285 0.00747 Eigenvalues --- 0.01057 0.01217 0.01441 0.01491 0.01694 Eigenvalues --- 0.01769 0.01838 0.01995 0.02013 0.02019 Eigenvalues --- 0.02051 0.02101 0.02145 0.02148 0.02165 Eigenvalues --- 0.02175 0.02201 0.02206 0.02266 0.02317 Eigenvalues --- 0.02387 0.02496 0.02533 0.02597 0.02689 Eigenvalues --- 0.03159 0.03419 0.03962 0.05044 0.05615 Eigenvalues --- 0.05790 0.05881 0.06624 0.06676 0.07230 Eigenvalues --- 0.08087 0.08359 0.09017 0.10022 0.12000 Eigenvalues --- 0.13143 0.14032 0.14972 0.15520 0.15882 Eigenvalues --- 0.15887 0.15962 0.15998 0.16006 0.16219 Eigenvalues --- 0.16477 0.16740 0.17810 0.19228 0.20825 Eigenvalues --- 0.21945 0.22059 0.22605 0.22796 0.23432 Eigenvalues --- 0.23778 0.23967 0.24439 0.24567 0.24813 Eigenvalues --- 0.25313 0.25930 0.27469 0.27807 0.28299 Eigenvalues --- 0.29501 0.29946 0.30535 0.31647 0.32261 Eigenvalues --- 0.32688 0.33274 0.34191 0.34758 0.34988 Eigenvalues --- 0.35023 0.35282 0.35315 0.35397 0.35437 Eigenvalues --- 0.35458 0.35517 0.35688 0.35919 0.35991 Eigenvalues --- 0.36470 0.37406 0.39260 0.39773 0.42459 Eigenvalues --- 0.42719 0.43739 0.44740 0.45780 0.45898 Eigenvalues --- 0.46708 0.47284 0.47859 0.48763 0.49081 Eigenvalues --- 0.50424 0.51113 0.51756 0.52234 0.53309 Eigenvalues --- 0.54756 0.55209 0.56853 0.58438 0.60791 Eigenvalues --- 0.64056 0.68068 1.29491 Eigenvalue 1 is 7.14D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50342 0.50227 0.47780 0.47665 0.06113 D83 D90 D76 D75 D4 1 0.06098 0.05998 -0.05047 -0.05004 -0.04974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.89282670D-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: 0.53651 0.46349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 0.00000 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0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 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 0.000041 0.000004 NO Predicted change in Energy=-5.285349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649396 5.299946 7.297996 2 9 0 -1.111987 7.919002 3.843920 3 9 0 3.888015 9.620486 3.884598 4 8 0 3.115848 5.624279 4.903872 5 1 0 3.257149 5.387583 3.965588 6 7 0 5.254060 7.458860 0.949409 7 7 0 4.347823 6.054544 2.457121 8 7 0 4.950355 7.089362 3.081315 9 7 0 2.054750 7.542578 8.479397 10 7 0 -0.391123 9.414556 15.446007 11 6 0 4.553208 6.322042 1.180070 12 6 0 5.482191 7.915826 2.169061 13 6 0 4.939615 7.173860 4.533773 14 6 0 3.540227 6.926821 5.063322 15 6 0 2.419416 8.004966 4.927828 16 6 0 1.063704 7.508219 4.596302 17 6 0 0.116917 8.358468 4.155743 18 6 0 0.344849 9.789848 4.256585 19 6 0 1.632322 10.179309 4.202697 20 6 0 2.658060 9.344003 4.365637 21 6 0 3.076235 7.577519 6.296752 22 6 0 2.297397 6.917379 7.365224 23 6 0 1.011309 5.521751 8.873282 24 6 0 1.324777 6.764745 9.351570 25 6 0 0.953790 7.318426 10.667676 26 6 0 0.291738 6.537788 11.624919 27 6 0 -0.057352 7.072004 12.854841 28 6 0 0.257856 8.405333 13.143956 29 6 0 0.922064 9.194942 12.199184 30 6 0 1.265494 8.649983 10.970998 31 6 0 -0.101667 8.964306 14.419097 32 1 0 4.184408 5.675252 0.397244 33 1 0 6.010513 8.819314 2.436997 34 1 0 0.834938 6.457428 4.724308 35 1 0 -0.487048 10.425622 4.554545 36 1 0 3.703387 8.371761 6.689402 37 1 0 0.448419 4.732501 9.349621 38 1 0 0.048581 5.501923 11.415317 39 1 0 -0.569238 6.464404 13.592402 40 1 0 1.163819 10.226394 12.429854 41 1 0 1.779353 9.252115 10.231357 42 1 0 5.326232 8.148713 4.819785 43 1 0 5.585198 6.391838 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943885 5.281734 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701013 5.050964 4.280422 0.977941 0.000000 6 N 7.613085 7.008315 3.892819 4.855452 4.168354 7 N 5.593299 5.933712 3.868469 2.772992 1.977341 8 N 5.646126 6.166187 2.860143 2.972137 2.558307 9 N 2.566987 5.626506 5.365701 4.194065 5.144341 10 N 9.353278 11.720270 12.329623 11.738894 12.701433 11 C 6.848783 6.460713 4.317023 4.052108 3.211245 12 C 6.916584 6.803554 2.896606 4.281351 3.817111 13 C 4.688073 6.136205 2.741034 2.421632 2.518792 14 C 3.348990 4.910647 2.960773 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480578 2.911769 16 C 3.538172 2.338472 3.597906 2.802700 3.115462 17 C 4.645084 1.341853 3.985899 4.126630 4.327052 18 C 5.577746 2.406809 3.566662 5.044738 5.286408 19 C 5.778352 3.573365 2.345554 4.841570 5.065267 20 C 5.096129 4.063997 1.349307 3.786240 4.021468 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743707 5.002672 4.685254 2.898314 3.849535 23 C 1.714024 5.962355 7.068383 4.493975 5.398820 24 C 2.543261 6.132237 6.679313 4.928551 5.885528 25 C 3.989094 7.154842 7.740756 6.384831 7.345175 26 C 4.700824 8.026340 9.074624 7.347282 8.293490 27 C 6.077146 9.111880 10.125510 8.682339 9.635456 28 C 6.764249 9.412951 10.019500 9.154309 10.116571 29 C 6.302511 8.693435 8.838003 8.413317 9.367001 30 C 4.986088 7.548642 7.618173 7.027711 7.980333 31 C 8.197794 10.674632 11.283785 10.585258 11.547746 32 H 7.361217 6.705654 5.273932 4.631859 3.698059 33 H 7.418531 7.315736 2.691175 4.967173 4.657722 34 H 2.937171 2.588783 4.475637 2.434939 2.754511 35 H 6.193826 2.679306 4.498694 6.012968 6.304579 36 H 3.745039 5.611558 3.075765 3.328960 4.064924 37 H 2.444075 6.549915 8.098746 5.260715 6.107856 38 H 4.422187 8.032137 9.402954 7.198750 8.112117 39 H 6.774795 9.871339 11.138645 9.475031 10.415197 40 H 7.130333 9.177233 8.989426 9.034948 9.971957 41 H 4.923529 7.136973 6.698023 6.582515 7.508552 42 H 5.270306 6.515807 2.260345 3.356432 3.554517 43 H 4.715025 6.956381 3.797842 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142412 0.000000 10 N 15.679419 14.228789 13.668340 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411911 12 C 1.322275 2.198668 1.340933 7.190759 14.595181 13 C 3.609399 2.432195 1.454953 4.901668 12.349669 14 C 4.488270 2.864500 2.437875 3.775628 11.377367 15 C 4.915410 3.691516 3.263984 3.600060 10.978076 16 C 5.555299 4.180276 4.192456 4.007716 11.111559 17 C 6.122100 5.108223 5.111472 4.807792 11.350924 18 C 6.361703 5.763190 5.466678 5.079973 11.219878 19 C 5.576891 5.237812 4.670612 5.041921 11.449506 20 C 4.686533 4.161523 3.462297 4.531241 11.492480 21 C 5.775039 4.321939 3.753619 2.410103 9.955207 22 C 7.085036 5.388711 5.041789 1.300436 8.874857 23 C 9.194623 7.251435 7.177769 2.308172 7.766689 24 C 9.301471 7.561522 7.250261 1.377886 6.863525 25 C 10.628111 8.973855 8.577755 2.459862 5.388413 26 C 11.808451 10.036626 9.746800 3.743276 4.831439 27 C 13.042241 11.338138 10.981768 4.881283 3.509001 28 C 13.212299 11.681716 11.180701 5.072601 2.595985 29 C 12.179392 10.793781 10.188038 4.224937 3.509209 30 C 10.851713 9.419297 8.846516 2.838547 4.832665 31 C 14.573354 13.090208 12.553232 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167348 33 H 2.153130 3.226282 2.128805 7.334079 14.511016 34 H 5.897573 4.200335 4.476095 4.094653 11.189399 35 H 7.399933 6.847006 6.547243 5.493373 10.938711 36 H 6.015437 4.867956 4.027128 2.570921 9.722683 37 H 10.054391 8.028680 8.069317 3.351734 7.732554 38 H 11.851660 9.951791 9.798109 4.099831 5.634580 39 H 13.955107 12.179489 11.888626 5.847272 3.488692 40 H 12.497597 11.269322 10.562860 4.858264 3.489140 41 H 10.071937 8.789781 8.115162 2.463275 5.650657 42 H 3.932037 3.305300 2.070214 4.945984 12.132893 43 H 4.146371 2.796716 2.086459 5.128197 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629362 4.123024 2.682800 1.561080 0.000000 16 C 5.025365 5.057734 3.890809 2.586368 1.481426 17 C 5.716847 5.738380 4.980424 3.819995 2.454095 18 C 6.261063 5.853375 5.294535 4.365568 2.817836 19 C 5.704942 4.907191 4.481130 3.867746 2.423448 20 C 4.782433 3.852317 3.153297 2.666037 1.471743 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881264 2.616002 2.671822 23 C 8.507116 8.406364 6.082137 4.783873 4.869880 24 C 8.797281 8.378396 6.037019 4.829447 4.722910 25 C 10.196238 9.648304 7.316588 6.184803 5.963661 26 C 11.282798 10.874421 8.502452 7.332024 7.178486 27 C 12.574577 12.065839 9.706710 8.583206 8.357173 28 C 12.881177 12.164770 9.877786 8.846276 8.505140 29 C 11.952390 11.092081 8.887295 7.932192 7.518692 30 C 10.587287 9.787422 7.557511 6.560818 6.186073 31 C 14.280100 13.503413 11.240100 10.244279 9.867136 32 H 1.080355 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872422 4.072029 4.445601 34 H 5.138627 5.500289 4.171085 2.766558 2.224155 35 H 7.323294 6.900828 6.326378 5.359049 3.800848 36 H 5.939384 4.879088 2.758615 2.181423 2.210489 37 H 9.279951 9.329140 7.023067 5.722471 5.843467 38 H 11.212696 10.992921 8.606581 7.387135 7.346673 39 H 13.428541 13.008426 10.625891 9.478752 9.294097 40 H 12.381016 11.369738 9.269450 8.414291 7.924119 41 H 9.909864 8.972029 6.838777 5.934329 5.485662 42 H 4.145096 2.665502 1.087020 2.177647 2.912373 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638580 2.650385 22 C 3.088369 4.139082 4.661240 4.591742 3.875062 23 C 4.716075 5.576924 6.322556 6.625170 6.135167 24 C 4.820113 5.567360 6.005862 6.185849 5.769727 25 C 6.075334 6.647354 6.897886 7.102184 6.835437 26 C 7.137165 7.689865 8.054257 8.375394 8.134587 27 C 8.345689 8.795435 9.026542 9.347189 9.197937 28 C 8.632300 8.989441 8.994989 9.218583 9.148824 29 C 7.789025 8.126801 7.985735 8.088093 8.024984 30 C 6.479283 6.917508 6.872425 6.948619 6.786141 31 C 9.998279 10.283543 10.205760 10.433493 10.432273 32 H 5.543523 6.153897 6.823974 6.425041 5.615836 33 H 5.554501 6.156374 6.029310 4.912824 3.903061 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706784 2.727242 37 H 5.538702 6.343019 7.178196 7.586842 7.140627 38 H 7.180158 7.801662 8.349941 8.741171 8.442094 39 H 9.202493 9.649291 9.952468 10.335083 10.190228 40 H 8.292348 8.546699 8.225789 8.240620 8.248817 41 H 5.941984 6.362027 6.168052 6.101316 5.931884 42 H 4.316170 5.255655 5.274912 4.260175 2.958735 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101133 4.723532 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404331 3.778571 2.422152 28 C 7.450688 6.306147 5.207821 4.267557 2.792428 29 C 6.488082 5.517790 4.955999 3.765228 2.422362 30 C 5.126163 4.131386 3.775031 2.485999 1.400789 31 C 8.831462 7.726742 6.621628 5.705492 4.230374 32 H 6.296893 7.325055 9.051814 9.462792 10.891221 33 H 5.004972 6.456934 8.791571 8.601668 9.775847 34 H 2.958140 3.053649 4.256828 4.663253 6.006585 35 H 4.883028 5.287799 6.704068 6.300491 7.007215 36 H 1.085502 2.132785 4.487669 3.915026 4.949390 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298770 4.843960 2.718305 2.735406 2.162881 39 H 8.231343 6.870264 5.065256 4.654262 3.406316 40 H 6.949016 6.155084 5.899672 4.635165 3.406708 41 H 4.468478 3.732838 4.043498 2.677251 2.147342 42 H 2.751396 4.143583 6.476907 6.201942 7.348840 43 H 3.087867 4.117737 6.093366 6.142538 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914593 13.233864 13.614324 12.740365 11.365446 33 H 11.060183 12.182099 12.161555 11.015157 9.765913 34 H 6.922423 8.202405 8.661283 7.960863 6.634291 35 H 8.106291 8.962495 8.855193 7.870240 6.884415 36 H 6.273925 7.337927 7.316699 6.226643 4.934856 37 H 2.908709 4.244484 5.284220 5.315800 4.317770 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616905 9.731619 9.749160 8.657183 7.387712 43 H 8.526294 9.742035 9.984978 9.069879 7.752594 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451783 4.168978 0.000000 34 H 10.057365 5.527588 6.131628 0.000000 35 H 9.979647 7.853131 7.020151 4.186052 0.000000 36 H 8.635840 6.862492 4.858609 3.969164 5.131833 37 H 6.626489 9.746355 9.768484 4.951594 7.501965 38 H 4.586215 11.770006 11.276522 6.804480 8.461673 39 H 2.674239 14.047495 13.163654 8.978577 9.868175 40 H 2.674211 13.214407 11.194977 8.584212 8.048947 41 H 4.599808 10.737226 8.879306 6.247382 6.224138 42 H 11.057760 5.194290 2.568195 4.800133 6.248911 43 H 11.347478 4.809825 3.514359 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627809 2.240308 0.000000 39 H 8.339349 4.694284 2.459222 0.000000 40 H 6.545370 6.338966 4.959201 4.302043 0.000000 41 H 4.125819 4.793302 4.296658 4.958208 2.482235 42 H 2.485728 7.482177 8.852126 10.702909 8.919394 43 H 3.242409 6.968733 8.564132 10.616232 9.503365 41 42 43 41 H 0.000000 42 H 6.563761 0.000000 43 H 7.116066 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423212453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000056 0.000041 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1320 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2797 1246. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000196 -0.000000992 2 9 0.000000260 0.000001427 -0.000000105 3 9 0.000000312 0.000001273 0.000000993 4 8 0.000000096 0.000000815 -0.000000782 5 1 0.000000161 0.000001273 -0.000000852 6 7 0.000000471 0.000002531 0.000000199 7 7 0.000000295 0.000001872 -0.000000536 8 7 0.000000310 0.000001657 -0.000000017 9 7 -0.000000110 -0.000000678 -0.000000119 10 7 -0.000000609 -0.000003645 0.000000600 11 6 0.000000364 0.000002360 -0.000000358 12 6 0.000000349 0.000001989 0.000000441 13 6 0.000000182 0.000000942 -0.000000014 14 6 0.000000180 0.000000826 -0.000000190 15 6 0.000000175 0.000000746 0.000000237 16 6 0.000000166 0.000001078 -0.000000143 17 6 0.000000201 0.000001186 0.000000193 18 6 0.000000299 0.000001247 0.000000806 19 6 0.000000235 0.000001192 0.000001118 20 6 0.000000219 0.000001078 0.000000828 21 6 0.000000034 0.000000272 -0.000000039 22 6 -0.000000048 -0.000000103 -0.000000203 23 6 -0.000000220 -0.000000837 -0.000001029 24 6 -0.000000210 -0.000001068 -0.000000369 25 6 -0.000000295 -0.000001605 -0.000000256 26 6 -0.000000397 -0.000002012 -0.000000588 27 6 -0.000000481 -0.000002511 -0.000000410 28 6 -0.000000461 -0.000002613 0.000000267 29 6 -0.000000377 -0.000002284 0.000000626 30 6 -0.000000278 -0.000001708 0.000000424 31 6 -0.000000513 -0.000003237 0.000000343 32 1 0.000000448 0.000002765 -0.000000676 33 1 0.000000382 0.000001839 0.000000830 34 1 0.000000141 0.000000973 -0.000000583 35 1 0.000000248 0.000001072 0.000001012 36 1 0.000000047 0.000000032 0.000000473 37 1 -0.000000249 -0.000001040 -0.000001382 38 1 -0.000000402 -0.000001880 -0.000001045 39 1 -0.000000538 -0.000002828 -0.000000701 40 1 -0.000000350 -0.000002376 0.000001062 41 1 -0.000000200 -0.000001432 0.000000689 42 1 0.000000169 0.000000827 0.000000496 43 1 0.000000117 0.000000780 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 55 DE= -1.86D-11 DEPred=-5.29D-12 R= 3.53D+00 Trust test= 3.53D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00171 0.00246 0.00286 0.00753 Eigenvalues --- 0.01082 0.01213 0.01435 0.01477 0.01697 Eigenvalues --- 0.01765 0.01838 0.02000 0.02012 0.02027 Eigenvalues --- 0.02054 0.02101 0.02135 0.02148 0.02165 Eigenvalues --- 0.02173 0.02200 0.02206 0.02257 0.02328 Eigenvalues --- 0.02394 0.02506 0.02540 0.02601 0.02702 Eigenvalues --- 0.03161 0.03447 0.03965 0.05048 0.05645 Eigenvalues --- 0.05791 0.05884 0.06636 0.06728 0.07247 Eigenvalues --- 0.08118 0.08422 0.09047 0.09999 0.11981 Eigenvalues --- 0.13158 0.13967 0.14835 0.15446 0.15862 Eigenvalues --- 0.15877 0.15962 0.15999 0.16002 0.16186 Eigenvalues --- 0.16447 0.16752 0.17786 0.19071 0.20814 Eigenvalues --- 0.21950 0.22092 0.22593 0.22820 0.23444 Eigenvalues --- 0.23795 0.23958 0.24362 0.24581 0.24780 Eigenvalues --- 0.25317 0.25963 0.27415 0.27725 0.28170 Eigenvalues --- 0.29713 0.30181 0.30560 0.31696 0.32287 Eigenvalues --- 0.32835 0.33231 0.34200 0.34756 0.34991 Eigenvalues --- 0.35022 0.35273 0.35329 0.35391 0.35435 Eigenvalues --- 0.35457 0.35529 0.35689 0.35930 0.35995 Eigenvalues --- 0.36474 0.37451 0.39229 0.39794 0.42464 Eigenvalues --- 0.42715 0.43877 0.44646 0.45793 0.46198 Eigenvalues --- 0.46665 0.47750 0.47848 0.48835 0.49315 Eigenvalues --- 0.50532 0.51110 0.51873 0.52256 0.53481 Eigenvalues --- 0.54856 0.55327 0.56861 0.58498 0.60867 Eigenvalues --- 0.63969 0.68190 1.29479 Eigenvalue 1 is 4.72D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50478 0.50225 0.48150 0.47897 0.06206 D92 D90 D4 D99 D84 1 0.06206 0.05954 -0.05078 -0.04784 0.03973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.21954093D-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: 0.36181 0.63819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 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-0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.002355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649411 5.299941 7.298001 2 9 0 -1.111991 7.918977 3.843927 3 9 0 3.888001 9.620489 3.884592 4 8 0 3.115860 5.624279 4.903875 5 1 0 3.257161 5.387583 3.965591 6 7 0 5.254056 7.458868 0.949407 7 7 0 4.347828 6.054549 2.457121 8 7 0 4.950356 7.089371 3.081314 9 7 0 2.054751 7.542579 8.479397 10 7 0 -0.391120 9.414561 15.446005 11 6 0 4.553210 6.322046 1.180070 12 6 0 5.482186 7.915837 2.169057 13 6 0 4.939617 7.173871 4.533771 14 6 0 3.540231 6.926824 5.063322 15 6 0 2.419414 8.004962 4.927828 16 6 0 1.063703 7.508207 4.596304 17 6 0 0.116911 8.358450 4.155747 18 6 0 0.344835 9.789832 4.256588 19 6 0 1.632305 10.179300 4.202698 20 6 0 2.658049 9.344000 4.365635 21 6 0 3.076236 7.577521 6.296752 22 6 0 2.297402 6.917378 7.365225 23 6 0 1.011322 5.521746 8.873286 24 6 0 1.324780 6.764744 9.351570 25 6 0 0.953790 7.318427 10.667675 26 6 0 0.291694 6.537805 11.624900 27 6 0 -0.057395 7.072022 12.854822 28 6 0 0.257857 8.405336 13.143955 29 6 0 0.922108 9.194931 12.199199 30 6 0 1.265537 8.649970 10.971014 31 6 0 -0.101664 8.964310 14.419095 32 1 0 4.184412 5.675252 0.397245 33 1 0 6.010503 8.819327 2.436992 34 1 0 0.834945 6.457415 4.724312 35 1 0 -0.487065 10.425601 4.554549 36 1 0 3.703385 8.371766 6.689400 37 1 0 0.448440 4.732492 9.349627 38 1 0 0.048497 5.501952 11.415283 39 1 0 -0.569316 6.464434 13.592369 40 1 0 1.163896 10.226371 12.429883 41 1 0 1.779429 9.252090 10.231387 42 1 0 5.326228 8.148727 4.819781 43 1 0 5.585205 6.391854 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943886 5.281734 0.000000 4 O 2.826218 4.925835 4.195812 0.000000 5 H 3.701013 5.050964 4.280422 0.977941 0.000000 6 N 7.613086 7.008317 3.892818 4.855453 4.168354 7 N 5.593300 5.933712 3.868468 2.772991 1.977341 8 N 5.646127 6.166188 2.860142 2.972138 2.558308 9 N 2.566987 5.626500 5.365701 4.194065 5.144341 10 N 9.353279 11.720266 12.329620 11.738894 12.701433 11 C 6.848783 6.460714 4.317022 4.052108 3.211245 12 C 6.916584 6.803556 2.896606 4.281351 3.817111 13 C 4.688074 6.136206 2.741034 2.421633 2.518792 14 C 3.348990 4.910647 2.960774 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480578 2.911768 16 C 3.538172 2.338472 3.597906 2.802701 3.115461 17 C 4.645083 1.341852 3.985898 4.126631 4.327052 18 C 5.577744 2.406809 3.566662 5.044739 5.286408 19 C 5.778351 3.573365 2.345554 4.841570 5.065267 20 C 5.096129 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865613 3.263617 2.399340 3.203572 22 C 1.743707 5.002669 4.685255 2.898314 3.849535 23 C 1.714024 5.962350 7.068383 4.493975 5.398820 24 C 2.543261 6.132229 6.679313 4.928551 5.885528 25 C 3.989095 7.154834 7.740755 6.384831 7.345176 26 C 4.700825 8.026300 9.074620 7.347286 8.293492 27 C 6.077147 9.111845 10.125505 8.682342 9.635458 28 C 6.764250 9.412945 10.019497 9.154309 10.116571 29 C 6.302512 8.693457 8.838004 8.413314 9.366999 30 C 4.986089 7.548666 7.618175 7.027708 7.980332 31 C 8.197795 10.674627 11.283782 10.585258 11.547746 32 H 7.361217 6.705655 5.273931 4.631859 3.698059 33 H 7.418532 7.315738 2.691176 4.967173 4.657722 34 H 2.937172 2.588783 4.475636 2.434940 2.754510 35 H 6.193824 2.679306 4.498694 6.012969 6.304580 36 H 3.745039 5.611558 3.075767 3.328960 4.064924 37 H 2.444074 6.549913 8.098747 5.260715 6.107856 38 H 4.422188 8.032072 9.402949 7.198758 8.112122 39 H 6.774796 9.871287 11.138639 9.475036 10.415200 40 H 7.130333 9.177274 8.989429 9.034944 9.971954 41 H 4.923529 7.137026 6.698029 6.582510 7.508549 42 H 5.270307 6.515807 2.260345 3.356432 3.554517 43 H 4.715027 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142412 0.000000 10 N 15.679416 14.228787 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411909 12 C 1.322275 2.198669 1.340933 7.190759 14.595178 13 C 3.609399 2.432195 1.454953 4.901669 12.349667 14 C 4.488270 2.864500 2.437875 3.775628 11.377365 15 C 4.915409 3.691515 3.263983 3.600058 10.978074 16 C 5.555299 4.180275 4.192456 4.007713 11.111557 17 C 6.122102 5.108224 5.111473 4.807787 11.350920 18 C 6.361705 5.763191 5.466679 5.079967 11.219871 19 C 5.576893 5.237812 4.670613 5.041915 11.449499 20 C 4.686533 4.161522 3.462297 4.531238 11.492476 21 C 5.775039 4.321938 3.753619 2.410102 9.955205 22 C 7.085036 5.388710 5.041789 1.300436 8.874856 23 C 9.194623 7.251435 7.177770 2.308172 7.766691 24 C 9.301471 7.561522 7.250262 1.377886 6.863525 25 C 10.628111 8.973855 8.577755 2.459862 5.388413 26 C 11.808452 10.036629 9.746806 3.743278 4.831439 27 C 13.042242 11.338140 10.981773 4.881283 3.509001 28 C 13.212297 11.681715 11.180700 5.072601 2.595985 29 C 12.179389 10.793778 10.188032 4.224935 3.509209 30 C 10.851711 9.419294 8.846510 2.838544 4.832665 31 C 14.573352 13.090206 12.553230 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167346 33 H 2.153131 3.226282 2.128805 7.334080 14.511013 34 H 5.897573 4.200334 4.476094 4.094651 11.189399 35 H 7.399935 6.847006 6.547243 5.493366 10.938702 36 H 6.015438 4.867955 4.027129 2.570921 9.722680 37 H 10.054390 8.028679 8.069317 3.351734 7.732558 38 H 11.851664 9.951797 9.798121 4.099834 5.634580 39 H 13.955108 12.179493 11.888633 5.847273 3.488691 40 H 12.497592 11.269316 10.562850 4.858261 3.489141 41 H 10.071933 8.789775 8.115151 2.463270 5.650657 42 H 3.932037 3.305300 2.070214 4.945984 12.132890 43 H 4.146371 2.796717 2.086459 5.128199 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629361 4.123024 2.682800 1.561080 0.000000 16 C 5.025365 5.057734 3.890809 2.586368 1.481426 17 C 5.716848 5.738381 4.980424 3.819995 2.454095 18 C 6.261064 5.853376 5.294535 4.365568 2.817836 19 C 5.704943 4.907193 4.481130 3.867746 2.423448 20 C 4.782433 3.852318 3.153297 2.666037 1.471743 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881265 2.616002 2.671822 23 C 8.507116 8.406365 6.082138 4.783874 4.869879 24 C 8.797281 8.378396 6.037020 4.829447 4.722908 25 C 10.196237 9.648304 7.316590 6.184804 5.963659 26 C 11.282799 10.874426 8.502463 7.332027 7.178476 27 C 12.574577 12.065842 9.706719 8.583208 8.357164 28 C 12.881176 12.164768 9.877785 8.846276 8.505138 29 C 11.952388 11.092075 8.887286 7.932189 7.518696 30 C 10.587286 9.787417 7.557501 6.560815 6.186079 31 C 14.280098 13.503411 11.240098 10.244278 9.867134 32 H 1.080356 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072030 4.445602 34 H 5.138626 5.500288 4.171085 2.766558 2.224155 35 H 7.323295 6.900829 6.326378 5.359049 3.800848 36 H 5.939384 4.879089 2.758615 2.181423 2.210490 37 H 9.279950 9.329140 7.023067 5.722471 5.843467 38 H 11.212698 10.992930 8.606601 7.387142 7.346658 39 H 13.428541 13.008432 10.625904 9.478756 9.294084 40 H 12.381014 11.369729 9.269434 8.414285 7.924129 41 H 9.909862 8.972019 6.838757 5.934322 5.485676 42 H 4.145096 2.665501 1.087020 2.177647 2.912372 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638578 2.650385 22 C 3.088367 4.139080 4.661237 4.591739 3.875061 23 C 4.716073 5.576919 6.322551 6.625166 6.135165 24 C 4.820109 5.567353 6.005855 6.185843 5.769724 25 C 6.075330 6.647347 6.897877 7.102176 6.835433 26 C 7.137145 7.689833 8.054223 8.375369 8.134574 27 C 8.345671 8.795407 9.026511 9.347166 9.197924 28 C 8.632297 8.989435 8.994980 9.218575 9.148820 29 C 7.789037 8.126818 7.985751 8.088102 8.024988 30 C 6.479297 6.917528 6.872445 6.948631 6.786148 31 C 9.998276 10.283538 10.205753 10.433485 10.432269 32 H 5.543523 6.153898 6.823976 6.425042 5.615836 33 H 5.554502 6.156375 6.029312 4.912826 3.903063 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706783 2.727242 37 H 5.538702 6.343017 7.178193 7.586839 7.140627 38 H 7.180124 7.801611 8.349889 8.741134 8.442075 39 H 9.202467 9.649250 9.952424 10.335051 10.190211 40 H 8.292371 8.546732 8.225823 8.240643 8.248828 41 H 5.942015 6.362072 6.168099 6.101348 5.931902 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101135 4.723534 3.020202 2.507348 1.401436 27 C 7.285840 5.975338 4.404332 3.778571 2.422153 28 C 7.450686 6.306146 5.207822 4.267558 2.792428 29 C 6.488079 5.517788 4.956001 3.765229 2.422362 30 C 5.126159 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726741 6.621630 5.705492 4.230374 32 H 6.296892 7.325055 9.051814 9.462791 10.891220 33 H 5.004973 6.456935 8.791572 8.601669 9.775847 34 H 2.958140 3.053649 4.256826 4.663251 6.006582 35 H 4.883026 5.287796 6.704061 6.300481 7.007203 36 H 1.085502 2.132785 4.487669 3.915026 4.949390 37 H 4.931485 3.482849 1.080120 2.213148 2.946131 38 H 6.298774 4.843963 2.718304 2.735407 2.162881 39 H 8.231345 6.870266 5.065256 4.654263 3.406316 40 H 6.949011 6.155082 5.899675 4.635165 3.406708 41 H 4.468472 3.732835 4.043500 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201943 7.348841 43 H 3.087867 4.117738 6.093369 6.142541 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914591 13.233862 13.614323 12.740364 11.365446 33 H 11.060189 12.182104 12.161553 11.015150 9.765906 34 H 6.922405 8.202390 8.661282 7.960875 6.634305 35 H 8.106249 8.962457 8.855183 7.870260 6.884439 36 H 6.273930 7.337930 7.316697 6.226635 4.934847 37 H 2.908709 4.244486 5.284225 5.315805 4.317775 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616916 9.731627 9.749158 8.657172 7.387701 43 H 8.526312 9.742050 9.984978 9.069865 7.752579 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451781 4.168978 0.000000 34 H 10.057364 5.527587 6.131629 0.000000 35 H 9.979637 7.853133 7.020154 4.186052 0.000000 36 H 8.635837 6.862492 4.858609 3.969164 5.131831 37 H 6.626493 9.746354 9.768485 4.951594 7.501961 38 H 4.586214 11.770004 11.276534 6.804448 8.461609 39 H 2.674239 14.047492 13.163661 8.978554 9.868120 40 H 2.674211 13.214408 11.194965 8.584234 8.048990 41 H 4.599807 10.737227 8.879294 6.247410 6.224195 42 H 11.057758 5.194290 2.568195 4.800133 6.248910 43 H 11.347477 4.809826 3.514358 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627821 2.240303 0.000000 39 H 8.339356 4.694285 2.459221 0.000000 40 H 6.545357 6.338972 4.959201 4.302043 0.000000 41 H 4.125802 4.793307 4.296658 4.958208 2.482235 42 H 2.485728 7.482177 8.852147 10.702923 8.919375 43 H 3.242409 6.968733 8.564165 10.616256 9.503340 41 42 43 41 H 0.000000 42 H 6.563738 0.000000 43 H 7.116036 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424698823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000036 -0.000027 0.000018 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2226 2133. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000000098 -0.000001074 2 9 0.000000193 0.000001414 -0.000000131 3 9 0.000000117 0.000001249 0.000001072 4 8 0.000000120 0.000000865 -0.000000785 5 1 0.000000164 0.000001255 -0.000000862 6 7 0.000000422 0.000002472 0.000000295 7 7 0.000000235 0.000001769 -0.000000530 8 7 0.000000328 0.000001671 0.000000081 9 7 -0.000000070 -0.000000759 -0.000000147 10 7 -0.000000610 -0.000003652 0.000000579 11 6 0.000000459 0.000002511 -0.000000433 12 6 0.000000402 0.000001963 0.000000211 13 6 0.000000153 0.000000949 0.000000100 14 6 0.000000100 0.000000703 -0.000000143 15 6 0.000000122 0.000000968 0.000000198 16 6 0.000000164 0.000001051 -0.000000125 17 6 0.000000299 0.000001106 0.000000237 18 6 0.000000146 0.000001187 0.000000789 19 6 0.000000427 0.000001281 0.000001064 20 6 0.000000412 0.000000977 0.000000768 21 6 0.000000008 0.000000260 0.000000074 22 6 -0.000000028 -0.000000177 -0.000000302 23 6 -0.000000205 -0.000000786 -0.000000976 24 6 -0.000000257 -0.000001039 -0.000000296 25 6 -0.000000273 -0.000001584 -0.000000202 26 6 -0.000000339 -0.000001968 -0.000000617 27 6 -0.000000460 -0.000002685 -0.000000421 28 6 -0.000000423 -0.000002701 0.000000074 29 6 -0.000000313 -0.000002196 0.000000457 30 6 -0.000000329 -0.000001770 0.000000381 31 6 -0.000000607 -0.000003082 0.000000678 32 1 0.000000453 0.000002782 -0.000000657 33 1 0.000000353 0.000001831 0.000000843 34 1 0.000000145 0.000001022 -0.000000600 35 1 0.000000218 0.000001121 0.000001035 36 1 0.000000025 0.000000050 0.000000452 37 1 -0.000000274 -0.000001028 -0.000001359 38 1 -0.000000381 -0.000001918 -0.000001048 39 1 -0.000000522 -0.000002838 -0.000000664 40 1 -0.000000389 -0.000002344 0.000001074 41 1 -0.000000255 -0.000001423 0.000000703 42 1 0.000000175 0.000000839 0.000000482 43 1 0.000000136 0.000000754 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000052 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 56 DE= -9.09D-13 DEPred=-7.00D-12 R= 1.30D-01 Trust test= 1.30D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00116 0.00174 0.00274 0.00688 Eigenvalues --- 0.00844 0.01080 0.01429 0.01468 0.01707 Eigenvalues --- 0.01762 0.01821 0.01889 0.01998 0.02014 Eigenvalues --- 0.02054 0.02089 0.02102 0.02147 0.02164 Eigenvalues --- 0.02175 0.02200 0.02206 0.02253 0.02291 Eigenvalues --- 0.02377 0.02492 0.02524 0.02599 0.02697 Eigenvalues --- 0.03093 0.03460 0.03854 0.04923 0.05557 Eigenvalues --- 0.05718 0.05907 0.06345 0.06654 0.07253 Eigenvalues --- 0.07948 0.08312 0.08957 0.09998 0.11920 Eigenvalues --- 0.13014 0.13656 0.14594 0.15034 0.15773 Eigenvalues --- 0.15856 0.15956 0.15998 0.16008 0.16190 Eigenvalues --- 0.16360 0.16788 0.17766 0.18865 0.20889 Eigenvalues --- 0.21778 0.22020 0.22218 0.22633 0.22985 Eigenvalues --- 0.23738 0.23939 0.24299 0.24585 0.24776 Eigenvalues --- 0.25051 0.25933 0.27313 0.27621 0.28251 Eigenvalues --- 0.29038 0.29837 0.30243 0.31679 0.32227 Eigenvalues --- 0.32832 0.33277 0.34173 0.34751 0.34988 Eigenvalues --- 0.35006 0.35242 0.35302 0.35384 0.35437 Eigenvalues --- 0.35457 0.35517 0.35685 0.35912 0.35999 Eigenvalues --- 0.36577 0.37411 0.39063 0.39573 0.42327 Eigenvalues --- 0.42468 0.43544 0.44513 0.45715 0.45824 Eigenvalues --- 0.46420 0.46893 0.47721 0.48580 0.48871 Eigenvalues --- 0.50116 0.51023 0.51957 0.52214 0.53507 Eigenvalues --- 0.54644 0.55286 0.56855 0.58550 0.60983 Eigenvalues --- 0.63873 0.67498 1.29464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.57312020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14532 0.85468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95002 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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-0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.575000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649392 5.299947 7.297995 2 9 0 -1.111986 7.918992 3.843914 3 9 0 3.888011 9.620489 3.884601 4 8 0 3.115851 5.624278 4.903874 5 1 0 3.257153 5.387583 3.965590 6 7 0 5.254061 7.458864 0.949410 7 7 0 4.347824 6.054547 2.457122 8 7 0 4.950356 7.089366 3.081316 9 7 0 2.054750 7.542578 8.479398 10 7 0 -0.391116 9.414556 15.446009 11 6 0 4.553209 6.322045 1.180071 12 6 0 5.482192 7.915830 2.169062 13 6 0 4.939616 7.173864 4.533774 14 6 0 3.540228 6.926822 5.063323 15 6 0 2.419415 8.004965 4.927827 16 6 0 1.063704 7.508214 4.596299 17 6 0 0.116916 8.358461 4.155738 18 6 0 0.344845 9.789841 4.256581 19 6 0 1.632316 10.179307 4.202697 20 6 0 2.658056 9.344002 4.365637 21 6 0 3.076233 7.577520 6.296752 22 6 0 2.297396 6.917379 7.365224 23 6 0 1.011307 5.521751 8.873281 24 6 0 1.324776 6.764744 9.351570 25 6 0 0.953790 7.318426 10.667676 26 6 0 0.291727 6.537792 11.624915 27 6 0 -0.057361 7.072009 12.854838 28 6 0 0.257859 8.405334 13.143958 29 6 0 0.922078 9.194939 12.199189 30 6 0 1.265506 8.649980 10.971003 31 6 0 -0.101661 8.964307 14.419098 32 1 0 4.184409 5.675254 0.397245 33 1 0 6.010514 8.819317 2.436998 34 1 0 0.834941 6.457423 4.724305 35 1 0 -0.487056 10.425613 4.554537 36 1 0 3.703384 8.371763 6.689402 37 1 0 0.448417 4.732501 9.349619 38 1 0 0.048559 5.501930 11.415311 39 1 0 -0.569256 6.464412 13.592396 40 1 0 1.163842 10.226388 12.429862 41 1 0 1.779373 9.252108 10.231365 42 1 0 5.326231 8.148717 4.819786 43 1 0 5.585200 6.391843 4.942430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139580 0.000000 3 F 5.943883 5.281734 0.000000 4 O 2.826218 4.925834 4.195812 0.000000 5 H 3.701013 5.050961 4.280424 0.977941 0.000000 6 N 7.613086 7.008311 3.892822 4.855453 4.168355 7 N 5.593300 5.933706 3.868470 2.772992 1.977341 8 N 5.646128 6.166184 2.860144 2.972138 2.558308 9 N 2.566987 5.626510 5.365698 4.194065 5.144340 10 N 9.353278 11.720280 12.329618 11.738894 12.701433 11 C 6.848783 6.460707 4.317025 4.052109 3.211245 12 C 6.916585 6.803552 2.896610 4.281352 3.817112 13 C 4.688076 6.136205 2.741035 2.421633 2.518792 14 C 3.348991 4.910647 2.960773 1.379180 1.911650 15 C 3.678009 3.695004 2.419713 2.480577 2.911767 16 C 3.538169 2.338472 3.597906 2.802700 3.115459 17 C 4.645080 1.341852 3.985898 4.126630 4.327049 18 C 5.577741 2.406809 3.566662 5.044738 5.286406 19 C 5.778349 3.573366 2.345554 4.841571 5.065266 20 C 5.096127 4.063996 1.349307 3.786241 4.021468 21 C 2.868048 4.865614 3.263614 2.399339 3.203571 22 C 1.743707 5.002673 4.685252 2.898313 3.849535 23 C 1.714024 5.962354 7.068380 4.493975 5.398820 24 C 2.543261 6.132240 6.679311 4.928551 5.885528 25 C 3.989094 7.154848 7.740753 6.384831 7.345175 26 C 4.700825 8.026338 9.074620 7.347284 8.293491 27 C 6.077147 9.111880 10.125505 8.682340 9.635457 28 C 6.764250 9.412960 10.019495 9.154309 10.116571 29 C 6.302512 8.693450 8.837998 8.413316 9.367000 30 C 4.986088 7.548656 7.618170 7.027710 7.980332 31 C 8.197795 10.674641 11.283780 10.585257 11.547745 32 H 7.361217 6.705646 5.273934 4.631859 3.698059 33 H 7.418534 7.315737 2.691180 4.967174 4.657723 34 H 2.937169 2.588783 4.475637 2.434939 2.754508 35 H 6.193822 2.679305 4.498694 6.012969 6.304578 36 H 3.745039 5.611559 3.075762 3.328960 4.064923 37 H 2.444074 6.549914 8.098744 5.260715 6.107856 38 H 4.422189 8.032129 9.402951 7.198754 8.112120 39 H 6.774796 9.871335 11.138641 9.475033 10.415198 40 H 7.130333 9.177253 8.989421 9.034946 9.971955 41 H 4.923528 7.136994 6.698020 6.582513 7.508550 42 H 5.270308 6.515807 2.260345 3.356432 3.554518 43 H 4.715030 6.956380 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142412 0.000000 10 N 15.679417 14.228788 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411910 12 C 1.322275 2.198668 1.340933 7.190759 14.595179 13 C 3.609399 2.432195 1.454953 4.901668 12.349667 14 C 4.488270 2.864499 2.437875 3.775628 11.377366 15 C 4.915409 3.691513 3.263983 3.600061 10.978077 16 C 5.555297 4.180271 4.192454 4.007719 11.111564 17 C 6.122097 5.108218 5.111470 4.807796 11.350931 18 C 6.361701 5.763186 5.466676 5.079976 11.219883 19 C 5.576892 5.237810 4.670612 5.041921 11.449506 20 C 4.686534 4.161521 3.462298 4.531240 11.492478 21 C 5.775039 4.321937 3.753619 2.410102 9.955206 22 C 7.085036 5.388710 5.041789 1.300436 8.874857 23 C 9.194623 7.251436 7.177770 2.308172 7.766690 24 C 9.301471 7.561522 7.250262 1.377886 6.863525 25 C 10.628111 8.973854 8.577754 2.459862 5.388413 26 C 11.808452 10.036627 9.746802 3.743277 4.831439 27 C 13.042242 11.338138 10.981769 4.881283 3.509001 28 C 13.212298 11.681715 11.180700 5.072601 2.595985 29 C 12.179390 10.793779 10.188035 4.224937 3.509209 30 C 10.851712 9.419295 8.846513 2.838546 4.832665 31 C 14.573353 13.090206 12.553230 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167347 33 H 2.153130 3.226282 2.128805 7.334080 14.511015 34 H 5.897571 4.200331 4.476093 4.094657 11.189405 35 H 7.399930 6.847001 6.547242 5.493378 10.938720 36 H 6.015438 4.867955 4.027129 2.570919 9.722680 37 H 10.054391 8.028680 8.069318 3.351734 7.732556 38 H 11.851663 9.951794 9.798114 4.099833 5.634579 39 H 13.955108 12.179490 11.888628 5.847272 3.488691 40 H 12.497594 11.269319 10.562855 4.858263 3.489141 41 H 10.071935 8.789777 8.115158 2.463273 5.650657 42 H 3.932037 3.305300 2.070214 4.945983 12.132889 43 H 4.146371 2.796717 2.086459 5.128197 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622997 1.516489 0.000000 15 C 4.629360 4.123025 2.682801 1.561081 0.000000 16 C 5.025361 5.057733 3.890809 2.586368 1.481426 17 C 5.716842 5.738379 4.980423 3.819995 2.454095 18 C 6.261059 5.853374 5.294535 4.365569 2.817836 19 C 5.704941 4.907193 4.481131 3.867746 2.423448 20 C 4.782433 3.852319 3.153298 2.666037 1.471743 21 C 5.471572 4.789667 2.596772 1.469709 1.577363 22 C 6.610539 6.175753 3.881265 2.616002 2.671822 23 C 8.507116 8.406366 6.082139 4.783874 4.869879 24 C 8.797281 8.378397 6.037020 4.829447 4.722910 25 C 10.196237 9.648304 7.316588 6.184803 5.963662 26 C 11.282799 10.874423 8.502455 7.332025 7.178485 27 C 12.574577 12.065840 9.706712 8.583206 8.357172 28 C 12.881176 12.164769 9.877784 8.846276 8.505141 29 C 11.952389 11.092079 8.887291 7.932191 7.518694 30 C 10.587286 9.787420 7.557508 6.560817 6.186075 31 C 14.280099 13.503411 11.240098 10.244278 9.867137 32 H 1.080356 3.137476 4.463971 4.873774 5.391561 33 H 3.152772 1.080372 2.872422 4.072031 4.445604 34 H 5.138623 5.500288 4.171085 2.766559 2.224155 35 H 7.323289 6.900827 6.326379 5.359050 3.800849 36 H 5.939383 4.879089 2.758616 2.181423 2.210489 37 H 9.279951 9.329142 7.023068 5.722471 5.843466 38 H 11.212698 10.992925 8.606587 7.387139 7.346672 39 H 13.428541 13.008428 10.625894 9.478753 9.294095 40 H 12.381014 11.369734 9.269443 8.414288 7.924122 41 H 9.909862 8.972025 6.838770 5.934326 5.485666 42 H 4.145096 2.665502 1.087020 2.177647 2.912373 43 H 3.901952 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735153 4.064130 3.638579 2.650384 22 C 3.088370 4.139083 4.661240 4.591740 3.875060 23 C 4.716074 5.576923 6.322554 6.625167 6.135164 24 C 4.820115 5.567362 6.005863 6.185847 5.769725 25 C 6.075338 6.647358 6.897888 7.102183 6.835435 26 C 7.137164 7.689863 8.054254 8.375388 8.134583 27 C 8.345689 8.795434 9.026539 9.347184 9.197933 28 C 8.632304 8.989446 8.994993 9.218582 9.148822 29 C 7.789033 8.126812 7.985745 8.088096 8.024984 30 C 6.479291 6.917519 6.872436 6.948623 6.786142 31 C 9.998283 10.283549 10.205765 10.433492 10.432271 32 H 5.543518 6.153890 6.823969 6.425039 5.615835 33 H 5.554503 6.156375 6.029313 4.912829 3.903066 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382848 3.706783 2.727241 37 H 5.538702 6.343018 7.178193 7.586838 7.140625 38 H 7.180154 7.801655 8.349933 8.741163 8.442090 39 H 9.202491 9.649288 9.952462 10.335076 10.190223 40 H 8.292358 8.546714 8.225805 8.240627 8.248818 41 H 5.941996 6.362044 6.168069 6.101325 5.931887 42 H 4.316170 5.255655 5.274912 4.260176 2.958735 43 H 4.670120 5.864180 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020203 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422153 28 C 7.450687 6.306147 5.207822 4.267558 2.792428 29 C 6.488081 5.517789 4.956000 3.765229 2.422362 30 C 5.126161 4.131386 3.775032 2.485999 1.400789 31 C 8.831461 7.726742 6.621629 5.705492 4.230374 32 H 6.296892 7.325054 9.051813 9.462791 10.891220 33 H 5.004974 6.456936 8.791573 8.601670 9.775848 34 H 2.958141 3.053651 4.256828 4.663256 6.006589 35 H 4.883029 5.287801 6.704066 6.300493 7.007219 36 H 1.085502 2.132784 4.487669 3.915025 4.949389 37 H 4.931486 3.482849 1.080120 2.213147 2.946130 38 H 6.298772 4.843962 2.718307 2.735408 2.162882 39 H 8.231344 6.870265 5.065257 4.654263 3.406316 40 H 6.949014 6.155083 5.899673 4.635165 3.406708 41 H 4.468476 3.732837 4.043498 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201942 7.348839 43 H 3.087868 4.117739 6.093369 6.142539 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914593 13.233864 13.614323 12.740363 11.365445 33 H 11.060186 12.182101 12.161555 11.015156 9.765911 34 H 6.922424 8.202407 8.661289 7.960871 6.634299 35 H 8.106288 8.962494 8.855200 7.870255 6.884431 36 H 6.273925 7.337926 7.316697 6.226639 4.934852 37 H 2.908711 4.244486 5.284223 5.315802 4.317772 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616907 9.731619 9.749157 8.657178 7.387707 43 H 8.526298 9.742038 9.984976 9.069873 7.752588 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451782 4.168978 0.000000 34 H 10.057371 5.527583 6.131630 0.000000 35 H 9.979655 7.853125 7.020155 4.186052 0.000000 36 H 8.635837 6.862491 4.858611 3.969164 5.131835 37 H 6.626491 9.746354 9.768487 4.951594 7.501963 38 H 4.586214 11.770007 11.276527 6.804477 8.461664 39 H 2.674239 14.047494 13.163657 8.978577 9.868169 40 H 2.674211 13.214406 11.194973 8.584223 8.048969 41 H 4.599807 10.737225 8.879303 6.247393 6.224162 42 H 11.057757 5.194290 2.568196 4.800133 6.248913 43 H 11.347475 4.809826 3.514359 4.755717 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627812 2.240310 0.000000 39 H 8.339350 4.694287 2.459221 0.000000 40 H 6.545364 6.338968 4.959201 4.302043 0.000000 41 H 4.125812 4.793304 4.296658 4.958208 2.482235 42 H 2.485728 7.482178 8.852132 10.702912 8.919386 43 H 3.242410 6.968735 8.564142 10.616237 9.503356 41 42 43 41 H 0.000000 42 H 6.563753 0.000000 43 H 7.116057 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423112687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000030 0.000022 -0.000015 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3311 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2813 1304. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 -0.000000245 -0.000001076 2 9 0.000000247 0.000001382 -0.000000122 3 9 0.000000368 0.000001256 0.000000989 4 8 0.000000153 0.000000859 -0.000000813 5 1 0.000000163 0.000001215 -0.000000896 6 7 0.000000484 0.000002559 0.000000067 7 7 0.000000325 0.000001887 -0.000000419 8 7 0.000000198 0.000001549 -0.000000037 9 7 -0.000000124 -0.000000650 0.000000026 10 7 -0.000000609 -0.000003644 0.000000571 11 6 0.000000379 0.000002435 -0.000000240 12 6 0.000000417 0.000001887 0.000000448 13 6 0.000000081 0.000000914 0.000000070 14 6 0.000000076 0.000000863 -0.000000154 15 6 0.000000220 0.000000718 0.000000279 16 6 0.000000039 0.000001056 -0.000000147 17 6 0.000000306 0.000001321 0.000000174 18 6 0.000000326 0.000001229 0.000000872 19 6 0.000000053 0.000001148 0.000001022 20 6 0.000000288 0.000001146 0.000000767 21 6 0.000000106 0.000000247 0.000000009 22 6 -0.000000111 -0.000000201 -0.000000266 23 6 -0.000000202 -0.000000762 -0.000000892 24 6 -0.000000228 -0.000001065 -0.000000501 25 6 -0.000000307 -0.000001581 -0.000000136 26 6 -0.000000383 -0.000002010 -0.000000652 27 6 -0.000000464 -0.000002425 -0.000000312 28 6 -0.000000453 -0.000002773 0.000000115 29 6 -0.000000366 -0.000002237 0.000000627 30 6 -0.000000269 -0.000001814 0.000000337 31 6 -0.000000559 -0.000003154 0.000000537 32 1 0.000000462 0.000002806 -0.000000700 33 1 0.000000332 0.000001891 0.000000829 34 1 0.000000156 0.000000970 -0.000000593 35 1 0.000000300 0.000001072 0.000001036 36 1 0.000000060 0.000000097 0.000000465 37 1 -0.000000283 -0.000001006 -0.000001354 38 1 -0.000000385 -0.000001934 -0.000001138 39 1 -0.000000546 -0.000002831 -0.000000712 40 1 -0.000000344 -0.000002376 0.000001065 41 1 -0.000000189 -0.000001403 0.000000672 42 1 0.000000163 0.000000839 0.000000472 43 1 0.000000151 0.000000765 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000035 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 57 DE= 1.96D-11 DEPred=-2.57D-11 R=-7.59D-01 Trust test=-7.59D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00172 0.00179 0.00290 0.00606 Eigenvalues --- 0.01031 0.01197 0.01363 0.01422 0.01564 Eigenvalues --- 0.01729 0.01827 0.01871 0.02001 0.02024 Eigenvalues --- 0.02052 0.02084 0.02109 0.02147 0.02158 Eigenvalues --- 0.02170 0.02198 0.02206 0.02216 0.02309 Eigenvalues --- 0.02371 0.02510 0.02548 0.02618 0.02668 Eigenvalues --- 0.03064 0.03501 0.03661 0.05043 0.05616 Eigenvalues --- 0.05780 0.05871 0.06522 0.06683 0.07251 Eigenvalues --- 0.08099 0.08405 0.09035 0.09732 0.11537 Eigenvalues --- 0.13081 0.13179 0.14045 0.15126 0.15772 Eigenvalues --- 0.15855 0.15955 0.15998 0.15999 0.16132 Eigenvalues --- 0.16382 0.16805 0.17724 0.18230 0.20672 Eigenvalues --- 0.21681 0.21945 0.22480 0.22728 0.23146 Eigenvalues --- 0.23765 0.23953 0.24251 0.24541 0.24762 Eigenvalues --- 0.25145 0.25977 0.26869 0.27580 0.28372 Eigenvalues --- 0.29705 0.30318 0.30857 0.31675 0.32359 Eigenvalues --- 0.32707 0.33209 0.34268 0.34670 0.34992 Eigenvalues --- 0.35025 0.35272 0.35330 0.35423 0.35440 Eigenvalues --- 0.35458 0.35526 0.35682 0.35923 0.36006 Eigenvalues --- 0.36355 0.37342 0.39253 0.39896 0.42414 Eigenvalues --- 0.42510 0.43974 0.44669 0.45799 0.46156 Eigenvalues --- 0.46473 0.47387 0.47800 0.48976 0.49436 Eigenvalues --- 0.50529 0.51057 0.52058 0.52258 0.53616 Eigenvalues --- 0.54877 0.55498 0.56862 0.58577 0.60746 Eigenvalues --- 0.63674 0.67943 1.29346 Eigenvalue 1 is 3.98D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50449 0.50381 0.47875 0.47807 0.06088 D90 D83 D4 D99 D76 1 0.06020 0.05997 -0.04858 -0.04691 -0.04145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.29306643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80031 0.19969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.231140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649406 5.299942 7.298000 2 9 0 -1.111988 7.918995 3.843927 3 9 0 3.888010 9.620485 3.884592 4 8 0 3.115852 5.624277 4.903873 5 1 0 3.257151 5.387583 3.965589 6 7 0 5.254059 7.458863 0.949408 7 7 0 4.347821 6.054547 2.457120 8 7 0 4.950355 7.089364 3.081314 9 7 0 2.054750 7.542579 8.479396 10 7 0 -0.391125 9.414557 15.446005 11 6 0 4.553206 6.322045 1.180069 12 6 0 5.482191 7.915829 2.169060 13 6 0 4.939615 7.173863 4.533772 14 6 0 3.540228 6.926820 5.063322 15 6 0 2.419417 8.004965 4.927829 16 6 0 1.063704 7.508216 4.596306 17 6 0 0.116916 8.358463 4.155748 18 6 0 0.344846 9.789844 4.256587 19 6 0 1.632318 10.179306 4.202698 20 6 0 2.658058 9.344001 4.365635 21 6 0 3.076237 7.577519 6.296752 22 6 0 2.297400 6.917378 7.365224 23 6 0 1.011316 5.521748 8.873285 24 6 0 1.324778 6.764745 9.351569 25 6 0 0.953790 7.318427 10.667675 26 6 0 0.291724 6.537793 11.624912 27 6 0 -0.057366 7.072009 12.854834 28 6 0 0.257855 8.405334 13.143954 29 6 0 0.922076 9.194940 12.199187 30 6 0 1.265506 8.649981 10.971002 31 6 0 -0.101668 8.964307 14.419095 32 1 0 4.184404 5.675256 0.397243 33 1 0 6.010512 8.819316 2.436997 34 1 0 0.834940 6.457425 4.724314 35 1 0 -0.487052 10.425617 4.554547 36 1 0 3.703390 8.371760 6.689402 37 1 0 0.448430 4.732497 9.349625 38 1 0 0.048556 5.501932 11.415304 39 1 0 -0.569263 6.464413 13.592390 40 1 0 1.163840 10.226388 12.429862 41 1 0 1.779375 9.252109 10.231366 42 1 0 5.326230 8.148717 4.819783 43 1 0 5.585202 6.391843 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139588 0.000000 3 F 5.943887 5.281733 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701012 5.050963 4.280421 0.977941 0.000000 6 N 7.613086 7.008317 3.892814 4.855454 4.168356 7 N 5.593299 5.933710 3.868465 2.772991 1.977342 8 N 5.646126 6.166188 2.860141 2.972138 2.558308 9 N 2.566987 5.626499 5.365702 4.194066 5.144340 10 N 9.353277 11.720262 12.329625 11.738894 12.701432 11 C 6.848783 6.460713 4.317017 4.052109 3.211246 12 C 6.916584 6.803557 2.896604 4.281352 3.817112 13 C 4.688072 6.136205 2.741034 2.421633 2.518793 14 C 3.348989 4.910647 2.960775 1.379180 1.911650 15 C 3.678013 3.695004 2.419714 2.480579 2.911768 16 C 3.538174 2.338472 3.597906 2.802701 3.115461 17 C 4.645087 1.341853 3.985898 4.126631 4.327051 18 C 5.577749 2.406809 3.566662 5.044740 5.286407 19 C 5.778355 3.573365 2.345554 4.841571 5.065266 20 C 5.096132 4.063996 1.349307 3.786241 4.021467 21 C 2.868048 4.865613 3.263618 2.399340 3.203571 22 C 1.743707 5.002669 4.685256 2.898314 3.849535 23 C 1.714024 5.962353 7.068385 4.493975 5.398820 24 C 2.543261 6.132230 6.679315 4.928551 5.885527 25 C 3.989094 7.154834 7.740758 6.384831 7.345175 26 C 4.700823 8.026322 9.074624 7.347283 8.293489 27 C 6.077145 9.111864 10.125510 8.682339 9.635455 28 C 6.764248 9.412943 10.019501 9.154308 10.116570 29 C 6.302512 8.693436 8.838006 8.413316 9.367000 30 C 4.986089 7.548644 7.618177 7.027710 7.980333 31 C 8.197794 10.674624 11.283787 10.585257 11.547745 32 H 7.361218 6.705652 5.273925 4.631859 3.698060 33 H 7.418530 7.315739 2.691174 4.967173 4.657723 34 H 2.937172 2.588783 4.475636 2.434941 2.754511 35 H 6.193831 2.679306 4.498694 6.012970 6.304579 36 H 3.745038 5.611559 3.075769 3.328960 4.064923 37 H 2.444075 6.549915 8.098748 5.260715 6.107855 38 H 4.422184 8.032111 9.402953 7.198750 8.112116 39 H 6.774794 9.871317 11.138645 9.475032 10.415196 40 H 7.130333 9.177240 8.989430 9.034948 9.971956 41 H 4.923530 7.136984 6.698028 6.582515 7.508551 42 H 5.270305 6.515805 2.260345 3.356432 3.554518 43 H 4.715024 6.956382 3.797842 2.586181 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142412 0.000000 10 N 15.679418 14.228788 13.668339 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411910 12 C 1.322275 2.198668 1.340933 7.190759 14.595180 13 C 3.609399 2.432195 1.454953 4.901669 12.349669 14 C 4.488271 2.864499 2.437875 3.775628 11.377366 15 C 4.915410 3.691514 3.263984 3.600058 10.978074 16 C 5.555301 4.180275 4.192457 4.007711 11.111554 17 C 6.122102 5.108222 5.111473 4.807786 11.350918 18 C 6.361704 5.763188 5.466678 5.079969 11.219873 19 C 5.576891 5.237809 4.670612 5.041917 11.449503 20 C 4.686531 4.161519 3.462296 4.531239 11.492479 21 C 5.775038 4.321937 3.753618 2.410103 9.955207 22 C 7.085036 5.388710 5.041789 1.300436 8.874856 23 C 9.194623 7.251435 7.177769 2.308172 7.766688 24 C 9.301471 7.561521 7.250261 1.377886 6.863524 25 C 10.628111 8.973854 8.577755 2.459862 5.388412 26 C 11.808451 10.036626 9.746801 3.743277 4.831439 27 C 13.042241 11.338137 10.981769 4.881283 3.509001 28 C 13.212298 11.681715 11.180700 5.072601 2.595985 29 C 12.179391 10.793780 10.188037 4.224937 3.509209 30 C 10.851712 9.419296 8.846514 2.838546 4.832665 31 C 14.573353 13.090206 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167346 33 H 2.153131 3.226282 2.128805 7.334078 14.511015 34 H 5.897576 4.200335 4.476096 4.094647 11.189393 35 H 7.399933 6.847003 6.547243 5.493369 10.938707 36 H 6.015437 4.867954 4.027127 2.570921 9.722684 37 H 10.054391 8.028679 8.069317 3.351734 7.732553 38 H 11.851659 9.951790 9.798110 4.099831 5.634581 39 H 13.955107 12.179489 11.888628 5.847272 3.488691 40 H 12.497596 11.269320 10.562858 4.858264 3.489141 41 H 10.071936 8.789779 8.115159 2.463274 5.650657 42 H 3.932036 3.305300 2.070214 4.945984 12.132893 43 H 4.146371 2.796719 2.086459 5.128199 12.457062 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629361 4.123025 2.682800 1.561081 0.000000 16 C 5.025366 5.057736 3.890809 2.586368 1.481427 17 C 5.716846 5.738382 4.980423 3.819995 2.454095 18 C 6.261061 5.853376 5.294534 4.365569 2.817836 19 C 5.704939 4.907192 4.481129 3.867747 2.423448 20 C 4.782430 3.852317 3.153296 2.666037 1.471743 21 C 5.471571 4.789667 2.596770 1.469709 1.577363 22 C 6.610539 6.175753 3.881264 2.616002 2.671822 23 C 8.507116 8.406365 6.082137 4.783873 4.869880 24 C 8.797281 8.378396 6.037019 4.829446 4.722908 25 C 10.196237 9.648304 7.316589 6.184803 5.963659 26 C 11.282797 10.874422 8.502455 7.332024 7.178481 27 C 12.574576 12.065840 9.706713 8.583206 8.357169 28 C 12.881176 12.164769 9.877786 8.846276 8.505138 29 C 11.952389 11.092080 8.887293 7.932191 7.518692 30 C 10.587286 9.787420 7.557509 6.560817 6.186073 31 C 14.280098 13.503412 11.240100 10.244278 9.867134 32 H 1.080355 3.137475 4.463971 4.873774 5.391561 33 H 3.152771 1.080372 2.872421 4.072030 4.445602 34 H 5.138628 5.500291 4.171085 2.766558 2.224155 35 H 7.323292 6.900829 6.326378 5.359050 3.800849 36 H 5.939383 4.879088 2.758614 2.181423 2.210490 37 H 9.279951 9.329141 7.023066 5.722470 5.843468 38 H 11.212694 10.992921 8.606585 7.387135 7.346666 39 H 13.428540 13.008427 10.625894 9.478752 9.294091 40 H 12.381015 11.369736 9.269446 8.414290 7.924121 41 H 9.909863 8.972027 6.838772 5.934327 5.485665 42 H 4.145095 2.665501 1.087020 2.177646 2.912370 43 H 3.901952 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733631 2.358308 1.332826 0.000000 21 C 2.635642 3.735152 4.064130 3.638580 2.650386 22 C 3.088366 4.139080 4.661239 4.591741 3.875062 23 C 4.716073 5.576922 6.322556 6.625170 6.135167 24 C 4.820108 5.567354 6.005858 6.185846 5.769726 25 C 6.075329 6.647348 6.897881 7.102180 6.835436 26 C 7.137154 7.689851 8.054245 8.375385 8.134582 27 C 8.345679 8.795422 9.026530 9.347181 9.197933 28 C 8.632295 8.989434 8.994983 9.218579 9.148823 29 C 7.789025 8.126801 7.985737 8.088094 8.024985 30 C 6.479283 6.917510 6.872428 6.948621 6.786143 31 C 9.998274 10.283536 10.205755 10.433489 10.432272 32 H 5.543523 6.153895 6.823971 6.425037 5.615832 33 H 5.554504 6.156376 6.029312 4.912826 3.903062 34 H 1.082996 2.110160 3.400585 3.841913 3.432889 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382849 3.706786 2.727245 37 H 5.538702 6.343019 7.178197 7.586843 7.140629 38 H 7.180142 7.801641 8.349923 8.741157 8.442087 39 H 9.202480 9.649274 9.952452 10.335072 10.190223 40 H 8.292351 8.546705 8.225797 8.240626 8.248821 41 H 5.941990 6.362036 6.168063 6.101324 5.931890 42 H 4.316168 5.255653 5.274910 4.260173 2.958732 43 H 4.670121 5.864180 6.283161 5.524253 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101133 4.723532 3.020200 2.507348 1.401436 27 C 7.285839 5.975337 4.404330 3.778571 2.422152 28 C 7.450687 6.306146 5.207820 4.267557 2.792428 29 C 6.488082 5.517790 4.955999 3.765228 2.422362 30 C 5.126162 4.131386 3.775032 2.485999 1.400789 31 C 8.831462 7.726741 6.621628 5.705492 4.230374 32 H 6.296891 7.325054 9.051814 9.462791 10.891219 33 H 5.004971 6.456934 8.791571 8.601667 9.775846 34 H 2.958138 3.053646 4.256825 4.663248 6.006579 35 H 4.883029 5.287799 6.704069 6.300487 7.007210 36 H 1.085502 2.132785 4.487669 3.915026 4.949391 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298769 4.843959 2.718301 2.735405 2.162881 39 H 8.231344 6.870264 5.065255 4.654262 3.406316 40 H 6.949015 6.155084 5.899673 4.635165 3.406708 41 H 4.468477 3.732838 4.043499 2.677252 2.147343 42 H 2.751394 4.143582 6.476907 6.201942 7.348840 43 H 3.087867 4.117738 6.093367 6.142539 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428171 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914591 13.233862 13.614322 12.740363 11.365445 33 H 11.060184 12.182100 12.161554 11.015155 9.765910 34 H 6.922412 8.202395 8.661277 7.960861 6.634290 35 H 8.106277 8.962482 8.855188 7.870244 6.884421 36 H 6.273927 7.337928 7.316700 6.226642 4.934854 37 H 2.908708 4.244483 5.284220 5.315801 4.317772 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616907 9.731621 9.749159 8.657180 7.387709 43 H 8.526300 9.742041 9.984979 9.069876 7.752591 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451782 4.168978 0.000000 34 H 10.057359 5.527589 6.131631 0.000000 35 H 9.979642 7.853127 7.020154 4.186052 0.000000 36 H 8.635840 6.862490 4.858607 3.969163 5.131836 37 H 6.626488 9.746355 9.768484 4.951592 7.501967 38 H 4.586215 11.770002 11.276523 6.804463 8.461652 39 H 2.674239 14.047492 13.163655 8.978564 9.868157 40 H 2.674211 13.214406 11.194974 8.584214 8.048958 41 H 4.599807 10.737225 8.879303 6.247386 6.224153 42 H 11.057760 5.194289 2.568193 4.800132 6.248909 43 H 11.347479 4.809827 3.514356 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627811 2.240303 0.000000 39 H 8.339352 4.694283 2.459222 0.000000 40 H 6.545368 6.338967 4.959201 4.302043 0.000000 41 H 4.125816 4.793305 4.296658 4.958209 2.482235 42 H 2.485725 7.482176 8.852130 10.702913 8.919389 43 H 3.242407 6.968733 8.564141 10.616240 9.503359 41 42 43 41 H 0.000000 42 H 6.563755 0.000000 43 H 7.116059 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424754167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2656 2454. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 -0.000000174 -0.000000961 2 9 0.000000400 0.000001422 -0.000000079 3 9 0.000000407 0.000001265 0.000001054 4 8 -0.000000027 0.000000878 -0.000000721 5 1 0.000000201 0.000001208 -0.000000974 6 7 0.000000463 0.000002454 0.000000244 7 7 0.000000406 0.000001969 -0.000000629 8 7 0.000000285 0.000001693 -0.000000001 9 7 -0.000000079 -0.000000867 -0.000000065 10 7 -0.000000527 -0.000003677 0.000000472 11 6 0.000000246 0.000002185 -0.000000377 12 6 0.000000336 0.000002097 0.000000641 13 6 0.000000195 0.000000932 -0.000000103 14 6 0.000000336 0.000001005 -0.000000285 15 6 0.000000127 0.000000420 0.000000235 16 6 0.000000188 0.000001039 -0.000000139 17 6 -0.000000051 0.000001422 0.000000062 18 6 0.000000396 0.000001042 0.000000790 19 6 0.000000222 0.000001033 0.000001158 20 6 0.000000109 0.000001474 0.000000806 21 6 0.000000024 0.000000283 0.000000139 22 6 0.000000027 -0.000000043 -0.000000118 23 6 -0.000000132 -0.000000788 -0.000001220 24 6 -0.000000179 -0.000001023 -0.000000352 25 6 -0.000000262 -0.000001638 -0.000000292 26 6 -0.000000339 -0.000001856 -0.000000575 27 6 -0.000000429 -0.000002656 -0.000000596 28 6 -0.000000432 -0.000002539 0.000000218 29 6 -0.000000375 -0.000002346 0.000000583 30 6 -0.000000327 -0.000001765 0.000000385 31 6 -0.000000654 -0.000003137 0.000000687 32 1 0.000000458 0.000002736 -0.000000741 33 1 0.000000425 0.000001870 0.000000765 34 1 0.000000125 0.000000871 -0.000000591 35 1 0.000000278 0.000001099 0.000001038 36 1 0.000000006 0.000000083 0.000000455 37 1 -0.000000214 -0.000001007 -0.000001403 38 1 -0.000000433 -0.000001881 -0.000000950 39 1 -0.000000539 -0.000002827 -0.000000638 40 1 -0.000000378 -0.000002336 0.000001096 41 1 -0.000000246 -0.000001480 0.000000697 42 1 0.000000194 0.000000837 0.000000509 43 1 0.000000112 0.000000722 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000077 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 58 DE= 6.37D-12 DEPred=-2.23D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00135 0.00170 0.00288 0.00709 Eigenvalues --- 0.00840 0.01198 0.01365 0.01443 0.01606 Eigenvalues --- 0.01707 0.01820 0.01848 0.01999 0.02006 Eigenvalues --- 0.02050 0.02074 0.02100 0.02148 0.02160 Eigenvalues --- 0.02173 0.02197 0.02206 0.02234 0.02298 Eigenvalues --- 0.02353 0.02503 0.02529 0.02602 0.02698 Eigenvalues --- 0.03126 0.03460 0.03707 0.05086 0.05594 Eigenvalues --- 0.05742 0.05867 0.06533 0.06660 0.07249 Eigenvalues --- 0.08048 0.08316 0.08973 0.09479 0.11845 Eigenvalues --- 0.12458 0.13205 0.14392 0.14710 0.15750 Eigenvalues --- 0.15804 0.15954 0.15997 0.16001 0.16106 Eigenvalues --- 0.16401 0.16831 0.17777 0.18283 0.20796 Eigenvalues --- 0.21498 0.21889 0.22513 0.22693 0.23004 Eigenvalues --- 0.23608 0.23874 0.24225 0.24510 0.24678 Eigenvalues --- 0.24991 0.25934 0.26842 0.27605 0.28310 Eigenvalues --- 0.29455 0.29957 0.30281 0.31631 0.32220 Eigenvalues --- 0.32630 0.33204 0.34168 0.34535 0.34983 Eigenvalues --- 0.35012 0.35233 0.35299 0.35408 0.35443 Eigenvalues --- 0.35463 0.35503 0.35677 0.35908 0.36005 Eigenvalues --- 0.36440 0.36873 0.38668 0.39731 0.42410 Eigenvalues --- 0.42606 0.43273 0.44304 0.44893 0.45795 Eigenvalues --- 0.46121 0.46924 0.47605 0.48221 0.48800 Eigenvalues --- 0.50220 0.51045 0.51787 0.52201 0.53413 Eigenvalues --- 0.54565 0.55182 0.56870 0.58532 0.60285 Eigenvalues --- 0.63537 0.67470 1.29431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.35971103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32431 0.67569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D92 -3.13174 0.00000 0.00000 -0.00000 -0.00000 -3.13174 D93 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D95 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D96 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13912 D97 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13405 -0.00000 -0.00000 0.00000 0.00000 3.13405 D100 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.937680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649370 5.299957 7.297988 2 9 0 -1.111985 7.918974 3.843881 3 9 0 3.888005 9.620493 3.884604 4 8 0 3.115852 5.624282 4.903878 5 1 0 3.257161 5.387583 3.965596 6 7 0 5.254070 7.458863 0.949418 7 7 0 4.347837 6.054545 2.457130 8 7 0 4.950359 7.089370 3.081324 9 7 0 2.054746 7.542580 8.479400 10 7 0 -0.391085 9.414547 15.446026 11 6 0 4.553226 6.322040 1.180079 12 6 0 5.482193 7.915836 2.169069 13 6 0 4.939613 7.173872 4.533781 14 6 0 3.540224 6.926827 5.063325 15 6 0 2.419407 8.004965 4.927822 16 6 0 1.063701 7.508208 4.596285 17 6 0 0.116913 8.358449 4.155715 18 6 0 0.344834 9.789831 4.256555 19 6 0 1.632304 10.179301 4.202679 20 6 0 2.658047 9.344002 4.365630 21 6 0 3.076221 7.577526 6.296750 22 6 0 2.297385 6.917385 7.365222 23 6 0 1.011289 5.521760 8.873276 24 6 0 1.324768 6.764749 9.351570 25 6 0 0.953790 7.318427 10.667680 26 6 0 0.291715 6.537797 11.624914 27 6 0 -0.057365 7.072011 12.854840 28 6 0 0.257874 8.405329 13.143968 29 6 0 0.922104 9.194931 12.199204 30 6 0 1.265525 8.649974 10.971015 31 6 0 -0.101638 8.964300 14.419113 32 1 0 4.184434 5.675244 0.397254 33 1 0 6.010507 8.819327 2.437004 34 1 0 0.834941 6.457416 4.724292 35 1 0 -0.487070 10.425601 4.554504 36 1 0 3.703367 8.371773 6.689400 37 1 0 0.448396 4.732511 9.349613 38 1 0 0.048530 5.501940 11.415302 39 1 0 -0.569270 6.464417 13.592393 40 1 0 1.163883 10.226375 12.429884 41 1 0 1.779400 9.252099 10.231381 42 1 0 5.326224 8.148727 4.819793 43 1 0 5.585198 6.391854 4.942442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139570 0.000000 3 F 5.943879 5.281735 0.000000 4 O 2.826219 4.925831 4.195812 0.000000 5 H 3.701014 5.050959 4.280426 0.977941 0.000000 6 N 7.613086 7.008301 3.892825 4.855453 4.168355 7 N 5.593302 5.933703 3.868476 2.772993 1.977343 8 N 5.646130 6.166179 2.860146 2.972139 2.558308 9 N 2.566987 5.626534 5.365697 4.194063 5.144340 10 N 9.353279 11.720333 12.329619 11.738893 12.701433 11 C 6.848783 6.460701 4.317031 4.052109 3.211246 12 C 6.916586 6.803542 2.896610 4.281351 3.817112 13 C 4.688080 6.136203 2.741034 2.421633 2.518791 14 C 3.348992 4.910647 2.960772 1.379180 1.911650 15 C 3.678004 3.695004 2.419713 2.480577 2.911769 16 C 3.538160 2.338471 3.597906 2.802698 3.115459 17 C 4.645071 1.341853 3.985899 4.126628 4.327049 18 C 5.577732 2.406809 3.566663 5.044737 5.286406 19 C 5.778341 3.573365 2.345554 4.841570 5.065267 20 C 5.096121 4.063996 1.349307 3.786240 4.021470 21 C 2.868048 4.865616 3.263610 2.399339 3.203571 22 C 1.743707 5.002681 4.685250 2.898313 3.849535 23 C 1.714024 5.962361 7.068377 4.493975 5.398821 24 C 2.543261 6.132262 6.679310 4.928550 5.885528 25 C 3.989095 7.154880 7.740752 6.384830 7.345175 26 C 4.700826 8.026362 9.074619 7.347284 8.293492 27 C 6.077147 9.111912 10.125504 8.682339 9.635457 28 C 6.764250 9.413005 10.019496 9.154307 10.116572 29 C 6.302512 8.693504 8.838000 8.413314 9.367000 30 C 4.986089 7.548705 7.618171 7.027708 7.980332 31 C 8.197795 10.674691 11.283781 10.585256 11.547746 32 H 7.361217 6.705641 5.273942 4.631860 3.698060 33 H 7.418534 7.315725 2.691176 4.967174 4.657723 34 H 2.937161 2.588782 4.475637 2.434937 2.754507 35 H 6.193811 2.679306 4.498694 6.012967 6.304578 36 H 3.745041 5.611561 3.075756 3.328959 4.064923 37 H 2.444074 6.549917 8.098740 5.260716 6.107856 38 H 4.422190 8.032139 9.402950 7.198755 8.112121 39 H 6.774797 9.871361 11.138639 9.475033 10.415199 40 H 7.130333 9.177315 8.989424 9.034943 9.971955 41 H 4.923528 7.137050 6.698023 6.582511 7.508550 42 H 5.270312 6.515806 2.260343 3.356432 3.554517 43 H 4.715038 6.956378 3.797841 2.586180 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142410 0.000000 10 N 15.679417 14.228788 13.668333 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411912 12 C 1.322275 2.198668 1.340933 7.190757 14.595175 13 C 3.609399 2.432194 1.454953 4.901664 12.349658 14 C 4.488269 2.864501 2.437874 3.775628 11.377365 15 C 4.915408 3.691517 3.263983 3.600067 10.978088 16 C 5.555292 4.180272 4.192451 4.007734 11.111589 17 C 6.122090 5.108218 5.111466 4.807816 11.350971 18 C 6.361695 5.763187 5.466674 5.079995 11.219923 19 C 5.576888 5.237812 4.670610 5.041934 11.449533 20 C 4.686533 4.161525 3.462297 4.531246 11.492492 21 C 5.775038 4.321939 3.753619 2.410102 9.955205 22 C 7.085036 5.388712 5.041789 1.300436 8.874857 23 C 9.194623 7.251437 7.177771 2.308172 7.766691 24 C 9.301471 7.561523 7.250261 1.377886 6.863525 25 C 10.628111 8.973855 8.577752 2.459862 5.388414 26 C 11.808452 10.036628 9.746801 3.743277 4.831439 27 C 13.042242 11.338139 10.981768 4.881283 3.509002 28 C 13.212298 11.681716 11.180697 5.072601 2.595985 29 C 12.179390 10.793779 10.188031 4.224936 3.509209 30 C 10.851712 9.419296 8.846509 2.838545 4.832665 31 C 14.573353 13.090207 12.553226 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564087 16.167353 33 H 2.153130 3.226282 2.128806 7.334077 14.511007 34 H 5.897565 4.200329 4.476090 4.094672 11.189430 35 H 7.399924 6.847002 6.547239 5.493399 10.938770 36 H 6.015437 4.867956 4.027128 2.570916 9.722675 37 H 10.054391 8.028681 8.069319 3.351734 7.732558 38 H 11.851664 9.951797 9.798115 4.099834 5.634580 39 H 13.955108 12.179492 11.888627 5.847273 3.488692 40 H 12.497594 11.269318 10.562849 4.858263 3.489141 41 H 10.071935 8.789778 8.115152 2.463272 5.650657 42 H 3.932038 3.305301 2.070214 4.945979 12.132879 43 H 4.146371 2.796715 2.086459 5.128190 12.457043 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629362 4.123023 2.682801 1.561081 0.000000 16 C 5.025360 5.057728 3.890808 2.586368 1.481426 17 C 5.716838 5.738371 4.980422 3.819995 2.454095 18 C 6.261057 5.853367 5.294534 4.365569 2.817836 19 C 5.704941 4.907187 4.481130 3.867746 2.423448 20 C 4.782435 3.852316 3.153298 2.666037 1.471744 21 C 5.471572 4.789666 2.596772 1.469709 1.577362 22 C 6.610540 6.175752 3.881265 2.616003 2.671823 23 C 8.507117 8.406365 6.082139 4.783874 4.869878 24 C 8.797283 8.378395 6.037017 4.829447 4.722914 25 C 10.196239 9.648301 7.316584 6.184803 5.963668 26 C 11.282801 10.874422 8.502453 7.332026 7.178488 27 C 12.574579 12.065838 9.706708 8.583206 8.357178 28 C 12.881179 12.164765 9.877777 8.846275 8.505150 29 C 11.952391 11.092074 8.887281 7.932189 7.518706 30 C 10.587288 9.787416 7.557499 6.560815 6.186087 31 C 14.280101 13.503407 11.240090 10.244277 9.867147 32 H 1.080356 3.137476 4.463971 4.873775 5.391564 33 H 3.152772 1.080372 2.872423 4.072029 4.445600 34 H 5.138620 5.500282 4.171084 2.766559 2.224155 35 H 7.323287 6.900820 6.326378 5.359050 3.800849 36 H 5.939384 4.879087 2.758616 2.181423 2.210489 37 H 9.279952 9.329141 7.023069 5.722472 5.843464 38 H 11.212700 10.992926 8.606589 7.387140 7.346672 39 H 13.428543 13.008426 10.625891 9.478753 9.294099 40 H 12.381017 11.369728 9.269431 8.414286 7.924137 41 H 9.909865 8.972020 6.838759 5.934324 5.485681 42 H 4.145097 2.665502 1.087020 2.177646 2.912374 43 H 3.901950 3.166185 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635645 3.735155 4.064131 3.638580 2.650383 22 C 3.088375 4.139090 4.661246 4.591743 3.875061 23 C 4.716077 5.576926 6.322556 6.625167 6.135163 24 C 4.820127 5.567379 6.005878 6.185857 5.769729 25 C 6.075355 6.647383 6.897912 7.102198 6.835443 26 C 7.137176 7.689881 8.054269 8.375398 8.134587 27 C 8.345704 8.795458 9.026561 9.347199 9.197939 28 C 8.632327 8.989481 8.995027 9.218605 9.148834 29 C 7.789061 8.126854 7.985789 8.088126 8.024999 30 C 6.479317 6.917559 6.872476 6.948651 6.786156 31 C 9.998308 10.283587 10.205803 10.433518 10.432284 32 H 5.543518 6.153888 6.823969 6.425041 5.615839 33 H 5.554496 6.156365 6.029303 4.912820 3.903059 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331259 36 H 3.477746 4.391172 4.382849 3.706783 2.727239 37 H 5.538702 6.343019 7.178193 7.586837 7.140623 38 H 7.180159 7.801662 8.349938 8.741166 8.442091 39 H 9.202503 9.649306 9.952479 10.335087 10.190228 40 H 8.292391 8.546764 8.225857 8.240664 8.248836 41 H 5.942027 6.362091 6.168118 6.101360 5.931905 42 H 4.316170 5.255655 5.274913 4.260177 2.958736 43 H 4.670119 5.864178 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723534 3.020203 2.507349 1.401436 27 C 7.285839 5.975337 4.404333 3.778571 2.422153 28 C 7.450687 6.306147 5.207823 4.267558 2.792429 29 C 6.488080 5.517789 4.956000 3.765229 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831461 7.726742 6.621630 5.705493 4.230375 32 H 6.296893 7.325056 9.051815 9.462794 10.891224 33 H 5.004972 6.456934 8.791572 8.601667 9.775844 34 H 2.958143 3.053658 4.256833 4.663270 6.006607 35 H 4.883031 5.287807 6.704068 6.300510 7.007248 36 H 1.085502 2.132784 4.487669 3.915023 4.949386 37 H 4.931485 3.482849 1.080120 2.213147 2.946131 38 H 6.298774 4.843963 2.718307 2.735409 2.162882 39 H 8.231344 6.870266 5.065258 4.654263 3.406316 40 H 6.949012 6.155082 5.899674 4.635165 3.406709 41 H 4.468474 3.732836 4.043498 2.677251 2.147342 42 H 2.751397 4.143583 6.476909 6.201939 7.348834 43 H 3.087869 4.117738 6.093371 6.142534 7.422051 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914596 13.233868 13.614329 12.740369 11.365451 33 H 11.060183 12.182097 12.161549 11.015148 9.765904 34 H 6.922437 8.202423 8.661312 7.960898 6.634325 35 H 8.106307 8.962521 8.855243 7.870309 6.884479 36 H 6.273925 7.337924 7.316693 6.226632 4.934845 37 H 2.908712 4.244487 5.284224 5.315803 4.317773 38 H 1.084470 2.132745 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616905 9.731615 9.749149 8.657166 7.387697 43 H 8.526294 9.742031 9.984964 9.069856 7.752573 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451776 4.168978 0.000000 34 H 10.057395 5.527581 6.131623 0.000000 35 H 9.979702 7.853124 7.020145 4.186052 0.000000 36 H 8.635833 6.862492 4.858609 3.969167 5.131837 37 H 6.626493 9.746355 9.768485 4.951596 7.501962 38 H 4.586214 11.770009 11.276528 6.804484 8.461669 39 H 2.674239 14.047498 13.163654 8.978590 9.868190 40 H 2.674212 13.214412 11.194963 8.584253 8.049034 41 H 4.599807 10.737231 8.879295 6.247423 6.224221 42 H 11.057748 5.194290 2.568197 4.800133 6.248914 43 H 11.347461 4.809824 3.514361 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627814 2.240310 0.000000 39 H 8.339349 4.694287 2.459220 0.000000 40 H 6.545356 6.338970 4.959201 4.302043 0.000000 41 H 4.125803 4.793305 4.296659 4.958208 2.482235 42 H 2.485728 7.482179 8.852134 10.702909 8.919371 43 H 3.242411 6.968738 8.564144 10.616233 9.503334 41 42 43 41 H 0.000000 42 H 6.563739 0.000000 43 H 7.116037 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278182 0.0637800 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418344094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000014 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1165 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3225 238. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000000156 -0.000001117 2 9 0.000000220 0.000001422 -0.000000121 3 9 0.000000128 0.000001260 0.000001007 4 8 0.000000254 0.000000710 -0.000000887 5 1 0.000000127 0.000001281 -0.000000837 6 7 0.000000464 0.000002543 0.000000268 7 7 0.000000208 0.000001742 -0.000000419 8 7 0.000000270 0.000001554 0.000000060 9 7 -0.000000200 -0.000000604 -0.000000046 10 7 -0.000000653 -0.000003620 0.000000636 11 6 0.000000460 0.000002583 -0.000000334 12 6 0.000000438 0.000001908 0.000000128 13 6 0.000000164 0.000000956 0.000000077 14 6 -0.000000141 0.000000816 -0.000000076 15 6 0.000000216 0.000001059 -0.000000004 16 6 0.000000089 0.000001062 -0.000000120 17 6 0.000000266 0.000001033 0.000000267 18 6 0.000000247 0.000001276 0.000000766 19 6 0.000000449 0.000001235 0.000001046 20 6 0.000000324 0.000000975 0.000000826 21 6 0.000000203 0.000000229 0.000000187 22 6 -0.000000122 -0.000000261 -0.000000403 23 6 -0.000000238 -0.000000779 -0.000000786 24 6 -0.000000226 -0.000001064 -0.000000427 25 6 -0.000000307 -0.000001562 -0.000000133 26 6 -0.000000371 -0.000002044 -0.000000668 27 6 -0.000000477 -0.000002373 -0.000000239 28 6 -0.000000463 -0.000002787 0.000000154 29 6 -0.000000380 -0.000002236 0.000000585 30 6 -0.000000284 -0.000001812 0.000000379 31 6 -0.000000490 -0.000003220 0.000000367 32 1 0.000000448 0.000002804 -0.000000650 33 1 0.000000319 0.000001852 0.000000878 34 1 0.000000161 0.000001029 -0.000000597 35 1 0.000000194 0.000001109 0.000001064 36 1 0.000000058 0.000000069 0.000000472 37 1 -0.000000319 -0.000001029 -0.000001323 38 1 -0.000000346 -0.000001942 -0.000001169 39 1 -0.000000524 -0.000002829 -0.000000710 40 1 -0.000000366 -0.000002393 0.000001062 41 1 -0.000000189 -0.000001386 0.000000653 42 1 0.000000162 0.000000827 0.000000477 43 1 0.000000147 0.000000762 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000054 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 59 DE= -2.41D-11 DEPred=-1.94D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00184 0.00260 0.00277 0.00680 Eigenvalues --- 0.00873 0.01202 0.01343 0.01465 0.01602 Eigenvalues --- 0.01697 0.01833 0.01881 0.01990 0.02017 Eigenvalues --- 0.02040 0.02082 0.02100 0.02148 0.02159 Eigenvalues --- 0.02168 0.02195 0.02206 0.02222 0.02299 Eigenvalues --- 0.02365 0.02510 0.02542 0.02606 0.02674 Eigenvalues --- 0.03121 0.03438 0.03702 0.05125 0.05613 Eigenvalues --- 0.05831 0.05871 0.06609 0.06699 0.07234 Eigenvalues --- 0.07961 0.08377 0.09031 0.09743 0.11386 Eigenvalues --- 0.12387 0.13157 0.14450 0.14973 0.15665 Eigenvalues --- 0.15787 0.15964 0.15997 0.16002 0.16087 Eigenvalues --- 0.16425 0.16815 0.17722 0.18281 0.20682 Eigenvalues --- 0.21901 0.22012 0.22615 0.22729 0.23127 Eigenvalues --- 0.23665 0.23881 0.24253 0.24485 0.24662 Eigenvalues --- 0.25150 0.25944 0.26918 0.27460 0.28372 Eigenvalues --- 0.29732 0.30228 0.30408 0.31617 0.32315 Eigenvalues --- 0.32757 0.33142 0.34220 0.34673 0.34964 Eigenvalues --- 0.35007 0.35258 0.35306 0.35407 0.35435 Eigenvalues --- 0.35457 0.35493 0.35675 0.35922 0.36010 Eigenvalues --- 0.36375 0.37135 0.38612 0.39701 0.42446 Eigenvalues --- 0.42669 0.43716 0.43924 0.45589 0.45800 Eigenvalues --- 0.46047 0.47001 0.47950 0.48303 0.49109 Eigenvalues --- 0.50594 0.51063 0.51926 0.52269 0.53562 Eigenvalues --- 0.54575 0.55711 0.56840 0.58639 0.61000 Eigenvalues --- 0.63582 0.67863 1.29396 Eigenvalue 1 is 7.35D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50220 0.50216 0.47485 0.47481 -0.06272 D90 D92 D76 D83 D77 1 0.06009 0.06005 -0.05960 0.05861 -0.05846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.08798092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.39263 -0.39263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 0.00000 -0.00000 -0.00000 -0.00000 2.95002 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 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0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 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 0.000052 0.000004 NO Predicted change in Energy=-1.169829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649444 5.299924 7.298013 2 9 0 -1.111988 7.919028 3.843976 3 9 0 3.888024 9.620478 3.884591 4 8 0 3.115848 5.624272 4.903865 5 1 0 3.257135 5.387585 3.965577 6 7 0 5.254044 7.458863 0.949396 7 7 0 4.347794 6.054552 2.457105 8 7 0 4.950348 7.089356 3.081302 9 7 0 2.054757 7.542575 8.479394 10 7 0 -0.391179 9.414572 15.445976 11 6 0 4.553174 6.322055 1.180054 12 6 0 5.482192 7.915817 2.169049 13 6 0 4.939619 7.173847 4.533760 14 6 0 3.540234 6.926812 5.063319 15 6 0 2.419430 8.004966 4.927839 16 6 0 1.063709 7.508229 4.596329 17 6 0 0.116923 8.358485 4.155784 18 6 0 0.344866 9.789863 4.256626 19 6 0 1.632340 10.179316 4.202724 20 6 0 2.658075 9.344002 4.365648 21 6 0 3.076257 7.577508 6.296755 22 6 0 2.297419 6.917368 7.365228 23 6 0 1.011346 5.521734 8.873294 24 6 0 1.324792 6.764738 9.351570 25 6 0 0.953791 7.318425 10.667670 26 6 0 0.291753 6.537782 11.624918 27 6 0 -0.057351 7.072003 12.854835 28 6 0 0.257829 8.405340 13.143938 29 6 0 0.922024 9.194955 12.199160 30 6 0 1.265468 8.649992 10.970981 31 6 0 -0.101709 8.964319 14.419071 32 1 0 4.184357 5.675276 0.397227 33 1 0 6.010529 8.819294 2.436988 34 1 0 0.834939 6.457439 4.724337 35 1 0 -0.487024 10.425642 4.554597 36 1 0 3.703419 8.371742 6.689405 37 1 0 0.448464 4.732482 9.349638 38 1 0 0.048618 5.501910 11.415324 39 1 0 -0.569227 6.464400 13.592400 40 1 0 1.163757 10.226414 12.429821 41 1 0 1.779317 9.252126 10.231335 42 1 0 5.326243 8.148697 4.819773 43 1 0 5.585202 6.391821 4.942408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139609 0.000000 3 F 5.943894 5.281733 0.000000 4 O 2.826214 4.925836 4.195811 0.000000 5 H 3.701011 5.050963 4.280417 0.977941 0.000000 6 N 7.613088 7.008332 3.892809 4.855454 4.168356 7 N 5.593295 5.933709 3.868453 2.772989 1.977339 8 N 5.646122 6.166194 2.860137 2.972137 2.558308 9 N 2.566987 5.626463 5.365703 4.194068 5.144341 10 N 9.353276 11.720180 12.329623 11.738897 12.701432 11 C 6.848783 6.460717 4.317006 4.052107 3.211244 12 C 6.916584 6.803572 2.896606 4.281353 3.817113 13 C 4.688063 6.136208 2.741035 2.421632 2.518794 14 C 3.348986 4.910647 2.960776 1.379180 1.911649 15 C 3.678023 3.695004 2.419714 2.480580 2.911766 16 C 3.538191 2.338472 3.597905 2.802703 3.115460 17 C 4.645107 1.341853 3.985897 4.126632 4.327049 18 C 5.577770 2.406809 3.566661 5.044741 5.286405 19 C 5.778371 3.573365 2.345553 4.841571 5.065263 20 C 5.096143 4.063997 1.349307 3.786241 4.021463 21 C 2.868048 4.865610 3.263622 2.399341 3.203572 22 C 1.743707 5.002659 4.685260 2.898315 3.849535 23 C 1.714024 5.962349 7.068390 4.493975 5.398819 24 C 2.543261 6.132200 6.679317 4.928552 5.885527 25 C 3.989094 7.154787 7.740758 6.384833 7.345175 26 C 4.700822 8.026294 9.074627 7.347283 8.293489 27 C 6.077144 9.111821 10.125512 8.682341 9.635455 28 C 6.764247 9.412873 10.019500 9.154311 10.116570 29 C 6.302511 8.693347 8.838002 8.413321 9.367000 30 C 4.986089 7.548563 7.618173 7.027714 7.980333 31 C 8.197792 10.674546 11.283785 10.585260 11.547745 32 H 7.361218 6.705652 5.273911 4.631857 3.698058 33 H 7.418531 7.315760 2.691185 4.967175 4.657724 34 H 2.937187 2.588784 4.475636 2.434942 2.754512 35 H 6.193853 2.679305 4.498694 6.012971 6.304577 36 H 3.745035 5.611556 3.075777 3.328961 4.064924 37 H 2.444076 6.549916 8.098754 5.260715 6.107856 38 H 4.422182 8.032109 9.402956 7.198748 8.112113 39 H 6.774793 9.871287 11.138648 9.475032 10.415196 40 H 7.130333 9.177134 8.989425 9.034953 9.971957 41 H 4.923530 7.136887 6.698022 6.582520 7.508552 42 H 5.270297 6.515807 2.260349 3.356432 3.554518 43 H 4.715009 6.956384 3.797844 2.586180 2.717092 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613637 6.142415 0.000000 10 N 15.679419 14.228787 13.668347 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811026 15.411905 12 C 1.322275 2.198668 1.340933 7.190763 14.595189 13 C 3.609399 2.432196 1.454953 4.901675 12.349685 14 C 4.488272 2.864497 2.437875 3.775629 11.377369 15 C 4.915412 3.691508 3.263984 3.600047 10.978056 16 C 5.555309 4.180271 4.192460 4.007687 11.111512 17 C 6.122112 5.108217 5.111478 4.807756 11.350855 18 C 6.361711 5.763181 5.466681 5.079941 11.219811 19 C 5.576894 5.237800 4.670612 5.041899 11.449462 20 C 4.686532 4.161510 3.462296 4.531230 11.492459 21 C 5.775040 4.321934 3.753618 2.410103 9.955208 22 C 7.085037 5.388707 5.041789 1.300436 8.874856 23 C 9.194625 7.251432 7.177768 2.308172 7.766686 24 C 9.301472 7.561518 7.250263 1.377886 6.863524 25 C 10.628112 8.973852 8.577758 2.459862 5.388412 26 C 11.808451 10.036622 9.746801 3.743276 4.831438 27 C 13.042241 11.338135 10.981772 4.881283 3.509000 28 C 13.212299 11.681713 11.180707 5.072601 2.595985 29 C 12.179393 10.793779 10.188046 4.224938 3.509209 30 C 10.851713 9.419295 8.846522 2.838547 4.832665 31 C 14.573354 13.090205 12.553238 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564078 16.167335 33 H 2.153131 3.226282 2.128805 7.334086 14.511030 34 H 5.897586 4.200334 4.476100 4.094622 11.189350 35 H 7.399940 6.846997 6.547245 5.493338 10.938628 36 H 6.015438 4.867952 4.027128 2.570927 9.722693 37 H 10.054393 8.028677 8.069316 3.351734 7.732549 38 H 11.851657 9.951784 9.798106 4.099828 5.634581 39 H 13.955107 12.179486 11.888628 5.847272 3.488690 40 H 12.497598 11.269321 10.562870 4.858266 3.489141 41 H 10.071937 8.789779 8.115171 2.463276 5.650657 42 H 3.932036 3.305300 2.070214 4.945991 12.132911 43 H 4.146371 2.796723 2.086459 5.128211 12.457090 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058513 3.623000 1.516489 0.000000 15 C 4.629357 4.123031 2.682799 1.561081 0.000000 16 C 5.025366 5.057747 3.890810 2.586368 1.481427 17 C 5.716847 5.738395 4.980425 3.819995 2.454095 18 C 6.261058 5.853388 5.294535 4.365569 2.817836 19 C 5.704934 4.907201 4.481129 3.867747 2.423448 20 C 4.782423 3.852323 3.153296 2.666038 1.471743 21 C 5.471570 4.789669 2.596769 1.469709 1.577363 22 C 6.610537 6.175755 3.881265 2.616001 2.671820 23 C 8.507115 8.406367 6.082135 4.783872 4.869883 24 C 8.797278 8.378399 6.037023 4.829447 4.722902 25 C 10.196233 9.648309 7.316597 6.184804 5.963648 26 C 11.282794 10.874424 8.502457 7.332023 7.178476 27 C 12.574573 12.065844 9.706718 8.583206 8.357161 28 C 12.881172 12.164777 9.877798 8.846278 8.505122 29 C 11.952385 11.092090 8.887311 7.932195 7.518670 30 C 10.587282 9.787429 7.557526 6.560821 6.186053 31 C 14.280094 13.503420 11.240114 10.244281 9.867117 32 H 1.080355 3.137475 4.463972 4.873772 5.391555 33 H 3.152772 1.080372 2.872420 4.072034 4.445612 34 H 5.138632 5.500302 4.171086 2.766557 2.224155 35 H 7.323289 6.900840 6.326378 5.359050 3.800849 36 H 5.939381 4.879090 2.758614 2.181424 2.210491 37 H 9.279951 9.329142 7.023063 5.722469 5.843472 38 H 11.212690 10.992919 8.606578 7.387130 7.346666 39 H 13.428537 13.008430 10.625896 9.478751 9.294086 40 H 12.381011 11.369749 9.269470 8.414296 7.924095 41 H 9.909858 8.972038 6.838795 5.934333 5.485638 42 H 4.145095 2.665501 1.087020 2.177647 2.912370 43 H 3.901955 3.166180 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635640 3.735150 4.064129 3.638581 2.650387 22 C 3.088359 4.139071 4.661233 4.591738 3.875062 23 C 4.716072 5.576921 6.322559 6.625174 6.135171 24 C 4.820090 5.567331 6.005839 6.185834 5.769720 25 C 6.075302 6.647310 6.897847 7.102159 6.835425 26 C 7.137139 7.689830 8.054228 8.375375 8.134578 27 C 8.345658 8.795391 9.026502 9.347164 9.197925 28 C 8.632258 8.989380 8.994931 9.218545 9.148805 29 C 7.788977 8.126731 7.985666 8.088047 8.024961 30 C 6.479237 6.917444 6.872363 6.948577 6.786120 31 C 9.998234 10.283477 10.205697 10.433451 10.432253 32 H 5.543520 6.153892 6.823964 6.425027 5.615822 33 H 5.554518 6.156395 6.029331 4.912843 3.903075 34 H 1.082996 2.110160 3.400585 3.841913 3.432889 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477742 4.391169 4.382848 3.706787 2.727248 37 H 5.538704 6.343022 7.178204 7.586850 7.140634 38 H 7.180141 7.801641 8.349926 8.741161 8.442089 39 H 9.202465 9.649253 9.952435 10.335063 10.190218 40 H 8.292294 8.546620 8.225708 8.240565 8.248790 41 H 5.941933 6.361955 6.167979 6.101265 5.931858 42 H 4.316169 5.255655 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539920 1.475239 0.000000 26 C 6.101133 4.723531 3.020199 2.507347 1.401436 27 C 7.285839 5.975336 4.404329 3.778570 2.422152 28 C 7.450688 6.306146 5.207818 4.267556 2.792427 29 C 6.488084 5.517790 4.955997 3.765228 2.422361 30 C 5.126165 4.131387 3.775031 2.485999 1.400789 31 C 8.831463 7.726741 6.621625 5.705491 4.230373 32 H 6.296888 7.325051 9.051812 9.462786 10.891212 33 H 5.004976 6.456939 8.791574 8.601674 9.775855 34 H 2.958135 3.053635 4.256820 4.663226 6.006550 35 H 4.883028 5.287793 6.704072 6.300464 7.007169 36 H 1.085502 2.132786 4.487669 3.915029 4.949396 37 H 4.931487 3.482850 1.080120 2.213147 2.946128 38 H 6.298766 4.843956 2.718300 2.735404 2.162880 39 H 8.231343 6.870263 5.065253 4.654261 3.406316 40 H 6.949019 6.155085 5.899671 4.635165 3.406708 41 H 4.468481 3.732840 4.043498 2.677252 2.147343 42 H 2.751393 4.143583 6.476905 6.201946 7.348849 43 H 3.087866 4.117739 6.093363 6.142547 7.422075 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914585 13.233856 13.614313 12.740352 11.365435 33 H 11.060188 12.182107 12.161566 11.015172 9.765925 34 H 6.922394 8.202370 8.661239 7.960814 6.634244 35 H 8.106257 8.962448 8.855123 7.870156 6.884341 36 H 6.273927 7.337931 7.316708 6.226655 4.934867 37 H 2.908706 4.244481 5.284217 5.315797 4.317769 38 H 1.084470 2.132748 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874889 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616910 9.731627 9.749174 8.657202 7.387729 43 H 8.526304 9.742051 9.985002 9.069909 7.752620 31 32 33 34 35 31 C 0.000000 32 H 15.026653 0.000000 33 H 13.451796 4.168978 0.000000 34 H 10.057317 5.527591 6.131644 0.000000 35 H 9.979569 7.853121 7.020172 4.186052 0.000000 36 H 8.635849 6.862488 4.858612 3.969159 5.131834 37 H 6.626484 9.746354 9.768487 4.951591 7.501975 38 H 4.586215 11.769998 11.276522 6.804458 8.461656 39 H 2.674239 14.047487 13.163660 8.978546 9.868135 40 H 2.674211 13.214394 11.194995 8.584159 8.048847 41 H 4.599807 10.737214 8.879322 6.247332 6.224050 42 H 11.057777 5.194288 2.568193 4.800132 6.248909 43 H 11.347504 4.809831 3.514350 4.755719 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627806 2.240303 0.000000 39 H 8.339353 4.694280 2.459223 0.000000 40 H 6.545385 6.338964 4.959201 4.302043 0.000000 41 H 4.125835 4.793302 4.296658 4.958209 2.482235 42 H 2.485725 7.482174 8.852124 10.702916 8.919418 43 H 3.242406 6.968727 8.564132 10.616244 9.503401 41 42 43 41 H 0.000000 42 H 6.563782 0.000000 43 H 7.116099 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278201 0.0637803 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4431765190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000021 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2091 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2296 1466. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000378 -0.000000201 -0.000000936 2 9 0.000000318 0.000001409 -0.000000067 3 9 0.000000506 0.000001204 0.000001039 4 8 -0.000000185 0.000000894 -0.000000496 5 1 0.000000256 0.000001209 -0.000001043 6 7 0.000000458 0.000002448 0.000000224 7 7 0.000000367 0.000001866 -0.000000609 8 7 0.000000259 0.000001790 -0.000000077 9 7 0.000000003 -0.000000948 -0.000000065 10 7 -0.000000502 -0.000003692 0.000000445 11 6 0.000000339 0.000002335 -0.000000349 12 6 0.000000290 0.000002045 0.000000630 13 6 0.000000157 0.000000839 -0.000000045 14 6 0.000000619 0.000001205 -0.000000534 15 6 -0.000000055 0.000000198 0.000000392 16 6 0.000000334 0.000001034 -0.000000095 17 6 0.000000074 0.000001489 0.000000027 18 6 0.000000305 0.000000998 0.000000882 19 6 0.000000192 0.000001022 0.000001140 20 6 0.000000136 0.000001531 0.000000734 21 6 -0.000000321 0.000000218 0.000000156 22 6 0.000000088 -0.000000013 -0.000000014 23 6 -0.000000058 -0.000000797 -0.000001389 24 6 -0.000000233 -0.000000933 -0.000000315 25 6 -0.000000243 -0.000001600 -0.000000392 26 6 -0.000000354 -0.000001822 -0.000000545 27 6 -0.000000438 -0.000002763 -0.000000700 28 6 -0.000000420 -0.000002425 0.000000244 29 6 -0.000000355 -0.000002376 0.000000616 30 6 -0.000000325 -0.000001754 0.000000387 31 6 -0.000000699 -0.000003116 0.000000746 32 1 0.000000464 0.000002726 -0.000000724 33 1 0.000000430 0.000001862 0.000000734 34 1 0.000000110 0.000000885 -0.000000581 35 1 0.000000315 0.000001121 0.000001018 36 1 0.000000038 0.000000058 0.000000403 37 1 -0.000000157 -0.000001026 -0.000001462 38 1 -0.000000483 -0.000001843 -0.000000866 39 1 -0.000000564 -0.000002835 -0.000000641 40 1 -0.000000351 -0.000002322 0.000001100 41 1 -0.000000241 -0.000001511 0.000000735 42 1 0.000000185 0.000000871 0.000000483 43 1 0.000000122 0.000000719 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000095 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 60 DE= 2.50D-11 DEPred=-1.17D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00179 0.00225 0.00281 0.00710 Eigenvalues --- 0.00978 0.01210 0.01328 0.01466 0.01653 Eigenvalues --- 0.01705 0.01838 0.01886 0.02009 0.02011 Eigenvalues --- 0.02058 0.02081 0.02109 0.02148 0.02157 Eigenvalues --- 0.02173 0.02193 0.02206 0.02243 0.02320 Eigenvalues --- 0.02377 0.02506 0.02536 0.02605 0.02707 Eigenvalues --- 0.03161 0.03455 0.03805 0.05065 0.05666 Eigenvalues --- 0.05772 0.05872 0.06624 0.06691 0.07286 Eigenvalues --- 0.08074 0.08433 0.09032 0.09846 0.11327 Eigenvalues --- 0.12733 0.13211 0.14260 0.15070 0.15735 Eigenvalues --- 0.15783 0.15972 0.15997 0.16007 0.16102 Eigenvalues --- 0.16363 0.16824 0.17724 0.18649 0.20749 Eigenvalues --- 0.21881 0.22207 0.22581 0.22741 0.23074 Eigenvalues --- 0.23666 0.23892 0.24225 0.24501 0.24648 Eigenvalues --- 0.25177 0.25975 0.26963 0.27549 0.28335 Eigenvalues --- 0.29770 0.30306 0.30697 0.31656 0.32325 Eigenvalues --- 0.32778 0.32971 0.34228 0.34689 0.34946 Eigenvalues --- 0.35006 0.35225 0.35317 0.35381 0.35433 Eigenvalues --- 0.35457 0.35509 0.35688 0.35932 0.36013 Eigenvalues --- 0.36291 0.37235 0.38620 0.39885 0.42457 Eigenvalues --- 0.42696 0.43671 0.43992 0.45802 0.45935 Eigenvalues --- 0.46384 0.47240 0.47759 0.48707 0.49275 Eigenvalues --- 0.50595 0.51124 0.51936 0.52196 0.53650 Eigenvalues --- 0.54679 0.55311 0.56866 0.58715 0.60652 Eigenvalues --- 0.63541 0.67994 1.29530 Eigenvalue 1 is 4.43D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50412 0.50188 0.48049 0.47825 0.06165 D83 D90 D4 D99 D76 1 0.06108 0.05942 -0.04992 -0.04759 -0.04418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.23051333D-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: 0.47827 0.52173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 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-0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.122373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649396 5.299945 7.297996 2 9 0 -1.111987 7.918996 3.843922 3 9 0 3.888012 9.620486 3.884597 4 8 0 3.115851 5.624278 4.903873 5 1 0 3.257151 5.387583 3.965589 6 7 0 5.254061 7.458862 0.949409 7 7 0 4.347822 6.054547 2.457121 8 7 0 4.950355 7.089365 3.081315 9 7 0 2.054751 7.542577 8.479398 10 7 0 -0.391122 9.414557 15.446006 11 6 0 4.553208 6.322044 1.180070 12 6 0 5.482192 7.915828 2.169060 13 6 0 4.939616 7.173863 4.533773 14 6 0 3.540228 6.926821 5.063322 15 6 0 2.419416 8.004965 4.927828 16 6 0 1.063704 7.508216 4.596302 17 6 0 0.116916 8.358464 4.155744 18 6 0 0.344846 9.789844 4.256587 19 6 0 1.632318 10.179307 4.202699 20 6 0 2.658058 9.344002 4.365637 21 6 0 3.076235 7.577519 6.296752 22 6 0 2.297398 6.917378 7.365224 23 6 0 1.011310 5.521750 8.873282 24 6 0 1.324777 6.764744 9.351570 25 6 0 0.953790 7.318426 10.667676 26 6 0 0.291731 6.537791 11.624916 27 6 0 -0.057359 7.072008 12.854838 28 6 0 0.257856 8.405334 13.143956 29 6 0 0.922071 9.194941 12.199186 30 6 0 1.265501 8.649981 10.971001 31 6 0 -0.101666 8.964308 14.419096 32 1 0 4.184407 5.675254 0.397244 33 1 0 6.010515 8.819315 2.436996 34 1 0 0.834940 6.457425 4.724308 35 1 0 -0.487051 10.425617 4.554547 36 1 0 3.703387 8.371761 6.689402 37 1 0 0.448420 4.732500 9.349620 38 1 0 0.048566 5.501928 11.415312 39 1 0 -0.569251 6.464410 13.592397 40 1 0 1.163832 10.226391 12.429858 41 1 0 1.779366 9.252110 10.231362 42 1 0 5.326231 8.148716 4.819785 43 1 0 5.585200 6.391842 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139581 0.000000 3 F 5.943885 5.281734 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701013 5.050963 4.280422 0.977941 0.000000 6 N 7.613086 7.008316 3.892819 4.855453 4.168355 7 N 5.593299 5.933709 3.868467 2.772991 1.977341 8 N 5.646127 6.166187 2.860142 2.972138 2.558308 9 N 2.566987 5.626506 5.365701 4.194065 5.144340 10 N 9.353279 11.720269 12.329622 11.738895 12.701433 11 C 6.848783 6.460712 4.317021 4.052108 3.211245 12 C 6.916585 6.803556 2.896608 4.281352 3.817112 13 C 4.688074 6.136206 2.741034 2.421633 2.518792 14 C 3.348990 4.910647 2.960773 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480577 2.911768 16 C 3.538170 2.338472 3.597906 2.802700 3.115460 17 C 4.645081 1.341853 3.985898 4.126630 4.327051 18 C 5.577742 2.406809 3.566662 5.044738 5.286407 19 C 5.778349 3.573365 2.345554 4.841570 5.065266 20 C 5.096128 4.063997 1.349307 3.786240 4.021467 21 C 2.868048 4.865613 3.263616 2.399339 3.203572 22 C 1.743707 5.002671 4.685254 2.898314 3.849535 23 C 1.714024 5.962352 7.068382 4.493975 5.398820 24 C 2.543261 6.132235 6.679313 4.928551 5.885528 25 C 3.989094 7.154840 7.740756 6.384831 7.345175 26 C 4.700825 8.026333 9.074623 7.347284 8.293491 27 C 6.077147 9.111874 10.125508 8.682340 9.635456 28 C 6.764249 9.412950 10.019499 9.154309 10.116571 29 C 6.302512 8.693438 8.838002 8.413316 9.367000 30 C 4.986088 7.548645 7.618173 7.027710 7.980333 31 C 8.197795 10.674631 11.283784 10.585258 11.547746 32 H 7.361217 6.705651 5.273930 4.631859 3.698059 33 H 7.418533 7.315740 2.691179 4.967174 4.657723 34 H 2.937170 2.588783 4.475636 2.434939 2.754510 35 H 6.193822 2.679306 4.498694 6.012968 6.304579 36 H 3.745039 5.611558 3.075765 3.328960 4.064923 37 H 2.444074 6.549912 8.098745 5.260715 6.107856 38 H 4.422188 8.032127 9.402954 7.198753 8.112119 39 H 6.774796 9.871330 11.138644 9.475033 10.415198 40 H 7.130333 9.177239 8.989425 9.034947 9.971955 41 H 4.923528 7.136981 6.698023 6.582514 7.508550 42 H 5.270307 6.515807 2.260345 3.356432 3.554517 43 H 4.715028 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613640 6.142412 0.000000 10 N 15.679419 14.228788 13.668339 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411910 12 C 1.322275 2.198668 1.340933 7.190760 14.595181 13 C 3.609399 2.432195 1.454953 4.901668 12.349669 14 C 4.488270 2.864499 2.437875 3.775628 11.377367 15 C 4.915410 3.691514 3.263984 3.600060 10.978076 16 C 5.555300 4.180273 4.192455 4.007716 11.111559 17 C 6.122101 5.108221 5.111472 4.807791 11.350923 18 C 6.361705 5.763188 5.466678 5.079972 11.219875 19 C 5.576893 5.237810 4.670612 5.041919 11.449502 20 C 4.686534 4.161521 3.462297 4.531240 11.492478 21 C 5.775039 4.321938 3.753619 2.410102 9.955206 22 C 7.085037 5.388710 5.041789 1.300436 8.874857 23 C 9.194623 7.251435 7.177770 2.308172 7.766690 24 C 9.301472 7.561522 7.250262 1.377886 6.863525 25 C 10.628112 8.973854 8.577755 2.459862 5.388413 26 C 11.808452 10.036626 9.746801 3.743277 4.831439 27 C 13.042242 11.338138 10.981769 4.881283 3.509001 28 C 13.212299 11.681715 11.180701 5.072601 2.595985 29 C 12.179392 10.793779 10.188037 4.224937 3.509209 30 C 10.851713 9.419296 8.846514 2.838546 4.832665 31 C 14.573354 13.090207 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167347 33 H 2.153130 3.226282 2.128805 7.334081 14.511017 34 H 5.897573 4.200332 4.476094 4.094655 11.189400 35 H 7.399934 6.847003 6.547243 5.493371 10.938707 36 H 6.015438 4.867955 4.027129 2.570920 9.722682 37 H 10.054391 8.028679 8.069317 3.351734 7.732555 38 H 11.851662 9.951793 9.798113 4.099832 5.634580 39 H 13.955108 12.179490 11.888628 5.847272 3.488691 40 H 12.497596 11.269319 10.562857 4.858264 3.489141 41 H 10.071936 8.789778 8.115160 2.463274 5.650657 42 H 3.932037 3.305300 2.070214 4.945984 12.132892 43 H 4.146371 2.796718 2.086459 5.128198 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629361 4.123026 2.682800 1.561080 0.000000 16 C 5.025364 5.057735 3.890809 2.586368 1.481427 17 C 5.716846 5.738382 4.980424 3.819995 2.454095 18 C 6.261062 5.853377 5.294535 4.365568 2.817836 19 C 5.704942 4.907194 4.481130 3.867746 2.423448 20 C 4.782433 3.852319 3.153297 2.666037 1.471743 21 C 5.471572 4.789668 2.596771 1.469709 1.577363 22 C 6.610540 6.175754 3.881265 2.616002 2.671822 23 C 8.507116 8.406366 6.082138 4.783873 4.869879 24 C 8.797281 8.378397 6.037020 4.829447 4.722909 25 C 10.196237 9.648305 7.316589 6.184804 5.963661 26 C 11.282799 10.874423 8.502455 7.332025 7.178484 27 C 12.574577 12.065840 9.706712 8.583206 8.357171 28 C 12.881177 12.164770 9.877786 8.846276 8.505139 29 C 11.952389 11.092080 8.887293 7.932191 7.518692 30 C 10.587286 9.787421 7.557509 6.560818 6.186073 31 C 14.280099 13.503413 11.240100 10.244279 9.867136 32 H 1.080356 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072031 4.445605 34 H 5.138625 5.500289 4.171085 2.766559 2.224155 35 H 7.323293 6.900830 6.326378 5.359049 3.800848 36 H 5.939384 4.879089 2.758616 2.181423 2.210489 37 H 9.279951 9.329141 7.023068 5.722471 5.843466 38 H 11.212697 10.992924 8.606586 7.387138 7.346671 39 H 13.428541 13.008428 10.625893 9.478753 9.294095 40 H 12.381015 11.369736 9.269446 8.414289 7.924120 41 H 9.909862 8.972028 6.838773 5.934327 5.485664 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901952 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638578 2.650384 22 C 3.088369 4.139081 4.661238 4.591740 3.875061 23 C 4.716073 5.576921 6.322552 6.625166 6.135165 24 C 4.820112 5.567358 6.005859 6.185846 5.769725 25 C 6.075334 6.647352 6.897882 7.102180 6.835435 26 C 7.137162 7.689859 8.054250 8.375387 8.134584 27 C 8.345686 8.795429 9.026535 9.347183 9.197933 28 C 8.632300 8.989439 8.994985 9.218579 9.148822 29 C 7.789027 8.126803 7.985736 8.088091 8.024983 30 C 6.479285 6.917511 6.872426 6.948618 6.786141 31 C 9.998279 10.283541 10.205757 10.433489 10.432271 32 H 5.543521 6.153895 6.823973 6.425040 5.615835 33 H 5.554504 6.156378 6.029315 4.912829 3.903065 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706782 2.727242 37 H 5.538701 6.343016 7.178192 7.586838 7.140626 38 H 7.180153 7.801654 8.349932 8.741163 8.442091 39 H 9.202489 9.649284 9.952459 10.335076 10.190224 40 H 8.292352 8.546704 8.225793 8.240621 8.248817 41 H 5.941989 6.362034 6.168058 6.101319 5.931886 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020203 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422153 28 C 7.450687 6.306147 5.207822 4.267558 2.792428 29 C 6.488082 5.517789 4.955999 3.765228 2.422362 30 C 5.126162 4.131386 3.775032 2.485999 1.400789 31 C 8.831462 7.726742 6.621629 5.705492 4.230375 32 H 6.296892 7.325055 9.051813 9.462792 10.891220 33 H 5.004974 6.456936 8.791573 8.601670 9.775849 34 H 2.958141 3.053650 4.256827 4.663254 6.006586 35 H 4.883027 5.287798 6.704063 6.300487 7.007211 36 H 1.085502 2.132784 4.487669 3.915026 4.949390 37 H 4.931486 3.482849 1.080120 2.213147 2.946130 38 H 6.298771 4.843961 2.718306 2.735407 2.162882 39 H 8.231344 6.870265 5.065257 4.654262 3.406316 40 H 6.949014 6.155083 5.899673 4.635165 3.406708 41 H 4.468476 3.732837 4.043498 2.677251 2.147342 42 H 2.751396 4.143583 6.476908 6.201942 7.348840 43 H 3.087868 4.117738 6.093369 6.142539 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914593 13.233864 13.614324 12.740364 11.365445 33 H 11.060186 12.182102 12.161556 11.015158 9.765913 34 H 6.922422 8.202404 8.661285 7.960866 6.634294 35 H 8.106282 8.962486 8.855189 7.870240 6.884417 36 H 6.273926 7.337927 7.316698 6.226641 4.934854 37 H 2.908711 4.244486 5.284222 5.315802 4.317772 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616907 9.731620 9.749159 8.657180 7.387710 43 H 8.526298 9.742039 9.984979 9.069877 7.752592 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451784 4.168978 0.000000 34 H 10.057366 5.527585 6.131631 0.000000 35 H 9.979643 7.853130 7.020156 4.186052 0.000000 36 H 8.635839 6.862491 4.858611 3.969164 5.131832 37 H 6.626490 9.746354 9.768486 4.951593 7.501960 38 H 4.586214 11.770007 11.276527 6.804477 8.461661 39 H 2.674239 14.047494 13.163657 8.978575 9.868163 40 H 2.674212 13.214406 11.194976 8.584217 8.048951 41 H 4.599808 10.737225 8.879306 6.247387 6.224145 42 H 11.057759 5.194290 2.568196 4.800133 6.248911 43 H 11.347478 4.809826 3.514358 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627812 2.240309 0.000000 39 H 8.339350 4.694286 2.459221 0.000000 40 H 6.545367 6.338968 4.959201 4.302043 0.000000 41 H 4.125815 4.793303 4.296658 4.958208 2.482235 42 H 2.485728 7.482178 8.852131 10.702912 8.919390 43 H 3.242410 6.968735 8.564140 10.616237 9.503361 41 42 43 41 H 0.000000 42 H 6.563757 0.000000 43 H 7.116061 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424093980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000015 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1848 1230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000000173 -0.000001054 2 9 0.000000290 0.000001432 -0.000000103 3 9 0.000000234 0.000001274 0.000001021 4 8 0.000000163 0.000000792 -0.000000827 5 1 0.000000143 0.000001257 -0.000000836 6 7 0.000000470 0.000002544 0.000000167 7 7 0.000000302 0.000001887 -0.000000475 8 7 0.000000263 0.000001554 -0.000000009 9 7 -0.000000160 -0.000000608 -0.000000021 10 7 -0.000000631 -0.000003629 0.000000614 11 6 0.000000404 0.000002424 -0.000000325 12 6 0.000000386 0.000001947 0.000000354 13 6 0.000000185 0.000000953 0.000000025 14 6 0.000000021 0.000000766 -0.000000102 15 6 0.000000223 0.000000932 0.000000131 16 6 0.000000127 0.000001048 -0.000000137 17 6 0.000000181 0.000001215 0.000000186 18 6 0.000000277 0.000001197 0.000000828 19 6 0.000000270 0.000001228 0.000001067 20 6 0.000000262 0.000001053 0.000000793 21 6 0.000000137 0.000000221 0.000000059 22 6 -0.000000073 -0.000000216 -0.000000319 23 6 -0.000000229 -0.000000837 -0.000000898 24 6 -0.000000191 -0.000001071 -0.000000462 25 6 -0.000000307 -0.000001604 -0.000000172 26 6 -0.000000396 -0.000002038 -0.000000590 27 6 -0.000000469 -0.000002491 -0.000000339 28 6 -0.000000459 -0.000002710 0.000000189 29 6 -0.000000363 -0.000002242 0.000000577 30 6 -0.000000278 -0.000001711 0.000000398 31 6 -0.000000515 -0.000003209 0.000000393 32 1 0.000000440 0.000002785 -0.000000672 33 1 0.000000364 0.000001851 0.000000850 34 1 0.000000145 0.000000975 -0.000000585 35 1 0.000000243 0.000001076 0.000001020 36 1 0.000000040 0.000000060 0.000000467 37 1 -0.000000278 -0.000001013 -0.000001359 38 1 -0.000000367 -0.000001910 -0.000001105 39 1 -0.000000526 -0.000002829 -0.000000705 40 1 -0.000000367 -0.000002374 0.000001062 41 1 -0.000000210 -0.000001415 0.000000677 42 1 0.000000175 0.000000822 0.000000484 43 1 0.000000107 0.000000786 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000025 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 61 DE= -3.64D-12 DEPred=-3.12D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00008 0.00159 0.00255 0.00273 0.00676 Eigenvalues --- 0.00968 0.01191 0.01355 0.01484 0.01656 Eigenvalues --- 0.01717 0.01840 0.01880 0.02002 0.02016 Eigenvalues --- 0.02058 0.02082 0.02103 0.02148 0.02158 Eigenvalues --- 0.02173 0.02192 0.02206 0.02241 0.02306 Eigenvalues --- 0.02380 0.02501 0.02534 0.02593 0.02716 Eigenvalues --- 0.03176 0.03409 0.03807 0.05087 0.05614 Eigenvalues --- 0.05845 0.05876 0.06633 0.06685 0.07273 Eigenvalues --- 0.08007 0.08377 0.08961 0.10000 0.11459 Eigenvalues --- 0.12831 0.13188 0.14341 0.14856 0.15709 Eigenvalues --- 0.15786 0.15957 0.15997 0.16006 0.16098 Eigenvalues --- 0.16346 0.16833 0.17732 0.18644 0.20751 Eigenvalues --- 0.21888 0.21959 0.22623 0.22680 0.23070 Eigenvalues --- 0.23609 0.23832 0.24197 0.24479 0.24666 Eigenvalues --- 0.25115 0.25958 0.27057 0.27586 0.28310 Eigenvalues --- 0.29351 0.30094 0.30356 0.31641 0.32358 Eigenvalues --- 0.32812 0.33092 0.34170 0.34612 0.34979 Eigenvalues --- 0.35003 0.35230 0.35297 0.35379 0.35431 Eigenvalues --- 0.35455 0.35495 0.35670 0.35922 0.36018 Eigenvalues --- 0.36297 0.37266 0.38819 0.39650 0.42439 Eigenvalues --- 0.42696 0.43669 0.43942 0.45548 0.45796 Eigenvalues --- 0.45947 0.46966 0.47723 0.48322 0.48914 Eigenvalues --- 0.50570 0.51061 0.51752 0.52178 0.53443 Eigenvalues --- 0.54489 0.55172 0.56882 0.58706 0.60568 Eigenvalues --- 0.63521 0.67933 1.29486 Eigenvalue 1 is 8.15D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50209 0.50178 0.47410 0.47378 -0.06372 D76 D90 D92 D77 D83 1 -0.06098 0.06027 0.05995 -0.05952 0.05863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.16739867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40238 0.59762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00456 D92 -3.13174 0.00000 0.00000 -0.00000 0.00000 -3.13174 D93 3.13675 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00354 -0.00000 -0.00000 0.00000 -0.00000 -0.00354 D96 3.13912 0.00000 -0.00000 0.00000 -0.00000 3.13912 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13405 0.00000 -0.00000 -0.00000 -0.00000 3.13405 D100 -0.00501 -0.00000 -0.00000 0.00000 -0.00000 -0.00501 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.963856D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649390 5.299947 7.297994 2 9 0 -1.111986 7.918998 3.843916 3 9 0 3.888013 9.620486 3.884599 4 8 0 3.115849 5.624278 4.903873 5 1 0 3.257151 5.387583 3.965589 6 7 0 5.254062 7.458862 0.949410 7 7 0 4.347824 6.054546 2.457121 8 7 0 4.950356 7.089364 3.081316 9 7 0 2.054751 7.542577 8.479398 10 7 0 -0.391117 9.414556 15.446009 11 6 0 4.553210 6.322043 1.180071 12 6 0 5.482192 7.915828 2.169062 13 6 0 4.939615 7.173862 4.533774 14 6 0 3.540227 6.926821 5.063322 15 6 0 2.419415 8.004965 4.927828 16 6 0 1.063704 7.508217 4.596300 17 6 0 0.116917 8.358465 4.155740 18 6 0 0.344847 9.789845 4.256583 19 6 0 1.632319 10.179307 4.202697 20 6 0 2.658058 9.344002 4.365637 21 6 0 3.076233 7.577519 6.296752 22 6 0 2.297396 6.917379 7.365224 23 6 0 1.011304 5.521752 8.873280 24 6 0 1.324775 6.764745 9.351569 25 6 0 0.953790 7.318426 10.667676 26 6 0 0.291736 6.537789 11.624918 27 6 0 -0.057353 7.072005 12.854841 28 6 0 0.257858 8.405333 13.143957 29 6 0 0.922069 9.194942 12.199185 30 6 0 1.265497 8.649982 10.971000 31 6 0 -0.101662 8.964306 14.419098 32 1 0 4.184410 5.675253 0.397244 33 1 0 6.010514 8.819315 2.436998 34 1 0 0.834939 6.457425 4.724306 35 1 0 -0.487051 10.425619 4.554542 36 1 0 3.703385 8.371761 6.689402 37 1 0 0.448412 4.732503 9.349618 38 1 0 0.048575 5.501925 11.415316 39 1 0 -0.569241 6.464406 13.592402 40 1 0 1.163826 10.226392 12.429856 41 1 0 1.779358 9.252113 10.231359 42 1 0 5.326231 8.148715 4.819786 43 1 0 5.585199 6.391840 4.942430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139579 0.000000 3 F 5.943884 5.281734 0.000000 4 O 2.826218 4.925834 4.195811 0.000000 5 H 3.701013 5.050963 4.280422 0.977941 0.000000 6 N 7.613086 7.008314 3.892819 4.855453 4.168355 7 N 5.593300 5.933710 3.868469 2.772992 1.977342 8 N 5.646128 6.166186 2.860142 2.972138 2.558308 9 N 2.566987 5.626509 5.365700 4.194065 5.144341 10 N 9.353279 11.720277 12.329621 11.738894 12.701433 11 C 6.848783 6.460711 4.317023 4.052109 3.211245 12 C 6.916585 6.803554 2.896607 4.281352 3.817112 13 C 4.688075 6.136205 2.741034 2.421633 2.518792 14 C 3.348991 4.910647 2.960773 1.379180 1.911650 15 C 3.678009 3.695004 2.419714 2.480577 2.911768 16 C 3.538168 2.338471 3.597906 2.802700 3.115461 17 C 4.645079 1.341853 3.985899 4.126630 4.327051 18 C 5.577741 2.406809 3.566662 5.044738 5.286407 19 C 5.778348 3.573365 2.345554 4.841570 5.065266 20 C 5.096127 4.063997 1.349307 3.786240 4.021468 21 C 2.868048 4.865613 3.263615 2.399339 3.203572 22 C 1.743707 5.002673 4.685254 2.898314 3.849535 23 C 1.714024 5.962352 7.068381 4.493975 5.398820 24 C 2.543261 6.132238 6.679312 4.928551 5.885528 25 C 3.989094 7.154845 7.740755 6.384831 7.345175 26 C 4.700825 8.026342 9.074623 7.347283 8.293491 27 C 6.077147 9.111883 10.125508 8.682339 9.635456 28 C 6.764249 9.412957 10.019498 9.154309 10.116572 29 C 6.302512 8.693442 8.838001 8.413316 9.367000 30 C 4.986088 7.548648 7.618172 7.027710 7.980333 31 C 8.197795 10.674638 11.283783 10.585258 11.547746 32 H 7.361218 6.705651 5.273932 4.631860 3.698060 33 H 7.418533 7.315737 2.691177 4.967174 4.657723 34 H 2.937168 2.588783 4.475637 2.434939 2.754510 35 H 6.193820 2.679306 4.498694 6.012968 6.304579 36 H 3.745039 5.611559 3.075764 3.328960 4.064923 37 H 2.444075 6.549911 8.098744 5.260715 6.107856 38 H 4.422188 8.032138 9.402954 7.198752 8.112119 39 H 6.774796 9.871341 11.138644 9.475032 10.415198 40 H 7.130333 9.177241 8.989424 9.034947 9.971956 41 H 4.923528 7.136980 6.698021 6.582514 7.508551 42 H 5.270308 6.515807 2.260344 3.356432 3.554517 43 H 4.715029 6.956381 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613640 6.142412 0.000000 10 N 15.679418 14.228789 13.668339 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411911 12 C 1.322275 2.198669 1.340933 7.190759 14.595180 13 C 3.609399 2.432195 1.454953 4.901668 12.349668 14 C 4.488270 2.864500 2.437875 3.775628 11.377367 15 C 4.915410 3.691515 3.263984 3.600061 10.978077 16 C 5.555299 4.180274 4.192455 4.007718 11.111562 17 C 6.122100 5.108221 5.111471 4.807795 11.350929 18 C 6.361703 5.763189 5.466677 5.079975 11.219881 19 C 5.576892 5.237810 4.670612 5.041921 11.449507 20 C 4.686533 4.161522 3.462297 4.531241 11.492480 21 C 5.775039 4.321938 3.753619 2.410102 9.955206 22 C 7.085036 5.388711 5.041789 1.300436 8.874857 23 C 9.194623 7.251436 7.177770 2.308172 7.766690 24 C 9.301472 7.561522 7.250261 1.377886 6.863525 25 C 10.628112 8.973855 8.577754 2.459862 5.388413 26 C 11.808452 10.036627 9.746800 3.743276 4.831439 27 C 13.042242 11.338138 10.981769 4.881283 3.509001 28 C 13.212299 11.681716 11.180700 5.072601 2.595985 29 C 12.179391 10.793780 10.188037 4.224937 3.509210 30 C 10.851713 9.419297 8.846514 2.838546 4.832665 31 C 14.573354 13.090207 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167348 33 H 2.153130 3.226282 2.128805 7.334079 14.511015 34 H 5.897572 4.200333 4.476094 4.094657 11.189403 35 H 7.399932 6.847004 6.547242 5.493376 10.938715 36 H 6.015438 4.867955 4.027128 2.570920 9.722681 37 H 10.054391 8.028680 8.069318 3.351734 7.732555 38 H 11.851662 9.951793 9.798111 4.099832 5.634580 39 H 13.955108 12.179490 11.888627 5.847272 3.488692 40 H 12.497595 11.269320 10.562857 4.858264 3.489141 41 H 10.071936 8.789779 8.115160 2.463274 5.650657 42 H 3.932037 3.305300 2.070214 4.945983 12.132890 43 H 4.146371 2.796717 2.086459 5.128197 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629361 4.123025 2.682801 1.561081 0.000000 16 C 5.025364 5.057734 3.890809 2.586368 1.481426 17 C 5.716845 5.738380 4.980423 3.819995 2.454095 18 C 6.261062 5.853375 5.294534 4.365568 2.817836 19 C 5.704942 4.907192 4.481130 3.867746 2.423448 20 C 4.782433 3.852318 3.153297 2.666037 1.471744 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881265 2.616002 2.671822 23 C 8.507117 8.406365 6.082138 4.783874 4.869879 24 C 8.797282 8.378396 6.037019 4.829447 4.722910 25 C 10.196238 9.648304 7.316588 6.184804 5.963661 26 C 11.282799 10.874422 8.502453 7.332025 7.178485 27 C 12.574577 12.065839 9.706710 8.583206 8.357173 28 C 12.881177 12.164769 9.877785 8.846276 8.505140 29 C 11.952390 11.092080 8.887293 7.932192 7.518692 30 C 10.587287 9.787421 7.557509 6.560818 6.186073 31 C 14.280100 13.503412 11.240098 10.244279 9.867137 32 H 1.080356 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872422 4.072030 4.445603 34 H 5.138625 5.500288 4.171085 2.766559 2.224155 35 H 7.323293 6.900828 6.326378 5.359049 3.800848 36 H 5.939384 4.879088 2.758616 2.181423 2.210489 37 H 9.279951 9.329141 7.023068 5.722471 5.843465 38 H 11.212697 10.992923 8.606583 7.387137 7.346673 39 H 13.428542 13.008426 10.625891 9.478752 9.294097 40 H 12.381015 11.369736 9.269447 8.414290 7.924120 41 H 9.909863 8.972027 6.838774 5.934328 5.485663 42 H 4.145096 2.665502 1.087020 2.177646 2.912373 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650384 22 C 3.088369 4.139082 4.661240 4.591741 3.875061 23 C 4.716073 5.576921 6.322552 6.625166 6.135164 24 C 4.820114 5.567361 6.005862 6.185847 5.769726 25 C 6.075336 6.647356 6.897886 7.102183 6.835436 26 C 7.137166 7.689866 8.054257 8.375392 8.134586 27 C 8.345690 8.795436 9.026542 9.347188 9.197936 28 C 8.632303 8.989444 8.994991 9.218583 9.148824 29 C 7.789028 8.126805 7.985738 8.088093 8.024984 30 C 6.479286 6.917512 6.872428 6.948620 6.786141 31 C 9.998282 10.283547 10.205763 10.433493 10.432273 32 H 5.543522 6.153895 6.823973 6.425040 5.615836 33 H 5.554502 6.156375 6.029311 4.912826 3.903063 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706783 2.727241 37 H 5.538700 6.343016 7.178191 7.586837 7.140625 38 H 7.180159 7.801662 8.349940 8.741169 8.442094 39 H 9.202494 9.649292 9.952467 10.335082 10.190227 40 H 8.292352 8.546705 8.225794 8.240622 8.248817 41 H 5.941988 6.362033 6.168056 6.101318 5.931885 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101133 4.723533 3.020203 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422153 28 C 7.450687 6.306146 5.207821 4.267558 2.792428 29 C 6.488082 5.517789 4.955999 3.765228 2.422362 30 C 5.126162 4.131386 3.775032 2.485998 1.400789 31 C 8.831462 7.726742 6.621629 5.705493 4.230375 32 H 6.296893 7.325055 9.051814 9.462792 10.891221 33 H 5.004973 6.456936 8.791572 8.601669 9.775847 34 H 2.958141 3.053651 4.256827 4.663255 6.006588 35 H 4.883027 5.287799 6.704064 6.300490 7.007216 36 H 1.085502 2.132784 4.487669 3.915025 4.949390 37 H 4.931485 3.482849 1.080120 2.213147 2.946130 38 H 6.298771 4.843961 2.718306 2.735407 2.162881 39 H 8.231343 6.870265 5.065257 4.654262 3.406316 40 H 6.949014 6.155083 5.899672 4.635165 3.406708 41 H 4.468477 3.732838 4.043498 2.677251 2.147342 42 H 2.751396 4.143583 6.476908 6.201942 7.348839 43 H 3.087868 4.117738 6.093369 6.142539 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914594 13.233865 13.614325 12.740364 11.365446 33 H 11.060184 12.182100 12.161555 11.015156 9.765912 34 H 6.922426 8.202408 8.661287 7.960867 6.634295 35 H 8.106290 8.962495 8.855196 7.870244 6.884420 36 H 6.273924 7.337926 7.316698 6.226641 4.934854 37 H 2.908711 4.244486 5.284222 5.315801 4.317771 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616905 9.731618 9.749158 8.657180 7.387710 43 H 8.526295 9.742036 9.984977 9.069876 7.752592 31 32 33 34 35 31 C 0.000000 32 H 15.026666 0.000000 33 H 13.451783 4.168978 0.000000 34 H 10.057369 5.527586 6.131629 0.000000 35 H 9.979651 7.853130 7.020153 4.186052 0.000000 36 H 8.635838 6.862491 4.858610 3.969165 5.131833 37 H 6.626490 9.746355 9.768486 4.951592 7.501960 38 H 4.586215 11.770008 11.276524 6.804482 8.461671 39 H 2.674239 14.047496 13.163655 8.978580 9.868174 40 H 2.674212 13.214407 11.194975 8.584217 8.048953 41 H 4.599808 10.737226 8.879305 6.247386 6.224144 42 H 11.057758 5.194290 2.568196 4.800133 6.248911 43 H 11.347476 4.809825 3.514359 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627810 2.240310 0.000000 39 H 8.339349 4.694286 2.459221 0.000000 40 H 6.545367 6.338967 4.959201 4.302043 0.000000 41 H 4.125816 4.793303 4.296658 4.958208 2.482235 42 H 2.485727 7.482178 8.852128 10.702909 8.919390 43 H 3.242410 6.968736 8.564135 10.616233 9.503361 41 42 43 41 H 0.000000 42 H 6.563758 0.000000 43 H 7.116063 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423543012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000000146 -0.000001038 2 9 0.000000288 0.000001438 -0.000000091 3 9 0.000000140 0.000001259 0.000001011 4 8 0.000000179 0.000000740 -0.000000912 5 1 0.000000123 0.000001270 -0.000000781 6 7 0.000000469 0.000002529 0.000000184 7 7 0.000000281 0.000001901 -0.000000483 8 7 0.000000282 0.000001543 -0.000000002 9 7 -0.000000194 -0.000000607 -0.000000052 10 7 -0.000000630 -0.000003630 0.000000601 11 6 0.000000375 0.000002396 -0.000000368 12 6 0.000000407 0.000001980 0.000000366 13 6 0.000000223 0.000000997 0.000000022 14 6 -0.000000027 0.000000742 -0.000000084 15 6 0.000000270 0.000000985 0.000000077 16 6 0.000000138 0.000001030 -0.000000141 17 6 0.000000120 0.000001174 0.000000191 18 6 0.000000225 0.000001219 0.000000779 19 6 0.000000368 0.000001240 0.000001078 20 6 0.000000335 0.000001042 0.000000837 21 6 0.000000184 0.000000242 0.000000115 22 6 -0.000000079 -0.000000201 -0.000000377 23 6 -0.000000234 -0.000000851 -0.000000867 24 6 -0.000000191 -0.000001073 -0.000000437 25 6 -0.000000292 -0.000001609 -0.000000158 26 6 -0.000000412 -0.000002017 -0.000000624 27 6 -0.000000527 -0.000002590 -0.000000376 28 6 -0.000000441 -0.000002728 0.000000128 29 6 -0.000000287 -0.000002190 0.000000520 30 6 -0.000000247 -0.000001751 0.000000397 31 6 -0.000000550 -0.000003155 0.000000519 32 1 0.000000436 0.000002782 -0.000000664 33 1 0.000000366 0.000001838 0.000000859 34 1 0.000000151 0.000000991 -0.000000599 35 1 0.000000229 0.000001076 0.000001048 36 1 0.000000031 0.000000061 0.000000470 37 1 -0.000000272 -0.000001020 -0.000001357 38 1 -0.000000403 -0.000001889 -0.000001105 39 1 -0.000000561 -0.000002817 -0.000000702 40 1 -0.000000345 -0.000002374 0.000001087 41 1 -0.000000195 -0.000001425 0.000000708 42 1 0.000000178 0.000000807 0.000000491 43 1 0.000000100 0.000000791 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000038 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 62 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00002 0.00162 0.00248 0.00263 0.00719 Eigenvalues --- 0.01000 0.01163 0.01329 0.01472 0.01652 Eigenvalues --- 0.01716 0.01840 0.01907 0.02004 0.02027 Eigenvalues --- 0.02049 0.02096 0.02115 0.02148 0.02154 Eigenvalues --- 0.02170 0.02191 0.02206 0.02237 0.02329 Eigenvalues --- 0.02384 0.02503 0.02536 0.02598 0.02704 Eigenvalues --- 0.03157 0.03416 0.03829 0.04989 0.05676 Eigenvalues --- 0.05775 0.05895 0.06605 0.06706 0.07314 Eigenvalues --- 0.07991 0.08413 0.08984 0.10026 0.11579 Eigenvalues --- 0.12980 0.13219 0.13882 0.15103 0.15741 Eigenvalues --- 0.15788 0.15963 0.15997 0.16005 0.16087 Eigenvalues --- 0.16326 0.16835 0.17682 0.18574 0.20754 Eigenvalues --- 0.21830 0.21906 0.22568 0.22789 0.23080 Eigenvalues --- 0.23712 0.23922 0.24201 0.24482 0.24653 Eigenvalues --- 0.25168 0.25945 0.27079 0.27505 0.28349 Eigenvalues --- 0.29740 0.30536 0.30642 0.31679 0.32338 Eigenvalues --- 0.32896 0.33230 0.34225 0.34688 0.34977 Eigenvalues --- 0.35007 0.35211 0.35327 0.35382 0.35436 Eigenvalues --- 0.35457 0.35522 0.35690 0.35939 0.36022 Eigenvalues --- 0.36473 0.37498 0.38512 0.39946 0.42445 Eigenvalues --- 0.42741 0.43415 0.44163 0.45807 0.46077 Eigenvalues --- 0.46647 0.47526 0.47784 0.48889 0.50057 Eigenvalues --- 0.50747 0.51117 0.52102 0.52655 0.53728 Eigenvalues --- 0.54773 0.55244 0.56884 0.58778 0.60712 Eigenvalues --- 0.63504 0.68271 1.29574 Eigenvalue 1 is 2.12D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50520 0.50123 0.48473 0.48076 0.06325 D92 D90 D4 D99 D84 1 0.06284 0.05889 -0.05143 -0.04854 0.04361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.99039953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28805 0.71195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 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0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.233761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649423 5.299934 7.298005 2 9 0 -1.111988 7.919011 3.843952 3 9 0 3.888017 9.620482 3.884593 4 8 0 3.115851 5.624275 4.903870 5 1 0 3.257143 5.387584 3.965584 6 7 0 5.254051 7.458863 0.949401 7 7 0 4.347805 6.054551 2.457112 8 7 0 4.950352 7.089361 3.081307 9 7 0 2.054757 7.542575 8.479397 10 7 0 -0.391156 9.414568 15.445988 11 6 0 4.553188 6.322051 1.180061 12 6 0 5.482192 7.915823 2.169053 13 6 0 4.939619 7.173856 4.533765 14 6 0 3.540233 6.926817 5.063320 15 6 0 2.419424 8.004964 4.927834 16 6 0 1.063707 7.508221 4.596315 17 6 0 0.116919 8.358473 4.155767 18 6 0 0.344856 9.789853 4.256612 19 6 0 1.632328 10.179310 4.202716 20 6 0 2.658067 9.344001 4.365644 21 6 0 3.076248 7.577513 6.296754 22 6 0 2.297411 6.917373 7.365227 23 6 0 1.011331 5.521741 8.873288 24 6 0 1.324787 6.764740 9.351570 25 6 0 0.953792 7.318425 10.667673 26 6 0 0.291739 6.537788 11.624916 27 6 0 -0.057359 7.072007 12.854834 28 6 0 0.257840 8.405339 13.143945 29 6 0 0.922049 9.194948 12.199172 30 6 0 1.265488 8.649985 10.970991 31 6 0 -0.101691 8.964315 14.419081 32 1 0 4.184377 5.675267 0.397234 33 1 0 6.010524 8.819304 2.436990 34 1 0 0.834941 6.457430 4.724321 35 1 0 -0.487038 10.425628 4.554580 36 1 0 3.703404 8.371753 6.689403 37 1 0 0.448445 4.732489 9.349629 38 1 0 0.048587 5.501920 11.415317 39 1 0 -0.569247 6.464408 13.592395 40 1 0 1.163798 10.226401 12.429840 41 1 0 1.779347 9.252116 10.231350 42 1 0 5.326238 8.148707 4.819777 43 1 0 5.585203 6.391832 4.942417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139594 0.000000 3 F 5.943889 5.281733 0.000000 4 O 2.826215 4.925836 4.195812 0.000000 5 H 3.701010 5.050963 4.280419 0.977941 0.000000 6 N 7.613087 7.008324 3.892814 4.855454 4.168356 7 N 5.593296 5.933707 3.868459 2.772990 1.977341 8 N 5.646124 6.166191 2.860139 2.972138 2.558309 9 N 2.566987 5.626484 5.365702 4.194066 5.144339 10 N 9.353278 11.720218 12.329622 11.738895 12.701432 11 C 6.848782 6.460713 4.317012 4.052109 3.211245 12 C 6.916584 6.803566 2.896608 4.281353 3.817114 13 C 4.688069 6.136207 2.741035 2.421633 2.518793 14 C 3.348988 4.910648 2.960774 1.379180 1.911650 15 C 3.678016 3.695004 2.419714 2.480578 2.911766 16 C 3.538180 2.338472 3.597905 2.802701 3.115459 17 C 4.645093 1.341853 3.985898 4.126632 4.327050 18 C 5.577754 2.406809 3.566662 5.044740 5.286406 19 C 5.778358 3.573365 2.345554 4.841570 5.065264 20 C 5.096134 4.063997 1.349307 3.786241 4.021465 21 C 2.868048 4.865611 3.263619 2.399340 3.203571 22 C 1.743707 5.002665 4.685257 2.898313 3.849534 23 C 1.714024 5.962349 7.068386 4.493974 5.398818 24 C 2.543261 6.132216 6.679315 4.928550 5.885526 25 C 3.989094 7.154811 7.740757 6.384831 7.345174 26 C 4.700824 8.026308 9.074625 7.347283 8.293489 27 C 6.077146 9.111841 10.125510 8.682340 9.635455 28 C 6.764249 9.412907 10.019499 9.154309 10.116570 29 C 6.302511 8.693390 8.838002 8.413317 9.366999 30 C 4.986089 7.548602 7.618173 7.027711 7.980331 31 C 8.197794 10.674583 11.283784 10.585258 11.547744 32 H 7.361216 6.705649 5.273919 4.631858 3.698059 33 H 7.418533 7.315753 2.691185 4.967176 4.657725 34 H 2.937180 2.588784 4.475636 2.434941 2.754508 35 H 6.193834 2.679306 4.498694 6.012969 6.304577 36 H 3.745037 5.611556 3.075771 3.328960 4.064924 37 H 2.444075 6.549912 8.098749 5.260713 6.107853 38 H 4.422187 8.032112 9.402956 7.198751 8.112116 39 H 6.774795 9.871301 11.138646 9.475032 10.415196 40 H 7.130333 9.177184 8.989424 9.034948 9.971955 41 H 4.923529 7.136935 6.698023 6.582516 7.508550 42 H 5.270303 6.515808 2.260347 3.356432 3.554519 43 H 4.715019 6.956383 3.797843 2.586180 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613638 6.142414 0.000000 10 N 15.679419 14.228787 13.668344 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411907 12 C 1.322275 2.198668 1.340933 7.190762 14.595186 13 C 3.609399 2.432195 1.454953 4.901672 12.349678 14 C 4.488271 2.864497 2.437875 3.775629 11.377368 15 C 4.915411 3.691508 3.263983 3.600054 10.978065 16 C 5.555304 4.180269 4.192457 4.007702 11.111534 17 C 6.122108 5.108217 5.111475 4.807773 11.350884 18 C 6.361710 5.763184 5.466680 5.079954 11.219834 19 C 5.576896 5.237804 4.670613 5.041906 11.449475 20 C 4.686533 4.161514 3.462296 4.531234 11.492466 21 C 5.775040 4.321935 3.753619 2.410103 9.955207 22 C 7.085037 5.388707 5.041789 1.300436 8.874857 23 C 9.194624 7.251432 7.177769 2.308172 7.766689 24 C 9.301472 7.561519 7.250262 1.377886 6.863525 25 C 10.628112 8.973852 8.577757 2.459862 5.388413 26 C 11.808452 10.036624 9.746802 3.743277 4.831439 27 C 13.042242 11.338136 10.981772 4.881283 3.509001 28 C 13.212299 11.681713 11.180704 5.072601 2.595985 29 C 12.179392 10.793778 10.188041 4.224937 3.509210 30 C 10.851713 9.419294 8.846518 2.838546 4.832665 31 C 14.573354 13.090205 12.553236 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564080 16.167339 33 H 2.153131 3.226282 2.128805 7.334086 14.511026 34 H 5.897577 4.200329 4.476096 4.094641 11.189375 35 H 7.399940 6.846999 6.547245 5.493350 10.938656 36 H 6.015439 4.867953 4.027129 2.570924 9.722688 37 H 10.054391 8.028676 8.069316 3.351734 7.732554 38 H 11.851661 9.951790 9.798111 4.099831 5.634580 39 H 13.955108 12.179488 11.888629 5.847272 3.488691 40 H 12.497596 11.269318 10.562863 4.858264 3.489141 41 H 10.071936 8.789777 8.115164 2.463274 5.650657 42 H 3.932036 3.305300 2.070214 4.945988 12.132904 43 H 4.146371 2.796721 2.086459 5.128205 12.457079 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058513 3.622999 1.516489 0.000000 15 C 4.629357 4.123029 2.682800 1.561080 0.000000 16 C 5.025362 5.057741 3.890810 2.586368 1.481427 17 C 5.716845 5.738390 4.980425 3.819996 2.454095 18 C 6.261060 5.853385 5.294535 4.365568 2.817836 19 C 5.704938 4.907200 4.481129 3.867745 2.423447 20 C 4.782427 3.852323 3.153296 2.666037 1.471743 21 C 5.471570 4.789669 2.596771 1.469709 1.577363 22 C 6.610538 6.175755 3.881265 2.616002 2.671821 23 C 8.507114 8.406366 6.082137 4.783873 4.869880 24 C 8.797279 8.378399 6.037022 4.829447 4.722905 25 C 10.196235 9.648307 7.316594 6.184804 5.963654 26 C 11.282796 10.874425 8.502458 7.332025 7.178479 27 C 12.574574 12.065843 9.706717 8.583207 8.357165 28 C 12.881173 12.164774 9.877793 8.846277 8.505130 29 C 11.952386 11.092085 8.887303 7.932193 7.518681 30 C 10.587283 9.787426 7.557518 6.560819 6.186063 31 C 14.280096 13.503418 11.240108 10.244280 9.867125 32 H 1.080355 3.137476 4.463972 4.873772 5.391556 33 H 3.152772 1.080372 2.872421 4.072034 4.445610 34 H 5.138625 5.500295 4.171086 2.766559 2.224155 35 H 7.323291 6.900838 6.326378 5.359049 3.800848 36 H 5.939382 4.879091 2.758616 2.181424 2.210490 37 H 9.279949 9.329142 7.023066 5.722470 5.843468 38 H 11.212694 10.992924 8.606586 7.387136 7.346668 39 H 13.428538 13.008430 10.625897 9.478753 9.294089 40 H 12.381011 11.369743 9.269458 8.414292 7.924107 41 H 9.909859 8.972033 6.838783 5.934329 5.485651 42 H 4.145095 2.665501 1.087020 2.177647 2.912372 43 H 3.901954 3.166182 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735150 4.064127 3.638578 2.650385 22 C 3.088364 4.139076 4.661234 4.591737 3.875061 23 C 4.716073 5.576919 6.322552 6.625167 6.135167 24 C 4.820101 5.567343 6.005845 6.185837 5.769722 25 C 6.075318 6.647329 6.897859 7.102165 6.835429 26 C 7.137149 7.689840 8.054232 8.375376 8.134579 27 C 8.345670 8.795405 9.026510 9.347167 9.197927 28 C 8.632278 8.989405 8.994951 9.218556 9.148811 29 C 7.789002 8.126764 7.985695 8.088064 8.024970 30 C 6.479262 6.917476 6.872391 6.948594 6.786129 31 C 9.998255 10.283504 10.205719 10.433464 10.432259 32 H 5.543517 6.153891 6.823968 6.425033 5.615827 33 H 5.554513 6.156390 6.029327 4.912841 3.903074 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477743 4.391168 4.382844 3.706782 2.727243 37 H 5.538702 6.343017 7.178194 7.586841 7.140629 38 H 7.180146 7.801643 8.349922 8.741157 8.442089 39 H 9.202474 9.649262 9.952438 10.335062 10.190219 40 H 8.292323 8.546659 8.225746 8.240589 8.248801 41 H 5.941963 6.361995 6.168016 6.101290 5.931872 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101134 4.723532 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404331 3.778571 2.422152 28 C 7.450688 6.306146 5.207821 4.267557 2.792428 29 C 6.488082 5.517790 4.955999 3.765228 2.422362 30 C 5.126163 4.131386 3.775032 2.485999 1.400789 31 C 8.831462 7.726742 6.621628 5.705492 4.230374 32 H 6.296889 7.325051 9.051811 9.462787 10.891215 33 H 5.004977 6.456939 8.791575 8.601674 9.775854 34 H 2.958139 3.053645 4.256825 4.663242 6.006569 35 H 4.883025 5.287792 6.704062 6.300470 7.007182 36 H 1.085502 2.132785 4.487669 3.915028 4.949393 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298770 4.843960 2.718304 2.735406 2.162881 39 H 8.231344 6.870265 5.065256 4.654262 3.406316 40 H 6.949016 6.155084 5.899672 4.635165 3.406708 41 H 4.468478 3.732838 4.043498 2.677252 2.147343 42 H 2.751396 4.143584 6.476907 6.201946 7.348846 43 H 3.087867 4.117739 6.093366 6.142544 7.422069 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914588 13.233858 13.614317 12.740356 11.365438 33 H 11.060190 12.182107 12.161564 11.015167 9.765921 34 H 6.922408 8.202387 8.661262 7.960841 6.634272 35 H 8.106259 8.962456 8.855146 7.870190 6.884373 36 H 6.273928 7.337930 7.316703 6.226648 4.934860 37 H 2.908710 4.244484 5.284221 5.315801 4.317771 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616911 9.731626 9.749169 8.657192 7.387720 43 H 8.526304 9.742048 9.984992 9.069893 7.752606 31 32 33 34 35 31 C 0.000000 32 H 15.026657 0.000000 33 H 13.451793 4.168978 0.000000 34 H 10.057342 5.527583 6.131638 0.000000 35 H 9.979595 7.853125 7.020169 4.186052 0.000000 36 H 8.635844 6.862489 4.858614 3.969163 5.131829 37 H 6.626489 9.746352 9.768488 4.951593 7.501963 38 H 4.586215 11.770002 11.276528 6.804468 8.461649 39 H 2.674239 14.047489 13.163662 8.978560 9.868137 40 H 2.674211 13.214398 11.194987 8.584190 8.048892 41 H 4.599807 10.737218 8.879315 6.247363 6.224094 42 H 11.057770 5.194289 2.568195 4.800133 6.248910 43 H 11.347494 4.809829 3.514354 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627811 2.240308 0.000000 39 H 8.339353 4.694285 2.459222 0.000000 40 H 6.545375 6.338967 4.959201 4.302043 0.000000 41 H 4.125824 4.793303 4.296658 4.958209 2.482235 42 H 2.485728 7.482176 8.852131 10.702917 8.919404 43 H 3.242409 6.968731 8.564140 10.616244 9.503381 41 42 43 41 H 0.000000 42 H 6.563769 0.000000 43 H 7.116079 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278197 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4429137099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000019 -0.000010 0.000007 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2345 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 -0.000000183 -0.000001015 2 9 0.000000216 0.000001389 -0.000000117 3 9 0.000000443 0.000001319 0.000000974 4 8 0.000000077 0.000000922 -0.000000757 5 1 0.000000204 0.000001214 -0.000000932 6 7 0.000000489 0.000002533 0.000000183 7 7 0.000000340 0.000001840 -0.000000547 8 7 0.000000271 0.000001687 0.000000041 9 7 -0.000000071 -0.000000756 -0.000000055 10 7 -0.000000563 -0.000003648 0.000000565 11 6 0.000000342 0.000002362 -0.000000313 12 6 0.000000350 0.000001963 0.000000409 13 6 0.000000130 0.000000927 -0.000000002 14 6 0.000000202 0.000000857 -0.000000231 15 6 0.000000081 0.000000614 0.000000265 16 6 0.000000208 0.000001068 -0.000000088 17 6 0.000000288 0.000001266 0.000000166 18 6 0.000000300 0.000001157 0.000000830 19 6 0.000000160 0.000001268 0.000001034 20 6 0.000000134 0.000001080 0.000000886 21 6 -0.000000031 0.000000251 0.000000011 22 6 -0.000000025 -0.000000134 -0.000000193 23 6 -0.000000166 -0.000000784 -0.000001094 24 6 -0.000000222 -0.000001019 -0.000000375 25 6 -0.000000297 -0.000001589 -0.000000225 26 6 -0.000000355 -0.000001954 -0.000000640 27 6 -0.000000446 -0.000002436 -0.000000384 28 6 -0.000000454 -0.000002635 0.000000225 29 6 -0.000000403 -0.000002311 0.000000674 30 6 -0.000000310 -0.000001795 0.000000368 31 6 -0.000000579 -0.000003225 0.000000436 32 1 0.000000473 0.000002764 -0.000000695 33 1 0.000000364 0.000001861 0.000000820 34 1 0.000000142 0.000000997 -0.000000592 35 1 0.000000279 0.000001080 0.000001026 36 1 0.000000042 0.000000061 0.000000468 37 1 -0.000000252 -0.000001016 -0.000001366 38 1 -0.000000405 -0.000001909 -0.000001054 39 1 -0.000000537 -0.000002828 -0.000000691 40 1 -0.000000350 -0.000002377 0.000001073 41 1 -0.000000201 -0.000001439 0.000000673 42 1 0.000000163 0.000000820 0.000000493 43 1 0.000000151 0.000000737 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 63 DE= 5.91D-12 DEPred=-4.23D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00005 0.00144 0.00236 0.00277 0.00596 Eigenvalues --- 0.00997 0.01168 0.01375 0.01478 0.01693 Eigenvalues --- 0.01716 0.01846 0.01884 0.01982 0.02018 Eigenvalues --- 0.02064 0.02093 0.02110 0.02148 0.02154 Eigenvalues --- 0.02174 0.02191 0.02206 0.02254 0.02312 Eigenvalues --- 0.02380 0.02492 0.02525 0.02594 0.02783 Eigenvalues --- 0.03136 0.03434 0.03841 0.05041 0.05611 Eigenvalues --- 0.05844 0.05882 0.06606 0.06682 0.07286 Eigenvalues --- 0.07963 0.08395 0.08911 0.10007 0.11602 Eigenvalues --- 0.12936 0.13335 0.14079 0.14608 0.15688 Eigenvalues --- 0.15790 0.15947 0.15994 0.16002 0.16072 Eigenvalues --- 0.16235 0.16852 0.17704 0.18785 0.20743 Eigenvalues --- 0.21639 0.21903 0.22658 0.22736 0.23052 Eigenvalues --- 0.23589 0.23810 0.24164 0.24459 0.24672 Eigenvalues --- 0.25103 0.25948 0.27005 0.27503 0.28388 Eigenvalues --- 0.29030 0.30131 0.30849 0.31653 0.32201 Eigenvalues --- 0.32555 0.33062 0.34203 0.34577 0.34986 Eigenvalues --- 0.35005 0.35215 0.35299 0.35380 0.35432 Eigenvalues --- 0.35455 0.35496 0.35672 0.35921 0.36024 Eigenvalues --- 0.36223 0.37328 0.38798 0.39730 0.42394 Eigenvalues --- 0.42659 0.43774 0.44343 0.45811 0.45890 Eigenvalues --- 0.46449 0.46933 0.47472 0.48394 0.49021 Eigenvalues --- 0.50533 0.51069 0.51852 0.52129 0.53358 Eigenvalues --- 0.54380 0.55042 0.56866 0.58679 0.60186 Eigenvalues --- 0.63496 0.68101 1.29546 Eigenvalue 1 is 5.05D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50375 0.50303 0.47726 0.47654 0.06086 D83 D90 D4 D99 D78 1 0.06018 0.06014 -0.04887 -0.04688 -0.04418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.17600955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.03858 -0.03858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 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-0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.065589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649366 5.299958 7.297987 2 9 0 -1.111986 7.918980 3.843881 3 9 0 3.888007 9.620492 3.884602 4 8 0 3.115849 5.624282 4.903877 5 1 0 3.257159 5.387583 3.965595 6 7 0 5.254073 7.458861 0.949420 7 7 0 4.347842 6.054541 2.457131 8 7 0 4.950361 7.089368 3.081325 9 7 0 2.054742 7.542582 8.479398 10 7 0 -0.391079 9.414542 15.446030 11 6 0 4.553231 6.322036 1.180081 12 6 0 5.482193 7.915834 2.169071 13 6 0 4.939612 7.173870 4.533783 14 6 0 3.540222 6.926826 5.063325 15 6 0 2.419407 8.004967 4.927822 16 6 0 1.063699 7.508212 4.596286 17 6 0 0.116913 8.358454 4.155714 18 6 0 0.344836 9.789835 4.256552 19 6 0 1.632307 10.179304 4.202675 20 6 0 2.658048 9.344003 4.365628 21 6 0 3.076220 7.577526 6.296749 22 6 0 2.297381 6.917386 7.365221 23 6 0 1.011285 5.521762 8.873275 24 6 0 1.324764 6.764751 9.351568 25 6 0 0.953787 7.318428 10.667679 26 6 0 0.291723 6.537794 11.624916 27 6 0 -0.057355 7.072006 12.854844 28 6 0 0.257876 8.405327 13.143969 29 6 0 0.922096 9.194933 12.199202 30 6 0 1.265515 8.649978 10.971012 31 6 0 -0.101634 8.964296 14.419115 32 1 0 4.184442 5.675239 0.397255 33 1 0 6.010504 8.819327 2.437007 34 1 0 0.834938 6.457420 4.724295 35 1 0 -0.487068 10.425606 4.554499 36 1 0 3.703368 8.371771 6.689401 37 1 0 0.448390 4.732515 9.349612 38 1 0 0.048547 5.501935 11.415306 39 1 0 -0.569251 6.464409 13.592400 40 1 0 1.163870 10.226378 12.429880 41 1 0 1.779383 9.252106 10.231375 42 1 0 5.326222 8.148725 4.819794 43 1 0 5.585196 6.391852 4.942445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139570 0.000000 3 F 5.943881 5.281735 0.000000 4 O 2.826220 4.925831 4.195813 0.000000 5 H 3.701015 5.050961 4.280426 0.977941 0.000000 6 N 7.613086 7.008304 3.892824 4.855452 4.168354 7 N 5.593304 5.933711 3.868478 2.772994 1.977343 8 N 5.646130 6.166181 2.860146 2.972138 2.558307 9 N 2.566987 5.626531 5.365698 4.194064 5.144341 10 N 9.353278 11.720335 12.329623 11.738893 12.701434 11 C 6.848785 6.460708 4.317032 4.052109 3.211246 12 C 6.916585 6.803543 2.896607 4.281350 3.817110 13 C 4.688079 6.136203 2.741034 2.421633 2.518791 14 C 3.348992 4.910646 2.960773 1.379180 1.911650 15 C 3.678005 3.695004 2.419714 2.480578 2.911771 16 C 3.538160 2.338471 3.597907 2.802699 3.115462 17 C 4.645072 1.341853 3.985899 4.126629 4.327051 18 C 5.577735 2.406809 3.566662 5.044738 5.286408 19 C 5.778344 3.573365 2.345554 4.841570 5.065268 20 C 5.096122 4.063996 1.349307 3.786241 4.021470 21 C 2.868048 4.865616 3.263612 2.399339 3.203572 22 C 1.743707 5.002680 4.685251 2.898314 3.849536 23 C 1.714024 5.962360 7.068379 4.493976 5.398822 24 C 2.543261 6.132260 6.679311 4.928551 5.885529 25 C 3.989094 7.154879 7.740754 6.384830 7.345176 26 C 4.700824 8.026367 9.074621 7.347282 8.293491 27 C 6.077146 9.111918 10.125507 8.682339 9.635457 28 C 6.764249 9.413006 10.019499 9.154307 10.116572 29 C 6.302512 8.693499 8.838003 8.413315 9.367002 30 C 4.986089 7.548699 7.618173 7.027709 7.980334 31 C 8.197794 10.674693 11.283785 10.585256 11.547746 32 H 7.361219 6.705651 5.273943 4.631860 3.698060 33 H 7.418531 7.315721 2.691169 4.967172 4.657721 34 H 2.937159 2.588782 4.475638 2.434938 2.754511 35 H 6.193815 2.679306 4.498694 6.012968 6.304579 36 H 3.745041 5.611562 3.075759 3.328959 4.064923 37 H 2.444075 6.549916 8.098742 5.260717 6.107858 38 H 4.422186 8.032148 9.402950 7.198751 8.112118 39 H 6.774795 9.871371 11.138643 9.475031 10.415198 40 H 7.130333 9.177308 8.989428 9.034946 9.971957 41 H 4.923529 7.137038 6.698024 6.582513 7.508552 42 H 5.270311 6.515805 2.260342 3.356432 3.554517 43 H 4.715036 6.956379 3.797841 2.586180 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613643 6.142410 0.000000 10 N 15.679418 14.228790 13.668333 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811032 15.411914 12 C 1.322275 2.198669 1.340933 7.190756 14.595174 13 C 3.609399 2.432194 1.454953 4.901663 12.349656 14 C 4.488270 2.864503 2.437875 3.775627 11.377364 15 C 4.915409 3.691522 3.263985 3.600066 10.978089 16 C 5.555295 4.180279 4.192454 4.007731 11.111589 17 C 6.122092 5.108225 5.111468 4.807814 11.350974 18 C 6.361696 5.763193 5.466675 5.079996 11.219930 19 C 5.576887 5.237816 4.670611 5.041935 11.449540 20 C 4.686532 4.161529 3.462298 4.531247 11.492496 21 C 5.775038 4.321941 3.753619 2.410102 9.955206 22 C 7.085036 5.388714 5.041789 1.300436 8.874856 23 C 9.194623 7.251439 7.177771 2.308172 7.766689 24 C 9.301471 7.561525 7.250260 1.377886 6.863525 25 C 10.628111 8.973857 8.577752 2.459862 5.388413 26 C 11.808451 10.036628 9.746798 3.743277 4.831439 27 C 13.042241 11.338140 10.981766 4.881283 3.509001 28 C 13.212298 11.681717 11.180696 5.072601 2.595985 29 C 12.179391 10.793782 10.188032 4.224937 3.509209 30 C 10.851712 9.419299 8.846510 2.838546 4.832665 31 C 14.573353 13.090209 12.553226 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564089 16.167356 33 H 2.153131 3.226282 2.128805 7.334072 14.511003 34 H 5.897569 4.200338 4.476093 4.094667 11.189427 35 H 7.399924 6.847008 6.547240 5.493401 10.938780 36 H 6.015436 4.867957 4.027128 2.570916 9.722676 37 H 10.054392 8.028684 8.069319 3.351734 7.732554 38 H 11.851660 9.951794 9.798110 4.099831 5.634580 39 H 13.955107 12.179491 11.888624 5.847272 3.488691 40 H 12.497596 11.269323 10.562852 4.858264 3.489141 41 H 10.071936 8.789782 8.115155 2.463274 5.650657 42 H 3.932037 3.305301 2.070214 4.945977 12.132877 43 H 4.146372 2.796713 2.086459 5.128189 12.457039 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058515 3.622995 1.516489 0.000000 15 C 4.629365 4.123022 2.682801 1.561081 0.000000 16 C 5.025366 5.057728 3.890808 2.586368 1.481426 17 C 5.716845 5.738370 4.980422 3.819995 2.454095 18 C 6.261062 5.853366 5.294534 4.365569 2.817836 19 C 5.704944 4.907185 4.481130 3.867747 2.423449 20 C 4.782438 3.852314 3.153297 2.666037 1.471743 21 C 5.471573 4.789665 2.596771 1.469709 1.577362 22 C 6.610542 6.175751 3.881264 2.616002 2.671823 23 C 8.507119 8.406364 6.082139 4.783874 4.869879 24 C 8.797284 8.378393 6.037016 4.829446 4.722914 25 C 10.196240 9.648300 7.316582 6.184803 5.963668 26 C 11.282801 10.874419 8.502449 7.332024 7.178489 27 C 12.574580 12.065835 9.706704 8.583205 8.357179 28 C 12.881180 12.164764 9.877775 8.846275 8.505150 29 C 11.952393 11.092074 8.887282 7.932190 7.518705 30 C 10.587290 9.787415 7.557499 6.560816 6.186085 31 C 14.280103 13.503406 11.240088 10.244277 9.867148 32 H 1.080355 3.137475 4.463971 4.873776 5.391569 33 H 3.152772 1.080372 2.872422 4.072027 4.445595 34 H 5.138627 5.500284 4.171084 2.766558 2.224155 35 H 7.323292 6.900819 6.326379 5.359051 3.800850 36 H 5.939384 4.879086 2.758615 2.181423 2.210489 37 H 9.279954 9.329141 7.023069 5.722472 5.843465 38 H 11.212697 10.992920 8.606581 7.387136 7.346673 39 H 13.428543 13.008423 10.625886 9.478751 9.294101 40 H 12.381020 11.369729 9.269433 8.414288 7.924136 41 H 9.909867 8.972021 6.838762 5.934326 5.485678 42 H 4.145096 2.665502 1.087020 2.177646 2.912373 43 H 3.901949 3.166186 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735154 4.064133 3.638581 2.650384 22 C 3.088373 4.139089 4.661247 4.591745 3.875062 23 C 4.716076 5.576926 6.322558 6.625169 6.135164 24 C 4.820124 5.567378 6.005880 6.185859 5.769730 25 C 6.075353 6.647383 6.897915 7.102202 6.835445 26 C 7.137177 7.689886 8.054278 8.375405 8.134591 27 C 8.345706 8.795463 9.026571 9.347207 9.197944 28 C 8.632326 8.989483 8.995033 9.218611 9.148837 29 C 7.789057 8.126852 7.985789 8.088128 8.025000 30 C 6.479312 6.917554 6.872474 6.948651 6.786156 31 C 9.998308 10.283590 10.205810 10.433525 10.432288 32 H 5.543526 6.153897 6.823976 6.425046 5.615843 33 H 5.554492 6.156361 6.029297 4.912813 3.903053 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391174 4.382852 3.706787 2.727242 37 H 5.538701 6.343019 7.178195 7.586839 7.140624 38 H 7.180161 7.801670 8.349949 8.741173 8.442093 39 H 9.202507 9.649315 9.952492 10.335097 10.190233 40 H 8.292386 8.546759 8.225855 8.240665 8.248838 41 H 5.942019 6.362081 6.168111 6.101356 5.931904 42 H 4.316169 5.255654 5.274912 4.260176 2.958735 43 H 4.670120 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101133 4.723532 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404331 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488081 5.517789 4.955999 3.765228 2.422362 30 C 5.126162 4.131386 3.775032 2.485999 1.400789 31 C 8.831461 7.726742 6.621629 5.705492 4.230374 32 H 6.296895 7.325058 9.051818 9.462797 10.891226 33 H 5.004968 6.456931 8.791569 8.601663 9.775840 34 H 2.958140 3.053654 4.256829 4.663265 6.006603 35 H 4.883033 5.287809 6.704071 6.300513 7.007252 36 H 1.085502 2.132783 4.487669 3.915023 4.949386 37 H 4.931486 3.482849 1.080120 2.213147 2.946129 38 H 6.298770 4.843960 2.718304 2.735406 2.162881 39 H 8.231343 6.870264 5.065256 4.654262 3.406316 40 H 6.949014 6.155084 5.899673 4.635165 3.406708 41 H 4.468476 3.732838 4.043498 2.677251 2.147342 42 H 2.751395 4.143582 6.476907 6.201937 7.348832 43 H 3.087868 4.117737 6.093370 6.142533 7.422048 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914598 13.233870 13.614331 12.740373 11.365454 33 H 11.060177 12.182092 12.161544 11.015145 9.765902 34 H 6.922436 8.202422 8.661308 7.960892 6.634318 35 H 8.106318 8.962533 8.855250 7.870310 6.884477 36 H 6.273922 7.337923 7.316693 6.226634 4.934847 37 H 2.908709 4.244485 5.284221 5.315801 4.317771 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616900 9.731611 9.749147 8.657166 7.387697 43 H 8.526288 9.742025 9.984960 9.069856 7.752574 31 32 33 34 35 31 C 0.000000 32 H 15.026673 0.000000 33 H 13.451772 4.168978 0.000000 34 H 10.057392 5.527591 6.131621 0.000000 35 H 9.979711 7.853131 7.020138 4.186052 0.000000 36 H 8.635833 6.862493 4.858604 3.969165 5.131841 37 H 6.626489 9.746359 9.768483 4.951593 7.501965 38 H 4.586215 11.770009 11.276519 6.804483 8.461683 39 H 2.674239 14.047500 13.163648 8.978591 9.868206 40 H 2.674211 13.214416 11.194962 8.584247 8.049032 41 H 4.599808 10.737234 8.879293 6.247413 6.224212 42 H 11.057746 5.194290 2.568195 4.800132 6.248913 43 H 11.347457 4.809823 3.514362 4.755717 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627809 2.240307 0.000000 39 H 8.339347 4.694285 2.459222 0.000000 40 H 6.545359 6.338967 4.959201 4.302043 0.000000 41 H 4.125807 4.793303 4.296658 4.958208 2.482235 42 H 2.485726 7.482178 8.852126 10.702904 8.919374 43 H 3.242409 6.968738 8.564133 10.616225 9.503337 41 42 43 41 H 0.000000 42 H 6.563743 0.000000 43 H 7.116042 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278181 0.0637800 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4417058390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000027 0.000012 -0.000009 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2097 1817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000158 -0.000000908 2 9 0.000000461 0.000001482 -0.000000020 3 9 0.000000069 0.000001104 0.000001047 4 8 0.000000060 0.000000699 -0.000000845 5 1 0.000000124 0.000001269 -0.000000860 6 7 0.000000400 0.000002423 0.000000197 7 7 0.000000264 0.000002032 -0.000000480 8 7 0.000000229 0.000001492 -0.000000059 9 7 -0.000000237 -0.000000618 -0.000000049 10 7 -0.000000695 -0.000003616 0.000000587 11 6 0.000000327 0.000002375 -0.000000420 12 6 0.000000485 0.000002021 0.000000587 13 6 0.000000260 0.000000980 0.000000015 14 6 0.000000150 0.000000884 -0.000000254 15 6 0.000000428 0.000000963 0.000000032 16 6 0.000000095 0.000000960 -0.000000191 17 6 -0.000000244 0.000001384 0.000000072 18 6 0.000000363 0.000001092 0.000000816 19 6 0.000000483 0.000000925 0.000001197 20 6 0.000000283 0.000001461 0.000000631 21 6 0.000000201 0.000000248 0.000000348 22 6 -0.000000090 -0.000000216 -0.000000356 23 6 -0.000000153 -0.000000829 -0.000000954 24 6 -0.000000244 -0.000001171 -0.000000474 25 6 -0.000000220 -0.000001615 -0.000000245 26 6 -0.000000404 -0.000001995 -0.000000471 27 6 -0.000000411 -0.000002487 -0.000000439 28 6 -0.000000498 -0.000002582 0.000000283 29 6 -0.000000472 -0.000002343 0.000000658 30 6 -0.000000271 -0.000001652 0.000000437 31 6 -0.000000411 -0.000003278 0.000000256 32 1 0.000000403 0.000002794 -0.000000708 33 1 0.000000409 0.000001860 0.000000808 34 1 0.000000123 0.000000817 -0.000000592 35 1 0.000000221 0.000001123 0.000001082 36 1 0.000000047 0.000000104 0.000000442 37 1 -0.000000220 -0.000001007 -0.000001400 38 1 -0.000000393 -0.000001920 -0.000001023 39 1 -0.000000520 -0.000002849 -0.000000714 40 1 -0.000000394 -0.000002356 0.000001027 41 1 -0.000000248 -0.000001431 0.000000696 42 1 0.000000198 0.000000852 0.000000487 43 1 0.000000091 0.000000779 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000106 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 64 DE= -2.05D-11 DEPred=-1.07D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00007 0.00172 0.00254 0.00304 0.00723 Eigenvalues --- 0.00843 0.01094 0.01341 0.01425 0.01693 Eigenvalues --- 0.01746 0.01812 0.01855 0.01993 0.02026 Eigenvalues --- 0.02062 0.02077 0.02100 0.02147 0.02161 Eigenvalues --- 0.02168 0.02190 0.02206 0.02235 0.02305 Eigenvalues --- 0.02369 0.02505 0.02536 0.02594 0.02706 Eigenvalues --- 0.03153 0.03474 0.03777 0.05035 0.05566 Eigenvalues --- 0.05747 0.05869 0.06417 0.06679 0.07288 Eigenvalues --- 0.07771 0.08302 0.08895 0.09753 0.11616 Eigenvalues --- 0.12884 0.13224 0.14178 0.14464 0.15702 Eigenvalues --- 0.15768 0.15952 0.15995 0.16010 0.16076 Eigenvalues --- 0.16350 0.16845 0.17683 0.18503 0.20805 Eigenvalues --- 0.21610 0.21818 0.22391 0.22689 0.22993 Eigenvalues --- 0.23629 0.23831 0.24164 0.24469 0.24678 Eigenvalues --- 0.25079 0.25934 0.27336 0.27602 0.28414 Eigenvalues --- 0.29325 0.29807 0.30535 0.31599 0.32370 Eigenvalues --- 0.32824 0.33135 0.34142 0.34574 0.34960 Eigenvalues --- 0.35012 0.35211 0.35292 0.35384 0.35434 Eigenvalues --- 0.35457 0.35487 0.35680 0.35921 0.36021 Eigenvalues --- 0.36480 0.37387 0.38770 0.39485 0.42279 Eigenvalues --- 0.42441 0.43121 0.44074 0.45524 0.45829 Eigenvalues --- 0.46356 0.46943 0.47844 0.48166 0.48879 Eigenvalues --- 0.50714 0.51071 0.51918 0.52221 0.53458 Eigenvalues --- 0.54375 0.55346 0.56926 0.58675 0.60668 Eigenvalues --- 0.63526 0.67695 1.29604 Eigenvalue 1 is 7.04D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.48985 0.48598 0.45506 0.45120 -0.13121 D76 D79 D77 D80 D78 1 -0.11673 -0.11641 -0.11555 -0.10193 -0.10107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.56911749D-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: -0.30715 1.30715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 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0.00000 0.00000 -0.00000 0.00000 0.00456 D92 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D93 3.13675 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00354 -0.00000 -0.00000 0.00000 -0.00000 -0.00354 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D100 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.926566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649350 5.299966 7.297980 2 9 0 -1.111984 7.918977 3.843871 3 9 0 3.888005 9.620498 3.884610 4 8 0 3.115851 5.624283 4.903880 5 1 0 3.257163 5.387582 3.965598 6 7 0 5.254071 7.458860 0.949419 7 7 0 4.347849 6.054537 2.457134 8 7 0 4.950363 7.089368 3.081326 9 7 0 2.054747 7.542580 8.479401 10 7 0 -0.391076 9.414541 15.446032 11 6 0 4.553236 6.322031 1.180083 12 6 0 5.482189 7.915836 2.169069 13 6 0 4.939613 7.173872 4.533783 14 6 0 3.540223 6.926827 5.063326 15 6 0 2.419406 8.004966 4.927819 16 6 0 1.063701 7.508210 4.596279 17 6 0 0.116913 8.358452 4.155707 18 6 0 0.344834 9.789833 4.256550 19 6 0 1.632304 10.179305 4.202681 20 6 0 2.658046 9.344005 4.365632 21 6 0 3.076217 7.577527 6.296749 22 6 0 2.297379 6.917387 7.365220 23 6 0 1.011273 5.521766 8.873270 24 6 0 1.324764 6.764750 9.351569 25 6 0 0.953790 7.318427 10.667681 26 6 0 0.291724 6.537794 11.624919 27 6 0 -0.057354 7.072006 12.854846 28 6 0 0.257880 8.405327 13.143972 29 6 0 0.922102 9.194932 12.199205 30 6 0 1.265520 8.649976 10.971014 31 6 0 -0.101630 8.964296 14.419117 32 1 0 4.184450 5.675230 0.397259 33 1 0 6.010496 8.819332 2.437003 34 1 0 0.834940 6.457418 4.724285 35 1 0 -0.487074 10.425601 4.554494 36 1 0 3.703362 8.371774 6.689401 37 1 0 0.448373 4.732521 9.349602 38 1 0 0.048545 5.501935 11.415310 39 1 0 -0.569251 6.464410 13.592402 40 1 0 1.163877 10.226377 12.429883 41 1 0 1.779389 9.252104 10.231378 42 1 0 5.326223 8.148728 4.819795 43 1 0 5.585198 6.391855 4.942446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139557 0.000000 3 F 5.943876 5.281734 0.000000 4 O 2.826220 4.925832 4.195816 0.000000 5 H 3.701014 5.050962 4.280431 0.977941 0.000000 6 N 7.613084 7.008296 3.892834 4.855452 4.168353 7 N 5.593305 5.933713 3.868491 2.772995 1.977344 8 N 5.646132 6.166179 2.860155 2.972139 2.558308 9 N 2.566987 5.626544 5.365695 4.194062 5.144340 10 N 9.353279 11.720348 12.329617 11.738891 12.701433 11 C 6.848784 6.460706 4.317045 4.052110 3.211246 12 C 6.916585 6.803534 2.896614 4.281350 3.817110 13 C 4.688085 6.136203 2.741037 2.421633 2.518791 14 C 3.348994 4.910647 2.960774 1.379180 1.911650 15 C 3.677999 3.695003 2.419713 2.480577 2.911770 16 C 3.538151 2.338472 3.597906 2.802699 3.115460 17 C 4.645059 1.341852 3.985898 4.126629 4.327051 18 C 5.577721 2.406808 3.566662 5.044738 5.286409 19 C 5.778332 3.573366 2.345554 4.841573 5.065272 20 C 5.096114 4.063995 1.349308 3.786242 4.021473 21 C 2.868048 4.865616 3.263609 2.399338 3.203570 22 C 1.743707 5.002683 4.685248 2.898312 3.849535 23 C 1.714023 5.962356 7.068374 4.493975 5.398820 24 C 2.543261 6.132268 6.679307 4.928549 5.885528 25 C 3.989095 7.154890 7.740750 6.384829 7.345175 26 C 4.700826 8.026379 9.074617 7.347282 8.293491 27 C 6.077148 9.111929 10.125502 8.682338 9.635456 28 C 6.764250 9.413019 10.019493 9.154306 10.116572 29 C 6.302512 8.693512 8.837996 8.413313 9.367000 30 C 4.986089 7.548712 7.618168 7.027708 7.980333 31 C 8.197795 10.674705 11.283778 10.585255 11.547745 32 H 7.361216 6.705651 5.273958 4.631860 3.698060 33 H 7.418533 7.315712 2.691171 4.967172 4.657720 34 H 2.937152 2.588782 4.475638 2.434938 2.754508 35 H 6.193800 2.679302 4.498694 6.012969 6.304580 36 H 3.745042 5.611561 3.075753 3.328958 4.064922 37 H 2.444074 6.549908 8.098737 5.260716 6.107856 38 H 4.422191 8.032160 9.402949 7.198754 8.112121 39 H 6.774797 9.871382 11.138638 9.475031 10.415198 40 H 7.130333 9.177322 8.989420 9.034943 9.971956 41 H 4.923528 7.137051 6.698018 6.582511 7.508551 42 H 5.270317 6.515806 2.260343 3.356433 3.554516 43 H 4.715046 6.956379 3.797843 2.586180 2.717084 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613644 6.142410 0.000000 10 N 15.679418 14.228792 13.668334 7.617102 0.000000 11 C 1.355269 1.320832 2.088359 7.811033 15.411916 12 C 1.322275 2.198668 1.340933 7.190755 14.595174 13 C 3.609400 2.432194 1.454953 4.901663 12.349657 14 C 4.488269 2.864504 2.437875 3.775627 11.377365 15 C 4.915407 3.691525 3.263985 3.600071 10.978092 16 C 5.555288 4.180280 4.192452 4.007741 11.111598 17 C 6.122086 5.108228 5.111467 4.807824 11.350983 18 C 6.361695 5.763200 5.466677 5.080003 11.219934 19 C 5.576893 5.237827 4.670617 5.041936 11.449537 20 C 4.686537 4.161538 3.462303 4.531247 11.492493 21 C 5.775038 4.321943 3.753620 2.410102 9.955206 22 C 7.085035 5.388715 5.041790 1.300436 8.874857 23 C 9.194622 7.251440 7.177772 2.308172 7.766691 24 C 9.301471 7.561526 7.250261 1.377886 6.863525 25 C 10.628111 8.973859 8.577753 2.459862 5.388413 26 C 11.808452 10.036631 9.746800 3.743277 4.831438 27 C 13.042241 11.338142 10.981767 4.881283 3.509001 28 C 13.212299 11.681719 11.180697 5.072602 2.595985 29 C 12.179391 10.793784 10.188032 4.224937 3.509210 30 C 10.851713 9.419301 8.846511 2.838546 4.832665 31 C 14.573354 13.090210 12.553226 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564091 16.167358 33 H 2.153130 3.226282 2.128805 7.334072 14.511004 34 H 5.897560 4.200336 4.476090 4.094680 11.189440 35 H 7.399923 6.847014 6.547243 5.493411 10.938787 36 H 6.015438 4.867960 4.027130 2.570913 9.722674 37 H 10.054389 8.028684 8.069320 3.351734 7.732557 38 H 11.851663 9.951799 9.798114 4.099834 5.634578 39 H 13.955107 12.179494 11.888626 5.847273 3.488690 40 H 12.497595 11.269324 10.562851 4.858264 3.489142 41 H 10.071936 8.789783 8.115155 2.463274 5.650657 42 H 3.932039 3.305301 2.070214 4.945977 12.132878 43 H 4.146373 2.796711 2.086459 5.128186 12.457038 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058516 3.622994 1.516489 0.000000 15 C 4.629367 4.123019 2.682802 1.561082 0.000000 16 C 5.025363 5.057721 3.890808 2.586368 1.481426 17 C 5.716845 5.738364 4.980422 3.819996 2.454094 18 C 6.261067 5.853363 5.294536 4.365570 2.817836 19 C 5.704955 4.907187 4.481133 3.867749 2.423449 20 C 4.782447 3.852316 3.153300 2.666038 1.471743 21 C 5.471575 4.789665 2.596773 1.469709 1.577363 22 C 6.610542 6.175751 3.881265 2.616002 2.671824 23 C 8.507118 8.406364 6.082142 4.783875 4.869876 24 C 8.797285 8.378394 6.037017 4.829447 4.722916 25 C 10.196242 9.648300 7.316583 6.184803 5.963671 26 C 11.282803 10.874420 8.502451 7.332025 7.178493 27 C 12.574581 12.065836 9.706706 8.583206 8.357182 28 C 12.881182 12.164764 9.877776 8.846275 8.505154 29 C 11.952395 11.092073 8.887281 7.932189 7.518709 30 C 10.587292 9.787415 7.557499 6.560816 6.186089 31 C 14.280104 13.503406 11.240088 10.244277 9.867151 32 H 1.080355 3.137476 4.463971 4.873777 5.391570 33 H 3.152772 1.080371 2.872423 4.072026 4.445592 34 H 5.138621 5.500276 4.171084 2.766560 2.224155 35 H 7.323296 6.900816 6.326381 5.359053 3.800851 36 H 5.939387 4.879088 2.758617 2.181423 2.210489 37 H 9.279951 9.329140 7.023073 5.722472 5.843461 38 H 11.212702 10.992923 8.606586 7.387140 7.346678 39 H 13.428545 13.008424 10.625888 9.478753 9.294105 40 H 12.381021 11.369728 9.269432 8.414287 7.924139 41 H 9.909869 8.972021 6.838761 5.934325 5.485682 42 H 4.145097 2.665504 1.087020 2.177647 2.912374 43 H 3.901948 3.166189 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759163 2.369414 1.346169 0.000000 20 C 2.442392 2.733630 2.358307 1.332827 0.000000 21 C 2.635645 3.735154 4.064131 3.638579 2.650381 22 C 3.088377 4.139091 4.661246 4.591742 3.875059 23 C 4.716074 5.576922 6.322550 6.625161 6.135158 24 C 4.820131 5.567384 6.005881 6.185856 5.769728 25 C 6.075362 6.647391 6.897918 7.102199 6.835442 26 C 7.137186 7.689894 8.054281 8.375403 8.134589 27 C 8.345715 8.795471 9.026574 9.347203 9.197941 28 C 8.632336 8.989492 8.995037 9.218608 9.148834 29 C 7.789067 8.126861 7.985795 8.088126 8.024998 30 C 6.479322 6.917564 6.872479 6.948649 6.786154 31 C 9.998317 10.283598 10.205813 10.433521 10.432284 32 H 5.543524 6.153899 6.823983 6.425059 5.615853 33 H 5.554485 6.156352 6.029291 4.912811 3.903052 34 H 1.082996 2.110159 3.400584 3.841915 3.432889 35 H 3.304212 2.190191 1.088596 2.162451 3.331260 36 H 3.477746 4.391172 4.382850 3.706782 2.727237 37 H 5.538697 6.343011 7.178183 7.586828 7.140616 38 H 7.180171 7.801679 8.349952 8.741173 8.442094 39 H 9.202515 9.649323 9.952494 10.335094 10.190230 40 H 8.292395 8.546769 8.225861 8.240662 8.248835 41 H 5.942029 6.362092 6.168117 6.101355 5.931902 42 H 4.316170 5.255655 5.274914 4.260178 2.958737 43 H 4.670119 5.864179 6.283162 5.524256 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723534 3.020205 2.507349 1.401436 27 C 7.285839 5.975338 4.404334 3.778572 2.422153 28 C 7.450687 6.306147 5.207823 4.267558 2.792429 29 C 6.488081 5.517790 4.956000 3.765229 2.422362 30 C 5.126162 4.131386 3.775033 2.485999 1.400789 31 C 8.831461 7.726742 6.621630 5.705493 4.230375 32 H 6.296896 7.325058 9.051815 9.462797 10.891227 33 H 5.004968 6.456931 8.791570 8.601663 9.775840 34 H 2.958143 3.053660 4.256831 4.663275 6.006615 35 H 4.883034 5.287809 6.704063 6.300517 7.007259 36 H 1.085502 2.132783 4.487669 3.915022 4.949384 37 H 4.931485 3.482849 1.080120 2.213148 2.946131 38 H 6.298774 4.843964 2.718310 2.735409 2.162882 39 H 8.231344 6.870266 5.065259 4.654263 3.406317 40 H 6.949013 6.155083 5.899674 4.635166 3.406709 41 H 4.468476 3.732837 4.043498 2.677251 2.147342 42 H 2.751398 4.143584 6.476911 6.201939 7.348833 43 H 3.087869 4.117738 6.093374 6.142533 7.422047 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400254 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722540 32 H 11.914599 13.233871 13.614333 12.740374 11.365455 33 H 11.060179 12.182093 12.161545 11.015145 9.765902 34 H 6.922448 8.202434 8.661321 7.960905 6.634331 35 H 8.106323 8.962538 8.855258 7.870319 6.884487 36 H 6.273922 7.337922 7.316691 6.226632 4.934845 37 H 2.908714 4.244489 5.284225 5.315803 4.317773 38 H 1.084470 2.132745 3.385524 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616902 9.731612 9.749147 8.657166 7.387697 43 H 8.526288 9.742025 9.984959 9.069853 7.752571 31 32 33 34 35 31 C 0.000000 32 H 15.026674 0.000000 33 H 13.451772 4.168979 0.000000 34 H 10.057404 5.527585 6.131613 0.000000 35 H 9.979718 7.853137 7.020134 4.186051 0.000000 36 H 8.635831 6.862495 4.858607 3.969167 5.131841 37 H 6.626493 9.746354 9.768484 4.951592 7.501952 38 H 4.586213 11.770012 11.276523 6.804497 8.461688 39 H 2.674239 14.047501 13.163649 8.978603 9.868210 40 H 2.674212 13.214418 11.194961 8.584259 8.049042 41 H 4.599807 10.737236 8.879293 6.247425 6.224224 42 H 11.057746 5.194291 2.568197 4.800133 6.248917 43 H 11.347456 4.809821 3.514366 4.755717 7.300280 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627811 2.240314 0.000000 39 H 8.339346 4.694289 2.459220 0.000000 40 H 6.545356 6.338969 4.959201 4.302043 0.000000 41 H 4.125804 4.793304 4.296659 4.958208 2.482235 42 H 2.485730 7.482182 8.852131 10.702905 8.919372 43 H 3.242411 6.968743 8.564137 10.616225 9.503333 41 42 43 41 H 0.000000 42 H 6.563742 0.000000 43 H 7.116038 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278179 0.0637800 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4414725550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000009 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000000197 -0.000001034 2 9 0.000000152 0.000001290 -0.000000163 3 9 0.000000069 0.000001021 0.000001102 4 8 0.000000263 0.000000794 -0.000001139 5 1 0.000000127 0.000001140 -0.000000834 6 7 0.000000516 0.000002512 0.000000054 7 7 0.000000205 0.000001899 -0.000000374 8 7 0.000000050 0.000001492 -0.000000116 9 7 -0.000000307 -0.000000572 -0.000000106 10 7 -0.000000614 -0.000003623 0.000000496 11 6 0.000000283 0.000002406 -0.000000090 12 6 0.000000590 0.000001936 0.000000637 13 6 -0.000000015 0.000000951 0.000000177 14 6 -0.000000172 0.000001030 -0.000000216 15 6 0.000000379 0.000000891 0.000000160 16 6 -0.000000161 0.000001092 -0.000000116 17 6 0.000000385 0.000001251 0.000000248 18 6 0.000000333 0.000001167 0.000000857 19 6 0.000000247 0.000001031 0.000000931 20 6 0.000000616 0.000001354 0.000000567 21 6 0.000000382 0.000000252 0.000000423 22 6 -0.000000216 -0.000000254 -0.000000391 23 6 -0.000000200 -0.000000673 -0.000000722 24 6 -0.000000248 -0.000001117 -0.000000486 25 6 -0.000000296 -0.000001508 -0.000000027 26 6 -0.000000308 -0.000002011 -0.000000858 27 6 -0.000000441 -0.000002111 -0.000000102 28 6 -0.000000427 -0.000002997 -0.000000089 29 6 -0.000000446 -0.000002186 0.000000703 30 6 -0.000000279 -0.000002129 0.000000224 31 6 -0.000000572 -0.000003139 0.000000756 32 1 0.000000454 0.000002854 -0.000000757 33 1 0.000000316 0.000001949 0.000000808 34 1 0.000000165 0.000000925 -0.000000636 35 1 0.000000288 0.000001171 0.000001110 36 1 0.000000060 0.000000148 0.000000431 37 1 -0.000000362 -0.000001036 -0.000001238 38 1 -0.000000341 -0.000002039 -0.000001267 39 1 -0.000000534 -0.000002838 -0.000000721 40 1 -0.000000360 -0.000002402 0.000001048 41 1 -0.000000165 -0.000001333 0.000000605 42 1 0.000000167 0.000000911 0.000000443 43 1 0.000000230 0.000000701 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000120 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 65 DE= -2.73D-12 DEPred=-1.93D-11 R= 1.42D-01 Trust test= 1.42D-01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00006 0.00179 0.00252 0.00295 0.00594 Eigenvalues --- 0.00924 0.01136 0.01334 0.01471 0.01531 Eigenvalues --- 0.01718 0.01828 0.01890 0.01965 0.02016 Eigenvalues --- 0.02035 0.02092 0.02101 0.02147 0.02157 Eigenvalues --- 0.02160 0.02190 0.02206 0.02215 0.02301 Eigenvalues --- 0.02376 0.02508 0.02555 0.02606 0.02753 Eigenvalues --- 0.03140 0.03540 0.03601 0.05135 0.05609 Eigenvalues --- 0.05874 0.05895 0.06543 0.06698 0.07244 Eigenvalues --- 0.07908 0.08386 0.09029 0.09744 0.11528 Eigenvalues --- 0.12654 0.13089 0.13611 0.15006 0.15592 Eigenvalues --- 0.15740 0.15969 0.15986 0.15997 0.16056 Eigenvalues --- 0.16370 0.16853 0.17619 0.18152 0.20697 Eigenvalues --- 0.21873 0.22028 0.22374 0.22700 0.23177 Eigenvalues --- 0.23664 0.23898 0.24146 0.24442 0.24638 Eigenvalues --- 0.25279 0.25966 0.27304 0.27508 0.28425 Eigenvalues --- 0.29763 0.30333 0.30517 0.31603 0.32460 Eigenvalues --- 0.32634 0.33011 0.34223 0.34613 0.34906 Eigenvalues --- 0.35009 0.35251 0.35294 0.35369 0.35430 Eigenvalues --- 0.35455 0.35486 0.35653 0.35932 0.36025 Eigenvalues --- 0.36189 0.37591 0.39004 0.39661 0.42444 Eigenvalues --- 0.42722 0.43558 0.44032 0.45776 0.45831 Eigenvalues --- 0.46267 0.47098 0.47927 0.48469 0.49120 Eigenvalues --- 0.50640 0.51127 0.52037 0.52280 0.53552 Eigenvalues --- 0.54479 0.55737 0.56944 0.58711 0.60776 Eigenvalues --- 0.63458 0.68141 1.29385 Eigenvalue 1 is 6.40D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50368 0.50245 0.47815 0.47692 0.06111 D83 D90 D76 D75 D4 1 0.06045 0.05988 -0.04989 -0.04989 -0.04936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.63830466D-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=F Rises=F RFO-DIIS coefs: 1.04550 -0.04550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 0.00000 -0.00000 -0.00000 2.95002 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.021777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649415 5.299937 7.298004 2 9 0 -1.111987 7.919008 3.843934 3 9 0 3.888018 9.620482 3.884596 4 8 0 3.115847 5.624276 4.903870 5 1 0 3.257139 5.387586 3.965584 6 7 0 5.254064 7.458860 0.949407 7 7 0 4.347797 6.054559 2.457114 8 7 0 4.950352 7.089362 3.081311 9 7 0 2.054750 7.542577 8.479396 10 7 0 -0.391139 9.414562 15.445998 11 6 0 4.553188 6.322056 1.180063 12 6 0 5.482205 7.915818 2.169060 13 6 0 4.939616 7.173856 4.533770 14 6 0 3.540228 6.926817 5.063322 15 6 0 2.419420 8.004966 4.927832 16 6 0 1.063705 7.508221 4.596310 17 6 0 0.116919 8.358472 4.155753 18 6 0 0.344854 9.789852 4.256593 19 6 0 1.632327 10.179310 4.202703 20 6 0 2.658065 9.344001 4.365639 21 6 0 3.076241 7.577515 6.296753 22 6 0 2.297403 6.917375 7.365226 23 6 0 1.011325 5.521743 8.873289 24 6 0 1.324782 6.764742 9.351571 25 6 0 0.953790 7.318425 10.667675 26 6 0 0.291745 6.537785 11.624921 27 6 0 -0.057349 7.072003 12.854841 28 6 0 0.257847 8.405336 13.143951 29 6 0 0.922047 9.194948 12.199174 30 6 0 1.265481 8.649987 10.970991 31 6 0 -0.101680 8.964311 14.419089 32 1 0 4.184374 5.675276 0.397235 33 1 0 6.010547 8.819292 2.436998 34 1 0 0.834938 6.457431 4.724317 35 1 0 -0.487041 10.425628 4.554554 36 1 0 3.703396 8.371755 6.689403 37 1 0 0.448441 4.732491 9.349630 38 1 0 0.048597 5.501917 11.415324 39 1 0 -0.569229 6.464402 13.592405 40 1 0 1.163792 10.226403 12.429840 41 1 0 1.779334 9.252120 10.231347 42 1 0 5.326235 8.148707 4.819783 43 1 0 5.585198 6.391831 4.942423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139599 0.000000 3 F 5.943888 5.281734 0.000000 4 O 2.826216 4.925833 4.195810 0.000000 5 H 3.701011 5.050956 4.280417 0.977941 0.000000 6 N 7.613090 7.008326 3.892817 4.855456 4.168359 7 N 5.593294 5.933691 3.868450 2.772988 1.977339 8 N 5.646125 6.166187 2.860138 2.972138 2.558310 9 N 2.566987 5.626493 5.365701 4.194066 5.144340 10 N 9.353278 11.720247 12.329623 11.738895 12.701432 11 C 6.848783 6.460702 4.317008 4.052109 3.211246 12 C 6.916588 6.803571 2.896615 4.281355 3.817116 13 C 4.688068 6.136205 2.741033 2.421633 2.518794 14 C 3.348988 4.910647 2.960773 1.379180 1.911649 15 C 3.678017 3.695004 2.419713 2.480578 2.911764 16 C 3.538182 2.338472 3.597905 2.802700 3.115455 17 C 4.645097 1.341853 3.985898 4.126629 4.327044 18 C 5.577759 2.406809 3.566662 5.044738 5.286401 19 C 5.778362 3.573365 2.345554 4.841570 5.065260 20 C 5.096136 4.063997 1.349307 3.786240 4.021462 21 C 2.868048 4.865613 3.263617 2.399340 3.203571 22 C 1.743707 5.002670 4.685256 2.898314 3.849534 23 C 1.714024 5.962360 7.068386 4.493974 5.398819 24 C 2.543261 6.132229 6.679315 4.928551 5.885526 25 C 3.989094 7.154829 7.740757 6.384831 7.345174 26 C 4.700824 8.026332 9.074626 7.347283 8.293489 27 C 6.077146 9.111868 10.125511 8.682340 9.635455 28 C 6.764249 9.412931 10.019500 9.154309 10.116570 29 C 6.302511 8.693409 8.838002 8.413318 9.366999 30 C 4.986088 7.548618 7.618173 7.027712 7.980332 31 C 8.197794 10.674610 11.283785 10.585258 11.547744 32 H 7.361216 6.705632 5.273912 4.631858 3.698059 33 H 7.418539 7.315768 2.691203 4.967180 4.657729 34 H 2.937181 2.588783 4.475636 2.434939 2.754505 35 H 6.193842 2.679306 4.498694 6.012969 6.304572 36 H 3.745037 5.611558 3.075768 3.328961 4.064924 37 H 2.444075 6.549925 8.098749 5.260714 6.107855 38 H 4.422187 8.032137 9.402957 7.198751 8.112117 39 H 6.774795 9.871330 11.138647 9.475032 10.415197 40 H 7.130332 9.177201 8.989424 9.034949 9.971955 41 H 4.923529 7.136944 6.698022 6.582517 7.508550 42 H 5.270302 6.515807 2.260347 3.356432 3.554519 43 H 4.715017 6.956381 3.797842 2.586179 2.717091 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181892 6.613634 6.142413 0.000000 10 N 15.679421 14.228783 13.668341 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811026 15.411906 12 C 1.322275 2.198668 1.340933 7.190765 14.595187 13 C 3.609399 2.432196 1.454953 4.901671 12.349673 14 C 4.488274 2.864494 2.437875 3.775629 11.377367 15 C 4.915415 3.691501 3.263983 3.600055 10.978070 16 C 5.555308 4.180258 4.192456 4.007706 11.111545 17 C 6.122109 5.108201 5.111471 4.807781 11.350907 18 C 6.361709 5.763167 5.466676 5.079965 11.219862 19 C 5.576896 5.237789 4.670609 5.041914 11.449495 20 C 4.686536 4.161502 3.462294 4.531237 11.492474 21 C 5.775042 4.321931 3.753619 2.410103 9.955207 22 C 7.085039 5.388704 5.041789 1.300436 8.874857 23 C 9.194627 7.251430 7.177769 2.308172 7.766689 24 C 9.301475 7.561516 7.250262 1.377886 6.863525 25 C 10.628115 8.973849 8.577756 2.459862 5.388413 26 C 11.808455 10.036621 9.746801 3.743277 4.831439 27 C 13.042245 11.338133 10.981770 4.881283 3.509001 28 C 13.212302 11.681710 11.180703 5.072601 2.595985 29 C 12.179395 10.793774 10.188040 4.224937 3.509209 30 C 10.851716 9.419291 8.846518 2.838547 4.832665 31 C 14.573357 13.090201 12.553233 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564078 16.167338 33 H 2.153130 3.226282 2.128805 7.334092 14.511030 34 H 5.897583 4.200321 4.476096 4.094643 11.189384 35 H 7.399938 6.846982 6.547241 5.493366 10.938693 36 H 6.015439 4.867949 4.027128 2.570923 9.722685 37 H 10.054395 8.028675 8.069316 3.351734 7.732554 38 H 11.851664 9.951787 9.798110 4.099831 5.634580 39 H 13.955111 12.179485 11.888627 5.847272 3.488691 40 H 12.497599 11.269315 10.562862 4.858264 3.489141 41 H 10.071939 8.789773 8.115165 2.463275 5.650656 42 H 3.932037 3.305300 2.070214 4.945986 12.132897 43 H 4.146369 2.796726 2.086460 5.128203 12.457070 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058512 3.623003 1.516489 0.000000 15 C 4.629354 4.123036 2.682800 1.561081 0.000000 16 C 5.025357 5.057749 3.890809 2.586368 1.481427 17 C 5.716835 5.738396 4.980423 3.819995 2.454095 18 C 6.261048 5.853390 5.294534 4.365569 2.817836 19 C 5.704927 4.907205 4.481129 3.867746 2.423448 20 C 4.782420 3.852329 3.153296 2.666037 1.471743 21 C 5.471569 4.789673 2.596771 1.469709 1.577363 22 C 6.610537 6.175758 3.881264 2.616002 2.671821 23 C 8.507115 8.406370 6.082135 4.783872 4.869883 24 C 8.797279 8.378402 6.037020 4.829447 4.722908 25 C 10.196234 9.648310 7.316591 6.184804 5.963657 26 C 11.282796 10.874427 8.502454 7.332024 7.178483 27 C 12.574574 12.065845 9.706712 8.583206 8.357170 28 C 12.881173 12.164776 9.877790 8.846277 8.505134 29 C 11.952385 11.092088 8.887300 7.932193 7.518684 30 C 10.587282 9.787429 7.557516 6.560819 6.186065 31 C 14.280095 13.503419 11.240104 10.244279 9.867130 32 H 1.080356 3.137476 4.463972 4.873771 5.391551 33 H 3.152772 1.080372 2.872421 4.072040 4.445624 34 H 5.138623 5.500302 4.171085 2.766558 2.224155 35 H 7.323278 6.900843 6.326378 5.359050 3.800849 36 H 5.939380 4.879093 2.758615 2.181424 2.210489 37 H 9.279951 9.329145 7.023064 5.722470 5.843471 38 H 11.212695 10.992926 8.606581 7.387135 7.346673 39 H 13.428539 13.008432 10.625892 9.478752 9.294095 40 H 12.381010 11.369746 9.269456 8.414292 7.924110 41 H 9.909858 8.972037 6.838783 5.934330 5.485652 42 H 4.145095 2.665502 1.087020 2.177647 2.912372 43 H 3.901956 3.166178 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735152 4.064130 3.638580 2.650386 22 C 3.088366 4.139080 4.661240 4.591742 3.875062 23 C 4.716078 5.576929 6.322564 6.625175 6.135170 24 C 4.820107 5.567354 6.005859 6.185847 5.769726 25 C 6.075326 6.647344 6.897878 7.102178 6.835434 26 C 7.137160 7.689859 8.054254 8.375391 8.134586 27 C 8.345681 8.795426 9.026535 9.347184 9.197934 28 C 8.632288 8.989425 8.994975 9.218573 9.148819 29 C 7.789009 8.126780 7.985716 8.088079 8.024976 30 C 6.479268 6.917489 6.872408 6.948606 6.786134 31 C 9.998266 10.283526 10.205745 10.433482 10.432268 32 H 5.543508 6.153875 6.823949 6.425017 5.615816 33 H 5.554528 6.156405 6.029344 4.912858 3.903090 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382849 3.706786 2.727244 37 H 5.538708 6.343028 7.178207 7.586849 7.140632 38 H 7.180157 7.801663 8.349945 8.741173 8.442096 39 H 9.202487 9.649285 9.952464 10.335081 10.190227 40 H 8.292330 8.546673 8.225764 8.240602 8.248807 41 H 5.941966 6.362003 6.168028 6.101299 5.931875 42 H 4.316170 5.255655 5.274912 4.260175 2.958735 43 H 4.670120 5.864179 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101133 4.723532 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404331 3.778571 2.422152 28 C 7.450688 6.306146 5.207821 4.267557 2.792428 29 C 6.488083 5.517790 4.955999 3.765228 2.422362 30 C 5.126163 4.131386 3.775031 2.485999 1.400789 31 C 8.831462 7.726742 6.621628 5.705492 4.230374 32 H 6.296887 7.325050 9.051811 9.462786 10.891214 33 H 5.004984 6.456946 8.791580 8.601679 9.775860 34 H 2.958138 3.053645 4.256828 4.663246 6.006575 35 H 4.883030 5.287801 6.704078 6.300489 7.007207 36 H 1.085502 2.132785 4.487668 3.915027 4.949392 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298770 4.843960 2.718305 2.735407 2.162881 39 H 8.231343 6.870264 5.065256 4.654262 3.406316 40 H 6.949016 6.155084 5.899672 4.635165 3.406708 41 H 4.468479 3.732838 4.043498 2.677251 2.147342 42 H 2.751395 4.143583 6.476905 6.201943 7.348842 43 H 3.087867 4.117738 6.093363 6.142540 7.422064 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914588 13.233858 13.614316 12.740354 11.365437 33 H 11.060194 12.182111 12.161569 11.015173 9.765928 34 H 6.922416 8.202396 8.661270 7.960847 6.634275 35 H 8.106289 8.962489 8.855178 7.870218 6.884396 36 H 6.273925 7.337928 7.316701 6.226647 4.934859 37 H 2.908710 4.244485 5.284221 5.315800 4.317771 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616905 9.731620 9.749163 8.657188 7.387717 43 H 8.526297 9.742040 9.984986 9.069889 7.752603 31 32 33 34 35 31 C 0.000000 32 H 15.026656 0.000000 33 H 13.451797 4.168978 0.000000 34 H 10.057351 5.527578 6.131651 0.000000 35 H 9.979630 7.853104 7.020186 4.186052 0.000000 36 H 8.635842 6.862486 4.858620 3.969163 5.131836 37 H 6.626489 9.746353 9.768492 4.951597 7.501979 38 H 4.586215 11.770003 11.276531 6.804477 8.461679 39 H 2.674239 14.047490 13.163665 8.978570 9.868172 40 H 2.674211 13.214395 11.194993 8.584193 8.048918 41 H 4.599807 10.737215 8.879323 6.247364 6.224112 42 H 11.057764 5.194289 2.568196 4.800133 6.248912 43 H 11.347486 4.809832 3.514348 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627809 2.240309 0.000000 39 H 8.339350 4.694285 2.459222 0.000000 40 H 6.545374 6.338966 4.959201 4.302043 0.000000 41 H 4.125824 4.793302 4.296658 4.958208 2.482235 42 H 2.485727 7.482174 8.852125 10.702910 8.919401 43 H 3.242409 6.968727 8.564132 10.616235 9.503378 41 42 43 41 H 0.000000 42 H 6.563768 0.000000 43 H 7.116079 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278193 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425740154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000029 -0.000014 0.000010 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2331 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2476 1740. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000000283 -0.000001107 2 9 0.000000345 0.000001435 -0.000000089 3 9 0.000000434 0.000001308 0.000000976 4 8 0.000000052 0.000000695 -0.000000637 5 1 0.000000197 0.000001286 -0.000000931 6 7 0.000000482 0.000002584 0.000000189 7 7 0.000000407 0.000001754 -0.000000479 8 7 0.000000209 0.000001695 0.000000049 9 7 -0.000000042 -0.000000744 0.000000142 10 7 -0.000000592 -0.000003656 0.000000558 11 6 0.000000376 0.000002476 -0.000000292 12 6 0.000000353 0.000001876 0.000000305 13 6 0.000000175 0.000000816 -0.000000017 14 6 0.000000257 0.000001229 -0.000000310 15 6 -0.000000022 0.000000426 0.000000179 16 6 0.000000260 0.000001090 -0.000000097 17 6 0.000000077 0.000001291 0.000000117 18 6 0.000000303 0.000001155 0.000000870 19 6 0.000000277 0.000001133 0.000001039 20 6 0.000000142 0.000001291 0.000000863 21 6 -0.000000101 0.000000153 0.000000045 22 6 -0.000000022 -0.000000118 -0.000000222 23 6 -0.000000164 -0.000000798 -0.000001064 24 6 -0.000000237 -0.000000945 -0.000000441 25 6 -0.000000321 -0.000001581 -0.000000240 26 6 -0.000000357 -0.000001977 -0.000000635 27 6 -0.000000492 -0.000002568 -0.000000434 28 6 -0.000000446 -0.000002669 0.000000198 29 6 -0.000000339 -0.000002265 0.000000558 30 6 -0.000000287 -0.000001780 0.000000387 31 6 -0.000000591 -0.000003145 0.000000566 32 1 0.000000470 0.000002770 -0.000000672 33 1 0.000000317 0.000001884 0.000000847 34 1 0.000000146 0.000000965 -0.000000550 35 1 0.000000261 0.000001080 0.000001036 36 1 0.000000107 0.000000077 0.000000445 37 1 -0.000000261 -0.000001013 -0.000001385 38 1 -0.000000388 -0.000001872 -0.000001046 39 1 -0.000000543 -0.000002832 -0.000000683 40 1 -0.000000347 -0.000002362 0.000001084 41 1 -0.000000181 -0.000001422 0.000000670 42 1 0.000000151 0.000000798 0.000000481 43 1 0.000000133 0.000000762 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000052 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 66 DE= 1.18D-11 DEPred=-4.02D-11 R=-2.94D-01 Trust test=-2.94D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00174 0.00234 0.00294 0.00722 Eigenvalues --- 0.00990 0.01208 0.01343 0.01460 0.01667 Eigenvalues --- 0.01709 0.01842 0.01890 0.02007 0.02016 Eigenvalues --- 0.02059 0.02093 0.02119 0.02147 0.02156 Eigenvalues --- 0.02172 0.02190 0.02206 0.02249 0.02322 Eigenvalues --- 0.02380 0.02508 0.02547 0.02601 0.02786 Eigenvalues --- 0.03170 0.03475 0.03792 0.05103 0.05660 Eigenvalues --- 0.05840 0.05903 0.06646 0.06701 0.07310 Eigenvalues --- 0.08058 0.08386 0.09009 0.09873 0.11516 Eigenvalues --- 0.12794 0.13049 0.14100 0.15023 0.15652 Eigenvalues --- 0.15770 0.15979 0.15991 0.16000 0.16065 Eigenvalues --- 0.16332 0.16924 0.17678 0.18616 0.20747 Eigenvalues --- 0.21911 0.22058 0.22664 0.22734 0.23179 Eigenvalues --- 0.23634 0.23874 0.24147 0.24441 0.24654 Eigenvalues --- 0.25222 0.25961 0.27256 0.27464 0.28239 Eigenvalues --- 0.29562 0.30372 0.30837 0.31649 0.32307 Eigenvalues --- 0.32733 0.33037 0.34189 0.34613 0.34973 Eigenvalues --- 0.35002 0.35215 0.35312 0.35393 0.35433 Eigenvalues --- 0.35459 0.35496 0.35670 0.35934 0.36028 Eigenvalues --- 0.36325 0.37597 0.38664 0.39670 0.42439 Eigenvalues --- 0.42798 0.43774 0.44443 0.45821 0.46003 Eigenvalues --- 0.46379 0.47273 0.47754 0.48443 0.49208 Eigenvalues --- 0.50641 0.51112 0.51923 0.52197 0.53595 Eigenvalues --- 0.54466 0.55317 0.56901 0.58740 0.60234 Eigenvalues --- 0.63418 0.67868 1.29573 Eigenvalue 1 is 5.16D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50434 0.50246 0.48021 0.47833 0.06160 D83 D90 D4 D99 D76 1 0.06112 0.05973 -0.05006 -0.04742 -0.04236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.61281918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40944 0.59056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.020543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649424 5.299933 7.298006 2 9 0 -1.111988 7.919007 3.843949 3 9 0 3.888016 9.620482 3.884593 4 8 0 3.115852 5.624276 4.903871 5 1 0 3.257145 5.387584 3.965584 6 7 0 5.254052 7.458864 0.949402 7 7 0 4.347806 6.054552 2.457113 8 7 0 4.950351 7.089362 3.081308 9 7 0 2.054754 7.542576 8.479396 10 7 0 -0.391150 9.414566 15.445991 11 6 0 4.553189 6.322052 1.180062 12 6 0 5.482192 7.915824 2.169054 13 6 0 4.939618 7.173857 4.533766 14 6 0 3.540232 6.926818 5.063321 15 6 0 2.419423 8.004964 4.927833 16 6 0 1.063707 7.508219 4.596314 17 6 0 0.116919 8.358470 4.155764 18 6 0 0.344854 9.789850 4.256607 19 6 0 1.632326 10.179309 4.202711 20 6 0 2.658065 9.344001 4.365642 21 6 0 3.076246 7.577514 6.296754 22 6 0 2.297410 6.917374 7.365226 23 6 0 1.011332 5.521741 8.873289 24 6 0 1.324785 6.764741 9.351570 25 6 0 0.953790 7.318425 10.667673 26 6 0 0.291733 6.537790 11.624914 27 6 0 -0.057364 7.072009 12.854833 28 6 0 0.257842 8.405338 13.143947 29 6 0 0.922056 9.194946 12.199176 30 6 0 1.265493 8.649984 10.970994 31 6 0 -0.101687 8.964314 14.419084 32 1 0 4.184379 5.675267 0.397235 33 1 0 6.010523 8.819305 2.436991 34 1 0 0.834941 6.457429 4.724321 35 1 0 -0.487040 10.425625 4.554574 36 1 0 3.703401 8.371754 6.689403 37 1 0 0.448449 4.732488 9.349630 38 1 0 0.048575 5.501925 11.415312 39 1 0 -0.569255 6.464411 13.592392 40 1 0 1.163809 10.226398 12.429845 41 1 0 1.779355 9.252113 10.231354 42 1 0 5.326237 8.148709 4.819778 43 1 0 5.585203 6.391834 4.942418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139597 0.000000 3 F 5.943889 5.281734 0.000000 4 O 2.826215 4.925836 4.195811 0.000000 5 H 3.701011 5.050962 4.280419 0.977941 0.000000 6 N 7.613087 7.008323 3.892813 4.855454 4.168356 7 N 5.593296 5.933705 3.868458 2.772990 1.977340 8 N 5.646124 6.166189 2.860138 2.972138 2.558309 9 N 2.566987 5.626484 5.365702 4.194066 5.144340 10 N 9.353278 11.720226 12.329622 11.738895 12.701432 11 C 6.848782 6.460711 4.317011 4.052108 3.211245 12 C 6.916584 6.803565 2.896607 4.281353 3.817113 13 C 4.688068 6.136207 2.741034 2.421632 2.518793 14 C 3.348988 4.910648 2.960774 1.379181 1.911650 15 C 3.678017 3.695004 2.419714 2.480578 2.911765 16 C 3.538181 2.338472 3.597905 2.802701 3.115459 17 C 4.645095 1.341853 3.985898 4.126632 4.327049 18 C 5.577756 2.406809 3.566662 5.044739 5.286405 19 C 5.778360 3.573365 2.345554 4.841570 5.065263 20 C 5.096135 4.063997 1.349307 3.786240 4.021464 21 C 2.868048 4.865612 3.263619 2.399340 3.203571 22 C 1.743707 5.002665 4.685257 2.898314 3.849534 23 C 1.714024 5.962352 7.068386 4.493974 5.398818 24 C 2.543261 6.132218 6.679316 4.928551 5.885526 25 C 3.989094 7.154813 7.740757 6.384831 7.345174 26 C 4.700824 8.026307 9.074625 7.347284 8.293490 27 C 6.077146 9.111843 10.125510 8.682340 9.635455 28 C 6.764249 9.412912 10.019499 9.154309 10.116570 29 C 6.302512 8.693398 8.838003 8.413317 9.366999 30 C 4.986089 7.548610 7.618174 7.027711 7.980331 31 C 8.197794 10.674589 11.283784 10.585258 11.547744 32 H 7.361216 6.705647 5.273918 4.631858 3.698059 33 H 7.418533 7.315752 2.691184 4.967175 4.657725 34 H 2.937181 2.588784 4.475636 2.434941 2.754509 35 H 6.193837 2.679306 4.498694 6.012969 6.304576 36 H 3.745037 5.611556 3.075770 3.328961 4.064924 37 H 2.444075 6.549916 8.098750 5.260713 6.107854 38 H 4.422186 8.032107 9.402955 7.198752 8.112117 39 H 6.774795 9.871300 11.138645 9.475033 10.415197 40 H 7.130333 9.177195 8.989425 9.034948 9.971955 41 H 4.923529 7.136945 6.698024 6.582515 7.508550 42 H 5.270302 6.515808 2.260347 3.356432 3.554518 43 H 4.715017 6.956382 3.797842 2.586179 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613637 6.142413 0.000000 10 N 15.679419 14.228786 13.668343 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411907 12 C 1.322275 2.198668 1.340933 7.190762 14.595185 13 C 3.609399 2.432195 1.454953 4.901672 12.349677 14 C 4.488271 2.864497 2.437875 3.775629 11.377368 15 C 4.915410 3.691507 3.263982 3.600054 10.978067 16 C 5.555303 4.180268 4.192456 4.007702 11.111537 17 C 6.122106 5.108215 5.111474 4.807773 11.350890 18 C 6.361708 5.763181 5.466678 5.079955 11.219842 19 C 5.576893 5.237801 4.670611 5.041908 11.449482 20 C 4.686532 4.161512 3.462295 4.531235 11.492468 21 C 5.775040 4.321935 3.753619 2.410103 9.955207 22 C 7.085037 5.388707 5.041789 1.300436 8.874857 23 C 9.194624 7.251432 7.177768 2.308172 7.766689 24 C 9.301472 7.561519 7.250262 1.377886 6.863525 25 C 10.628112 8.973852 8.577756 2.459862 5.388413 26 C 11.808452 10.036624 9.746803 3.743277 4.831439 27 C 13.042242 11.338136 10.981771 4.881283 3.509001 28 C 13.212299 11.681713 11.180704 5.072601 2.595985 29 C 12.179392 10.793777 10.188040 4.224937 3.509209 30 C 10.851713 9.419293 8.846517 2.838546 4.832665 31 C 14.573354 13.090204 12.553235 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564080 16.167339 33 H 2.153131 3.226282 2.128805 7.334085 14.511025 34 H 5.897578 4.200329 4.476096 4.094640 11.189377 35 H 7.399937 6.846996 6.547243 5.493351 10.938665 36 H 6.015438 4.867953 4.027128 2.570924 9.722687 37 H 10.054391 8.028676 8.069315 3.351734 7.732554 38 H 11.851661 9.951790 9.798112 4.099832 5.634580 39 H 13.955108 12.179488 11.888630 5.847272 3.488691 40 H 12.497596 11.269318 10.562861 4.858264 3.489141 41 H 10.071936 8.789776 8.115163 2.463274 5.650657 42 H 3.932036 3.305300 2.070214 4.945989 12.132902 43 H 4.146371 2.796721 2.086459 5.128206 12.457076 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622999 1.516489 0.000000 15 C 4.629356 4.123028 2.682799 1.561080 0.000000 16 C 5.025362 5.057741 3.890809 2.586368 1.481427 17 C 5.716844 5.738389 4.980424 3.819995 2.454095 18 C 6.261058 5.853383 5.294535 4.365568 2.817836 19 C 5.704935 4.907198 4.481129 3.867745 2.423447 20 C 4.782425 3.852321 3.153296 2.666036 1.471743 21 C 5.471570 4.789669 2.596771 1.469709 1.577363 22 C 6.610538 6.175755 3.881265 2.616002 2.671821 23 C 8.507114 8.406366 6.082136 4.783873 4.869881 24 C 8.797279 8.378399 6.037022 4.829447 4.722906 25 C 10.196234 9.648307 7.316593 6.184804 5.963655 26 C 11.282796 10.874426 8.502458 7.332025 7.178479 27 C 12.574574 12.065843 9.706717 8.583207 8.357165 28 C 12.881173 12.164774 9.877792 8.846277 8.505131 29 C 11.952386 11.092085 8.887301 7.932192 7.518683 30 C 10.587283 9.787425 7.557516 6.560818 6.186065 31 C 14.280095 13.503417 11.240107 10.244280 9.867127 32 H 1.080355 3.137476 4.463972 4.873772 5.391555 33 H 3.152772 1.080372 2.872421 4.072033 4.445610 34 H 5.138625 5.500295 4.171086 2.766559 2.224155 35 H 7.323289 6.900836 6.326377 5.359048 3.800848 36 H 5.939382 4.879091 2.758616 2.181424 2.210490 37 H 9.279949 9.329141 7.023065 5.722470 5.843469 38 H 11.212694 10.992925 8.606587 7.387137 7.346667 39 H 13.428538 13.008431 10.625898 9.478753 9.294089 40 H 12.381011 11.369741 9.269455 8.414291 7.924110 41 H 9.909859 8.972032 6.838781 5.934328 5.485655 42 H 4.145095 2.665501 1.087020 2.177647 2.912372 43 H 3.901954 3.166181 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650386 22 C 3.088364 4.139076 4.661235 4.591738 3.875061 23 C 4.716074 5.576922 6.322555 6.625170 6.135168 24 C 4.820102 5.567344 6.005848 6.185840 5.769723 25 C 6.075319 6.647331 6.897863 7.102169 6.835430 26 C 7.137148 7.689840 8.054232 8.375377 8.134579 27 C 8.345670 8.795406 9.026513 9.347170 9.197927 28 C 8.632280 8.989410 8.994957 9.218561 9.148814 29 C 7.789006 8.126771 7.985704 8.088072 8.024973 30 C 6.479265 6.917482 6.872398 6.948601 6.786132 31 C 9.998257 10.283510 10.205726 10.433469 10.432262 32 H 5.543516 6.153889 6.823965 6.425030 5.615825 33 H 5.554513 6.156389 6.029325 4.912838 3.903072 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477743 4.391169 4.382845 3.706783 2.727243 37 H 5.538704 6.343021 7.178198 7.586844 7.140630 38 H 7.180142 7.801639 8.349919 8.741156 8.442088 39 H 9.202473 9.649262 9.952438 10.335064 10.190219 40 H 8.292329 8.546669 8.225757 8.240598 8.248806 41 H 5.941969 6.362004 6.168027 6.101299 5.931876 42 H 4.316171 5.255656 5.274911 4.260175 2.958734 43 H 4.670121 5.864181 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404331 3.778571 2.422152 28 C 7.450688 6.306146 5.207821 4.267557 2.792428 29 C 6.488082 5.517789 4.955999 3.765228 2.422362 30 C 5.126162 4.131386 3.775032 2.485999 1.400789 31 C 8.831462 7.726742 6.621628 5.705492 4.230374 32 H 6.296889 7.325051 9.051811 9.462787 10.891215 33 H 5.004977 6.456939 8.791574 8.601673 9.775854 34 H 2.958139 3.053644 4.256825 4.663241 6.006569 35 H 4.883025 5.287793 6.704066 6.300473 7.007186 36 H 1.085502 2.132785 4.487669 3.915028 4.949393 37 H 4.931486 3.482850 1.080120 2.213147 2.946130 38 H 6.298771 4.843960 2.718304 2.735406 2.162881 39 H 8.231344 6.870265 5.065256 4.654262 3.406316 40 H 6.949015 6.155084 5.899673 4.635165 3.406708 41 H 4.468477 3.732838 4.043498 2.677252 2.147343 42 H 2.751396 4.143584 6.476907 6.201945 7.348846 43 H 3.087868 4.117739 6.093366 6.142544 7.422068 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914588 13.233858 13.614317 12.740357 11.365439 33 H 11.060190 12.182107 12.161563 11.015165 9.765920 34 H 6.922406 8.202386 8.661263 7.960844 6.634274 35 H 8.106260 8.962458 8.855153 7.870200 6.884382 36 H 6.273928 7.337930 7.316703 6.226646 4.934859 37 H 2.908709 4.244485 5.284221 5.315801 4.317772 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616912 9.731626 9.749167 8.657190 7.387718 43 H 8.526305 9.742048 9.984991 9.069891 7.752604 31 32 33 34 35 31 C 0.000000 32 H 15.026657 0.000000 33 H 13.451791 4.168978 0.000000 34 H 10.057344 5.527584 6.131638 0.000000 35 H 9.979603 7.853122 7.020167 4.186052 0.000000 36 H 8.635843 6.862489 4.858613 3.969163 5.131830 37 H 6.626489 9.746352 9.768487 4.951594 7.501967 38 H 4.586215 11.770002 11.276529 6.804463 8.461645 39 H 2.674239 14.047489 13.163662 8.978558 9.868137 40 H 2.674211 13.214398 11.194985 8.584193 8.048906 41 H 4.599807 10.737218 8.879313 6.247367 6.224107 42 H 11.057768 5.194289 2.568195 4.800134 6.248910 43 H 11.347492 4.809829 3.514354 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627813 2.240307 0.000000 39 H 8.339353 4.694284 2.459222 0.000000 40 H 6.545373 6.338968 4.959201 4.302043 0.000000 41 H 4.125821 4.793304 4.296658 4.958209 2.482235 42 H 2.485728 7.482175 8.852133 10.702918 8.919401 43 H 3.242410 6.968730 8.564143 10.616246 9.503377 41 42 43 41 H 0.000000 42 H 6.563766 0.000000 43 H 7.116075 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278196 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4428721128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000011 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2331 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2993 2917. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 -0.000000145 -0.000001018 2 9 0.000000238 0.000001401 -0.000000108 3 9 0.000000295 0.000001298 0.000001040 4 8 0.000000042 0.000000937 -0.000000744 5 1 0.000000193 0.000001248 -0.000000872 6 7 0.000000514 0.000002489 0.000000184 7 7 0.000000248 0.000001919 -0.000000569 8 7 0.000000323 0.000001657 -0.000000024 9 7 -0.000000061 -0.000000734 -0.000000061 10 7 -0.000000583 -0.000003632 0.000000592 11 6 0.000000367 0.000002365 -0.000000347 12 6 0.000000356 0.000001977 0.000000449 13 6 0.000000143 0.000000967 -0.000000007 14 6 0.000000267 0.000000656 -0.000000232 15 6 0.000000108 0.000000838 0.000000315 16 6 0.000000201 0.000001046 -0.000000110 17 6 0.000000247 0.000001254 0.000000176 18 6 0.000000292 0.000001157 0.000000800 19 6 0.000000304 0.000001201 0.000001126 20 6 0.000000144 0.000001102 0.000000773 21 6 -0.000000078 0.000000271 -0.000000032 22 6 0.000000012 -0.000000171 -0.000000184 23 6 -0.000000173 -0.000000826 -0.000001122 24 6 -0.000000204 -0.000001009 -0.000000357 25 6 -0.000000295 -0.000001588 -0.000000264 26 6 -0.000000357 -0.000001992 -0.000000600 27 6 -0.000000432 -0.000002432 -0.000000374 28 6 -0.000000459 -0.000002592 0.000000271 29 6 -0.000000436 -0.000002316 0.000000688 30 6 -0.000000322 -0.000001745 0.000000397 31 6 -0.000000536 -0.000003284 0.000000320 32 1 0.000000447 0.000002761 -0.000000683 33 1 0.000000418 0.000001824 0.000000818 34 1 0.000000131 0.000000956 -0.000000587 35 1 0.000000243 0.000001098 0.000000992 36 1 0.000000025 0.000000038 0.000000465 37 1 -0.000000249 -0.000001022 -0.000001365 38 1 -0.000000379 -0.000001907 -0.000001026 39 1 -0.000000506 -0.000002837 -0.000000691 40 1 -0.000000380 -0.000002372 0.000001048 41 1 -0.000000228 -0.000001434 0.000000667 42 1 0.000000173 0.000000827 0.000000497 43 1 0.000000137 0.000000750 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000046 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 67 DE= -3.59D-11 DEPred=-6.02D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00148 0.00148 0.00255 0.00639 Eigenvalues --- 0.00810 0.01048 0.01285 0.01471 0.01652 Eigenvalues --- 0.01714 0.01797 0.01845 0.01980 0.02016 Eigenvalues --- 0.02059 0.02079 0.02106 0.02148 0.02156 Eigenvalues --- 0.02170 0.02190 0.02206 0.02239 0.02287 Eigenvalues --- 0.02368 0.02499 0.02536 0.02583 0.02717 Eigenvalues --- 0.03061 0.03439 0.03656 0.04978 0.05510 Eigenvalues --- 0.05772 0.05922 0.06340 0.06688 0.07306 Eigenvalues --- 0.07882 0.08235 0.08922 0.10034 0.11631 Eigenvalues --- 0.12772 0.13034 0.14091 0.14402 0.15581 Eigenvalues --- 0.15748 0.15959 0.15995 0.16013 0.16089 Eigenvalues --- 0.16314 0.16906 0.17689 0.18511 0.20798 Eigenvalues --- 0.21680 0.21885 0.22120 0.22679 0.22957 Eigenvalues --- 0.23629 0.23842 0.24158 0.24451 0.24675 Eigenvalues --- 0.25055 0.25935 0.27444 0.27582 0.28349 Eigenvalues --- 0.28526 0.29749 0.30626 0.31602 0.32373 Eigenvalues --- 0.32837 0.33269 0.34100 0.34659 0.34957 Eigenvalues --- 0.35008 0.35211 0.35288 0.35381 0.35437 Eigenvalues --- 0.35460 0.35476 0.35666 0.35912 0.36032 Eigenvalues --- 0.36556 0.37290 0.38778 0.39135 0.41935 Eigenvalues --- 0.42452 0.43715 0.44131 0.44937 0.45813 Eigenvalues --- 0.46166 0.46888 0.47789 0.48150 0.48751 Eigenvalues --- 0.50501 0.50999 0.51974 0.52201 0.53549 Eigenvalues --- 0.54350 0.55407 0.56914 0.58730 0.60806 Eigenvalues --- 0.63445 0.67682 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.69333835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12669 0.87331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 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0.00000 0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.150006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649378 5.299953 7.297990 2 9 0 -1.111985 7.918992 3.843901 3 9 0 3.888014 9.620488 3.884602 4 8 0 3.115849 5.624279 4.903875 5 1 0 3.257156 5.387582 3.965593 6 7 0 5.254061 7.458863 0.949414 7 7 0 4.347839 6.054537 2.457127 8 7 0 4.950357 7.089364 3.081320 9 7 0 2.054748 7.542580 8.479398 10 7 0 -0.391101 9.414547 15.446019 11 6 0 4.553223 6.322036 1.180076 12 6 0 5.482184 7.915834 2.169065 13 6 0 4.939614 7.173864 4.533778 14 6 0 3.540225 6.926823 5.063324 15 6 0 2.419413 8.004967 4.927825 16 6 0 1.063702 7.508216 4.596295 17 6 0 0.116916 8.358462 4.155728 18 6 0 0.344846 9.789843 4.256567 19 6 0 1.632317 10.179307 4.202684 20 6 0 2.658056 9.344003 4.365632 21 6 0 3.076228 7.577522 6.296751 22 6 0 2.297390 6.917383 7.365223 23 6 0 1.011293 5.521759 8.873277 24 6 0 1.324769 6.764749 9.351568 25 6 0 0.953788 7.318428 10.667677 26 6 0 0.291733 6.537791 11.624918 27 6 0 -0.057351 7.072004 12.854843 28 6 0 0.257866 8.405329 13.143963 29 6 0 0.922078 9.194938 12.199192 30 6 0 1.265502 8.649982 10.971004 31 6 0 -0.101649 8.964299 14.419107 32 1 0 4.184432 5.675240 0.397250 33 1 0 6.010491 8.819329 2.437001 34 1 0 0.834938 6.457426 4.724305 35 1 0 -0.487054 10.425616 4.554521 36 1 0 3.703380 8.371765 6.689402 37 1 0 0.448397 4.732512 9.349613 38 1 0 0.048569 5.501928 11.415311 39 1 0 -0.569240 6.464404 13.592403 40 1 0 1.163841 10.226387 12.429867 41 1 0 1.779364 9.252113 10.231365 42 1 0 5.326229 8.148717 4.819790 43 1 0 5.585197 6.391843 4.942435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139575 0.000000 3 F 5.943882 5.281736 0.000000 4 O 2.826218 4.925833 4.195813 0.000000 5 H 3.701014 5.050964 4.280425 0.977941 0.000000 6 N 7.613084 7.008303 3.892819 4.855451 4.168353 7 N 5.593304 5.933718 3.868479 2.772994 1.977343 8 N 5.646128 6.166182 2.860144 2.972137 2.558306 9 N 2.566987 5.626519 5.365699 4.194065 5.144341 10 N 9.353278 11.720303 12.329623 11.738893 12.701434 11 C 6.848784 6.460713 4.317031 4.052109 3.211245 12 C 6.916582 6.803539 2.896600 4.281349 3.817109 13 C 4.688076 6.136203 2.741033 2.421632 2.518790 14 C 3.348991 4.910646 2.960773 1.379180 1.911650 15 C 3.678007 3.695004 2.419714 2.480578 2.911771 16 C 3.538164 2.338471 3.597907 2.802700 3.115464 17 C 4.645076 1.341852 3.985900 4.126630 4.327053 18 C 5.577738 2.406809 3.566663 5.044738 5.286409 19 C 5.778348 3.573365 2.345554 4.841571 5.065268 20 C 5.096125 4.063997 1.349307 3.786241 4.021470 21 C 2.868048 4.865615 3.263613 2.399339 3.203572 22 C 1.743708 5.002676 4.685252 2.898314 3.849536 23 C 1.714024 5.962354 7.068379 4.493976 5.398821 24 C 2.543261 6.132246 6.679311 4.928551 5.885528 25 C 3.989094 7.154860 7.740754 6.384830 7.345176 26 C 4.700823 8.026354 9.074621 7.347281 8.293490 27 C 6.077146 9.111900 10.125507 8.682338 9.635456 28 C 6.764249 9.412979 10.019498 9.154307 10.116572 29 C 6.302512 8.693466 8.838002 8.413316 9.367001 30 C 4.986089 7.548668 7.618172 7.027710 7.980334 31 C 8.197794 10.674663 11.283784 10.585257 11.547746 32 H 7.361219 6.705659 5.273943 4.631861 3.698061 33 H 7.418526 7.315712 2.691154 4.967169 4.657718 34 H 2.937161 2.588783 4.475639 2.434940 2.754515 35 H 6.193818 2.679306 4.498694 6.012969 6.304581 36 H 3.745040 5.611561 3.075760 3.328960 4.064923 37 H 2.444075 6.549910 8.098742 5.260716 6.107857 38 H 4.422185 8.032144 9.402950 7.198748 8.112115 39 H 6.774794 9.871357 11.138643 9.475030 10.415197 40 H 7.130333 9.177269 8.989426 9.034948 9.971958 41 H 4.923530 7.137002 6.698022 6.582515 7.508553 42 H 5.270309 6.515806 2.260342 3.356432 3.554516 43 H 4.715033 6.956379 3.797841 2.586179 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613644 6.142410 0.000000 10 N 15.679417 14.228792 13.668336 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811032 15.411914 12 C 1.322275 2.198669 1.340933 7.190754 14.595174 13 C 3.609399 2.432194 1.454953 4.901666 12.349664 14 C 4.488268 2.864504 2.437874 3.775628 11.377366 15 C 4.915406 3.691524 3.263983 3.600063 10.978083 16 C 5.555293 4.180284 4.192454 4.007723 11.111573 17 C 6.122090 5.108231 5.111468 4.807804 11.350950 18 C 6.361692 5.763197 5.466674 5.079986 11.219906 19 C 5.576881 5.237819 4.670609 5.041930 11.449527 20 C 4.686527 4.161531 3.462296 4.531244 11.492489 21 C 5.775036 4.321943 3.753618 2.410102 9.955207 22 C 7.085034 5.388715 5.041789 1.300436 8.874857 23 C 9.194621 7.251439 7.177770 2.308172 7.766688 24 C 9.301469 7.561526 7.250260 1.377886 6.863524 25 C 10.628109 8.973858 8.577753 2.459862 5.388413 26 C 11.808448 10.036629 9.746798 3.743276 4.831439 27 C 13.042239 11.338141 10.981766 4.881282 3.509001 28 C 13.212296 11.681719 11.180698 5.072601 2.595986 29 C 12.179390 10.793785 10.188035 4.224937 3.509209 30 C 10.851711 9.419301 8.846513 2.838546 4.832665 31 C 14.573352 13.090211 12.553229 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564090 16.167355 33 H 2.153131 3.226282 2.128805 7.334068 14.511003 34 H 5.897569 4.200343 4.476094 4.094658 11.189410 35 H 7.399920 6.847013 6.547239 5.493388 10.938748 36 H 6.015435 4.867958 4.027127 2.570919 9.722680 37 H 10.054389 8.028684 8.069318 3.351734 7.732553 38 H 11.851656 9.951792 9.798106 4.099829 5.634581 39 H 13.955104 12.179491 11.888624 5.847272 3.488692 40 H 12.497595 11.269326 10.562856 4.858265 3.489141 41 H 10.071935 8.789785 8.115159 2.463275 5.650657 42 H 3.932037 3.305301 2.070213 4.945980 12.132886 43 H 4.146372 2.796710 2.086458 5.128195 12.457052 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058515 3.622993 1.516489 0.000000 15 C 4.629365 4.123017 2.682801 1.561081 0.000000 16 C 5.025368 5.057724 3.890808 2.586368 1.481426 17 C 5.716848 5.738366 4.980422 3.819995 2.454095 18 C 6.261064 5.853360 5.294534 4.365568 2.817836 19 C 5.704944 4.907177 4.481129 3.867746 2.423449 20 C 4.782438 3.852307 3.153297 2.666037 1.471744 21 C 5.471574 4.789662 2.596771 1.469709 1.577363 22 C 6.610542 6.175749 3.881264 2.616002 2.671823 23 C 8.507118 8.406362 6.082139 4.783873 4.869878 24 C 8.797283 8.378391 6.037018 4.829446 4.722911 25 C 10.196240 9.648299 7.316586 6.184803 5.963664 26 C 11.282799 10.874416 8.502450 7.332023 7.178487 27 C 12.574579 12.065834 9.706707 8.583204 8.357176 28 C 12.881180 12.164764 9.877781 8.846275 8.505145 29 C 11.952393 11.092075 8.887289 7.932191 7.518698 30 C 10.587290 9.787416 7.557506 6.560817 6.186079 31 C 14.280102 13.503407 11.240094 10.244278 9.867143 32 H 1.080355 3.137475 4.463970 4.873777 5.391570 33 H 3.152771 1.080372 2.872422 4.072022 4.445586 34 H 5.138631 5.500281 4.171085 2.766558 2.224154 35 H 7.323294 6.900812 6.326377 5.359049 3.800849 36 H 5.939385 4.879084 2.758615 2.181423 2.210490 37 H 9.279953 9.329138 7.023069 5.722471 5.843464 38 H 11.212695 10.992915 8.606579 7.387133 7.346672 39 H 13.428542 13.008421 10.625887 9.478751 9.294099 40 H 12.381020 11.369731 9.269443 8.414290 7.924128 41 H 9.909867 8.972022 6.838771 5.934328 5.485669 42 H 4.145096 2.665502 1.087020 2.177646 2.912373 43 H 3.901947 3.166187 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735154 4.064131 3.638582 2.650385 22 C 3.088370 4.139086 4.661244 4.591745 3.875062 23 C 4.716072 5.576922 6.322555 6.625169 6.135164 24 C 4.820117 5.567368 6.005870 6.185855 5.769728 25 C 6.075342 6.647368 6.897900 7.102194 6.835441 26 C 7.137170 7.689876 8.054269 8.375402 8.134589 27 C 8.345697 8.795450 9.026559 9.347201 9.197941 28 C 8.632312 8.989462 8.995013 9.218600 9.148831 29 C 7.789040 8.126826 7.985763 8.088113 8.024992 30 C 6.479295 6.917530 6.872449 6.948636 6.786148 31 C 9.998293 10.283567 10.205787 10.433512 10.432282 32 H 5.543531 6.153903 6.823980 6.425047 5.615844 33 H 5.554483 6.156350 6.029283 4.912798 3.903040 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477745 4.391173 4.382851 3.706787 2.727242 37 H 5.538698 6.343015 7.178192 7.586839 7.140624 38 H 7.180159 7.801667 8.349947 8.741174 8.442093 39 H 9.202500 9.649305 9.952483 10.335094 10.190231 40 H 8.292366 8.546728 8.225822 8.240645 8.248828 41 H 5.941999 6.362052 6.168079 6.101336 5.931893 42 H 4.316170 5.255655 5.274911 4.260176 2.958735 43 H 4.670120 5.864179 6.283160 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101132 4.723531 3.020201 2.507347 1.401435 27 C 7.285838 5.975336 4.404331 3.778571 2.422152 28 C 7.450687 6.306146 5.207820 4.267557 2.792428 29 C 6.488082 5.517790 4.955998 3.765228 2.422361 30 C 5.126162 4.131386 3.775032 2.485999 1.400789 31 C 8.831462 7.726742 6.621628 5.705492 4.230374 32 H 6.296896 7.325059 9.051817 9.462796 10.891225 33 H 5.004962 6.456926 8.791564 8.601658 9.775836 34 H 2.958139 3.053649 4.256823 4.663255 6.006590 35 H 4.883030 5.287804 6.704067 6.300501 7.007233 36 H 1.085502 2.132784 4.487670 3.915025 4.949389 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298768 4.843958 2.718303 2.735405 2.162881 39 H 8.231343 6.870264 5.065255 4.654262 3.406316 40 H 6.949016 6.155084 5.899672 4.635165 3.406708 41 H 4.468478 3.732839 4.043498 2.677252 2.147343 42 H 2.751396 4.143583 6.476908 6.201940 7.348837 43 H 3.087869 4.117739 6.093371 6.142537 7.422056 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914596 13.233869 13.614330 12.740371 11.365452 33 H 11.060173 12.182088 12.161542 11.015144 9.765900 34 H 6.922427 8.202411 8.661292 7.960874 6.634300 35 H 8.106307 8.962517 8.855224 7.870275 6.884445 36 H 6.273923 7.337925 7.316697 6.226640 4.934853 37 H 2.908708 4.244483 5.284220 5.315799 4.317770 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616901 9.731614 9.749154 8.657176 7.387706 43 H 8.526291 9.742031 9.984971 9.069870 7.752587 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451770 4.168978 0.000000 34 H 10.057375 5.527597 6.131614 0.000000 35 H 9.979681 7.853137 7.020124 4.186051 0.000000 36 H 8.635837 6.862494 4.858599 3.969163 5.131838 37 H 6.626488 9.746358 9.768479 4.951588 7.501961 38 H 4.586215 11.770007 11.276512 6.804478 8.461681 39 H 2.674239 14.047499 13.163643 8.978581 9.868195 40 H 2.674211 13.214415 11.194963 8.584226 8.048989 41 H 4.599808 10.737233 8.879292 6.247393 6.224172 42 H 11.057754 5.194290 2.568193 4.800133 6.248912 43 H 11.347469 4.809820 3.514365 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627807 2.240306 0.000000 39 H 8.339348 4.694283 2.459222 0.000000 40 H 6.545366 6.338966 4.959201 4.302043 0.000000 41 H 4.125815 4.793303 4.296658 4.958209 2.482235 42 H 2.485727 7.482179 8.852123 10.702905 8.919386 43 H 3.242410 6.968739 8.564131 10.616228 9.503355 41 42 43 41 H 0.000000 42 H 6.563754 0.000000 43 H 7.116058 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421612386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000031 0.000017 -0.000012 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1186 246. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2143 394. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000053 -0.000000840 2 9 0.000000143 0.000001385 -0.000000101 3 9 0.000000143 0.000001207 0.000001044 4 8 0.000000048 0.000000914 -0.000000890 5 1 0.000000139 0.000001197 -0.000000848 6 7 0.000000365 0.000002374 0.000000284 7 7 0.000000239 0.000002008 -0.000000623 8 7 0.000000431 0.000001553 -0.000000146 9 7 -0.000000194 -0.000000695 -0.000000324 10 7 -0.000000607 -0.000003637 0.000000581 11 6 0.000000358 0.000002236 -0.000000541 12 6 0.000000344 0.000002245 0.000000688 13 6 0.000000214 0.000001095 0.000000027 14 6 0.000000160 0.000000595 -0.000000156 15 6 0.000000243 0.000000987 0.000000164 16 6 0.000000123 0.000000978 -0.000000178 17 6 0.000000343 0.000001274 0.000000225 18 6 0.000000235 0.000001170 0.000000704 19 6 0.000000285 0.000001194 0.000001238 20 6 0.000000310 0.000001066 0.000000795 21 6 0.000000209 0.000000347 0.000000241 22 6 -0.000000036 -0.000000197 -0.000000309 23 6 -0.000000211 -0.000000919 -0.000001080 24 6 -0.000000139 -0.000001142 -0.000000337 25 6 -0.000000216 -0.000001627 -0.000000255 26 6 -0.000000436 -0.000001964 -0.000000474 27 6 -0.000000426 -0.000002538 -0.000000484 28 6 -0.000000464 -0.000002505 0.000000276 29 6 -0.000000425 -0.000002341 0.000000713 30 6 -0.000000290 -0.000001666 0.000000420 31 6 -0.000000488 -0.000003289 0.000000274 32 1 0.000000424 0.000002733 -0.000000696 33 1 0.000000485 0.000001779 0.000000768 34 1 0.000000128 0.000000954 -0.000000648 35 1 0.000000251 0.000001106 0.000001022 36 1 -0.000000050 0.000000022 0.000000441 37 1 -0.000000212 -0.000001022 -0.000001393 38 1 -0.000000445 -0.000001894 -0.000000986 39 1 -0.000000541 -0.000002827 -0.000000696 40 1 -0.000000371 -0.000002364 0.000001054 41 1 -0.000000261 -0.000001478 0.000000733 42 1 0.000000217 0.000000871 0.000000510 43 1 0.000000092 0.000000762 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000065 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 68 DE= 3.23D-11 DEPred=-6.15D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00166 0.00233 0.00264 0.00662 Eigenvalues --- 0.00918 0.00993 0.01215 0.01421 0.01511 Eigenvalues --- 0.01687 0.01817 0.01839 0.01952 0.02017 Eigenvalues --- 0.02049 0.02085 0.02107 0.02147 0.02154 Eigenvalues --- 0.02162 0.02190 0.02206 0.02216 0.02288 Eigenvalues --- 0.02381 0.02509 0.02555 0.02594 0.02734 Eigenvalues --- 0.02970 0.03457 0.03580 0.05041 0.05557 Eigenvalues --- 0.05793 0.05895 0.06471 0.06702 0.07286 Eigenvalues --- 0.08042 0.08335 0.08905 0.09780 0.11423 Eigenvalues --- 0.12599 0.13112 0.13373 0.14780 0.15625 Eigenvalues --- 0.15754 0.15937 0.15978 0.15996 0.16048 Eigenvalues --- 0.16326 0.16916 0.17640 0.18228 0.20616 Eigenvalues --- 0.21534 0.21893 0.22271 0.22720 0.23059 Eigenvalues --- 0.23637 0.23852 0.24171 0.24401 0.24653 Eigenvalues --- 0.25207 0.25951 0.27027 0.27580 0.28514 Eigenvalues --- 0.29670 0.30373 0.30872 0.31578 0.32439 Eigenvalues --- 0.32707 0.33060 0.34240 0.34523 0.34978 Eigenvalues --- 0.35012 0.35245 0.35306 0.35401 0.35433 Eigenvalues --- 0.35455 0.35489 0.35665 0.35924 0.36041 Eigenvalues --- 0.36149 0.37534 0.38976 0.39591 0.42380 Eigenvalues --- 0.42575 0.43957 0.44583 0.45791 0.45835 Eigenvalues --- 0.46245 0.46884 0.47765 0.48628 0.49064 Eigenvalues --- 0.50679 0.51148 0.52067 0.52158 0.53455 Eigenvalues --- 0.54329 0.55572 0.56906 0.58783 0.60560 Eigenvalues --- 0.63319 0.67759 1.29362 Eigenvalue 1 is 5.53D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50438 0.50286 0.47458 0.47306 -0.06113 D90 D92 D77 D79 D76 1 0.06022 0.05871 -0.05832 -0.05757 -0.05695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.35310355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.10869 -0.10869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06607 R21 2.95002 0.00000 0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27350 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 0.00000 0.00000 1.97950 A22 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-0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.774873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649401 5.299941 7.297996 2 9 0 -1.111987 7.919007 3.843927 3 9 0 3.888013 9.620487 3.884601 4 8 0 3.115849 5.624280 4.903869 5 1 0 3.257148 5.387586 3.965583 6 7 0 5.254064 7.458857 0.949406 7 7 0 4.347805 6.054556 2.457116 8 7 0 4.950356 7.089364 3.081311 9 7 0 2.054754 7.542571 8.479398 10 7 0 -0.391134 9.414571 15.445996 11 6 0 4.553194 6.322051 1.180065 12 6 0 5.482204 7.915821 2.169057 13 6 0 4.939618 7.173860 4.533770 14 6 0 3.540230 6.926822 5.063320 15 6 0 2.419418 8.004963 4.927829 16 6 0 1.063705 7.508217 4.596298 17 6 0 0.116917 8.358470 4.155751 18 6 0 0.344849 9.789850 4.256607 19 6 0 1.632321 10.179310 4.202721 20 6 0 2.658061 9.344004 4.365647 21 6 0 3.076236 7.577517 6.296752 22 6 0 2.297402 6.917374 7.365225 23 6 0 1.011318 5.521742 8.873283 24 6 0 1.324783 6.764736 9.351572 25 6 0 0.953793 7.318420 10.667676 26 6 0 0.291742 6.537786 11.624923 27 6 0 -0.057352 7.072008 12.854841 28 6 0 0.257848 8.405340 13.143951 29 6 0 0.922054 9.194946 12.199174 30 6 0 1.265489 8.649981 10.970993 31 6 0 -0.101677 8.964317 14.419089 32 1 0 4.184383 5.675266 0.397239 33 1 0 6.010547 8.819297 2.436990 34 1 0 0.834941 6.457424 4.724292 35 1 0 -0.487046 10.425621 4.554578 36 1 0 3.703385 8.371761 6.689403 37 1 0 0.448433 4.732489 9.349622 38 1 0 0.048586 5.501919 11.415331 39 1 0 -0.569237 6.464410 13.592405 40 1 0 1.163802 10.226401 12.429838 41 1 0 1.779345 9.252110 10.231349 42 1 0 5.326238 8.148712 4.819783 43 1 0 5.585199 6.391835 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139588 0.000000 3 F 5.943885 5.281731 0.000000 4 O 2.826218 4.925835 4.195809 0.000000 5 H 3.701014 5.050964 4.280420 0.977941 0.000000 6 N 7.613088 7.008324 3.892828 4.855452 4.168353 7 N 5.593295 5.933696 3.868460 2.772986 1.977335 8 N 5.646129 6.166190 2.860145 2.972138 2.558308 9 N 2.566985 5.626504 5.365700 4.194064 5.144340 10 N 9.353282 11.720254 12.329613 11.738896 12.701435 11 C 6.848780 6.460704 4.317020 4.052105 3.211241 12 C 6.916590 6.803569 2.896623 4.281354 3.817113 13 C 4.688075 6.136208 2.741035 2.421633 2.518792 14 C 3.348993 4.910649 2.960770 1.379181 1.911651 15 C 3.678010 3.695004 2.419714 2.480573 2.911764 16 C 3.538177 2.338471 3.597904 2.802697 3.115456 17 C 4.645085 1.341852 3.985896 4.126629 4.327050 18 C 5.577740 2.406809 3.566662 5.044735 5.286407 19 C 5.778344 3.573364 2.345555 4.841566 5.065266 20 C 5.096127 4.063997 1.349307 3.786238 4.021467 21 C 2.868048 4.865613 3.263615 2.399339 3.203572 22 C 1.743707 5.002674 4.685254 2.898313 3.849535 23 C 1.714023 5.962359 7.068382 4.493974 5.398820 24 C 2.543261 6.132238 6.679314 4.928551 5.885529 25 C 3.989095 7.154838 7.740754 6.384831 7.345176 26 C 4.700830 8.026340 9.074624 7.347288 8.293496 27 C 6.077151 9.111874 10.125506 8.682343 9.635460 28 C 6.764253 9.412939 10.019493 9.154311 10.116574 29 C 6.302511 8.693417 8.837993 8.413315 9.366999 30 C 4.986087 7.548628 7.618167 7.027709 7.980331 31 C 8.197798 10.674617 11.283777 10.585260 11.547748 32 H 7.361212 6.705637 5.273926 4.631855 3.698054 33 H 7.418547 7.315769 2.691214 4.967182 4.657729 34 H 2.937186 2.588783 4.475633 2.434937 2.754501 35 H 6.193815 2.679308 4.498694 6.012964 6.304578 36 H 3.745039 5.611553 3.075763 3.328961 4.064926 37 H 2.444073 6.549923 8.098746 5.260714 6.107856 38 H 4.422200 8.032148 9.402962 7.198764 8.112132 39 H 6.774801 9.871335 11.138643 9.475038 10.415204 40 H 7.130331 9.177208 8.989412 9.034944 9.971952 41 H 4.923524 7.136955 6.698014 6.582510 7.508546 42 H 5.270309 6.515812 2.260349 3.356433 3.554518 43 H 4.715024 6.956382 3.797845 2.586178 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250901 0.000000 8 N 2.184899 1.350376 0.000000 9 N 8.181893 6.613634 6.142414 0.000000 10 N 15.679420 14.228782 13.668341 7.617102 0.000000 11 C 1.355269 1.320832 2.088360 7.811026 15.411906 12 C 1.322275 2.198668 1.340933 7.190767 14.595186 13 C 3.609399 2.432195 1.454953 4.901670 12.349672 14 C 4.488271 2.864493 2.437875 3.775629 11.377367 15 C 4.915415 3.691502 3.263985 3.600060 10.978071 16 C 5.555301 4.180256 4.192455 4.007721 11.111557 17 C 6.122110 5.108208 5.111476 4.807788 11.350908 18 C 6.361721 5.763179 5.466684 5.079960 11.219845 19 C 5.576912 5.237803 4.670619 5.041905 11.449473 20 C 4.686546 4.161513 3.462302 4.531235 11.492463 21 C 5.775044 4.321933 3.753622 2.410102 9.955204 22 C 7.085039 5.388704 5.041791 1.300435 8.874857 23 C 9.194625 7.251429 7.177770 2.308171 7.766695 24 C 9.301476 7.561517 7.250264 1.377887 6.863527 25 C 10.628115 8.973849 8.577757 2.459862 5.388415 26 C 11.808458 10.036625 9.746806 3.743278 4.831440 27 C 13.042246 11.338135 10.981773 4.881283 3.509002 28 C 13.212302 11.681711 11.180704 5.072602 2.595985 29 C 12.179393 10.793772 10.188038 4.224936 3.509209 30 C 10.851715 9.419288 8.846516 2.838545 4.832665 31 C 14.573357 13.090202 12.553234 6.476996 1.158039 32 H 2.151814 2.100872 3.128999 8.564079 16.167339 33 H 2.153129 3.226283 2.128807 7.334100 14.511034 34 H 5.897566 4.200310 4.476089 4.094669 11.189411 35 H 7.399952 6.846995 6.547249 5.493354 10.938666 36 H 6.015444 4.867953 4.027134 2.570918 9.722678 37 H 10.054392 8.028673 8.069317 3.351733 7.732564 38 H 11.851675 9.951799 9.798123 4.099838 5.634578 39 H 13.955114 12.179489 11.888632 5.847273 3.488692 40 H 12.497594 11.269309 10.562856 4.858262 3.489141 41 H 10.071936 8.789768 8.115159 2.463271 5.650657 42 H 3.932039 3.305301 2.070215 4.945987 12.132895 43 H 4.146371 2.796723 2.086460 5.128198 12.457066 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481700 2.537079 0.000000 14 C 4.058511 3.623001 1.516489 0.000000 15 C 4.629355 4.123036 2.682801 1.561078 0.000000 16 C 5.025352 5.057744 3.890810 2.586369 1.481427 17 C 5.716840 5.738396 4.980426 3.819996 2.454095 18 C 6.261062 5.853397 5.294537 4.365566 2.817835 19 C 5.704945 4.907216 4.481131 3.867741 2.423446 20 C 4.782432 3.852337 3.153299 2.666034 1.471744 21 C 5.471571 4.789676 2.596774 1.469711 1.577362 22 C 6.610537 6.175760 3.881266 2.616004 2.671822 23 C 8.507113 8.406371 6.082138 4.783875 4.869880 24 C 8.797279 8.378405 6.037022 4.829450 4.722911 25 C 10.196235 9.648312 7.316591 6.184805 5.963660 26 C 11.282800 10.874432 8.502458 7.332030 7.178487 27 C 12.574576 12.065848 9.706715 8.583209 8.357172 28 C 12.881174 12.164778 9.877790 8.846279 8.505136 29 C 11.952383 11.092086 8.887296 7.932191 7.518685 30 C 10.587281 9.787428 7.557513 6.560817 6.186067 31 C 14.280096 13.503420 11.240103 10.244280 9.867132 32 H 1.080356 3.137477 4.463973 4.873770 5.391552 33 H 3.152773 1.080372 2.872427 4.072043 4.445630 34 H 5.138606 5.500291 4.171085 2.766561 2.224156 35 H 7.323294 6.900851 6.326378 5.359045 3.800847 36 H 5.939385 4.879099 2.758622 2.181425 2.210488 37 H 9.279947 9.329146 7.023067 5.722472 5.843468 38 H 11.212705 10.992939 8.606594 7.387149 7.346683 39 H 13.428542 13.008436 10.625897 9.478757 9.294097 40 H 12.381006 11.369740 9.269449 8.414286 7.924108 41 H 9.909854 8.972033 6.838776 5.934324 5.485653 42 H 4.145098 2.665504 1.087021 2.177647 2.912377 43 H 3.901955 3.166182 1.093315 2.117245 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759161 2.369412 1.346167 0.000000 20 C 2.442393 2.733632 2.358308 1.332825 0.000000 21 C 2.635646 3.735150 4.064121 3.638569 2.650380 22 C 3.088375 4.139081 4.661232 4.591731 3.875058 23 C 4.716081 5.576925 6.322548 6.625159 6.135163 24 C 4.820120 5.567359 6.005851 6.185836 5.769723 25 C 6.075338 6.647348 6.897868 7.102164 6.835429 26 C 7.137173 7.689863 8.054242 8.375377 8.134582 27 C 8.345693 8.795427 9.026520 9.347166 9.197927 28 C 8.632300 8.989427 8.994961 9.218554 9.148811 29 C 7.789021 8.126783 7.985703 8.088060 8.024967 30 C 6.479280 6.917494 6.872398 6.948591 6.786127 31 C 9.998278 10.283528 10.205730 10.433462 10.432258 32 H 5.543503 6.153882 6.823968 6.425039 5.615831 33 H 5.554528 6.156409 6.029353 4.912871 3.903101 34 H 1.082996 2.110160 3.400585 3.841912 3.432890 35 H 3.304212 2.190194 1.088596 2.162450 3.331259 36 H 3.477744 4.391164 4.382834 3.706768 2.727233 37 H 5.538710 6.343023 7.178191 7.586833 7.140625 38 H 7.180175 7.801670 8.349937 8.741164 8.442098 39 H 9.202499 9.649286 9.952448 10.335062 10.190220 40 H 8.292339 8.546675 8.225750 8.240581 8.248794 41 H 5.941978 6.362008 6.168020 6.101284 5.931867 42 H 4.316175 5.255660 5.274915 4.260178 2.958738 43 H 4.670120 5.864181 6.283161 5.524253 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101135 4.723536 3.020209 2.507350 1.401436 27 C 7.285839 5.975339 4.404338 3.778573 2.422153 28 C 7.450687 6.306148 5.207827 4.267560 2.792431 29 C 6.488079 5.517788 4.956001 3.765229 2.422363 30 C 5.126159 4.131384 3.775032 2.485998 1.400789 31 C 8.831461 7.726743 6.621635 5.705495 4.230377 32 H 6.296888 7.325049 9.051808 9.462787 10.891214 33 H 5.004993 6.456954 8.791588 8.601688 9.775868 34 H 2.958149 3.053665 4.256846 4.663272 6.006601 35 H 4.883017 5.287786 6.704054 6.300473 7.007188 36 H 1.085502 2.132783 4.487668 3.915025 4.949388 37 H 4.931485 3.482849 1.080120 2.213147 2.946132 38 H 6.298779 4.843970 2.718318 2.735414 2.162883 39 H 8.231345 6.870267 5.065264 4.654264 3.406317 40 H 6.949009 6.155080 5.899674 4.635165 3.406709 41 H 4.468471 3.732833 4.043495 2.677249 2.147341 42 H 2.751401 4.143587 6.476909 6.201946 7.348844 43 H 3.087869 4.117737 6.093364 6.142538 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790619 2.428168 1.399017 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914591 13.233860 13.614317 12.740354 11.365436 33 H 11.060205 12.182120 12.161575 11.015177 9.765933 34 H 6.922444 8.202423 8.661298 7.960872 6.634301 35 H 8.106266 8.962462 8.855153 7.870196 6.884378 36 H 6.273925 7.337924 7.316696 6.226637 4.934851 37 H 2.908719 4.244494 5.284230 5.315805 4.317773 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408939 3.874886 40 H 3.874823 3.409111 2.155684 1.084226 2.150272 41 H 3.394490 3.874147 3.393409 2.147220 1.083366 42 H 8.616911 9.731623 9.749164 8.657185 7.387715 43 H 8.526299 9.742040 9.984983 9.069882 7.752596 31 32 33 34 35 31 C 0.000000 32 H 15.026657 0.000000 33 H 13.451803 4.168979 0.000000 34 H 10.057378 5.527559 6.131646 0.000000 35 H 9.979604 7.853126 7.020197 4.186053 0.000000 36 H 8.635836 6.862490 4.858632 3.969171 5.131815 37 H 6.626499 9.746348 9.768499 4.951612 7.501954 38 H 4.586212 11.770013 11.276550 6.804509 8.461659 39 H 2.674239 14.047493 13.163675 8.978597 9.868144 40 H 2.674212 13.214392 11.194994 8.584217 8.048895 41 H 4.599808 10.737212 8.879326 6.247387 6.224097 42 H 11.057763 5.194292 2.568203 4.800137 6.248913 43 H 11.347483 4.809831 3.514356 4.755716 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627816 2.240324 0.000000 39 H 8.339348 4.694296 2.459217 0.000000 40 H 6.545361 6.338970 4.959200 4.302041 0.000000 41 H 4.125812 4.793301 4.296659 4.958206 2.482235 42 H 2.485735 7.482178 8.852139 10.702915 8.919394 43 H 3.242416 6.968728 8.564143 10.616238 9.503367 41 42 43 41 H 0.000000 42 H 6.563762 0.000000 43 H 7.116067 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424054164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1218 347. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1218 347. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000000544 -0.000001665 2 9 0.000000082 0.000001384 -0.000000261 3 9 -0.000000061 0.000001435 0.000001084 4 8 0.000000639 0.000000523 -0.000001037 5 1 0.000000025 0.000001551 -0.000000328 6 7 0.000000573 0.000002974 -0.000000360 7 7 0.000000526 0.000001590 0.000000041 8 7 -0.000000185 0.000001427 -0.000000134 9 7 -0.000000037 -0.000000146 0.000001031 10 7 -0.000000754 -0.000003530 0.000001048 11 6 0.000000676 0.000002852 -0.000000059 12 6 0.000000482 0.000001380 -0.000000115 13 6 0.000000250 0.000000933 0.000000368 14 6 -0.000000538 0.000000249 0.000000255 15 6 0.000000232 0.000001832 -0.000000120 16 6 0.000000165 0.000001060 0.000000086 17 6 0.000000458 0.000000997 0.000000342 18 6 -0.000000131 0.000001385 0.000000991 19 6 0.000000525 0.000001778 0.000000618 20 6 0.000000651 0.000000143 0.000000794 21 6 0.000000287 -0.000000014 -0.000000517 22 6 -0.000000393 -0.000000578 -0.000000791 23 6 -0.000000506 -0.000000794 -0.000000138 24 6 -0.000000201 -0.000000858 -0.000000984 25 6 -0.000000573 -0.000001544 0.000000161 26 6 -0.000000480 -0.000002516 -0.000000852 27 6 -0.000000701 -0.000002461 0.000000286 28 6 -0.000000453 -0.000003302 -0.000000069 29 6 -0.000000074 -0.000001675 0.000000280 30 6 -0.000000145 -0.000001718 0.000000351 31 6 -0.000000419 -0.000003145 0.000000070 32 1 0.000000508 0.000002906 -0.000000491 33 1 0.000000011 0.000001906 0.000001099 34 1 0.000000227 0.000001212 -0.000000466 35 1 0.000000139 0.000001015 0.000000968 36 1 0.000000239 0.000000030 0.000000480 37 1 -0.000000468 -0.000000974 -0.000001304 38 1 -0.000000191 -0.000001872 -0.000001457 39 1 -0.000000502 -0.000002861 -0.000000829 40 1 -0.000000282 -0.000002459 0.000001027 41 1 -0.000000108 -0.000001215 0.000000672 42 1 0.000000048 0.000000645 0.000000393 43 1 0.000000110 0.000001001 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000926 RMS 0.000000258 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 40 41 42 43 44 45 46 47 48 49 50 51 52 69 DE= 6.55D-11 DEPred=-1.77D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00166 0.00184 0.00318 0.00686 Eigenvalues --- 0.00879 0.01166 0.01425 0.01450 0.01670 Eigenvalues --- 0.01763 0.01837 0.01914 0.01984 0.02015 Eigenvalues --- 0.02058 0.02088 0.02106 0.02147 0.02155 Eigenvalues --- 0.02175 0.02190 0.02206 0.02250 0.02347 Eigenvalues --- 0.02394 0.02514 0.02554 0.02585 0.02737 Eigenvalues --- 0.03049 0.03509 0.03823 0.05025 0.05613 Eigenvalues --- 0.05868 0.05871 0.06600 0.06701 0.07328 Eigenvalues --- 0.08039 0.08201 0.09004 0.09914 0.11757 Eigenvalues --- 0.12889 0.13087 0.13932 0.14602 0.15680 Eigenvalues --- 0.15708 0.15970 0.15987 0.16005 0.16048 Eigenvalues --- 0.16297 0.16932 0.17693 0.18414 0.20741 Eigenvalues --- 0.21882 0.21931 0.22521 0.22782 0.23091 Eigenvalues --- 0.23706 0.23810 0.24191 0.24407 0.24670 Eigenvalues --- 0.25245 0.25842 0.27259 0.27575 0.28340 Eigenvalues --- 0.29755 0.30121 0.31191 0.31669 0.32380 Eigenvalues --- 0.32772 0.33054 0.34170 0.34559 0.34981 Eigenvalues --- 0.35006 0.35212 0.35316 0.35405 0.35438 Eigenvalues --- 0.35465 0.35494 0.35694 0.35932 0.36040 Eigenvalues --- 0.36349 0.37549 0.38219 0.39664 0.42401 Eigenvalues --- 0.42615 0.43451 0.44348 0.45825 0.46030 Eigenvalues --- 0.46759 0.47353 0.47645 0.48427 0.49244 Eigenvalues --- 0.50642 0.51212 0.52013 0.52141 0.53568 Eigenvalues --- 0.54424 0.55273 0.56928 0.58840 0.60562 Eigenvalues --- 0.63316 0.67975 1.29676 Eigenvalue 1 is 7.33D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50030 0.49068 0.48861 0.47898 0.07176 D92 D4 D84 D90 D99 1 0.06672 -0.06107 0.06053 0.05715 -0.05093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.11338776D-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= 1.00000000D-04 Quartic linear search produced a step of -0.84407. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 0.00000 3.23903 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 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0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 -0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00206 -0.00000 0.00000 -0.00000 0.00000 2.00206 A24 2.11732 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.272306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649415 5.299940 7.298003 2 9 0 -1.111988 7.918967 3.843913 3 9 0 3.888001 9.620493 3.884604 4 8 0 3.115861 5.624281 4.903877 5 1 0 3.257165 5.387583 3.965594 6 7 0 5.254047 7.458872 0.949407 7 7 0 4.347832 6.054548 2.457124 8 7 0 4.950355 7.089374 3.081314 9 7 0 2.054751 7.542579 8.479398 10 7 0 -0.391118 9.414561 15.446007 11 6 0 4.553209 6.322046 1.180072 12 6 0 5.482177 7.915844 2.169057 13 6 0 4.939617 7.173874 4.533772 14 6 0 3.540231 6.926826 5.063324 15 6 0 2.419412 8.004963 4.927829 16 6 0 1.063704 7.508204 4.596302 17 6 0 0.116912 8.358444 4.155737 18 6 0 0.344833 9.789826 4.256574 19 6 0 1.632302 10.179299 4.202691 20 6 0 2.658046 9.344001 4.365636 21 6 0 3.076235 7.577523 6.296752 22 6 0 2.297403 6.917379 7.365227 23 6 0 1.011327 5.521744 8.873288 24 6 0 1.324782 6.764743 9.351573 25 6 0 0.953792 7.318426 10.667677 26 6 0 0.291679 6.537810 11.624896 27 6 0 -0.057409 7.072027 12.854818 28 6 0 0.257859 8.405337 13.143957 29 6 0 0.922125 9.194926 12.199208 30 6 0 1.265554 8.649965 10.971023 31 6 0 -0.101662 8.964311 14.419097 32 1 0 4.184414 5.675249 0.397248 33 1 0 6.010489 8.819338 2.436989 34 1 0 0.834946 6.457412 4.724312 35 1 0 -0.487071 10.425595 4.554528 36 1 0 3.703381 8.371770 6.689401 37 1 0 0.448449 4.732488 9.349630 38 1 0 0.048468 5.501961 11.415275 39 1 0 -0.569343 6.464444 13.592360 40 1 0 1.163925 10.226362 12.429896 41 1 0 1.779457 9.252080 10.231400 42 1 0 5.326229 8.148729 4.819783 43 1 0 5.585206 6.391856 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139590 0.000000 3 F 5.943883 5.281736 0.000000 4 O 2.826217 4.925831 4.195812 0.000000 5 H 3.701013 5.050961 4.280425 0.977941 0.000000 6 N 7.613083 7.008298 3.892822 4.855450 4.168352 7 N 5.593300 5.933707 3.868477 2.772992 1.977341 8 N 5.646126 6.166180 2.860145 2.972137 2.558307 9 N 2.566986 5.626510 5.365694 4.194065 5.144341 10 N 9.353280 11.720283 12.329611 11.738894 12.701434 11 C 6.848781 6.460702 4.317030 4.052107 3.211243 12 C 6.916582 6.803540 2.896606 4.281349 3.817109 13 C 4.688073 6.136203 2.741033 2.421633 2.518791 14 C 3.348990 4.910646 2.960772 1.379180 1.911650 15 C 3.678012 3.695004 2.419713 2.480577 2.911770 16 C 3.538174 2.338472 3.597907 2.802698 3.115461 17 C 4.645089 1.341852 3.985900 4.126628 4.327050 18 C 5.577750 2.406809 3.566662 5.044737 5.286406 19 C 5.778355 3.573366 2.345554 4.841570 5.065267 20 C 5.096129 4.063997 1.349307 3.786240 4.021469 21 C 2.868048 4.865615 3.263610 2.399339 3.203572 22 C 1.743707 5.002677 4.685250 2.898313 3.849535 23 C 1.714023 5.962362 7.068378 4.493974 5.398820 24 C 2.543261 6.132242 6.679308 4.928551 5.885528 25 C 3.989095 7.154848 7.740748 6.384831 7.345176 26 C 4.700826 8.026305 9.074612 7.347288 8.293494 27 C 6.077148 9.111852 10.125497 8.682343 9.635459 28 C 6.764251 9.412962 10.019489 9.154309 10.116572 29 C 6.302513 8.693482 8.837996 8.413313 9.366999 30 C 4.986089 7.548692 7.618169 7.027707 7.980331 31 C 8.197796 10.674644 11.283773 10.585258 11.547746 32 H 7.361216 6.705642 5.273941 4.631858 3.698058 33 H 7.418530 7.315721 2.691170 4.967172 4.657720 34 H 2.937173 2.588783 4.475638 2.434938 2.754511 35 H 6.193833 2.679305 4.498694 6.012968 6.304578 36 H 3.745039 5.611560 3.075757 3.328960 4.064924 37 H 2.444073 6.549926 8.098743 5.260713 6.107855 38 H 4.422191 8.032067 9.402943 7.198762 8.112125 39 H 6.774797 9.871287 11.138630 9.475037 10.415201 40 H 7.130333 9.177306 8.989421 9.034942 9.971953 41 H 4.923529 7.137060 6.698023 6.582508 7.508548 42 H 5.270307 6.515807 2.260343 3.356432 3.554517 43 H 4.715025 6.956378 3.797841 2.586179 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613641 6.142412 0.000000 10 N 15.679414 14.228789 13.668337 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411909 12 C 1.322275 2.198669 1.340933 7.190757 14.595176 13 C 3.609399 2.432194 1.454953 4.901670 12.349668 14 C 4.488268 2.864501 2.437874 3.775628 11.377365 15 C 4.915405 3.691518 3.263983 3.600059 10.978075 16 C 5.555290 4.180275 4.192452 4.007717 11.111562 17 C 6.122086 5.108220 5.111466 4.807796 11.350933 18 C 6.361689 5.763188 5.466673 5.079978 11.219887 19 C 5.576882 5.237813 4.670609 5.041922 11.449507 20 C 4.686529 4.161526 3.462297 4.531238 11.492476 21 C 5.775036 4.321940 3.753619 2.410102 9.955205 22 C 7.085033 5.388711 5.041789 1.300436 8.874857 23 C 9.194620 7.251435 7.177769 2.308172 7.766692 24 C 9.301469 7.561523 7.250262 1.377887 6.863526 25 C 10.628109 8.973856 8.577755 2.459862 5.388414 26 C 11.808451 10.036631 9.746808 3.743279 4.831439 27 C 13.042240 11.338142 10.981774 4.881284 3.509001 28 C 13.212295 11.681716 11.180700 5.072601 2.595985 29 C 12.179386 10.793778 10.188030 4.224935 3.509210 30 C 10.851708 9.419294 8.846508 2.838543 4.832665 31 C 14.573350 13.090207 12.553230 6.476995 1.158039 32 H 2.151814 2.100871 3.128998 8.564084 16.167346 33 H 2.153130 3.226282 2.128806 7.334077 14.511010 34 H 5.897565 4.200334 4.476092 4.094653 11.189402 35 H 7.399917 6.847003 6.547238 5.493382 10.938726 36 H 6.015436 4.867957 4.027129 2.570921 9.722679 37 H 10.054387 8.028678 8.069315 3.351734 7.732561 38 H 11.851664 9.951802 9.798126 4.099837 5.634579 39 H 13.955107 12.179495 11.888636 5.847274 3.488691 40 H 12.497589 11.269316 10.562846 4.858260 3.489141 41 H 10.071930 8.789774 8.115147 2.463268 5.650657 42 H 3.932038 3.305301 2.070214 4.945985 12.132890 43 H 4.146373 2.796713 2.086459 5.128200 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058513 3.622995 1.516489 0.000000 15 C 4.629361 4.123020 2.682801 1.561081 0.000000 16 C 5.025360 5.057725 3.890808 2.586368 1.481426 17 C 5.716838 5.738367 4.980422 3.819995 2.454095 18 C 6.261055 5.853362 5.294534 4.365568 2.817836 19 C 5.704939 4.907182 4.481130 3.867747 2.423449 20 C 4.782434 3.852312 3.153298 2.666037 1.471743 21 C 5.471572 4.789665 2.596772 1.469709 1.577363 22 C 6.610539 6.175751 3.881265 2.616002 2.671822 23 C 8.507114 8.406363 6.082138 4.783873 4.869880 24 C 8.797281 8.378395 6.037021 4.829447 4.722909 25 C 10.196236 9.648302 7.316590 6.184804 5.963660 26 C 11.282799 10.874426 8.502467 7.332029 7.178474 27 C 12.574576 12.065841 9.706722 8.583209 8.357163 28 C 12.881176 12.164766 9.877786 8.846276 8.505138 29 C 11.952388 11.092072 8.887283 7.932187 7.518699 30 C 10.587285 9.787413 7.557499 6.560813 6.186082 31 C 14.280098 13.503408 11.240099 10.244278 9.867135 32 H 1.080356 3.137476 4.463971 4.873774 5.391563 33 H 3.152772 1.080372 2.872423 4.072027 4.445596 34 H 5.138623 5.500282 4.171085 2.766559 2.224155 35 H 7.323284 6.900814 6.326378 5.359050 3.800849 36 H 5.939384 4.879087 2.758617 2.181423 2.210489 37 H 9.279948 9.329137 7.023065 5.722470 5.843468 38 H 11.212699 10.992933 8.606609 7.387147 7.346656 39 H 13.428541 13.008432 10.625909 9.478758 9.294082 40 H 12.381013 11.369723 9.269429 8.414283 7.924133 41 H 9.909861 8.972014 6.838751 5.934319 5.485683 42 H 4.145097 2.665503 1.087020 2.177647 2.912375 43 H 3.901950 3.166187 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735154 4.064132 3.638581 2.650384 22 C 3.088371 4.139086 4.661245 4.591744 3.875061 23 C 4.716077 5.576929 6.322561 6.625172 6.135165 24 C 4.820114 5.567364 6.005867 6.185850 5.769725 25 C 6.075335 6.647358 6.897890 7.102184 6.835434 26 C 7.137144 7.689837 8.054228 8.375371 8.134571 27 C 8.345672 8.795412 9.026517 9.347169 9.197922 28 C 8.632303 8.989447 8.994996 9.218583 9.148820 29 C 7.789047 8.126838 7.985775 8.088116 8.024992 30 C 6.479308 6.917549 6.872469 6.948646 6.786152 31 C 9.998282 10.283551 10.205768 10.433493 10.432269 32 H 5.543519 6.153888 6.823967 6.425039 5.615838 33 H 5.554492 6.156360 6.029295 4.912812 3.903053 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331259 36 H 3.477744 4.391172 4.382850 3.706785 2.727240 37 H 5.538707 6.343028 7.178205 7.586847 7.140628 38 H 7.180120 7.801607 8.349887 8.741132 8.442072 39 H 9.202464 9.649250 9.952425 10.335050 10.190207 40 H 8.292384 8.546757 8.225853 8.240661 8.248833 41 H 5.942032 6.362101 6.168133 6.101371 5.931910 42 H 4.316171 5.255656 5.274914 4.260178 2.958737 43 H 4.670119 5.864178 6.283160 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101136 4.723535 3.020203 2.507349 1.401436 27 C 7.285841 5.975338 4.404333 3.778572 2.422153 28 C 7.450687 6.306147 5.207824 4.267558 2.792429 29 C 6.488078 5.517788 4.956002 3.765229 2.422362 30 C 5.126159 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726742 6.621632 5.705493 4.230375 32 H 6.296893 7.325054 9.051812 9.462791 10.891219 33 H 5.004970 6.456933 8.791570 8.601667 9.775845 34 H 2.958140 3.053650 4.256829 4.663253 6.006585 35 H 4.883033 5.287807 6.704076 6.300499 7.007223 36 H 1.085502 2.132784 4.487669 3.915026 4.949390 37 H 4.931485 3.482849 1.080120 2.213148 2.946132 38 H 6.298778 4.843966 2.718306 2.735409 2.162882 39 H 8.231347 6.870267 5.065258 4.654263 3.406316 40 H 6.949009 6.155081 5.899676 4.635166 3.406709 41 H 4.468470 3.732834 4.043501 2.677251 2.147342 42 H 2.751398 4.143584 6.476908 6.201944 7.348842 43 H 3.087869 4.117739 6.093367 6.142541 7.422062 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914590 13.233862 13.614323 12.740365 11.365447 33 H 11.060189 12.182103 12.161551 11.015146 9.765902 34 H 6.922403 8.202389 8.661286 7.960883 6.634313 35 H 8.106259 8.962468 8.855205 7.870293 6.884473 36 H 6.273933 7.337932 7.316697 6.226632 4.934844 37 H 2.908711 4.244488 5.284227 5.315808 4.317777 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616920 9.731630 9.749159 8.657169 7.387698 43 H 8.526318 9.742056 9.984979 9.069861 7.752574 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451778 4.168979 0.000000 34 H 10.057368 5.527585 6.131621 0.000000 35 H 9.979660 7.853122 7.020137 4.186052 0.000000 36 H 8.635836 6.862492 4.858608 3.969164 5.131839 37 H 6.626496 9.746352 9.768482 4.951597 7.501978 38 H 4.586213 11.770004 11.276538 6.804442 8.461609 39 H 2.674239 14.047491 13.163662 8.978549 9.868125 40 H 2.674212 13.214408 11.194958 8.584244 8.049031 41 H 4.599807 10.737229 8.879287 6.247423 6.224240 42 H 11.057758 5.194291 2.568197 4.800134 6.248915 43 H 11.347478 4.809823 3.514364 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627827 2.240304 0.000000 39 H 8.339359 4.694286 2.459220 0.000000 40 H 6.545352 6.338975 4.959200 4.302042 0.000000 41 H 4.125796 4.793309 4.296659 4.958208 2.482235 42 H 2.485730 7.482176 8.852155 10.702929 8.919370 43 H 3.242412 6.968730 8.564177 10.616264 9.503333 41 42 43 41 H 0.000000 42 H 6.563732 0.000000 43 H 7.116026 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423102820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.004171 0.001834 -0.000713 Rot= 1.000000 -0.000035 -0.000038 0.000110 Ang= -0.01 deg. B after Tr= 0.000043 -0.000032 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2945 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3311 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000000255 -0.000001171 2 9 0.000000209 0.000001397 -0.000000144 3 9 0.000000252 0.000001267 0.000000997 4 8 0.000000226 0.000000807 -0.000000793 5 1 0.000000153 0.000001295 -0.000000825 6 7 0.000000493 0.000002619 0.000000118 7 7 0.000000273 0.000001805 -0.000000398 8 7 0.000000206 0.000001548 -0.000000058 9 7 -0.000000197 -0.000000573 0.000000236 10 7 -0.000000638 -0.000003581 0.000000703 11 6 0.000000430 0.000002526 -0.000000275 12 6 0.000000450 0.000001857 0.000000296 13 6 0.000000162 0.000000928 0.000000124 14 6 -0.000000029 0.000000745 -0.000000155 15 6 0.000000199 0.000000924 0.000000130 16 6 0.000000111 0.000001027 -0.000000092 17 6 0.000000305 0.000001186 0.000000234 18 6 0.000000238 0.000001272 0.000000839 19 6 0.000000269 0.000001194 0.000001024 20 6 0.000000315 0.000001058 0.000000775 21 6 0.000000054 0.000000203 0.000000041 22 6 -0.000000128 -0.000000347 -0.000000389 23 6 -0.000000211 -0.000000718 -0.000000791 24 6 -0.000000215 -0.000001007 -0.000000510 25 6 -0.000000315 -0.000001567 -0.000000181 26 6 -0.000000355 -0.000002072 -0.000000669 27 6 -0.000000478 -0.000002393 -0.000000227 28 6 -0.000000462 -0.000002734 0.000000190 29 6 -0.000000386 -0.000002214 0.000000611 30 6 -0.000000300 -0.000001813 0.000000370 31 6 -0.000000493 -0.000003287 0.000000248 32 1 0.000000464 0.000002805 -0.000000660 33 1 0.000000307 0.000001844 0.000000857 34 1 0.000000166 0.000001015 -0.000000592 35 1 0.000000234 0.000001087 0.000001046 36 1 0.000000097 0.000000088 0.000000459 37 1 -0.000000295 -0.000001012 -0.000001349 38 1 -0.000000365 -0.000001922 -0.000001166 39 1 -0.000000545 -0.000002835 -0.000000733 40 1 -0.000000335 -0.000002401 0.000001053 41 1 -0.000000172 -0.000001381 0.000000672 42 1 0.000000140 0.000000825 0.000000459 43 1 0.000000147 0.000000793 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000047 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 70 DE= -2.91D-11 DEPred=-8.27D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00150 0.00251 0.00255 0.00729 Eigenvalues --- 0.00947 0.01194 0.01342 0.01462 0.01612 Eigenvalues --- 0.01684 0.01825 0.01850 0.01965 0.02020 Eigenvalues --- 0.02053 0.02087 0.02118 0.02146 0.02150 Eigenvalues --- 0.02170 0.02189 0.02206 0.02228 0.02301 Eigenvalues --- 0.02392 0.02506 0.02550 0.02592 0.02815 Eigenvalues --- 0.03104 0.03515 0.03696 0.05075 0.05612 Eigenvalues --- 0.05868 0.05888 0.06682 0.06735 0.07297 Eigenvalues --- 0.08063 0.08346 0.08834 0.10018 0.11545 Eigenvalues --- 0.12386 0.12931 0.13393 0.14522 0.15626 Eigenvalues --- 0.15724 0.15962 0.15980 0.16000 0.16034 Eigenvalues --- 0.16279 0.16893 0.17676 0.18276 0.20656 Eigenvalues --- 0.21423 0.21908 0.22613 0.22745 0.23002 Eigenvalues --- 0.23622 0.23829 0.24144 0.24376 0.24708 Eigenvalues --- 0.25064 0.25923 0.27047 0.27513 0.28431 Eigenvalues --- 0.29886 0.30038 0.31019 0.31624 0.32523 Eigenvalues --- 0.32560 0.32938 0.34200 0.34469 0.34961 Eigenvalues --- 0.35017 0.35252 0.35308 0.35377 0.35432 Eigenvalues --- 0.35457 0.35485 0.35672 0.35934 0.36040 Eigenvalues --- 0.36138 0.37517 0.38942 0.39466 0.42376 Eigenvalues --- 0.42669 0.43846 0.44341 0.45829 0.46005 Eigenvalues --- 0.46573 0.47162 0.47882 0.48478 0.49186 Eigenvalues --- 0.50981 0.51288 0.52095 0.52343 0.53450 Eigenvalues --- 0.54388 0.55477 0.56911 0.58957 0.59861 Eigenvalues --- 0.63317 0.68063 1.29534 Eigenvalue 1 is 4.23D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50428 0.50317 0.47852 0.47740 0.06049 D90 D83 D4 D99 D76 1 0.05938 0.05841 -0.04709 -0.04703 -0.04151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.67339879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.19378 -0.19378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00455 D92 -3.13175 0.00000 -0.00000 -0.00000 -0.00000 -3.13175 D93 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D94 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D95 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D96 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D100 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.595590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649457 5.299922 7.298016 2 9 0 -1.111995 7.918972 3.843966 3 9 0 3.887994 9.620486 3.884584 4 8 0 3.115870 5.624276 4.903874 5 1 0 3.257161 5.387585 3.965587 6 7 0 5.254043 7.458875 0.949395 7 7 0 4.347806 6.054564 2.457111 8 7 0 4.950351 7.089377 3.081303 9 7 0 2.054758 7.542575 8.479396 10 7 0 -0.391158 9.414581 15.445981 11 6 0 4.553185 6.322061 1.180059 12 6 0 5.482186 7.915839 2.169046 13 6 0 4.939622 7.173873 4.533761 14 6 0 3.540240 6.926822 5.063320 15 6 0 2.419420 8.004957 4.927834 16 6 0 1.063707 7.508201 4.596320 17 6 0 0.116909 8.358445 4.155777 18 6 0 0.344833 9.789826 4.256622 19 6 0 1.632302 10.179295 4.202720 20 6 0 2.658049 9.343996 4.365642 21 6 0 3.076251 7.577516 6.296754 22 6 0 2.297423 6.917370 7.365229 23 6 0 1.011361 5.521729 8.873298 24 6 0 1.324797 6.764735 9.351573 25 6 0 0.953794 7.318425 10.667672 26 6 0 0.291664 6.537816 11.624885 27 6 0 -0.057435 7.072039 12.854801 28 6 0 0.257838 8.405347 13.143940 29 6 0 0.922120 9.194929 12.199197 30 6 0 1.265560 8.649962 10.971018 31 6 0 -0.101694 8.964327 14.419075 32 1 0 4.184374 5.675274 0.397234 33 1 0 6.010517 8.819321 2.436978 34 1 0 0.834952 6.457407 4.724325 35 1 0 -0.487064 10.425594 4.554595 36 1 0 3.703399 8.371763 6.689400 37 1 0 0.448496 4.732466 9.349644 38 1 0 0.048445 5.501969 11.415264 39 1 0 -0.569383 6.464461 13.592338 40 1 0 1.163924 10.226365 12.429884 41 1 0 1.779476 9.252072 10.231399 42 1 0 5.326234 8.148728 4.819771 43 1 0 5.585214 6.391855 4.942412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139601 0.000000 3 F 5.943891 5.281732 0.000000 4 O 2.826215 4.925837 4.195810 0.000000 5 H 3.701011 5.050964 4.280417 0.977941 0.000000 6 N 7.613088 7.008329 3.892812 4.855454 4.168356 7 N 5.593294 5.933702 3.868451 2.772988 1.977339 8 N 5.646124 6.166192 2.860136 2.972138 2.558309 9 N 2.566986 5.626473 5.365703 4.194066 5.144339 10 N 9.353280 11.720205 12.329616 11.738896 12.701432 11 C 6.848781 6.460711 4.317006 4.052108 3.211244 12 C 6.916586 6.803572 2.896609 4.281354 3.817114 13 C 4.688068 6.136209 2.741034 2.421633 2.518794 14 C 3.348989 4.910649 2.960773 1.379181 1.911650 15 C 3.678018 3.695004 2.419714 2.480576 2.911764 16 C 3.538186 2.338472 3.597904 2.802701 3.115458 17 C 4.645098 1.341853 3.985897 4.126632 4.327050 18 C 5.577756 2.406809 3.566662 5.044739 5.286406 19 C 5.778359 3.573364 2.345554 4.841569 5.065263 20 C 5.096137 4.063997 1.349307 3.786240 4.021464 21 C 2.868048 4.865610 3.263620 2.399340 3.203571 22 C 1.743707 5.002662 4.685258 2.898313 3.849534 23 C 1.714023 5.962348 7.068387 4.493974 5.398818 24 C 2.543261 6.132206 6.679316 4.928552 5.885527 25 C 3.989095 7.154796 7.740756 6.384832 7.345174 26 C 4.700827 8.026241 9.074619 7.347291 8.293494 27 C 6.077149 9.111780 10.125502 8.682346 9.635459 28 C 6.764251 9.412891 10.019495 9.154311 10.116571 29 C 6.302513 8.693421 8.838003 8.413313 9.366996 30 C 4.986089 7.548641 7.618177 7.027706 7.980328 31 C 8.197796 10.674568 11.283778 10.585259 11.547744 32 H 7.361215 6.705644 5.273912 4.631857 3.698057 33 H 7.418538 7.315765 2.691195 4.967179 4.657728 34 H 2.937189 2.588784 4.475634 2.434940 2.754506 35 H 6.193835 2.679307 4.498694 6.012968 6.304577 36 H 3.745036 5.611554 3.075773 3.328961 4.064924 37 H 2.444073 6.549919 8.098751 5.260711 6.107852 38 H 4.422193 8.032003 9.402949 7.198767 8.112128 39 H 6.774798 9.871210 11.138635 9.475041 10.415202 40 H 7.130333 9.177247 8.989427 9.034940 9.971949 41 H 4.923528 7.137020 6.698033 6.582506 7.508543 42 H 5.270302 6.515809 2.260349 3.356433 3.554519 43 H 4.715016 6.956384 3.797843 2.586179 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613635 6.142415 0.000000 10 N 15.679415 14.228782 13.668341 7.617100 0.000000 11 C 1.355269 1.320832 2.088359 7.811025 15.411902 12 C 1.322275 2.198669 1.340933 7.190765 14.595184 13 C 3.609399 2.432195 1.454953 4.901675 12.349677 14 C 4.488271 2.864494 2.437874 3.775630 11.377366 15 C 4.915411 3.691501 3.263982 3.600051 10.978060 16 C 5.555305 4.180261 4.192456 4.007697 11.111528 17 C 6.122112 5.108211 5.111476 4.807762 11.350871 18 C 6.361716 5.763178 5.466681 5.079940 11.219814 19 C 5.576900 5.237798 4.670613 5.041896 11.449458 20 C 4.686535 4.161507 3.462295 4.531230 11.492456 21 C 5.775041 4.321932 3.753619 2.410103 9.955204 22 C 7.085038 5.388705 5.041790 1.300436 8.874856 23 C 9.194624 7.251430 7.177769 2.308172 7.766693 24 C 9.301473 7.561517 7.250264 1.377887 6.863526 25 C 10.628112 8.973850 8.577758 2.459861 5.388414 26 C 11.808456 10.036628 9.746814 3.743280 4.831438 27 C 13.042244 11.338138 10.981780 4.881284 3.509001 28 C 13.212297 11.681710 11.180704 5.072600 2.595985 29 C 12.179387 10.793770 10.188032 4.224933 3.509209 30 C 10.851709 9.419286 8.846509 2.838542 4.832665 31 C 14.573351 13.090201 12.553234 6.476994 1.158039 32 H 2.151814 2.100871 3.128998 8.564077 16.167333 33 H 2.153130 3.226282 2.128806 7.334093 14.511027 34 H 5.897576 4.200321 4.476094 4.094639 11.189375 35 H 7.399946 6.846994 6.547245 5.493333 10.938630 36 H 6.015440 4.867951 4.027130 2.570925 9.722683 37 H 10.054391 8.028672 8.069314 3.351734 7.732563 38 H 11.851672 9.951802 9.798135 4.099840 5.634578 39 H 13.955112 12.179493 11.888643 5.847275 3.488690 40 H 12.497588 11.269305 10.562845 4.858258 3.489142 41 H 10.071930 8.789764 8.115145 2.463266 5.650656 42 H 3.932037 3.305300 2.070214 4.945991 12.132901 43 H 4.146370 2.796724 2.086460 5.128210 12.457080 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058511 3.623001 1.516489 0.000000 15 C 4.629353 4.123032 2.682799 1.561079 0.000000 16 C 5.025358 5.057745 3.890810 2.586369 1.481427 17 C 5.716843 5.738396 4.980426 3.819996 2.454095 18 C 6.261059 5.853392 5.294535 4.365567 2.817835 19 C 5.704936 4.907206 4.481129 3.867744 2.423446 20 C 4.782423 3.852327 3.153296 2.666036 1.471744 21 C 5.471569 4.789672 2.596772 1.469710 1.577363 22 C 6.610536 6.175757 3.881266 2.616003 2.671820 23 C 8.507113 8.406368 6.082137 4.783873 4.869880 24 C 8.797278 8.378402 6.037025 4.829449 4.722904 25 C 10.196232 9.648310 7.316597 6.184805 5.963650 26 C 11.282797 10.874436 8.502477 7.332032 7.178463 27 C 12.574573 12.065851 9.706733 8.583212 8.357150 28 C 12.881170 12.164775 9.877795 8.846277 8.505125 29 C 11.952381 11.092078 8.887289 7.932187 7.518687 30 C 10.587279 9.787419 7.557503 6.560813 6.186072 31 C 14.280091 13.503416 11.240108 10.244279 9.867120 32 H 1.080356 3.137476 4.463972 4.873770 5.391551 33 H 3.152772 1.080371 2.872423 4.072038 4.445619 34 H 5.138618 5.500296 4.171086 2.766559 2.224155 35 H 7.323291 6.900845 6.326377 5.359047 3.800847 36 H 5.939382 4.879094 2.758617 2.181424 2.210490 37 H 9.279947 9.329142 7.023063 5.722469 5.843470 38 H 11.212700 10.992945 8.606623 7.387152 7.346646 39 H 13.428539 13.008443 10.625922 9.478761 9.294068 40 H 12.381004 11.369728 9.269432 8.414281 7.924120 41 H 9.909853 8.972019 6.838751 5.934317 5.485675 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901955 3.166180 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735149 4.064123 3.638574 2.650384 22 C 3.088364 4.139073 4.661228 4.591732 3.875060 23 C 4.716073 5.576917 6.322548 6.625163 6.135166 24 C 4.820097 5.567334 6.005833 6.185828 5.769719 25 C 6.075311 6.647315 6.897842 7.102152 6.835423 26 C 7.137115 7.689786 8.054172 8.375333 8.134558 27 C 8.345640 8.795354 9.026454 9.347126 9.197905 28 C 8.632271 8.989391 8.994931 9.218539 9.148803 29 C 7.789020 8.126788 7.985716 8.088076 8.024976 30 C 6.479285 6.917506 6.872418 6.948612 6.786140 31 C 9.998248 10.283490 10.205699 10.433446 10.432250 32 H 5.543510 6.153886 6.823964 6.425029 5.615821 33 H 5.554523 6.156402 6.029341 4.912855 3.903085 34 H 1.082996 2.110160 3.400585 3.841912 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477743 4.391166 4.382839 3.706777 2.727242 37 H 5.538707 6.343022 7.178197 7.586842 7.140631 38 H 7.180091 7.801557 8.349834 8.741097 8.442059 39 H 9.202430 9.649190 9.952358 10.335005 10.190189 40 H 8.292357 8.546708 8.225794 8.240620 8.248817 41 H 5.942014 6.362066 6.168090 6.101342 5.931901 42 H 4.316172 5.255657 5.274911 4.260174 2.958734 43 H 4.670121 5.864181 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020203 2.507349 1.401436 27 C 7.285841 5.975339 4.404334 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267559 2.792429 29 C 6.488077 5.517787 4.956003 3.765229 2.422362 30 C 5.126157 4.131383 3.775035 2.485999 1.400789 31 C 8.831459 7.726741 6.621633 5.705493 4.230375 32 H 6.296887 7.325049 9.051808 9.462785 10.891211 33 H 5.004984 6.456945 8.791580 8.601681 9.775861 34 H 2.958141 3.053648 4.256828 4.663242 6.006567 35 H 4.883019 5.287784 6.704056 6.300454 7.007159 36 H 1.085502 2.132785 4.487669 3.915029 4.949394 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298781 4.843969 2.718306 2.735410 2.162883 39 H 8.231348 6.870268 5.065258 4.654263 3.406316 40 H 6.949006 6.155079 5.899677 4.635165 3.406709 41 H 4.468467 3.732831 4.043501 2.677251 2.147342 42 H 2.751397 4.143585 6.476908 6.201949 7.348849 43 H 3.087868 4.117740 6.093366 6.142548 7.422074 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722540 32 H 11.914584 13.233853 13.614312 12.740353 11.365436 33 H 11.060207 12.182121 12.161568 11.015161 9.765917 34 H 6.922380 8.202363 8.661261 7.960862 6.634296 35 H 8.106184 8.962384 8.855119 7.870214 6.884405 36 H 6.273939 7.337937 7.316701 6.226634 4.934846 37 H 2.908712 4.244490 5.284230 5.315811 4.317780 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150271 41 H 3.394492 3.874148 3.393409 2.147220 1.083366 42 H 8.616931 9.731642 9.749169 8.657175 7.387702 43 H 8.526337 9.742076 9.984997 9.069873 7.752583 31 32 33 34 35 31 C 0.000000 32 H 15.026651 0.000000 33 H 13.451795 4.168979 0.000000 34 H 10.057342 5.527574 6.131645 0.000000 35 H 9.979568 7.853122 7.020184 4.186053 0.000000 36 H 8.635840 6.862488 4.858621 3.969165 5.131822 37 H 6.626498 9.746349 9.768491 4.951600 7.501964 38 H 4.586213 11.770000 11.276557 6.804419 8.461538 39 H 2.674239 14.047483 13.163681 8.978522 9.868036 40 H 2.674212 13.214394 11.194972 8.584224 8.048952 41 H 4.599807 10.737216 8.879301 6.247411 6.224183 42 H 11.057768 5.194290 2.568198 4.800134 6.248909 43 H 11.347496 4.809831 3.514352 4.755718 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627835 2.240303 0.000000 39 H 8.339365 4.694288 2.459219 0.000000 40 H 6.545352 6.338978 4.959200 4.302042 0.000000 41 H 4.125795 4.793312 4.296659 4.958207 2.482234 42 H 2.485729 7.482174 8.852170 10.702943 8.919373 43 H 3.242411 6.968726 8.564200 10.616287 9.503342 41 42 43 41 H 0.000000 42 H 6.563732 0.000000 43 H 7.116029 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278197 0.0637802 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4431958748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000037 -0.000025 0.000018 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3224 238. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 -0.000000270 -0.000001282 2 9 0.000000265 0.000001397 -0.000000096 3 9 0.000000209 0.000001405 0.000001022 4 8 0.000000269 0.000000832 -0.000000798 5 1 0.000000140 0.000001298 -0.000000813 6 7 0.000000481 0.000002605 -0.000000117 7 7 0.000000411 0.000001862 -0.000000263 8 7 0.000000166 0.000001370 0.000000082 9 7 -0.000000048 -0.000000502 0.000000279 10 7 -0.000000602 -0.000003622 0.000000613 11 6 0.000000563 0.000002705 -0.000000212 12 6 0.000000326 0.000001653 0.000000136 13 6 0.000000079 0.000000942 0.000000040 14 6 0.000000029 0.000000594 -0.000000015 15 6 0.000000167 0.000001096 0.000000172 16 6 0.000000144 0.000001045 -0.000000081 17 6 0.000000258 0.000001317 0.000000142 18 6 0.000000101 0.000001165 0.000000859 19 6 0.000000224 0.000001433 0.000000921 20 6 0.000000387 0.000000790 0.000000897 21 6 0.000000026 0.000000165 -0.000000098 22 6 -0.000000113 -0.000000388 -0.000000361 23 6 -0.000000273 -0.000000870 -0.000000788 24 6 -0.000000138 -0.000000947 -0.000000685 25 6 -0.000000404 -0.000001530 0.000000011 26 6 -0.000000451 -0.000002136 -0.000000656 27 6 -0.000000517 -0.000002439 -0.000000177 28 6 -0.000000460 -0.000002927 0.000000070 29 6 -0.000000285 -0.000002110 0.000000534 30 6 -0.000000206 -0.000001784 0.000000277 31 6 -0.000000624 -0.000003119 0.000000606 32 1 0.000000477 0.000002820 -0.000000634 33 1 0.000000305 0.000001925 0.000000917 34 1 0.000000153 0.000001009 -0.000000547 35 1 0.000000293 0.000001029 0.000001010 36 1 0.000000070 0.000000073 0.000000462 37 1 -0.000000328 -0.000000963 -0.000001337 38 1 -0.000000296 -0.000001906 -0.000001220 39 1 -0.000000509 -0.000002824 -0.000000714 40 1 -0.000000357 -0.000002377 0.000001070 41 1 -0.000000192 -0.000001380 0.000000640 42 1 0.000000129 0.000000763 0.000000460 43 1 0.000000140 0.000000800 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000084 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 71 DE= -3.27D-11 DEPred=-1.60D-12 R= 2.05D+01 Trust test= 2.05D+01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00170 0.00237 0.00292 0.00661 Eigenvalues --- 0.00902 0.01151 0.01383 0.01436 0.01597 Eigenvalues --- 0.01683 0.01837 0.01864 0.01984 0.02012 Eigenvalues --- 0.02052 0.02088 0.02115 0.02145 0.02150 Eigenvalues --- 0.02171 0.02189 0.02206 0.02229 0.02311 Eigenvalues --- 0.02358 0.02505 0.02541 0.02593 0.02761 Eigenvalues --- 0.03169 0.03496 0.03713 0.05116 0.05587 Eigenvalues --- 0.05839 0.05901 0.06519 0.06702 0.07308 Eigenvalues --- 0.07907 0.08328 0.08961 0.09695 0.11641 Eigenvalues --- 0.12634 0.13037 0.14061 0.14587 0.15612 Eigenvalues --- 0.15712 0.15966 0.15990 0.16004 0.16032 Eigenvalues --- 0.16317 0.16928 0.17689 0.18303 0.20717 Eigenvalues --- 0.21686 0.21914 0.22665 0.22758 0.23104 Eigenvalues --- 0.23553 0.23826 0.24119 0.24367 0.24699 Eigenvalues --- 0.25120 0.25936 0.27339 0.27532 0.28355 Eigenvalues --- 0.29477 0.30194 0.30944 0.31615 0.32428 Eigenvalues --- 0.32834 0.33064 0.34161 0.34454 0.34971 Eigenvalues --- 0.35003 0.35242 0.35291 0.35356 0.35430 Eigenvalues --- 0.35455 0.35482 0.35677 0.35935 0.36047 Eigenvalues --- 0.36358 0.37516 0.38878 0.39369 0.42412 Eigenvalues --- 0.42504 0.43171 0.43908 0.45739 0.45874 Eigenvalues --- 0.46156 0.47018 0.47705 0.48318 0.48850 Eigenvalues --- 0.50686 0.51164 0.51834 0.52151 0.53454 Eigenvalues --- 0.54367 0.55325 0.56933 0.58773 0.60434 Eigenvalues --- 0.63213 0.68040 1.29637 Eigenvalue 1 is 7.71D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50362 0.50275 0.47716 0.47629 0.06039 D90 D83 D75 D76 D77 1 0.05952 0.05850 -0.05129 -0.05121 -0.04812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.04709958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42030 0.57970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 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0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.659344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649425 5.299937 7.298006 2 9 0 -1.111991 7.918965 3.843932 3 9 0 3.887996 9.620493 3.884595 4 8 0 3.115866 5.624279 4.903876 5 1 0 3.257166 5.387583 3.965591 6 7 0 5.254045 7.458874 0.949404 7 7 0 4.347832 6.054548 2.457122 8 7 0 4.950355 7.089374 3.081312 9 7 0 2.054752 7.542580 8.479396 10 7 0 -0.391125 9.414564 15.446001 11 6 0 4.553208 6.322047 1.180069 12 6 0 5.482176 7.915844 2.169054 13 6 0 4.939619 7.173875 4.533769 14 6 0 3.540234 6.926825 5.063323 15 6 0 2.419414 8.004961 4.927829 16 6 0 1.063705 7.508202 4.596308 17 6 0 0.116910 8.358442 4.155750 18 6 0 0.344830 9.789824 4.256588 19 6 0 1.632299 10.179297 4.202697 20 6 0 2.658045 9.343999 4.365636 21 6 0 3.076240 7.577521 6.296752 22 6 0 2.297408 6.917377 7.365227 23 6 0 1.011333 5.521743 8.873290 24 6 0 1.324785 6.764744 9.351571 25 6 0 0.953792 7.318428 10.667675 26 6 0 0.291670 6.537814 11.624888 27 6 0 -0.057421 7.072031 12.854810 28 6 0 0.257855 8.405338 13.143953 29 6 0 0.922131 9.194924 12.199208 30 6 0 1.265562 8.649964 10.971024 31 6 0 -0.101668 8.964313 14.419092 32 1 0 4.184413 5.675251 0.397246 33 1 0 6.010486 8.819339 2.436987 34 1 0 0.834948 6.457410 4.724319 35 1 0 -0.487073 10.425591 4.554546 36 1 0 3.703387 8.371768 6.689400 37 1 0 0.448456 4.732487 9.349633 38 1 0 0.048453 5.501968 11.415262 39 1 0 -0.569362 6.464450 13.592348 40 1 0 1.163938 10.226359 12.429900 41 1 0 1.779473 9.252077 10.231404 42 1 0 5.326228 8.148731 4.819778 43 1 0 5.585210 6.391859 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139587 0.000000 3 F 5.943887 5.281735 0.000000 4 O 2.826218 4.925834 4.195813 0.000000 5 H 3.701014 5.050963 4.280424 0.977941 0.000000 6 N 7.613084 7.008309 3.892818 4.855450 4.168352 7 N 5.593300 5.933715 3.868475 2.772991 1.977341 8 N 5.646126 6.166186 2.860146 2.972136 2.558306 9 N 2.566987 5.626496 5.365698 4.194066 5.144341 10 N 9.353279 11.720259 12.329615 11.738895 12.701433 11 C 6.848782 6.460712 4.317026 4.052107 3.211243 12 C 6.916582 6.803548 2.896605 4.281349 3.817109 13 C 4.688073 6.136205 2.741036 2.421632 2.518792 14 C 3.348990 4.910647 2.960775 1.379180 1.911650 15 C 3.678013 3.695004 2.419714 2.480578 2.911768 16 C 3.538174 2.338472 3.597907 2.802701 3.115461 17 C 4.645087 1.341853 3.985899 4.126631 4.327051 18 C 5.577749 2.406809 3.566662 5.044739 5.286407 19 C 5.778355 3.573366 2.345553 4.841572 5.065267 20 C 5.096131 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743707 5.002669 4.685254 2.898314 3.849536 23 C 1.714024 5.962350 7.068382 4.493976 5.398821 24 C 2.543262 6.132225 6.679311 4.928552 5.885528 25 C 3.989095 7.154828 7.740751 6.384832 7.345176 26 C 4.700824 8.026277 9.074614 7.347288 8.293493 27 C 6.077147 9.111824 10.125499 8.682344 9.635458 28 C 6.764250 9.412939 10.019493 9.154310 10.116572 29 C 6.302513 8.693467 8.838001 8.413314 9.366999 30 C 4.986090 7.548679 7.618173 7.027708 7.980332 31 C 8.197795 10.674620 11.283777 10.585258 11.547746 32 H 7.361217 6.705654 5.273936 4.631858 3.698058 33 H 7.418528 7.315726 2.691167 4.967170 4.657719 34 H 2.937172 2.588783 4.475638 2.434940 2.754512 35 H 6.193830 2.679305 4.498694 6.012970 6.304579 36 H 3.745038 5.611558 3.075765 3.328960 4.064924 37 H 2.444074 6.549914 8.098746 5.260716 6.107856 38 H 4.422186 8.032033 9.402941 7.198759 8.112122 39 H 6.774795 9.871255 11.138632 9.475038 10.415201 40 H 7.130334 9.177296 8.989427 9.034943 9.971954 41 H 4.923530 7.137055 6.698029 6.582509 7.508548 42 H 5.270306 6.515807 2.260346 3.356432 3.554517 43 H 4.715025 6.956381 3.797844 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181886 6.613641 6.142412 0.000000 10 N 15.679413 14.228789 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411908 12 C 1.322275 2.198669 1.340933 7.190757 14.595176 13 C 3.609399 2.432195 1.454953 4.901670 12.349669 14 C 4.488268 2.864501 2.437874 3.775628 11.377365 15 C 4.915405 3.691518 3.263983 3.600056 10.978072 16 C 5.555294 4.180278 4.192455 4.007709 11.111552 17 C 6.122094 5.108226 5.111472 4.807783 11.350915 18 C 6.361697 5.763193 5.466677 5.079966 11.219867 19 C 5.576887 5.237816 4.670613 5.041914 11.449495 20 C 4.686529 4.161526 3.462298 4.531236 11.492472 21 C 5.775036 4.321939 3.753618 2.410102 9.955205 22 C 7.085033 5.388711 5.041789 1.300436 8.874856 23 C 9.194621 7.251436 7.177769 2.308172 7.766690 24 C 9.301468 7.561523 7.250262 1.377886 6.863525 25 C 10.628108 8.973856 8.577755 2.459862 5.388413 26 C 11.808450 10.036631 9.746808 3.743279 4.831439 27 C 13.042239 11.338142 10.981775 4.881284 3.509001 28 C 13.212294 11.681716 11.180700 5.072601 2.595985 29 C 12.179386 10.793778 10.188030 4.224935 3.509209 30 C 10.851707 9.419295 8.846507 2.838543 4.832665 31 C 14.573349 13.090207 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167345 33 H 2.153131 3.226282 2.128805 7.334075 14.511008 34 H 5.897570 4.200338 4.476095 4.094645 11.189392 35 H 7.399925 6.847008 6.547243 5.493367 10.938700 36 H 6.015436 4.867957 4.027128 2.570921 9.722681 37 H 10.054388 8.028680 8.069316 3.351734 7.732557 38 H 11.851661 9.951799 9.798124 4.099835 5.634580 39 H 13.955106 12.179495 11.888637 5.847274 3.488691 40 H 12.497589 11.269317 10.562846 4.858261 3.489140 41 H 10.071929 8.789775 8.115146 2.463268 5.650656 42 H 3.932036 3.305301 2.070214 4.945986 12.132892 43 H 4.146372 2.796715 2.086459 5.128202 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622995 1.516489 0.000000 15 C 4.629361 4.123020 2.682800 1.561081 0.000000 16 C 5.025365 5.057729 3.890809 2.586368 1.481426 17 C 5.716846 5.738374 4.980423 3.819995 2.454095 18 C 6.261062 5.853368 5.294535 4.365569 2.817836 19 C 5.704943 4.907187 4.481131 3.867747 2.423449 20 C 4.782434 3.852313 3.153298 2.666038 1.471743 21 C 5.471572 4.789664 2.596771 1.469709 1.577363 22 C 6.610539 6.175750 3.881265 2.616002 2.671822 23 C 8.507115 8.406363 6.082138 4.783873 4.869880 24 C 8.797280 8.378394 6.037021 4.829447 4.722907 25 C 10.196236 9.648302 7.316591 6.184804 5.963657 26 C 11.282797 10.874425 8.502469 7.332028 7.178469 27 C 12.574576 12.065842 9.706724 8.583209 8.357159 28 C 12.881175 12.164766 9.877787 8.846276 8.505136 29 C 11.952388 11.092072 8.887283 7.932188 7.518698 30 C 10.587285 9.787412 7.557498 6.560813 6.186082 31 C 14.280097 13.503408 11.240100 10.244278 9.867132 32 H 1.080355 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872421 4.072026 4.445594 34 H 5.138627 5.500285 4.171085 2.766558 2.224155 35 H 7.323292 6.900821 6.326379 5.359050 3.800849 36 H 5.939384 4.879086 2.758616 2.181423 2.210490 37 H 9.279950 9.329138 7.023067 5.722470 5.843468 38 H 11.212695 10.992930 8.606609 7.387144 7.346647 39 H 13.428540 13.008432 10.625912 9.478758 9.294076 40 H 12.381013 11.369724 9.269428 8.414283 7.924134 41 H 9.909861 8.972013 6.838749 5.934319 5.485685 42 H 4.145096 2.665501 1.087020 2.177647 2.912372 43 H 3.901951 3.166186 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635642 3.735152 4.064130 3.638581 2.650385 22 C 3.088366 4.139079 4.661238 4.591741 3.875061 23 C 4.716072 5.576920 6.322553 6.625167 6.135165 24 C 4.820105 5.567350 6.005853 6.185842 5.769722 25 C 6.075326 6.647342 6.897874 7.102174 6.835430 26 C 7.137130 7.689815 8.054207 8.375357 8.134565 27 C 8.345659 8.795390 9.026496 9.347155 9.197916 28 C 8.632292 8.989430 8.994977 9.218572 9.148816 29 C 7.789041 8.126826 7.985762 8.088109 8.024990 30 C 6.479303 6.917539 6.872458 6.948640 6.786151 31 C 9.998271 10.283533 10.205749 10.433482 10.432265 32 H 5.543524 6.153897 6.823975 6.425043 5.615838 33 H 5.554493 6.156364 6.029299 4.912814 3.903053 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382848 3.706785 2.727243 37 H 5.538702 6.343019 7.178196 7.586842 7.140627 38 H 7.180101 7.801580 8.349861 8.741114 8.442062 39 H 9.202448 9.649226 9.952401 10.335035 10.190200 40 H 8.292381 8.546750 8.225845 8.240657 8.248834 41 H 5.942031 6.362097 6.168128 6.101369 5.931912 42 H 4.316170 5.255655 5.274912 4.260176 2.958735 43 H 4.670121 5.864180 6.283161 5.524255 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101136 4.723534 3.020200 2.507348 1.401436 27 C 7.285840 5.975338 4.404331 3.778571 2.422153 28 C 7.450686 6.306146 5.207822 4.267558 2.792428 29 C 6.488079 5.517788 4.956001 3.765228 2.422362 30 C 5.126159 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726741 6.621630 5.705492 4.230374 32 H 6.296892 7.325054 9.051813 9.462791 10.891219 33 H 5.004967 6.456930 8.791568 8.601664 9.775843 34 H 2.958138 3.053645 4.256823 4.663245 6.006576 35 H 4.883030 5.287799 6.704066 6.300482 7.007203 36 H 1.085502 2.132785 4.487669 3.915026 4.949391 37 H 4.931486 3.482849 1.080120 2.213148 2.946131 38 H 6.298775 4.843963 2.718300 2.735406 2.162881 39 H 8.231346 6.870266 5.065255 4.654262 3.406316 40 H 6.949010 6.155082 5.899675 4.635166 3.406708 41 H 4.468471 3.732835 4.043502 2.677251 2.147343 42 H 2.751396 4.143584 6.476908 6.201945 7.348843 43 H 3.087868 4.117740 6.093370 6.142543 7.422065 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914589 13.233860 13.614322 12.740365 11.365447 33 H 11.060187 12.182102 12.161549 11.015143 9.765899 34 H 6.922389 8.202376 8.661275 7.960876 6.634308 35 H 8.106231 8.962441 8.855182 7.870276 6.884458 36 H 6.273934 7.337934 7.316698 6.226633 4.934844 37 H 2.908707 4.244484 5.284224 5.315806 4.317776 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616923 9.731633 9.749160 8.657169 7.387697 43 H 8.526323 9.742061 9.984982 9.069861 7.752574 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451776 4.168978 0.000000 34 H 10.057357 5.527590 6.131622 0.000000 35 H 9.979636 7.853130 7.020141 4.186052 0.000000 36 H 8.635838 6.862492 4.858605 3.969162 5.131836 37 H 6.626492 9.746354 9.768481 4.951592 7.501967 38 H 4.586215 11.769999 11.276534 6.804422 8.461577 39 H 2.674239 14.047489 13.163661 8.978534 9.868094 40 H 2.674211 13.214409 11.194956 8.584241 8.049020 41 H 4.599807 10.737229 8.879283 6.247422 6.224233 42 H 11.057760 5.194290 2.568193 4.800133 6.248912 43 H 11.347481 4.809825 3.514361 4.755718 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627826 2.240296 0.000000 39 H 8.339361 4.694282 2.459222 0.000000 40 H 6.545353 6.338973 4.959200 4.302043 0.000000 41 H 4.125795 4.793310 4.296658 4.958209 2.482235 42 H 2.485728 7.482177 8.852157 10.702933 8.919369 43 H 3.242409 6.968733 8.564182 10.616271 9.503332 41 42 43 41 H 0.000000 42 H 6.563729 0.000000 43 H 7.116023 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425503111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000025 0.000016 -0.000011 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3311 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000000194 -0.000000831 2 9 0.000000346 0.000001424 -0.000000057 3 9 0.000000460 0.000001097 0.000000984 4 8 -0.000000085 0.000000853 -0.000000671 5 1 0.000000220 0.000001229 -0.000000919 6 7 0.000000539 0.000002469 0.000000156 7 7 0.000000177 0.000001951 -0.000000644 8 7 0.000000308 0.000001672 -0.000000100 9 7 -0.000000121 -0.000000760 -0.000000168 10 7 -0.000000617 -0.000003668 0.000000527 11 6 0.000000346 0.000002357 -0.000000264 12 6 0.000000343 0.000002062 0.000000513 13 6 0.000000172 0.000000933 0.000000056 14 6 0.000000293 0.000000838 -0.000000328 15 6 0.000000334 0.000000689 0.000000441 16 6 0.000000128 0.000001024 -0.000000184 17 6 0.000000029 0.000001348 0.000000058 18 6 0.000000484 0.000001315 0.000000846 19 6 0.000000183 0.000000712 0.000001212 20 6 -0.000000026 0.000001573 0.000000632 21 6 -0.000000020 0.000000287 0.000000052 22 6 -0.000000008 -0.000000018 -0.000000175 23 6 -0.000000159 -0.000000764 -0.000001138 24 6 -0.000000295 -0.000001183 -0.000000308 25 6 -0.000000226 -0.000001638 -0.000000348 26 6 -0.000000356 -0.000001922 -0.000000645 27 6 -0.000000504 -0.000002710 -0.000000562 28 6 -0.000000446 -0.000002552 0.000000208 29 6 -0.000000325 -0.000002246 0.000000556 30 6 -0.000000286 -0.000001750 0.000000429 31 6 -0.000000552 -0.000003120 0.000000611 32 1 0.000000430 0.000002783 -0.000000691 33 1 0.000000447 0.000001794 0.000000772 34 1 0.000000127 0.000000858 -0.000000619 35 1 0.000000275 0.000001082 0.000001071 36 1 0.000000023 0.000000049 0.000000445 37 1 -0.000000164 -0.000001025 -0.000001432 38 1 -0.000000440 -0.000001866 -0.000000927 39 1 -0.000000551 -0.000002843 -0.000000659 40 1 -0.000000378 -0.000002336 0.000001072 41 1 -0.000000245 -0.000001462 0.000000740 42 1 0.000000192 0.000000900 0.000000491 43 1 0.000000109 0.000000761 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000074 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 72 DE= -5.91D-12 DEPred=-1.66D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00170 0.00250 0.00293 0.00708 Eigenvalues --- 0.00985 0.01184 0.01242 0.01456 0.01632 Eigenvalues --- 0.01659 0.01842 0.01870 0.01973 0.02012 Eigenvalues --- 0.02051 0.02088 0.02113 0.02143 0.02150 Eigenvalues --- 0.02171 0.02189 0.02206 0.02228 0.02310 Eigenvalues --- 0.02381 0.02508 0.02551 0.02605 0.02728 Eigenvalues --- 0.03166 0.03483 0.03687 0.05086 0.05619 Eigenvalues --- 0.05849 0.05874 0.06599 0.06721 0.07321 Eigenvalues --- 0.07933 0.08392 0.09026 0.09843 0.11505 Eigenvalues --- 0.12498 0.13019 0.13895 0.14819 0.15612 Eigenvalues --- 0.15710 0.15969 0.15991 0.16001 0.16034 Eigenvalues --- 0.16302 0.16906 0.17660 0.18287 0.20750 Eigenvalues --- 0.21882 0.22113 0.22584 0.22744 0.23128 Eigenvalues --- 0.23597 0.23857 0.24095 0.24367 0.24681 Eigenvalues --- 0.25247 0.25969 0.27264 0.27604 0.28428 Eigenvalues --- 0.29744 0.30341 0.30956 0.31641 0.32494 Eigenvalues --- 0.32744 0.32981 0.34180 0.34569 0.34926 Eigenvalues --- 0.35012 0.35244 0.35303 0.35363 0.35430 Eigenvalues --- 0.35459 0.35484 0.35689 0.35947 0.36044 Eigenvalues --- 0.36268 0.37647 0.39074 0.39521 0.42423 Eigenvalues --- 0.42651 0.43289 0.44580 0.45826 0.45929 Eigenvalues --- 0.46192 0.47069 0.47908 0.48531 0.49165 Eigenvalues --- 0.50962 0.51294 0.51939 0.52206 0.53553 Eigenvalues --- 0.54384 0.55528 0.56930 0.58843 0.60566 Eigenvalues --- 0.63248 0.68147 1.29641 Eigenvalue 1 is 5.69D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50393 0.50193 0.47955 0.47756 0.06157 D83 D90 D4 D99 D76 1 0.06123 0.05958 -0.04999 -0.04749 -0.04713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.00280913D-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=F Rises=F RFO-DIIS coefs: 0.81124 0.18876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 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 0.000035 0.000004 NO Predicted change in Energy=-3.426181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649465 5.299918 7.298018 2 9 0 -1.111997 7.918990 3.843994 3 9 0 3.887998 9.620481 3.884577 4 8 0 3.115867 5.624273 4.903871 5 1 0 3.257149 5.387586 3.965582 6 7 0 5.254049 7.458870 0.949389 7 7 0 4.347784 6.054572 2.457101 8 7 0 4.950349 7.089371 3.081296 9 7 0 2.054766 7.542571 8.479396 10 7 0 -0.391187 9.414589 15.445966 11 6 0 4.553169 6.322069 1.180050 12 6 0 5.482201 7.915825 2.169041 13 6 0 4.939623 7.173865 4.533754 14 6 0 3.540242 6.926818 5.063318 15 6 0 2.419426 8.004957 4.927839 16 6 0 1.063709 7.508207 4.596330 17 6 0 0.116911 8.358457 4.155798 18 6 0 0.344841 9.789837 4.256648 19 6 0 1.632312 10.179300 4.202738 20 6 0 2.658056 9.343996 4.365647 21 6 0 3.076260 7.577511 6.296754 22 6 0 2.297432 6.917365 7.365231 23 6 0 1.011368 5.521725 8.873299 24 6 0 1.324804 6.764732 9.351574 25 6 0 0.953796 7.318423 10.667670 26 6 0 0.291690 6.537806 11.624893 27 6 0 -0.057417 7.072032 12.854806 28 6 0 0.257825 8.405350 13.143932 29 6 0 0.922085 9.194940 12.199179 30 6 0 1.265533 8.649971 10.971003 31 6 0 -0.101716 8.964333 14.419063 32 1 0 4.184345 5.675292 0.397224 33 1 0 6.010551 8.819296 2.436976 34 1 0 0.834950 6.457414 4.724331 35 1 0 -0.487050 10.425607 4.554631 36 1 0 3.703412 8.371754 6.689401 37 1 0 0.448499 4.732465 9.349644 38 1 0 0.048498 5.501951 11.415283 39 1 0 -0.569346 6.464448 13.592351 40 1 0 1.163865 10.226384 12.429856 41 1 0 1.779430 9.252087 10.231377 42 1 0 5.326238 8.148719 4.819765 43 1 0 5.585214 6.391845 4.942403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139601 0.000000 3 F 5.943894 5.281729 0.000000 4 O 2.826213 4.925840 4.195810 0.000000 5 H 3.701008 5.050964 4.280413 0.977941 0.000000 6 N 7.613093 7.008352 3.892812 4.855460 4.168362 7 N 5.593291 5.933696 3.868436 2.772988 1.977339 8 N 5.646125 6.166200 2.860134 2.972140 2.558312 9 N 2.566986 5.626459 5.365707 4.194066 5.144338 10 N 9.353280 11.720160 12.329620 11.738897 12.701431 11 C 6.848782 6.460717 4.316994 4.052110 3.211248 12 C 6.916591 6.803596 2.896618 4.281359 3.817120 13 C 4.688067 6.136212 2.741036 2.421633 2.518796 14 C 3.348988 4.910650 2.960774 1.379181 1.911649 15 C 3.678019 3.695005 2.419714 2.480576 2.911761 16 C 3.538187 2.338472 3.597902 2.802702 3.115455 17 C 4.645098 1.341853 3.985895 4.126634 4.327049 18 C 5.577755 2.406809 3.566662 5.044740 5.286405 19 C 5.778358 3.573364 2.345554 4.841569 5.065261 20 C 5.096138 4.063997 1.349307 3.786240 4.021461 21 C 2.868048 4.865608 3.263625 2.399340 3.203570 22 C 1.743707 5.002656 4.685263 2.898313 3.849532 23 C 1.714023 5.962337 7.068390 4.493972 5.398816 24 C 2.543261 6.132189 6.679320 4.928551 5.885525 25 C 3.989095 7.154771 7.740760 6.384832 7.345172 26 C 4.700826 8.026232 9.074624 7.347289 8.293492 27 C 6.077148 9.111762 10.125508 8.682345 9.635456 28 C 6.764251 9.412854 10.019499 9.154311 10.116569 29 C 6.302512 8.693369 8.838005 8.413315 9.366995 30 C 4.986089 7.548592 7.618179 7.027708 7.980327 31 C 8.197796 10.674526 11.283783 10.585260 11.547743 32 H 7.361215 6.705644 5.273895 4.631859 3.698060 33 H 7.418545 7.315801 2.691222 4.967185 4.657734 34 H 2.937192 2.588784 4.475632 2.434941 2.754502 35 H 6.193833 2.679308 4.498694 6.012968 6.304575 36 H 3.745036 5.611551 3.075781 3.328961 4.064924 37 H 2.444073 6.549907 8.098753 5.260710 6.107849 38 H 4.422192 8.032014 9.402956 7.198764 8.112125 39 H 6.774797 9.871202 11.138641 9.475039 10.415199 40 H 7.130333 9.177181 8.989429 9.034943 9.971948 41 H 4.923528 7.136958 6.698033 6.582509 7.508543 42 H 5.270301 6.515810 2.260353 3.356433 3.554521 43 H 4.715013 6.956387 3.797845 2.586180 2.717095 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181896 6.613631 6.142417 0.000000 10 N 15.679422 14.228780 13.668348 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811024 15.411901 12 C 1.322275 2.198668 1.340932 7.190772 14.595195 13 C 3.609400 2.432196 1.454954 4.901677 12.349686 14 C 4.488276 2.864490 2.437876 3.775630 11.377369 15 C 4.915421 3.691492 3.263984 3.600047 10.978052 16 C 5.555319 4.180252 4.192461 4.007690 11.111508 17 C 6.122132 5.108204 5.111482 4.807750 11.350836 18 C 6.361737 5.763170 5.466687 5.079926 11.219777 19 C 5.576917 5.237788 4.670617 5.041886 11.449432 20 C 4.686545 4.161495 3.462297 4.531227 11.492447 21 C 5.775046 4.321927 3.753620 2.410103 9.955206 22 C 7.085043 5.388701 5.041791 1.300436 8.874857 23 C 9.194630 7.251427 7.177770 2.308172 7.766692 24 C 9.301478 7.561514 7.250266 1.377887 6.863526 25 C 10.628118 8.973847 8.577761 2.459862 5.388414 26 C 11.808461 10.036624 9.746814 3.743279 4.831439 27 C 13.042249 11.338134 10.981782 4.881284 3.509001 28 C 13.212304 11.681708 11.180708 5.072601 2.595985 29 C 12.179394 10.793768 10.188039 4.224935 3.509210 30 C 10.851716 9.419284 8.846515 2.838543 4.832665 31 C 14.573358 13.090199 12.553239 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564074 16.167328 33 H 2.153130 3.226282 2.128806 7.334105 14.511045 34 H 5.897588 4.200312 4.476097 4.094635 11.189359 35 H 7.399968 6.846986 6.547252 5.493315 10.938579 36 H 6.015444 4.867947 4.027130 2.570927 9.722689 37 H 10.054396 8.028670 8.069315 3.351734 7.732561 38 H 11.851676 9.951797 9.798132 4.099838 5.634578 39 H 13.955117 12.179489 11.888643 5.847274 3.488691 40 H 12.497595 11.269304 10.562855 4.858260 3.489142 41 H 10.071937 8.789762 8.115155 2.463268 5.650657 42 H 3.932036 3.305299 2.070214 4.945993 12.132911 43 H 4.146368 2.796732 2.086460 5.128212 12.457094 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481701 2.537078 0.000000 14 C 4.058511 3.623006 1.516489 0.000000 15 C 4.629351 4.123045 2.682799 1.561079 0.000000 16 C 5.025358 5.057762 3.890811 2.586370 1.481427 17 C 5.716846 5.738419 4.980428 3.819997 2.454095 18 C 6.261062 5.853417 5.294537 4.365568 2.817835 19 C 5.704935 4.907228 4.481129 3.867743 2.423445 20 C 4.782418 3.852342 3.153296 2.666036 1.471744 21 C 5.471568 4.789679 2.596771 1.469710 1.577362 22 C 6.610536 6.175764 3.881266 2.616003 2.671819 23 C 8.507113 8.406374 6.082137 4.783873 4.869879 24 C 8.797278 8.378409 6.037027 4.829449 4.722900 25 C 10.196232 9.648317 7.316600 6.184806 5.963645 26 C 11.282796 10.874441 8.502476 7.332032 7.178463 27 C 12.574573 12.065857 9.706734 8.583212 8.357147 28 C 12.881169 12.164784 9.877801 8.846279 8.505118 29 C 11.952379 11.092090 8.887300 7.932190 7.518676 30 C 10.587278 9.787430 7.557513 6.560816 6.186061 31 C 14.280091 13.503427 11.240116 10.244281 9.867112 32 H 1.080356 3.137476 4.463973 4.873769 5.391544 33 H 3.152772 1.080371 2.872422 4.072047 4.445641 34 H 5.138619 5.500310 4.171087 2.766560 2.224156 35 H 7.323294 6.900870 6.326377 5.359046 3.800847 36 H 5.939381 4.879099 2.758617 2.181424 2.210489 37 H 9.279947 9.329147 7.023063 5.722469 5.843468 38 H 11.212700 10.992947 8.606616 7.387150 7.346650 39 H 13.428538 13.008447 10.625920 9.478760 9.294068 40 H 12.381002 11.369742 9.269447 8.414285 7.924105 41 H 9.909852 8.972033 6.838767 5.934322 5.485659 42 H 4.145095 2.665501 1.087021 2.177647 2.912371 43 H 3.901960 3.166174 1.093314 2.117245 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759160 2.369411 1.346167 0.000000 20 C 2.442392 2.733632 2.358309 1.332826 0.000000 21 C 2.635642 3.735146 4.064120 3.638571 2.650385 22 C 3.088362 4.139067 4.661222 4.591727 3.875059 23 C 4.716069 5.576909 6.322539 6.625157 6.135165 24 C 4.820090 5.567320 6.005818 6.185818 5.769716 25 C 6.075300 6.647295 6.897820 7.102137 6.835418 26 C 7.137113 7.689779 8.054164 8.375328 8.134558 27 C 8.345633 8.795341 9.026439 9.347116 9.197903 28 C 8.632255 8.989362 8.994898 9.218517 9.148795 29 C 7.788995 8.126746 7.985669 8.088044 8.024963 30 C 6.479260 6.917466 6.872375 6.948582 6.786127 31 C 9.998230 10.283458 10.205663 10.433422 10.432241 32 H 5.543505 6.153883 6.823960 6.425022 5.615811 33 H 5.554548 6.156436 6.029380 4.912891 3.903114 34 H 1.082996 2.110160 3.400586 3.841911 3.432889 35 H 3.304212 2.190194 1.088596 2.162450 3.331260 36 H 3.477742 4.391163 4.382835 3.706773 2.727242 37 H 5.538702 6.343013 7.178187 7.586835 7.140629 38 H 7.180099 7.801566 8.349841 8.741102 8.442065 39 H 9.202428 9.649184 9.952351 10.335001 10.190190 40 H 8.292325 8.546655 8.225734 8.240579 8.248799 41 H 5.941981 6.362013 6.168031 6.101300 5.931882 42 H 4.316172 5.255657 5.274911 4.260173 2.958734 43 H 4.670122 5.864183 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539923 1.475239 0.000000 26 C 6.101137 4.723535 3.020203 2.507349 1.401436 27 C 7.285841 5.975338 4.404333 3.778572 2.422153 28 C 7.450687 6.306147 5.207824 4.267559 2.792429 29 C 6.488079 5.517788 4.956002 3.765229 2.422363 30 C 5.126159 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726742 6.621632 5.705493 4.230375 32 H 6.296884 7.325047 9.051807 9.462782 10.891207 33 H 5.004995 6.456956 8.791589 8.601692 9.775873 34 H 2.958142 3.053647 4.256826 4.663236 6.006558 35 H 4.883014 5.287776 6.704044 6.300435 7.007130 36 H 1.085502 2.132786 4.487669 3.915030 4.949396 37 H 4.931485 3.482849 1.080120 2.213148 2.946133 38 H 6.298779 4.843968 2.718307 2.735410 2.162883 39 H 8.231347 6.870267 5.065258 4.654263 3.406316 40 H 6.949009 6.155080 5.899675 4.635165 3.406709 41 H 4.468471 3.732834 4.043500 2.677251 2.147342 42 H 2.751396 4.143585 6.476908 6.201951 7.348853 43 H 3.087867 4.117740 6.093366 6.142550 7.422079 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914581 13.233850 13.614307 12.740346 11.365430 33 H 11.060216 12.182132 12.161583 11.015180 9.765935 34 H 6.922380 8.202359 8.661248 7.960841 6.634276 35 H 8.106172 8.962363 8.855076 7.870153 6.884349 36 H 6.273938 7.337938 7.316706 6.226643 4.934854 37 H 2.908712 4.244489 5.284228 5.315808 4.317777 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874887 40 H 3.874824 3.409112 2.155684 1.084226 2.150271 41 H 3.394492 3.874148 3.393409 2.147219 1.083366 42 H 8.616930 9.731644 9.749177 8.657188 7.387714 43 H 8.526334 9.742077 9.985007 9.069891 7.752600 31 32 33 34 35 31 C 0.000000 32 H 15.026646 0.000000 33 H 13.451812 4.168978 0.000000 34 H 10.057327 5.527570 6.131666 0.000000 35 H 9.979520 7.853119 7.020222 4.186053 0.000000 36 H 8.635846 6.862485 4.858631 3.969165 5.131815 37 H 6.626496 9.746348 9.768499 4.951597 7.501951 38 H 4.586213 11.770000 11.276561 6.804428 8.461545 39 H 2.674239 14.047481 13.163689 8.978522 9.868025 40 H 2.674212 13.214386 11.194995 8.584197 8.048874 41 H 4.599807 10.737209 8.879323 6.247383 6.224109 42 H 11.057778 5.194288 2.568197 4.800135 6.248907 43 H 11.347509 4.809838 3.514341 4.755719 7.300274 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627830 2.240306 0.000000 39 H 8.339364 4.694287 2.459219 0.000000 40 H 6.545364 6.338975 4.959200 4.302043 0.000000 41 H 4.125808 4.793309 4.296659 4.958207 2.482234 42 H 2.485729 7.482175 8.852163 10.702941 8.919391 43 H 3.242410 6.968727 8.564188 10.616283 9.503367 41 42 43 41 H 0.000000 42 H 6.563751 0.000000 43 H 7.116054 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278203 0.0637803 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4434381134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000020 -0.000010 0.000008 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1854 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000000284 -0.000001303 2 9 0.000000423 0.000001493 -0.000000102 3 9 0.000000374 0.000001425 0.000000952 4 8 0.000000297 0.000000707 -0.000000872 5 1 0.000000134 0.000001264 -0.000000879 6 7 0.000000462 0.000002640 0.000000341 7 7 0.000000432 0.000001699 -0.000000428 8 7 0.000000138 0.000001703 0.000000309 9 7 -0.000000161 -0.000000601 0.000000120 10 7 -0.000000580 -0.000003631 0.000000592 11 6 0.000000366 0.000002457 -0.000000319 12 6 0.000000456 0.000001799 -0.000000035 13 6 0.000000236 0.000000869 -0.000000090 14 6 -0.000000183 0.000000863 -0.000000071 15 6 0.000000131 0.000000783 0.000000023 16 6 0.000000205 0.000001128 -0.000000044 17 6 -0.000000017 0.000000958 0.000000180 18 6 0.000000237 0.000001212 0.000000835 19 6 0.000000382 0.000001443 0.000000862 20 6 0.000000212 0.000000947 0.000001014 21 6 0.000000100 0.000000203 -0.000000071 22 6 -0.000000098 -0.000000231 -0.000000258 23 6 -0.000000264 -0.000000848 -0.000000830 24 6 -0.000000101 -0.000000907 -0.000000558 25 6 -0.000000424 -0.000001590 0.000000005 26 6 -0.000000388 -0.000002050 -0.000000643 27 6 -0.000000473 -0.000002329 -0.000000202 28 6 -0.000000454 -0.000002905 0.000000114 29 6 -0.000000325 -0.000002244 0.000000500 30 6 -0.000000280 -0.000001745 0.000000359 31 6 -0.000000611 -0.000003183 0.000000503 32 1 0.000000475 0.000002772 -0.000000663 33 1 0.000000249 0.000001947 0.000000955 34 1 0.000000167 0.000001070 -0.000000537 35 1 0.000000210 0.000001063 0.000001039 36 1 0.000000107 0.000000089 0.000000537 37 1 -0.000000372 -0.000000997 -0.000001276 38 1 -0.000000315 -0.000001918 -0.000001246 39 1 -0.000000525 -0.000002805 -0.000000708 40 1 -0.000000339 -0.000002398 0.000001107 41 1 -0.000000140 -0.000001395 0.000000613 42 1 0.000000110 0.000000754 0.000000484 43 1 0.000000149 0.000000771 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000084 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 73 DE= -8.19D-12 DEPred=-3.43D-11 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00176 0.00242 0.00308 0.00747 Eigenvalues --- 0.00995 0.01203 0.01384 0.01452 0.01656 Eigenvalues --- 0.01741 0.01841 0.01924 0.01995 0.02013 Eigenvalues --- 0.02056 0.02095 0.02121 0.02143 0.02152 Eigenvalues --- 0.02173 0.02189 0.02206 0.02240 0.02339 Eigenvalues --- 0.02401 0.02510 0.02540 0.02607 0.02745 Eigenvalues --- 0.03188 0.03445 0.03787 0.05095 0.05648 Eigenvalues --- 0.05865 0.05912 0.06695 0.06706 0.07320 Eigenvalues --- 0.08088 0.08337 0.08998 0.10017 0.11522 Eigenvalues --- 0.12634 0.13058 0.14049 0.14917 0.15576 Eigenvalues --- 0.15728 0.15965 0.15988 0.16001 0.16036 Eigenvalues --- 0.16306 0.16972 0.17670 0.18509 0.20763 Eigenvalues --- 0.21911 0.21993 0.22616 0.22746 0.23247 Eigenvalues --- 0.23522 0.23832 0.24116 0.24386 0.24681 Eigenvalues --- 0.25284 0.25981 0.27329 0.27636 0.28337 Eigenvalues --- 0.29525 0.30567 0.31030 0.31680 0.32484 Eigenvalues --- 0.33031 0.33077 0.34153 0.34566 0.34965 Eigenvalues --- 0.35007 0.35245 0.35323 0.35390 0.35433 Eigenvalues --- 0.35459 0.35497 0.35673 0.35949 0.36050 Eigenvalues --- 0.36361 0.37773 0.38900 0.39494 0.42422 Eigenvalues --- 0.42808 0.43653 0.44072 0.45827 0.46000 Eigenvalues --- 0.46216 0.47194 0.47790 0.48436 0.49124 Eigenvalues --- 0.50554 0.51340 0.51954 0.52135 0.53528 Eigenvalues --- 0.54310 0.55356 0.56935 0.58841 0.60480 Eigenvalues --- 0.63153 0.68497 1.29580 Eigenvalue 1 is 4.98D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50421 0.50144 0.48117 0.47841 0.06209 D92 D90 D4 D99 D76 1 0.06203 0.05928 -0.05090 -0.04786 -0.04293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.12924631D-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= 1.00000000D-04 Quartic linear search produced a step of -0.39275. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 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0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.040032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649470 5.299919 7.298019 2 9 0 -1.112003 7.918965 3.843995 3 9 0 3.887981 9.620487 3.884566 4 8 0 3.115878 5.624275 4.903873 5 1 0 3.257165 5.387585 3.965585 6 7 0 5.254046 7.458873 0.949390 7 7 0 4.347808 6.054564 2.457108 8 7 0 4.950352 7.089379 3.081298 9 7 0 2.054762 7.542576 8.479394 10 7 0 -0.391169 9.414585 15.445973 11 6 0 4.553188 6.322059 1.180056 12 6 0 5.482188 7.915838 2.169040 13 6 0 4.939623 7.173879 4.533756 14 6 0 3.540243 6.926823 5.063318 15 6 0 2.419421 8.004955 4.927834 16 6 0 1.063707 7.508196 4.596329 17 6 0 0.116903 8.358439 4.155796 18 6 0 0.344825 9.789821 4.256644 19 6 0 1.632292 10.179292 4.202731 20 6 0 2.658043 9.343995 4.365641 21 6 0 3.076257 7.577516 6.296753 22 6 0 2.297430 6.917369 7.365229 23 6 0 1.011370 5.521727 8.873299 24 6 0 1.324801 6.764736 9.351572 25 6 0 0.953794 7.318426 10.667669 26 6 0 0.291643 6.537824 11.624872 27 6 0 -0.057459 7.072047 12.854787 28 6 0 0.257833 8.405349 13.143935 29 6 0 0.922137 9.194924 12.199201 30 6 0 1.265580 8.649958 10.971023 31 6 0 -0.101702 8.964330 14.419069 32 1 0 4.184378 5.675271 0.397233 33 1 0 6.010517 8.819322 2.436972 34 1 0 0.834955 6.457402 4.724333 35 1 0 -0.487071 10.425586 4.554628 36 1 0 3.703405 8.371763 6.689398 37 1 0 0.448506 4.732464 9.349646 38 1 0 0.048409 5.501982 11.415242 39 1 0 -0.569423 6.464475 13.592317 40 1 0 1.163956 10.226355 12.429896 41 1 0 1.779512 9.252063 10.231411 42 1 0 5.326229 8.148738 4.819762 43 1 0 5.585221 6.391867 4.942409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139593 0.000000 3 F 5.943896 5.281729 0.000000 4 O 2.826215 4.925842 4.195812 0.000000 5 H 3.701011 5.050970 4.280415 0.977941 0.000000 6 N 7.613090 7.008353 3.892810 4.855456 4.168357 7 N 5.593294 5.933716 3.868447 2.772987 1.977338 8 N 5.646124 6.166203 2.860136 2.972138 2.558309 9 N 2.566987 5.626455 5.365710 4.194067 5.144339 10 N 9.353280 11.720170 12.329625 11.738897 12.701432 11 C 6.848782 6.460733 4.317002 4.052108 3.211245 12 C 6.916588 6.803590 2.896611 4.281355 3.817115 13 C 4.688068 6.136212 2.741038 2.421633 2.518795 14 C 3.348989 4.910650 2.960777 1.379181 1.911649 15 C 3.678018 3.695005 2.419715 2.480577 2.911763 16 C 3.538182 2.338472 3.597903 2.802704 3.115459 17 C 4.645091 1.341852 3.985895 4.126636 4.327054 18 C 5.577749 2.406809 3.566661 5.044742 5.286409 19 C 5.778355 3.573364 2.345554 4.841571 5.065264 20 C 5.096137 4.063997 1.349307 3.786241 4.021464 21 C 2.868048 4.865607 3.263628 2.399340 3.203571 22 C 1.743707 5.002652 4.685266 2.898314 3.849534 23 C 1.714024 5.962328 7.068392 4.493975 5.398818 24 C 2.543262 6.132182 6.679323 4.928553 5.885527 25 C 3.989095 7.154767 7.740763 6.384833 7.345174 26 C 4.700826 8.026196 9.074623 7.347292 8.293494 27 C 6.077148 9.111735 10.125508 8.682347 9.635458 28 C 6.764251 9.412859 10.019503 9.154311 10.116570 29 C 6.302513 8.693404 8.838014 8.413314 9.366996 30 C 4.986090 7.548627 7.618187 7.027707 7.980328 31 C 8.197796 10.674534 11.283787 10.585260 11.547745 32 H 7.361216 6.705668 5.273906 4.631857 3.698057 33 H 7.418538 7.315781 2.691199 4.967179 4.657728 34 H 2.937186 2.588785 4.475632 2.434943 2.754507 35 H 6.193825 2.679308 4.498694 6.012970 6.304580 36 H 3.745036 5.611550 3.075786 3.328961 4.064924 37 H 2.444073 6.549898 8.098756 5.260713 6.107852 38 H 4.422189 8.031945 9.402950 7.198767 8.112126 39 H 6.774797 9.871156 11.138639 9.475043 10.415202 40 H 7.130334 9.177240 8.989441 9.034941 9.971949 41 H 4.923530 7.137023 6.698046 6.582506 7.508543 42 H 5.270302 6.515808 2.260352 3.356433 3.554520 43 H 4.715017 6.956389 3.797846 2.586182 2.717096 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181894 6.613635 6.142416 0.000000 10 N 15.679419 14.228783 13.668344 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811026 15.411904 12 C 1.322275 2.198668 1.340933 7.190768 14.595188 13 C 3.609399 2.432196 1.454953 4.901676 12.349680 14 C 4.488274 2.864494 2.437875 3.775630 11.377367 15 C 4.915417 3.691502 3.263983 3.600048 10.978056 16 C 5.555317 4.180267 4.192462 4.007688 11.111515 17 C 6.122132 5.108223 5.111486 4.807746 11.350845 18 C 6.361738 5.763190 5.466691 5.079923 11.219785 19 C 5.576918 5.237805 4.670620 5.041884 11.449440 20 C 4.686544 4.161509 3.462299 4.531227 11.492451 21 C 5.775044 4.321932 3.753620 2.410103 9.955205 22 C 7.085041 5.388705 5.041790 1.300436 8.874856 23 C 9.194627 7.251430 7.177770 2.308172 7.766692 24 C 9.301476 7.561517 7.250265 1.377887 6.863526 25 C 10.628115 8.973850 8.577759 2.459862 5.388413 26 C 11.808458 10.036628 9.746817 3.743280 4.831439 27 C 13.042247 11.338139 10.981783 4.881285 3.509001 28 C 13.212301 11.681710 11.180705 5.072600 2.595985 29 C 12.179391 10.793770 10.188032 4.224933 3.509210 30 C 10.851713 9.419286 8.846508 2.838541 4.832665 31 C 14.573355 13.090202 12.553236 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564078 16.167334 33 H 2.153131 3.226282 2.128805 7.334095 14.511032 34 H 5.897585 4.200325 4.476098 4.094632 11.189364 35 H 7.399970 6.847005 6.547255 5.493310 10.938589 36 H 6.015443 4.867951 4.027130 2.570926 9.722685 37 H 10.054393 8.028673 8.069315 3.351734 7.732562 38 H 11.851672 9.951801 9.798137 4.099839 5.634579 39 H 13.955115 12.179494 11.888648 5.847275 3.488691 40 H 12.497592 11.269306 10.562845 4.858258 3.489141 41 H 10.071933 8.789763 8.115143 2.463265 5.650657 42 H 3.932036 3.305300 2.070213 4.945992 12.132904 43 H 4.146369 2.796727 2.086460 5.128210 12.457083 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058512 3.623003 1.516489 0.000000 15 C 4.629357 4.123037 2.682798 1.561079 0.000000 16 C 5.025368 5.057755 3.890811 2.586369 1.481427 17 C 5.716861 5.738413 4.980428 3.819997 2.454095 18 C 6.261077 5.853410 5.294537 4.365568 2.817835 19 C 5.704949 4.907221 4.481129 3.867744 2.423446 20 C 4.782429 3.852335 3.153296 2.666037 1.471744 21 C 5.471571 4.789675 2.596770 1.469710 1.577363 22 C 6.610538 6.175760 3.881266 2.616003 2.671819 23 C 8.507114 8.406371 6.082139 4.783873 4.869878 24 C 8.797279 8.378405 6.037026 4.829449 4.722900 25 C 10.196234 9.648313 7.316599 6.184805 5.963647 26 C 11.282797 10.874440 8.502483 7.332033 7.178455 27 C 12.574574 12.065856 9.706738 8.583213 8.357143 28 C 12.881172 12.164778 9.877796 8.846278 8.505121 29 C 11.952383 11.092081 8.887287 7.932187 7.518687 30 C 10.587281 9.787422 7.557500 6.560813 6.186073 31 C 14.280093 13.503421 11.240110 10.244280 9.867117 32 H 1.080355 3.137476 4.463972 4.873771 5.391554 33 H 3.152772 1.080372 2.872421 4.072039 4.445623 34 H 5.138626 5.500303 4.171086 2.766559 2.224155 35 H 7.323311 6.900863 6.326377 5.359046 3.800847 36 H 5.939383 4.879096 2.758615 2.181424 2.210491 37 H 9.279948 9.329144 7.023065 5.722469 5.843468 38 H 11.212698 10.992948 8.606629 7.387152 7.346634 39 H 13.428539 13.008448 10.625930 9.478763 9.294059 40 H 12.381007 11.369731 9.269428 8.414281 7.924124 41 H 9.909856 8.972020 6.838745 5.934316 5.485681 42 H 4.145095 2.665501 1.087020 2.177646 2.912368 43 H 3.901957 3.166177 1.093314 2.117246 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759160 2.369412 1.346167 0.000000 20 C 2.442393 2.733632 2.358309 1.332826 0.000000 21 C 2.635641 3.735145 4.064119 3.638571 2.650386 22 C 3.088359 4.139063 4.661218 4.591726 3.875059 23 C 4.716065 5.576902 6.322532 6.625153 6.135164 24 C 4.820086 5.567314 6.005812 6.185815 5.769715 25 C 6.075299 6.647292 6.897817 7.102136 6.835418 26 C 7.137094 7.689750 8.054135 8.375309 8.134548 27 C 8.345620 8.795320 9.026417 9.347102 9.197896 28 C 8.632258 8.989366 8.994903 9.218522 9.148798 29 C 7.789015 8.126775 7.985700 8.088067 8.024977 30 C 6.479282 6.917496 6.872406 6.948605 6.786141 31 C 9.998236 10.283465 10.205670 10.433428 10.432245 32 H 5.543520 6.153905 6.823984 6.425042 5.615826 33 H 5.554531 6.156416 6.029357 4.912868 3.903093 34 H 1.082996 2.110160 3.400585 3.841911 3.432889 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477742 4.391163 4.382835 3.706775 2.727245 37 H 5.538698 6.343006 7.178181 7.586832 7.140628 38 H 7.180062 7.801512 8.349787 8.741065 8.442045 39 H 9.202405 9.649149 9.952315 10.334977 10.190178 40 H 8.292358 8.546704 8.225788 8.240619 8.248822 41 H 5.942020 6.362070 6.168092 6.101345 5.931908 42 H 4.316169 5.255654 5.274907 4.260170 2.958730 43 H 4.670124 5.864185 6.283162 5.524251 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207824 4.267558 2.792429 29 C 6.488077 5.517787 4.956003 3.765229 2.422362 30 C 5.126157 4.131383 3.775036 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296889 7.325050 9.051809 9.462785 10.891212 33 H 5.004985 6.456947 8.791582 8.601683 9.775864 34 H 2.958140 3.053643 4.256821 4.663233 6.006557 35 H 4.883012 5.287770 6.704034 6.300426 7.007125 36 H 1.085502 2.132785 4.487669 3.915030 4.949395 37 H 4.931485 3.482849 1.080120 2.213148 2.946133 38 H 6.298780 4.843967 2.718301 2.735408 2.162882 39 H 8.231349 6.870268 5.065256 4.654263 3.406317 40 H 6.949006 6.155079 5.899678 4.635166 3.406709 41 H 4.468467 3.732832 4.043503 2.677251 2.147342 42 H 2.751395 4.143585 6.476909 6.201950 7.348851 43 H 3.087865 4.117740 6.093370 6.142551 7.422077 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914582 13.233852 13.614313 12.740355 11.365438 33 H 11.060211 12.182126 12.161571 11.015163 9.765917 34 H 6.922361 8.202346 8.661251 7.960859 6.634295 35 H 8.106136 8.962334 8.855080 7.870191 6.884386 36 H 6.273942 7.337941 7.316702 6.226634 4.934844 37 H 2.908708 4.244487 5.284228 5.315811 4.317780 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616938 9.731649 9.749171 8.657173 7.387699 43 H 8.526347 9.742085 9.984999 9.069869 7.752578 31 32 33 34 35 31 C 0.000000 32 H 15.026652 0.000000 33 H 13.451799 4.168978 0.000000 34 H 10.057331 5.527582 6.131650 0.000000 35 H 9.979528 7.853144 7.020200 4.186053 0.000000 36 H 8.635842 6.862489 4.858622 3.969164 5.131815 37 H 6.626497 9.746350 9.768492 4.951593 7.501942 38 H 4.586214 11.769996 11.276560 6.804391 8.461480 39 H 2.674239 14.047481 13.163687 8.978500 9.867979 40 H 2.674212 13.214398 11.194973 8.584227 8.048940 41 H 4.599808 10.737220 8.879299 6.247418 6.224181 42 H 11.057771 5.194288 2.568195 4.800132 6.248903 43 H 11.347499 4.809833 3.514346 4.755721 7.300273 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627838 2.240295 0.000000 39 H 8.339370 4.694284 2.459220 0.000000 40 H 6.545351 6.338979 4.959200 4.302043 0.000000 41 H 4.125790 4.793314 4.296659 4.958208 2.482235 42 H 2.485727 7.482176 8.852178 10.702952 8.919369 43 H 3.242406 6.968730 8.564214 10.616301 9.503334 41 42 43 41 H 0.000000 42 H 6.563724 0.000000 43 H 7.116017 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278200 0.0637803 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4433060285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000025 -0.000022 0.000014 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2029 743. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3181 1146. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000123 -0.000001022 2 9 0.000000214 0.000001387 -0.000000113 3 9 0.000000262 0.000001274 0.000001090 4 8 0.000000062 0.000000921 -0.000000764 5 1 0.000000208 0.000001222 -0.000000874 6 7 0.000000497 0.000002558 0.000000162 7 7 0.000000351 0.000001838 -0.000000502 8 7 0.000000288 0.000001615 -0.000000088 9 7 -0.000000053 -0.000000755 -0.000000099 10 7 -0.000000605 -0.000003638 0.000000584 11 6 0.000000406 0.000002413 -0.000000266 12 6 0.000000305 0.000001958 0.000000400 13 6 0.000000106 0.000000950 0.000000036 14 6 0.000000164 0.000000669 -0.000000186 15 6 0.000000145 0.000000965 0.000000296 16 6 0.000000184 0.000001052 -0.000000110 17 6 0.000000284 0.000001239 0.000000148 18 6 0.000000240 0.000001161 0.000000846 19 6 0.000000359 0.000001171 0.000001042 20 6 0.000000183 0.000001058 0.000000729 21 6 -0.000000015 0.000000248 0.000000035 22 6 -0.000000007 -0.000000158 -0.000000238 23 6 -0.000000160 -0.000000798 -0.000001031 24 6 -0.000000256 -0.000001052 -0.000000387 25 6 -0.000000274 -0.000001573 -0.000000223 26 6 -0.000000372 -0.000001962 -0.000000626 27 6 -0.000000443 -0.000002481 -0.000000361 28 6 -0.000000443 -0.000002666 0.000000173 29 6 -0.000000396 -0.000002278 0.000000635 30 6 -0.000000296 -0.000001792 0.000000378 31 6 -0.000000548 -0.000003197 0.000000453 32 1 0.000000451 0.000002781 -0.000000690 33 1 0.000000360 0.000001840 0.000000814 34 1 0.000000125 0.000000984 -0.000000586 35 1 0.000000256 0.000001111 0.000001020 36 1 -0.000000002 0.000000060 0.000000449 37 1 -0.000000259 -0.000001010 -0.000001368 38 1 -0.000000398 -0.000001927 -0.000001052 39 1 -0.000000526 -0.000002832 -0.000000695 40 1 -0.000000371 -0.000002370 0.000001066 41 1 -0.000000230 -0.000001434 0.000000685 42 1 0.000000204 0.000000837 0.000000493 43 1 0.000000117 0.000000732 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000028 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 74 DE= 1.32D-11 DEPred=-2.04D-11 R=-6.46D-01 Trust test=-6.46D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00164 0.00246 0.00267 0.00709 Eigenvalues --- 0.00993 0.01183 0.01378 0.01463 0.01626 Eigenvalues --- 0.01747 0.01837 0.01882 0.01985 0.02012 Eigenvalues --- 0.02059 0.02087 0.02111 0.02142 0.02151 Eigenvalues --- 0.02173 0.02190 0.02206 0.02248 0.02320 Eigenvalues --- 0.02414 0.02510 0.02543 0.02595 0.02691 Eigenvalues --- 0.03158 0.03420 0.03765 0.05097 0.05615 Eigenvalues --- 0.05858 0.05912 0.06568 0.06705 0.07334 Eigenvalues --- 0.07959 0.08262 0.08966 0.10139 0.11666 Eigenvalues --- 0.12704 0.13041 0.14093 0.14825 0.15545 Eigenvalues --- 0.15718 0.15962 0.15989 0.16011 0.16043 Eigenvalues --- 0.16316 0.16955 0.17669 0.18600 0.20790 Eigenvalues --- 0.21886 0.21973 0.22616 0.22723 0.23101 Eigenvalues --- 0.23526 0.23827 0.24118 0.24399 0.24702 Eigenvalues --- 0.25220 0.25952 0.27471 0.27650 0.28374 Eigenvalues --- 0.29488 0.30098 0.30995 0.31604 0.32508 Eigenvalues --- 0.32996 0.33226 0.34145 0.34568 0.34982 Eigenvalues --- 0.35004 0.35258 0.35294 0.35401 0.35436 Eigenvalues --- 0.35464 0.35482 0.35672 0.35940 0.36054 Eigenvalues --- 0.36483 0.37584 0.39002 0.39429 0.42426 Eigenvalues --- 0.42669 0.43731 0.44373 0.45504 0.45831 Eigenvalues --- 0.46371 0.47043 0.47814 0.48290 0.48803 Eigenvalues --- 0.50735 0.51259 0.51817 0.52156 0.53431 Eigenvalues --- 0.54309 0.55362 0.56929 0.58884 0.60513 Eigenvalues --- 0.63199 0.68244 1.29630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.67109581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35712 0.64288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 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-0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.207772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649417 5.299941 7.298004 2 9 0 -1.111991 7.918961 3.843920 3 9 0 3.887997 9.620493 3.884597 4 8 0 3.115864 5.624280 4.903877 5 1 0 3.257170 5.387582 3.965594 6 7 0 5.254046 7.458874 0.949406 7 7 0 4.347842 6.054543 2.457125 8 7 0 4.950355 7.089375 3.081314 9 7 0 2.054751 7.542581 8.479398 10 7 0 -0.391115 9.414559 15.446008 11 6 0 4.553218 6.322042 1.180073 12 6 0 5.482171 7.915848 2.169056 13 6 0 4.939616 7.173877 4.533771 14 6 0 3.540231 6.926826 5.063323 15 6 0 2.419411 8.004963 4.927828 16 6 0 1.063703 7.508202 4.596305 17 6 0 0.116909 8.358440 4.155741 18 6 0 0.344828 9.789823 4.256576 19 6 0 1.632297 10.179296 4.202687 20 6 0 2.658043 9.344000 4.365633 21 6 0 3.076235 7.577524 6.296752 22 6 0 2.297404 6.917380 7.365227 23 6 0 1.011326 5.521747 8.873288 24 6 0 1.324782 6.764745 9.351571 25 6 0 0.953791 7.318428 10.667676 26 6 0 0.291667 6.537815 11.624889 27 6 0 -0.057420 7.072031 12.854812 28 6 0 0.257860 8.405335 13.143957 29 6 0 0.922138 9.194922 12.199214 30 6 0 1.265566 8.649962 10.971028 31 6 0 -0.101660 8.964309 14.419098 32 1 0 4.184429 5.675242 0.397249 33 1 0 6.010472 8.819348 2.436989 34 1 0 0.834947 6.457410 4.724318 35 1 0 -0.487075 10.425591 4.554531 36 1 0 3.703382 8.371771 6.689400 37 1 0 0.448447 4.732492 9.349631 38 1 0 0.048447 5.501969 11.415261 39 1 0 -0.569363 6.464450 13.592349 40 1 0 1.163949 10.226355 12.429908 41 1 0 1.779479 9.252075 10.231409 42 1 0 5.326225 8.148733 4.819781 43 1 0 5.585208 6.391861 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943884 5.281737 0.000000 4 O 2.826218 4.925832 4.195812 0.000000 5 H 3.701014 5.050965 4.280425 0.977941 0.000000 6 N 7.613083 7.008303 3.892818 4.855450 4.168351 7 N 5.593303 5.933720 3.868480 2.772993 1.977342 8 N 5.646126 6.166183 2.860144 2.972137 2.558305 9 N 2.566987 5.626506 5.365697 4.194066 5.144342 10 N 9.353279 11.720278 12.329616 11.738895 12.701435 11 C 6.848784 6.460714 4.317031 4.052108 3.211244 12 C 6.916580 6.803539 2.896599 4.281348 3.817107 13 C 4.688073 6.136204 2.741033 2.421632 2.518789 14 C 3.348990 4.910646 2.960773 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480579 2.911772 16 C 3.538171 2.338471 3.597907 2.802700 3.115465 17 C 4.645085 1.341852 3.985900 4.126629 4.327054 18 C 5.577748 2.406809 3.566663 5.044738 5.286410 19 C 5.778355 3.573366 2.345554 4.841571 5.065269 20 C 5.096130 4.063997 1.349307 3.786241 4.021471 21 C 2.868048 4.865614 3.263613 2.399340 3.203573 22 C 1.743708 5.002673 4.685252 2.898314 3.849537 23 C 1.714024 5.962353 7.068380 4.493976 5.398822 24 C 2.543262 6.132234 6.679309 4.928552 5.885529 25 C 3.989095 7.154841 7.740751 6.384832 7.345177 26 C 4.700824 8.026288 9.074613 7.347287 8.293493 27 C 6.077147 9.111837 10.125499 8.682343 9.635459 28 C 6.764250 9.412956 10.019493 9.154309 10.116573 29 C 6.302513 8.693485 8.838002 8.413314 9.367001 30 C 4.986090 7.548696 7.618174 7.027708 7.980333 31 C 8.197795 10.674639 11.283778 10.585258 11.547747 32 H 7.361219 6.705660 5.273943 4.631859 3.698059 33 H 7.418524 7.315711 2.691153 4.967168 4.657717 34 H 2.937168 2.588783 4.475639 2.434940 2.754516 35 H 6.193830 2.679306 4.498694 6.012969 6.304582 36 H 3.745039 5.611560 3.075761 3.328960 4.064924 37 H 2.444074 6.549916 8.098744 5.260715 6.107857 38 H 4.422185 8.032040 9.402940 7.198759 8.112122 39 H 6.774795 9.871267 11.138632 9.475037 10.415201 40 H 7.130335 9.177317 8.989429 9.034943 9.971956 41 H 4.923531 7.137073 6.698030 6.582509 7.508550 42 H 5.270306 6.515806 2.260342 3.356432 3.554516 43 H 4.715027 6.956380 3.797841 2.586180 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181886 6.613645 6.142412 0.000000 10 N 15.679414 14.228792 13.668337 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411912 12 C 1.322275 2.198669 1.340933 7.190754 14.595173 13 C 3.609399 2.432194 1.454953 4.901669 12.349667 14 C 4.488268 2.864505 2.437874 3.775628 11.377365 15 C 4.915405 3.691526 3.263984 3.600058 10.978075 16 C 5.555293 4.180286 4.192455 4.007713 11.111559 17 C 6.122089 5.108232 5.111469 4.807792 11.350930 18 C 6.361690 5.763199 5.466674 5.079976 11.219886 19 C 5.576880 5.237820 4.670609 5.041923 11.449511 20 C 4.686527 4.161532 3.462297 4.531240 11.492479 21 C 5.775036 4.321943 3.753618 2.410103 9.955205 22 C 7.085033 5.388715 5.041789 1.300436 8.874856 23 C 9.194620 7.251439 7.177769 2.308172 7.766690 24 C 9.301468 7.561526 7.250261 1.377886 6.863525 25 C 10.628108 8.973859 8.577754 2.459862 5.388413 26 C 11.808449 10.036633 9.746807 3.743278 4.831439 27 C 13.042239 11.338144 10.981774 4.881284 3.509002 28 C 13.212295 11.681719 11.180699 5.072601 2.595986 29 C 12.179386 10.793782 10.188030 4.224935 3.509209 30 C 10.851708 9.419298 8.846507 2.838543 4.832665 31 C 14.573350 13.090211 12.553230 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167351 33 H 2.153131 3.226282 2.128805 7.334069 14.511002 34 H 5.897569 4.200346 4.476095 4.094648 11.189397 35 H 7.399919 6.847014 6.547239 5.493378 10.938723 36 H 6.015435 4.867959 4.027128 2.570921 9.722680 37 H 10.054388 8.028682 8.069316 3.351734 7.732557 38 H 11.851660 9.951801 9.798123 4.099835 5.634581 39 H 13.955106 12.179497 11.888636 5.847274 3.488692 40 H 12.497590 11.269321 10.562846 4.858261 3.489140 41 H 10.071930 8.789779 8.115145 2.463268 5.650657 42 H 3.932037 3.305301 2.070214 4.945984 12.132889 43 H 4.146373 2.796710 2.086458 5.128200 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058515 3.622993 1.516489 0.000000 15 C 4.629366 4.123016 2.682801 1.561081 0.000000 16 C 5.025369 5.057724 3.890808 2.586368 1.481426 17 C 5.716849 5.738365 4.980422 3.819995 2.454095 18 C 6.261064 5.853358 5.294534 4.365569 2.817836 19 C 5.704944 4.907176 4.481130 3.867747 2.423449 20 C 4.782438 3.852306 3.153297 2.666037 1.471744 21 C 5.471574 4.789662 2.596771 1.469709 1.577363 22 C 6.610541 6.175748 3.881264 2.616002 2.671822 23 C 8.507117 8.406361 6.082138 4.783873 4.869879 24 C 8.797283 8.378392 6.037020 4.829447 4.722907 25 C 10.196239 9.648299 7.316590 6.184803 5.963659 26 C 11.282799 10.874423 8.502467 7.332028 7.178470 27 C 12.574578 12.065839 9.706722 8.583209 8.357160 28 C 12.881178 12.164764 9.877785 8.846276 8.505138 29 C 11.952391 11.092069 8.887281 7.932187 7.518702 30 C 10.587288 9.787410 7.557496 6.560813 6.186085 31 C 14.280100 13.503406 11.240098 10.244278 9.867135 32 H 1.080355 3.137475 4.463970 4.873777 5.391571 33 H 3.152771 1.080372 2.872422 4.072022 4.445585 34 H 5.138632 5.500282 4.171085 2.766558 2.224154 35 H 7.323294 6.900811 6.326377 5.359050 3.800849 36 H 5.939385 4.879084 2.758615 2.181423 2.210489 37 H 9.279951 9.329136 7.023066 5.722470 5.843467 38 H 11.212696 10.992928 8.606608 7.387143 7.346647 39 H 13.428541 13.008430 10.625910 9.478757 9.294077 40 H 12.381017 11.369721 9.269426 8.414284 7.924138 41 H 9.909865 8.972011 6.838747 5.934319 5.485688 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901948 3.166188 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635642 3.735153 4.064132 3.638583 2.650385 22 C 3.088368 4.139084 4.661243 4.591745 3.875062 23 C 4.716072 5.576923 6.322557 6.625171 6.135165 24 C 4.820109 5.567358 6.005862 6.185849 5.769725 25 C 6.075331 6.647353 6.897886 7.102184 6.835434 26 C 7.137134 7.689824 8.054217 8.375366 8.134568 27 C 8.345663 8.795401 9.026509 9.347166 9.197921 28 C 8.632299 8.989444 8.994994 9.218586 9.148822 29 C 7.789049 8.126842 7.985781 8.088125 8.024997 30 C 6.479310 6.917553 6.872475 6.948654 6.786157 31 C 9.998279 10.283548 10.205768 10.433497 10.432272 32 H 5.543532 6.153904 6.823980 6.425048 5.615844 33 H 5.554483 6.156349 6.029282 4.912796 3.903038 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477744 4.391173 4.382851 3.706788 2.727243 37 H 5.538702 6.343021 7.178199 7.586845 7.140627 38 H 7.180103 7.801586 8.349868 8.741121 8.442064 39 H 9.202453 9.649236 9.952413 10.335045 10.190204 40 H 8.292390 8.546768 8.225866 8.240675 8.248842 41 H 5.942039 6.362113 6.168147 6.101385 5.931919 42 H 4.316169 5.255654 5.274911 4.260175 2.958734 43 H 4.670120 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101136 4.723534 3.020200 2.507348 1.401436 27 C 7.285841 5.975338 4.404331 3.778571 2.422153 28 C 7.450687 6.306146 5.207822 4.267558 2.792428 29 C 6.488079 5.517788 4.956001 3.765228 2.422362 30 C 5.126159 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726742 6.621630 5.705493 4.230374 32 H 6.296896 7.325058 9.051816 9.462795 10.891224 33 H 5.004962 6.456925 8.791563 8.601659 9.775837 34 H 2.958137 3.053646 4.256822 4.663246 6.006578 35 H 4.883031 5.287804 6.704070 6.300492 7.007217 36 H 1.085502 2.132785 4.487669 3.915026 4.949390 37 H 4.931485 3.482849 1.080120 2.213147 2.946131 38 H 6.298775 4.843962 2.718299 2.735406 2.162881 39 H 8.231346 6.870266 5.065255 4.654262 3.406316 40 H 6.949010 6.155082 5.899675 4.635166 3.406708 41 H 4.468471 3.732835 4.043501 2.677251 2.147342 42 H 2.751395 4.143583 6.476908 6.201943 7.348841 43 H 3.087868 4.117739 6.093370 6.142542 7.422062 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914592 13.233864 13.614328 12.740371 11.365453 33 H 11.060182 12.182096 12.161543 11.015137 9.765892 34 H 6.922391 8.202378 8.661280 7.960882 6.634313 35 H 8.106244 8.962456 8.855202 7.870298 6.884478 36 H 6.273934 7.337934 7.316698 6.226632 4.934843 37 H 2.908706 4.244483 5.284224 5.315806 4.317776 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874150 3.393409 2.147220 1.083366 42 H 8.616920 9.731631 9.749158 8.657166 7.387694 43 H 8.526321 9.742058 9.984978 9.069857 7.752570 31 32 33 34 35 31 C 0.000000 32 H 15.026669 0.000000 33 H 13.451770 4.168978 0.000000 34 H 10.057362 5.527598 6.131614 0.000000 35 H 9.979658 7.853137 7.020122 4.186051 0.000000 36 H 8.635838 6.862495 4.858599 3.969162 5.131839 37 H 6.626492 9.746357 9.768477 4.951590 7.501970 38 H 4.586215 11.770002 11.276529 6.804422 8.461586 39 H 2.674239 14.047493 13.163656 8.978536 9.868108 40 H 2.674211 13.214416 11.194949 8.584247 8.049045 41 H 4.599808 10.737236 8.879276 6.247428 6.224255 42 H 11.057757 5.194290 2.568193 4.800132 6.248911 43 H 11.347477 4.809820 3.514366 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627826 2.240295 0.000000 39 H 8.339361 4.694281 2.459222 0.000000 40 H 6.545352 6.338973 4.959200 4.302043 0.000000 41 H 4.125794 4.793310 4.296658 4.958209 2.482235 42 H 2.485727 7.482176 8.852155 10.702931 8.919365 43 H 3.242409 6.968734 8.564181 10.616268 9.503327 41 42 43 41 H 0.000000 42 H 6.563725 0.000000 43 H 7.116019 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423150997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000051 0.000035 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2723 80. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000044 -0.000000824 2 9 0.000000148 0.000001407 -0.000000125 3 9 0.000000247 0.000001214 0.000001019 4 8 0.000000020 0.000000850 -0.000000740 5 1 0.000000154 0.000001225 -0.000000900 6 7 0.000000351 0.000002331 0.000000316 7 7 0.000000227 0.000001985 -0.000000585 8 7 0.000000351 0.000001590 -0.000000077 9 7 -0.000000075 -0.000000756 -0.000000295 10 7 -0.000000616 -0.000003672 0.000000578 11 6 0.000000416 0.000002313 -0.000000617 12 6 0.000000395 0.000002217 0.000000634 13 6 0.000000254 0.000001032 0.000000094 14 6 0.000000175 0.000000866 -0.000000214 15 6 0.000000137 0.000000808 0.000000117 16 6 0.000000218 0.000000987 -0.000000155 17 6 0.000000354 0.000001330 0.000000215 18 6 0.000000236 0.000001137 0.000000774 19 6 0.000000197 0.000001153 0.000001224 20 6 0.000000278 0.000001051 0.000000795 21 6 0.000000169 0.000000271 0.000000243 22 6 -0.000000067 -0.000000098 -0.000000329 23 6 -0.000000239 -0.000000960 -0.000001072 24 6 -0.000000236 -0.000001098 -0.000000331 25 6 -0.000000224 -0.000001681 -0.000000304 26 6 -0.000000461 -0.000001966 -0.000000434 27 6 -0.000000451 -0.000002749 -0.000000635 28 6 -0.000000462 -0.000002459 0.000000316 29 6 -0.000000359 -0.000002314 0.000000586 30 6 -0.000000256 -0.000001554 0.000000487 31 6 -0.000000480 -0.000003189 0.000000344 32 1 0.000000425 0.000002742 -0.000000679 33 1 0.000000455 0.000001783 0.000000753 34 1 0.000000131 0.000000988 -0.000000631 35 1 0.000000261 0.000001106 0.000001010 36 1 -0.000000024 -0.000000004 0.000000408 37 1 -0.000000200 -0.000001055 -0.000001423 38 1 -0.000000457 -0.000001863 -0.000000944 39 1 -0.000000553 -0.000002838 -0.000000678 40 1 -0.000000366 -0.000002340 0.000001059 41 1 -0.000000268 -0.000001474 0.000000752 42 1 0.000000212 0.000000850 0.000000490 43 1 0.000000082 0.000000787 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000065 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 75 DE= -1.68D-11 DEPred=-1.21D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00179 0.00256 0.00278 0.00742 Eigenvalues --- 0.00999 0.01203 0.01358 0.01462 0.01619 Eigenvalues --- 0.01730 0.01837 0.01898 0.01973 0.02018 Eigenvalues --- 0.02058 0.02092 0.02113 0.02141 0.02150 Eigenvalues --- 0.02169 0.02190 0.02206 0.02237 0.02323 Eigenvalues --- 0.02405 0.02512 0.02558 0.02609 0.02716 Eigenvalues --- 0.03134 0.03471 0.03738 0.05093 0.05627 Eigenvalues --- 0.05840 0.05909 0.06609 0.06721 0.07339 Eigenvalues --- 0.08003 0.08335 0.09028 0.09971 0.11809 Eigenvalues --- 0.12686 0.13092 0.13935 0.14798 0.15576 Eigenvalues --- 0.15728 0.15954 0.15975 0.15999 0.16034 Eigenvalues --- 0.16319 0.16959 0.17629 0.18430 0.20754 Eigenvalues --- 0.21887 0.21979 0.22569 0.22654 0.23159 Eigenvalues --- 0.23618 0.23855 0.24134 0.24393 0.24678 Eigenvalues --- 0.25274 0.25968 0.27238 0.27735 0.28511 Eigenvalues --- 0.29852 0.30562 0.31052 0.31605 0.32546 Eigenvalues --- 0.33031 0.33125 0.34213 0.34596 0.34957 Eigenvalues --- 0.35011 0.35261 0.35307 0.35390 0.35433 Eigenvalues --- 0.35460 0.35488 0.35665 0.35944 0.36058 Eigenvalues --- 0.36339 0.37715 0.39131 0.39610 0.42432 Eigenvalues --- 0.42870 0.43858 0.44861 0.45829 0.45996 Eigenvalues --- 0.46639 0.47325 0.47960 0.48555 0.49149 Eigenvalues --- 0.50743 0.51286 0.52050 0.52168 0.53451 Eigenvalues --- 0.54399 0.55689 0.56936 0.58888 0.60608 Eigenvalues --- 0.63187 0.68271 1.29584 Eigenvalue 1 is 5.06D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50453 0.50261 0.48020 0.47828 0.06160 D83 D90 D4 D99 D76 1 0.06114 0.05969 -0.04993 -0.04749 -0.04170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.28019209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79659 0.20341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 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0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.764459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649437 5.299931 7.298010 2 9 0 -1.111994 7.918967 3.843943 3 9 0 3.887993 9.620490 3.884588 4 8 0 3.115867 5.624278 4.903875 5 1 0 3.257163 5.387584 3.965590 6 7 0 5.254052 7.458872 0.949402 7 7 0 4.347818 6.054558 2.457117 8 7 0 4.950353 7.089376 3.081309 9 7 0 2.054753 7.542578 8.479396 10 7 0 -0.391136 9.414571 15.445994 11 6 0 4.553200 6.322054 1.180065 12 6 0 5.482187 7.915839 2.169052 13 6 0 4.939619 7.173875 4.533766 14 6 0 3.540235 6.926824 5.063321 15 6 0 2.419415 8.004959 4.927830 16 6 0 1.063704 7.508201 4.596311 17 6 0 0.116908 8.358442 4.155759 18 6 0 0.344829 9.789824 4.256602 19 6 0 1.632298 10.179295 4.202706 20 6 0 2.658044 9.343998 4.365637 21 6 0 3.076242 7.577520 6.296752 22 6 0 2.297412 6.917375 7.365227 23 6 0 1.011344 5.521737 8.873293 24 6 0 1.324789 6.764740 9.351572 25 6 0 0.953792 7.318426 10.667674 26 6 0 0.291667 6.537815 11.624888 27 6 0 -0.057426 7.072035 12.854807 28 6 0 0.257850 8.405342 13.143949 29 6 0 0.922127 9.194926 12.199204 30 6 0 1.265561 8.649963 10.971021 31 6 0 -0.101676 8.964319 14.419086 32 1 0 4.184397 5.675264 0.397241 33 1 0 6.010510 8.819327 2.436985 34 1 0 0.834949 6.457408 4.724318 35 1 0 -0.487071 10.425591 4.554568 36 1 0 3.703389 8.371767 6.689399 37 1 0 0.448472 4.732478 9.349637 38 1 0 0.048449 5.501968 11.415264 39 1 0 -0.569369 6.464455 13.592346 40 1 0 1.163933 10.226361 12.429893 41 1 0 1.779474 9.252075 10.231402 42 1 0 5.326228 8.148732 4.819776 43 1 0 5.585211 6.391860 4.942421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139594 0.000000 3 F 5.943889 5.281733 0.000000 4 O 2.826216 4.925836 4.195812 0.000000 5 H 3.701012 5.050963 4.280420 0.977941 0.000000 6 N 7.613088 7.008324 3.892817 4.855454 4.168356 7 N 5.593297 5.933706 3.868460 2.772990 1.977340 8 N 5.646126 6.166189 2.860140 2.972138 2.558309 9 N 2.566986 5.626489 5.365701 4.194065 5.144340 10 N 9.353280 11.720241 12.329618 11.738895 12.701433 11 C 6.848783 6.460712 4.317015 4.052108 3.211245 12 C 6.916586 6.803565 2.896610 4.281353 3.817113 13 C 4.688071 6.136207 2.741035 2.421633 2.518793 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678015 3.695004 2.419714 2.480577 2.911766 16 C 3.538179 2.338472 3.597905 2.802701 3.115459 17 C 4.645091 1.341853 3.985898 4.126631 4.327050 18 C 5.577751 2.406809 3.566662 5.044739 5.286407 19 C 5.778356 3.573365 2.345554 4.841570 5.065265 20 C 5.096133 4.063997 1.349307 3.786241 4.021466 21 C 2.868048 4.865612 3.263618 2.399340 3.203571 22 C 1.743707 5.002667 4.685257 2.898313 3.849534 23 C 1.714024 5.962351 7.068385 4.493974 5.398819 24 C 2.543261 6.132220 6.679314 4.928551 5.885527 25 C 3.989095 7.154818 7.740755 6.384832 7.345175 26 C 4.700826 8.026266 9.074618 7.347289 8.293494 27 C 6.077148 9.111810 10.125502 8.682344 9.635458 28 C 6.764251 9.412924 10.019496 9.154310 10.116571 29 C 6.302513 8.693452 8.838004 8.413313 9.366997 30 C 4.986089 7.548667 7.618177 7.027707 7.980330 31 C 8.197796 10.674603 11.283780 10.585258 11.547745 32 H 7.361217 6.705648 5.273922 4.631858 3.698059 33 H 7.418535 7.315753 2.691188 4.967177 4.657726 34 H 2.937181 2.588784 4.475635 2.434940 2.754507 35 H 6.193830 2.679307 4.498694 6.012968 6.304578 36 H 3.745037 5.611556 3.075769 3.328960 4.064924 37 H 2.444073 6.549919 8.098749 5.260713 6.107853 38 H 4.422190 8.032024 9.402947 7.198763 8.112125 39 H 6.774797 9.871241 11.138635 9.475039 10.415201 40 H 7.130334 9.177279 8.989429 9.034941 9.971951 41 H 4.923529 7.137044 6.698032 6.582507 7.508545 42 H 5.270304 6.515807 2.260347 3.356432 3.554518 43 H 4.715021 6.956383 3.797843 2.586180 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613637 6.142413 0.000000 10 N 15.679417 14.228785 13.668339 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411906 12 C 1.322275 2.198668 1.340933 7.190763 14.595181 13 C 3.609399 2.432195 1.454953 4.901671 12.349671 14 C 4.488271 2.864497 2.437875 3.775629 11.377366 15 C 4.915412 3.691508 3.263983 3.600055 10.978068 16 C 5.555303 4.180267 4.192456 4.007706 11.111545 17 C 6.122108 5.108216 5.111474 4.807777 11.350900 18 C 6.361712 5.763184 5.466680 5.079956 11.219847 19 C 5.576898 5.237804 4.670613 5.041907 11.449481 20 C 4.686536 4.161514 3.462297 4.531235 11.492467 21 C 5.775040 4.321935 3.753619 2.410103 9.955204 22 C 7.085038 5.388707 5.041789 1.300436 8.874856 23 C 9.194625 7.251433 7.177769 2.308172 7.766692 24 C 9.301473 7.561520 7.250263 1.377887 6.863526 25 C 10.628112 8.973852 8.577756 2.459862 5.388414 26 C 11.808455 10.036629 9.746811 3.743279 4.831439 27 C 13.042244 11.338139 10.981777 4.881284 3.509001 28 C 13.212298 11.681712 11.180701 5.072601 2.595985 29 C 12.179389 10.793773 10.188030 4.224934 3.509210 30 C 10.851711 9.419289 8.846507 2.838542 4.832665 31 C 14.573353 13.090204 12.553232 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564081 16.167341 33 H 2.153130 3.226282 2.128805 7.334086 14.511020 34 H 5.897576 4.200326 4.476094 4.094646 11.189390 35 H 7.399942 6.846999 6.547244 5.493352 10.938671 36 H 6.015439 4.867953 4.027129 2.570923 9.722681 37 H 10.054391 8.028676 8.069315 3.351734 7.732562 38 H 11.851669 9.951801 9.798130 4.099838 5.634579 39 H 13.955111 12.179494 11.888640 5.847275 3.488691 40 H 12.497590 11.269310 10.562845 4.858259 3.489141 41 H 10.071931 8.789768 8.115145 2.463267 5.650657 42 H 3.932037 3.305300 2.070214 4.945987 12.132894 43 H 4.146370 2.796721 2.086459 5.128204 12.457068 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622999 1.516489 0.000000 15 C 4.629358 4.123030 2.682800 1.561080 0.000000 16 C 5.025362 5.057741 3.890809 2.586368 1.481427 17 C 5.716845 5.738390 4.980424 3.819996 2.454095 18 C 6.261062 5.853386 5.294535 4.365568 2.817835 19 C 5.704940 4.907202 4.481130 3.867745 2.423447 20 C 4.782429 3.852324 3.153297 2.666036 1.471744 21 C 5.471571 4.789670 2.596771 1.469709 1.577363 22 C 6.610538 6.175756 3.881265 2.616002 2.671821 23 C 8.507115 8.406367 6.082137 4.783873 4.869880 24 C 8.797280 8.378400 6.037022 4.829448 4.722906 25 C 10.196235 9.648307 7.316593 6.184804 5.963655 26 C 11.282798 10.874432 8.502472 7.332031 7.178468 27 C 12.574575 12.065848 9.706727 8.583210 8.357156 28 C 12.881174 12.164772 9.877789 8.846276 8.505132 29 C 11.952385 11.092076 8.887284 7.932187 7.518694 30 C 10.587283 9.787417 7.557499 6.560813 6.186078 31 C 14.280095 13.503414 11.240102 10.244278 9.867128 32 H 1.080356 3.137476 4.463972 4.873772 5.391557 33 H 3.152772 1.080372 2.872422 4.072034 4.445612 34 H 5.138622 5.500293 4.171085 2.766559 2.224155 35 H 7.323293 6.900839 6.326377 5.359048 3.800848 36 H 5.939383 4.879091 2.758616 2.181424 2.210489 37 H 9.279949 9.329141 7.023064 5.722470 5.843469 38 H 11.212699 10.992940 8.606615 7.387148 7.346649 39 H 13.428540 13.008439 10.625915 9.478760 9.294074 40 H 12.381009 11.369727 9.269428 8.414282 7.924128 41 H 9.909858 8.972018 6.838748 5.934318 5.485681 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901954 3.166181 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735150 4.064126 3.638577 2.650385 22 C 3.088367 4.139077 4.661234 4.591736 3.875061 23 C 4.716074 5.576920 6.322551 6.625165 6.135166 24 C 4.820104 5.567345 6.005845 6.185836 5.769722 25 C 6.075322 6.647334 6.897861 7.102165 6.835429 26 C 7.137127 7.689805 8.054193 8.375348 8.134564 27 C 8.345654 8.795378 9.026479 9.347144 9.197913 28 C 8.632287 8.989417 8.994959 9.218560 9.148812 29 C 7.789035 8.126813 7.985744 8.088096 8.024986 30 C 6.479298 6.917528 6.872442 6.948629 6.786148 31 C 9.998265 10.283519 10.205730 10.433469 10.432261 32 H 5.543516 6.153891 6.823969 6.425035 5.615828 33 H 5.554514 6.156390 6.029329 4.912843 3.903076 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391168 4.382843 3.706780 2.727242 37 H 5.538706 6.343022 7.178197 7.586842 7.140629 38 H 7.180100 7.801574 8.349851 8.741108 8.442063 39 H 9.202444 9.649214 9.952384 10.335023 10.190197 40 H 8.292373 8.546735 8.225825 8.240643 8.248828 41 H 5.942026 6.362086 6.168113 6.101359 5.931908 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101137 4.723535 3.020202 2.507349 1.401436 27 C 7.285841 5.975339 4.404333 3.778572 2.422153 28 C 7.450686 6.306146 5.207824 4.267558 2.792429 29 C 6.488077 5.517787 4.956003 3.765229 2.422362 30 C 5.126158 4.131383 3.775035 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296890 7.325052 9.051812 9.462789 10.891216 33 H 5.004979 6.456941 8.791576 8.601675 9.775854 34 H 2.958141 3.053649 4.256828 4.663248 6.006576 35 H 4.883023 5.287791 6.704060 6.300469 7.007184 36 H 1.085502 2.132785 4.487669 3.915027 4.949392 37 H 4.931485 3.482849 1.080120 2.213148 2.946133 38 H 6.298779 4.843967 2.718304 2.735409 2.162882 39 H 8.231347 6.870267 5.065257 4.654263 3.406316 40 H 6.949008 6.155080 5.899676 4.635166 3.406709 41 H 4.468469 3.732833 4.043501 2.677251 2.147342 42 H 2.751396 4.143584 6.476907 6.201945 7.348844 43 H 3.087868 4.117739 6.093367 6.142544 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914587 13.233858 13.614318 12.740359 11.365442 33 H 11.060199 12.182113 12.161560 11.015154 9.765910 34 H 6.922390 8.202375 8.661274 7.960875 6.634307 35 H 8.106211 8.962416 8.855155 7.870250 6.884435 36 H 6.273936 7.337935 7.316698 6.226632 4.934844 37 H 2.908710 4.244488 5.284228 5.315809 4.317778 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616925 9.731636 9.749162 8.657169 7.387697 43 H 8.526328 9.742065 9.984986 9.069863 7.752575 31 32 33 34 35 31 C 0.000000 32 H 15.026658 0.000000 33 H 13.451788 4.168978 0.000000 34 H 10.057356 5.527581 6.131638 0.000000 35 H 9.979608 7.853127 7.020171 4.186052 0.000000 36 H 8.635838 6.862489 4.858615 3.969164 5.131827 37 H 6.626496 9.746352 9.768488 4.951599 7.501965 38 H 4.586214 11.770002 11.276548 6.804426 8.461560 39 H 2.674239 14.047487 13.163673 8.978534 9.868069 40 H 2.674212 13.214402 11.194966 8.584238 8.048991 41 H 4.599808 10.737223 8.879295 6.247421 6.224211 42 H 11.057762 5.194289 2.568196 4.800133 6.248909 43 H 11.347485 4.809829 3.514354 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627830 2.240301 0.000000 39 H 8.339363 4.694286 2.459220 0.000000 40 H 6.545352 6.338976 4.959200 4.302043 0.000000 41 H 4.125794 4.793311 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852162 10.702936 8.919368 43 H 3.242410 6.968729 8.564189 10.616276 9.503333 41 42 43 41 H 0.000000 42 H 6.563728 0.000000 43 H 7.116023 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637802 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426696102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000015 -0.000010 0.000007 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 740 627. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000195 -0.000001152 2 9 0.000000238 0.000001414 -0.000000130 3 9 0.000000179 0.000001277 0.000001047 4 8 0.000000149 0.000000797 -0.000000827 5 1 0.000000170 0.000001268 -0.000000824 6 7 0.000000413 0.000002575 0.000000163 7 7 0.000000469 0.000001782 -0.000000480 8 7 0.000000237 0.000001610 0.000000062 9 7 -0.000000096 -0.000000636 0.000000107 10 7 -0.000000610 -0.000003615 0.000000687 11 6 0.000000398 0.000002402 -0.000000367 12 6 0.000000327 0.000001980 0.000000332 13 6 0.000000216 0.000000974 -0.000000012 14 6 0.000000049 0.000000755 -0.000000098 15 6 0.000000126 0.000000959 0.000000104 16 6 0.000000249 0.000001023 -0.000000033 17 6 0.000000139 0.000001135 0.000000200 18 6 0.000000211 0.000001218 0.000000781 19 6 0.000000409 0.000001291 0.000000992 20 6 0.000000366 0.000001002 0.000000863 21 6 0.000000050 0.000000216 0.000000027 22 6 -0.000000071 -0.000000244 -0.000000317 23 6 -0.000000232 -0.000000807 -0.000000933 24 6 -0.000000168 -0.000000996 -0.000000460 25 6 -0.000000326 -0.000001602 -0.000000185 26 6 -0.000000393 -0.000002040 -0.000000611 27 6 -0.000000454 -0.000002338 -0.000000261 28 6 -0.000000487 -0.000002676 0.000000299 29 6 -0.000000413 -0.000002309 0.000000683 30 6 -0.000000287 -0.000001715 0.000000396 31 6 -0.000000480 -0.000003314 0.000000112 32 1 0.000000483 0.000002762 -0.000000663 33 1 0.000000311 0.000001881 0.000000866 34 1 0.000000139 0.000001003 -0.000000561 35 1 0.000000196 0.000001099 0.000001014 36 1 0.000000053 0.000000060 0.000000466 37 1 -0.000000304 -0.000000999 -0.000001350 38 1 -0.000000380 -0.000001923 -0.000001128 39 1 -0.000000524 -0.000002836 -0.000000732 40 1 -0.000000340 -0.000002395 0.000001050 41 1 -0.000000197 -0.000001415 0.000000669 42 1 0.000000163 0.000000791 0.000000480 43 1 0.000000104 0.000000781 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001070 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 0.000000061 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 76 DE= -5.00D-12 DEPred=-9.76D-12 R= 5.12D-01 Trust test= 5.12D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00177 0.00213 0.00332 0.00729 Eigenvalues --- 0.00998 0.01207 0.01414 0.01464 0.01662 Eigenvalues --- 0.01754 0.01838 0.01935 0.01996 0.02019 Eigenvalues --- 0.02062 0.02097 0.02125 0.02142 0.02152 Eigenvalues --- 0.02173 0.02191 0.02206 0.02251 0.02339 Eigenvalues --- 0.02411 0.02513 0.02542 0.02611 0.02785 Eigenvalues --- 0.03143 0.03462 0.03829 0.05139 0.05642 Eigenvalues --- 0.05904 0.05920 0.06694 0.06711 0.07341 Eigenvalues --- 0.08073 0.08320 0.09029 0.10015 0.11858 Eigenvalues --- 0.12618 0.13126 0.14067 0.14945 0.15548 Eigenvalues --- 0.15734 0.15962 0.15989 0.16005 0.16041 Eigenvalues --- 0.16303 0.17002 0.17668 0.18575 0.20784 Eigenvalues --- 0.21900 0.22023 0.22590 0.22775 0.23313 Eigenvalues --- 0.23581 0.23832 0.24102 0.24420 0.24704 Eigenvalues --- 0.25274 0.25980 0.27389 0.27701 0.28360 Eigenvalues --- 0.29542 0.30443 0.31033 0.31617 0.32520 Eigenvalues --- 0.32931 0.33189 0.34171 0.34576 0.34985 Eigenvalues --- 0.35017 0.35245 0.35303 0.35390 0.35434 Eigenvalues --- 0.35464 0.35486 0.35665 0.35944 0.36060 Eigenvalues --- 0.36338 0.37851 0.39018 0.39489 0.42425 Eigenvalues --- 0.42879 0.43571 0.45079 0.45842 0.46049 Eigenvalues --- 0.46694 0.47336 0.47750 0.48434 0.49156 Eigenvalues --- 0.50522 0.51287 0.51907 0.52143 0.53441 Eigenvalues --- 0.54418 0.55344 0.56961 0.58864 0.60394 Eigenvalues --- 0.63204 0.68298 1.29625 Eigenvalue 1 is 5.21D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50457 0.50223 0.48103 0.47870 0.06184 D83 D90 D4 D99 D84 1 0.06182 0.05951 -0.05066 -0.04768 0.03925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-7.74094271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011825 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000678 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-4.509751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649420 5.299951 7.298005 2 9 0 -1.112001 7.918849 3.843868 3 9 0 3.887939 9.620519 3.884591 4 8 0 3.115899 5.624292 4.903895 5 1 0 3.257226 5.387582 3.965618 6 7 0 5.254042 7.458891 0.949412 7 7 0 4.347901 6.054539 2.457149 8 7 0 4.950364 7.089409 3.081325 9 7 0 2.054743 7.542592 8.479399 10 7 0 -0.391044 9.414549 15.446042 11 6 0 4.553267 6.322029 1.180094 12 6 0 5.482143 7.915894 2.169056 13 6 0 4.939616 7.173930 4.533781 14 6 0 3.540234 6.926849 5.063329 15 6 0 2.419385 8.004956 4.927816 16 6 0 1.063694 7.508156 4.596283 17 6 0 0.116883 8.358364 4.155698 18 6 0 0.344762 9.789754 4.256519 19 6 0 1.632221 10.179264 4.202647 20 6 0 2.657986 9.343995 4.365613 21 6 0 3.076212 7.577548 6.296747 22 6 0 2.297396 6.917394 7.365227 23 6 0 1.011334 5.521751 8.873291 24 6 0 1.324780 6.764752 9.351575 25 6 0 0.953795 7.318433 10.667683 26 6 0 0.291498 6.537878 11.624824 27 6 0 -0.057572 7.072090 12.854754 28 6 0 0.257896 8.405334 13.143977 29 6 0 0.922339 9.194863 12.199303 30 6 0 1.265749 8.649908 10.971110 31 6 0 -0.101606 8.964303 14.419125 32 1 0 4.184510 5.675199 0.397280 33 1 0 6.010405 8.819421 2.436976 34 1 0 0.834964 6.457359 4.724304 35 1 0 -0.487165 10.425502 4.554453 36 1 0 3.703336 8.371816 6.689391 37 1 0 0.448478 4.732481 9.349638 38 1 0 0.048115 5.502084 11.415134 39 1 0 -0.569649 6.464555 13.592235 40 1 0 1.164292 10.226250 12.430055 41 1 0 1.779789 9.251977 10.231546 42 1 0 5.326197 8.148801 4.819781 43 1 0 5.585225 6.391937 4.942451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139566 0.000000 3 F 5.943876 5.281736 0.000000 4 O 2.826220 4.925829 4.195814 0.000000 5 H 3.701016 5.050968 4.280435 0.977941 0.000000 6 N 7.613077 7.008277 3.892833 4.855445 4.168344 7 N 5.593307 5.933732 3.868509 2.772996 1.977343 8 N 5.646130 6.166175 2.860157 2.972136 2.558302 9 N 2.566986 5.626543 5.365692 4.194063 5.144342 10 N 9.353284 11.720381 12.329609 11.738891 12.701435 11 C 6.848782 6.460712 4.317060 4.052106 3.211240 12 C 6.916577 6.803510 2.896601 4.281343 3.817101 13 C 4.688083 6.136200 2.741034 2.421633 2.518787 14 C 3.348993 4.910646 2.960773 1.379180 1.911651 15 C 3.678001 3.695003 2.419713 2.480578 2.911778 16 C 3.538156 2.338471 3.597907 2.802698 3.115470 17 C 4.645068 1.341852 3.985900 4.126627 4.327058 18 C 5.577732 2.406808 3.566661 5.044737 5.286415 19 C 5.778341 3.573367 2.345553 4.841572 5.065278 20 C 5.096118 4.063996 1.349308 3.786242 4.021478 21 C 2.868048 4.865618 3.263606 2.399338 3.203573 22 C 1.743707 5.002686 4.685246 2.898313 3.849537 23 C 1.714023 5.962359 7.068372 4.493976 5.398823 24 C 2.543262 6.132265 6.679304 4.928551 5.885531 25 C 3.989097 7.154891 7.740745 6.384830 7.345178 26 C 4.700828 8.026218 9.074595 7.347297 8.293501 27 C 6.077150 9.111799 10.125480 8.682350 9.635465 28 C 6.764254 9.413040 10.019486 9.154307 10.116575 29 C 6.302516 8.693679 8.838008 8.413303 9.366998 30 C 4.986092 7.548889 7.618183 7.027696 7.980330 31 C 8.197800 10.674734 11.283771 10.585255 11.547748 32 H 7.361216 6.705667 5.273978 4.631857 3.698057 33 H 7.418521 7.315671 2.691136 4.967162 4.657710 34 H 2.937153 2.588782 4.475639 2.434937 2.754520 35 H 6.193815 2.679302 4.498694 6.012969 6.304587 36 H 3.745041 5.611564 3.075750 3.328959 4.064923 37 H 2.444071 6.549927 8.098736 5.260712 6.107855 38 H 4.422193 8.031855 9.402916 7.198782 8.112138 39 H 6.774799 9.871159 11.138606 9.475050 10.415210 40 H 7.130337 9.177594 8.989444 9.034925 9.971949 41 H 4.923532 7.137374 6.698055 6.582488 7.508543 42 H 5.270315 6.515803 2.260337 3.356432 3.554513 43 H 4.715043 6.956378 3.797840 2.586182 2.717079 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181884 6.613650 6.142410 0.000000 10 N 15.679409 14.228794 13.668326 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811035 15.411916 12 C 1.322275 2.198669 1.340933 7.190748 14.595158 13 C 3.609400 2.432193 1.454953 4.901663 12.349645 14 C 4.488264 2.864511 2.437875 3.775627 11.377360 15 C 4.915401 3.691544 3.263987 3.600068 10.978093 16 C 5.555277 4.180300 4.192452 4.007737 11.111609 17 C 6.122069 5.108247 5.111464 4.807825 11.351008 18 C 6.361675 5.763218 5.466673 5.080009 11.219965 19 C 5.576877 5.237846 4.670614 5.041942 11.449556 20 C 4.686528 4.161558 3.462304 4.531247 11.492496 21 C 5.775033 4.321951 3.753620 2.410102 9.955201 22 C 7.085030 5.388721 5.041789 1.300436 8.874856 23 C 9.194615 7.251443 7.177770 2.308171 7.766698 24 C 9.301466 7.561532 7.250262 1.377887 6.863527 25 C 10.628106 8.973864 8.577753 2.459861 5.388414 26 C 11.808452 10.036647 9.746825 3.743285 4.831439 27 C 13.042239 11.338156 10.981786 4.881288 3.509001 28 C 13.212291 11.681724 11.180693 5.072600 2.595985 29 C 12.179379 10.793779 10.188005 4.224928 3.509209 30 C 10.851702 9.419296 8.846483 2.838535 4.832665 31 C 14.573345 13.090214 12.553220 6.476993 1.158039 32 H 2.151814 2.100871 3.128997 8.564095 16.167365 33 H 2.153131 3.226282 2.128805 7.334060 14.510979 34 H 5.897552 4.200355 4.476090 4.094671 11.189447 35 H 7.399902 6.847033 6.547239 5.493421 10.938829 36 H 6.015436 4.867967 4.027131 2.570914 9.722663 37 H 10.054379 8.028682 8.069314 3.351734 7.732573 38 H 11.851671 9.951827 9.798164 4.099850 5.634577 39 H 13.955108 12.179514 11.888659 5.847280 3.488691 40 H 12.497579 11.269312 10.562806 4.858251 3.489141 41 H 10.071921 8.789769 8.115103 2.463252 5.650656 42 H 3.932040 3.305302 2.070215 4.945979 12.132864 43 H 4.146376 2.796701 2.086458 5.128188 12.457021 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537080 0.000000 14 C 4.058517 3.622988 1.516489 0.000000 15 C 4.629376 4.123006 2.682803 1.561083 0.000000 16 C 5.025372 5.057704 3.890807 2.586368 1.481426 17 C 5.716851 5.738340 4.980420 3.819995 2.454095 18 C 6.261073 5.853336 5.294534 4.365571 2.817837 19 C 5.704963 4.907162 4.481132 3.867750 2.423450 20 C 4.782458 3.852298 3.153299 2.666039 1.471743 21 C 5.471578 4.789657 2.596773 1.469709 1.577362 22 C 6.610543 6.175743 3.881265 2.616002 2.671824 23 C 8.507116 8.406357 6.082141 4.783874 4.869876 24 C 8.797286 8.378388 6.037019 4.829448 4.722913 25 C 10.196243 9.648293 7.316584 6.184803 5.963668 26 C 11.282804 10.874433 8.502497 7.332040 7.178450 27 C 12.574582 12.065844 9.706742 8.583216 8.357146 28 C 12.881184 12.164753 9.877770 8.846272 8.505154 29 C 11.952397 11.092044 8.887232 7.932174 7.518746 30 C 10.587294 9.787386 7.557447 6.560799 6.186133 31 C 14.280105 13.503393 11.240079 10.244273 9.867152 32 H 1.080356 3.137476 4.463970 4.873781 5.391586 33 H 3.152772 1.080371 2.872424 4.072014 4.445566 34 H 5.138630 5.500263 4.171084 2.766559 2.224155 35 H 7.323302 6.900789 6.326381 5.359055 3.800852 36 H 5.939391 4.879083 2.758617 2.181423 2.210489 37 H 9.279947 9.329130 7.023067 5.722469 5.843464 38 H 11.212705 10.992957 8.606675 7.387170 7.346604 39 H 13.428546 13.008444 10.625949 9.478771 9.294047 40 H 12.381023 11.369683 9.269351 8.414261 7.924203 41 H 9.909872 8.971972 6.838662 5.934294 5.485771 42 H 4.145098 2.665504 1.087020 2.177646 2.912373 43 H 3.901943 3.166196 1.093314 2.117246 3.553110 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759164 2.369415 1.346169 0.000000 20 C 2.442392 2.733631 2.358306 1.332827 0.000000 21 C 2.635644 3.735156 4.064136 3.638584 2.650382 22 C 3.088376 4.139095 4.661254 4.591749 3.875061 23 C 4.716073 5.576926 6.322559 6.625168 6.135159 24 C 4.820126 5.567383 6.005886 6.185861 5.769727 25 C 6.075357 6.647392 6.897925 7.102204 6.835441 26 C 7.137095 7.689766 8.054157 8.375318 8.134538 27 C 8.345641 8.795368 9.026472 9.347132 9.197897 28 C 8.632341 8.989508 8.995058 9.218622 9.148836 29 C 7.789151 8.126996 7.985944 8.088231 8.025049 30 C 6.479417 6.917712 6.872642 6.948765 6.786212 31 C 9.998326 10.283620 10.205840 10.433538 10.432288 32 H 5.543542 6.153916 6.823999 6.425076 5.615871 33 H 5.554455 6.156312 6.029245 4.912765 3.903015 34 H 1.082996 2.110159 3.400584 3.841915 3.432890 35 H 3.304212 2.190191 1.088596 2.162451 3.331260 36 H 3.477745 4.391176 4.382857 3.706789 2.727239 37 H 5.538704 6.343027 7.178205 7.586844 7.140622 38 H 7.180004 7.801441 8.349723 8.741017 8.442005 39 H 9.202395 9.649149 9.952320 10.334973 10.190160 40 H 8.292535 8.546991 8.226108 8.240838 8.248923 41 H 5.942212 6.362368 6.168423 6.101578 5.932020 42 H 4.316168 5.255652 5.274911 4.260176 2.958734 43 H 4.670120 5.864178 6.283161 5.524255 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587801 2.539925 1.475240 0.000000 26 C 6.101144 4.723540 3.020201 2.507351 1.401436 27 C 7.285845 5.975342 4.404334 3.778573 2.422153 28 C 7.450685 6.306147 5.207829 4.267560 2.792430 29 C 6.488069 5.517784 4.956010 3.765230 2.422363 30 C 5.126149 4.131379 3.775042 2.485999 1.400789 31 C 8.831457 7.726741 6.621637 5.705494 4.230376 32 H 6.296902 7.325062 9.051816 9.462800 10.891231 33 H 5.004954 6.456918 8.791558 8.601652 9.775827 34 H 2.958140 3.053656 4.256826 4.663266 6.006606 35 H 4.883041 5.287821 6.704076 6.300525 7.007269 36 H 1.085502 2.132783 4.487668 3.915023 4.949384 37 H 4.931484 3.482848 1.080120 2.213150 2.946138 38 H 6.298794 4.843978 2.718298 2.735412 2.162883 39 H 8.231355 6.870273 5.065256 4.654265 3.406317 40 H 6.948995 6.155074 5.899685 4.635166 3.406709 41 H 4.468452 3.732824 4.043510 2.677251 2.147342 42 H 2.751398 4.143584 6.476911 6.201942 7.348834 43 H 3.087869 4.117738 6.093374 6.142537 7.422049 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722541 32 H 11.914593 13.233867 13.614340 12.740390 11.365472 33 H 11.060194 12.182101 12.161525 11.015098 9.765856 34 H 6.922357 8.202361 8.661323 7.960978 6.634413 35 H 8.106176 8.962417 8.855288 7.870509 6.884689 36 H 6.273952 7.337943 7.316684 6.226595 4.934804 37 H 2.908706 4.244490 5.284239 5.315824 4.317792 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394491 3.874148 3.393409 2.147220 1.083366 42 H 8.616953 9.731652 9.749140 8.657110 7.387638 43 H 8.526368 9.742089 9.984950 9.069773 7.752485 31 32 33 34 35 31 C 0.000000 32 H 15.026681 0.000000 33 H 13.451749 4.168979 0.000000 34 H 10.057410 5.527601 6.131589 0.000000 35 H 9.979755 7.853153 7.020087 4.186052 0.000000 36 H 8.635822 6.862502 4.858595 3.969164 5.131850 37 H 6.626507 9.746352 9.768469 4.951595 7.501981 38 H 4.586212 11.769998 11.276566 6.804329 8.461413 39 H 2.674238 14.047490 13.163674 8.978485 9.867999 40 H 2.674212 13.214442 11.194892 8.584381 8.049355 41 H 4.599807 10.737263 8.879219 6.247583 6.224598 42 H 11.057734 5.194292 2.568196 4.800132 6.248916 43 H 11.347442 4.809813 3.514379 4.755718 7.300281 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627869 2.240279 0.000000 39 H 8.339383 4.694283 2.459218 0.000000 40 H 6.545296 6.338994 4.959200 4.302042 0.000000 41 H 4.125721 4.793328 4.296659 4.958207 2.482235 42 H 2.485730 7.482178 8.852228 10.702973 8.919278 43 H 3.242410 6.968734 8.564289 10.616332 9.503200 41 42 43 41 H 0.000000 42 H 6.563627 0.000000 43 H 7.115876 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278171 0.0637798 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4411176246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000083 -0.000069 0.000045 Rot= 1.000000 0.000001 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2384 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3311 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000000156 -0.000000982 2 9 0.000000191 0.000001350 -0.000000174 3 9 0.000000347 0.000001134 0.000001001 4 8 0.000000197 0.000000662 -0.000000854 5 1 0.000000146 0.000001175 -0.000000958 6 7 0.000000441 0.000002391 0.000000194 7 7 0.000000192 0.000001895 -0.000000388 8 7 0.000000069 0.000001533 -0.000000009 9 7 -0.000000119 -0.000000666 -0.000000088 10 7 -0.000000632 -0.000003683 0.000000513 11 6 0.000000372 0.000002475 -0.000000369 12 6 0.000000607 0.000002013 0.000000548 13 6 0.000000172 0.000000878 0.000000214 14 6 -0.000000147 0.000001384 -0.000000202 15 6 0.000000074 0.000000514 0.000000035 16 6 0.000000004 0.000001060 -0.000000140 17 6 0.000000435 0.000001340 0.000000226 18 6 0.000000249 0.000001128 0.000000943 19 6 0.000000005 0.000001096 0.000001005 20 6 0.000000539 0.000001258 0.000000640 21 6 0.000000394 0.000000158 0.000000490 22 6 -0.000000269 -0.000000126 -0.000000446 23 6 -0.000000256 -0.000000815 -0.000000759 24 6 -0.000000284 -0.000001082 -0.000000518 25 6 -0.000000291 -0.000001626 -0.000000103 26 6 -0.000000396 -0.000002006 -0.000000662 27 6 -0.000000454 -0.000002501 -0.000000397 28 6 -0.000000452 -0.000002821 0.000000051 29 6 -0.000000364 -0.000002196 0.000000541 30 6 -0.000000235 -0.000001826 0.000000353 31 6 -0.000000543 -0.000003024 0.000000720 32 1 0.000000447 0.000002835 -0.000000709 33 1 0.000000320 0.000001914 0.000000792 34 1 0.000000182 0.000001012 -0.000000619 35 1 0.000000317 0.000001128 0.000001062 36 1 0.000000098 0.000000121 0.000000388 37 1 -0.000000310 -0.000001056 -0.000001338 38 1 -0.000000362 -0.000001956 -0.000001135 39 1 -0.000000534 -0.000002860 -0.000000687 40 1 -0.000000372 -0.000002349 0.000001044 41 1 -0.000000213 -0.000001353 0.000000657 42 1 0.000000185 0.000000883 0.000000431 43 1 0.000000139 0.000000765 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000083 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 77 DE= 8.05D-11 DEPred=-4.51D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 3.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00166 0.00224 0.00276 0.00717 Eigenvalues --- 0.00984 0.01137 0.01380 0.01487 0.01645 Eigenvalues --- 0.01767 0.01832 0.01909 0.01979 0.02016 Eigenvalues --- 0.02061 0.02091 0.02113 0.02141 0.02150 Eigenvalues --- 0.02173 0.02191 0.02206 0.02251 0.02321 Eigenvalues --- 0.02419 0.02511 0.02544 0.02615 0.02763 Eigenvalues --- 0.03107 0.03437 0.03811 0.05125 0.05619 Eigenvalues --- 0.05898 0.05927 0.06570 0.06710 0.07348 Eigenvalues --- 0.07977 0.08377 0.09010 0.10129 0.11899 Eigenvalues --- 0.12636 0.13107 0.14004 0.14874 0.15535 Eigenvalues --- 0.15731 0.15959 0.15993 0.16016 0.16051 Eigenvalues --- 0.16292 0.16983 0.17668 0.18593 0.20813 Eigenvalues --- 0.21882 0.21985 0.22522 0.22821 0.23317 Eigenvalues --- 0.23592 0.23822 0.24084 0.24412 0.24738 Eigenvalues --- 0.25247 0.25989 0.27442 0.27714 0.28467 Eigenvalues --- 0.29482 0.30077 0.30908 0.31586 0.32589 Eigenvalues --- 0.32828 0.33225 0.34165 0.34570 0.34995 Eigenvalues --- 0.35010 0.35253 0.35290 0.35407 0.35439 Eigenvalues --- 0.35469 0.35481 0.35668 0.35936 0.36065 Eigenvalues --- 0.36357 0.37811 0.39165 0.39416 0.42425 Eigenvalues --- 0.42835 0.43789 0.45000 0.45729 0.45913 Eigenvalues --- 0.46600 0.47153 0.47825 0.48402 0.48941 Eigenvalues --- 0.50777 0.51306 0.51888 0.52216 0.53443 Eigenvalues --- 0.54482 0.55431 0.56964 0.58885 0.60546 Eigenvalues --- 0.63285 0.67964 1.29673 Eigenvalue 1 is 8.27D-05 Eigenvector: D87 D88 D85 D86 D75 1 0.50155 0.50058 0.47513 0.47416 -0.06659 D76 D77 D92 D79 D90 1 -0.06447 -0.06162 0.06061 -0.06043 0.05964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.03742136D-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: 0.16042 0.83958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009166 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 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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0.00000 0.00001 0.00456 D92 -3.13177 0.00000 0.00002 0.00000 0.00002 -3.13175 D93 3.13676 -0.00000 -0.00001 0.00000 -0.00001 3.13675 D94 -0.00377 0.00000 -0.00001 0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00001 -0.00000 -0.00001 -0.00353 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00001 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13407 0.00000 -0.00001 -0.00000 -0.00002 3.13406 D100 -0.00499 -0.00000 -0.00001 -0.00000 -0.00001 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00001 -0.00000 -0.00001 3.13809 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000529 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-4.034250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649374 5.299962 7.297989 2 9 0 -1.111988 7.918936 3.843860 3 9 0 3.887988 9.620504 3.884605 4 8 0 3.115864 5.624287 4.903885 5 1 0 3.257188 5.387581 3.965607 6 7 0 5.254052 7.458871 0.949419 7 7 0 4.347881 6.054526 2.457145 8 7 0 4.950362 7.089381 3.081329 9 7 0 2.054740 7.542587 8.479400 10 7 0 -0.391056 9.414537 15.446042 11 6 0 4.553256 6.322020 1.180091 12 6 0 5.482159 7.915861 2.169066 13 6 0 4.939612 7.173892 4.533785 14 6 0 3.540224 6.926837 5.063328 15 6 0 2.419398 8.004966 4.927818 16 6 0 1.063698 7.508195 4.596279 17 6 0 0.116904 8.358425 4.155696 18 6 0 0.344812 9.789809 4.256526 19 6 0 1.632279 10.179292 4.202656 20 6 0 2.658028 9.344003 4.365621 21 6 0 3.076213 7.577537 6.296748 22 6 0 2.297381 6.917393 7.365222 23 6 0 1.011293 5.521762 8.873278 24 6 0 1.324765 6.764753 9.351570 25 6 0 0.953789 7.318430 10.667682 26 6 0 0.291645 6.537822 11.624886 27 6 0 -0.057427 7.072033 12.854816 28 6 0 0.257889 8.405326 13.143977 29 6 0 0.922186 9.194906 12.199242 30 6 0 1.265598 8.649952 10.971050 31 6 0 -0.101615 8.964292 14.419125 32 1 0 4.184489 5.675203 0.397272 33 1 0 6.010434 8.819378 2.436994 34 1 0 0.834946 6.457403 4.724294 35 1 0 -0.487101 10.425573 4.554463 36 1 0 3.703352 8.371790 6.689397 37 1 0 0.448409 4.732508 9.349616 38 1 0 0.048395 5.501987 11.415247 39 1 0 -0.569385 6.464456 13.592346 40 1 0 1.164023 10.226330 12.429948 41 1 0 1.779526 9.252061 10.231438 42 1 0 5.326213 8.148752 4.819792 43 1 0 5.585205 6.391883 4.942451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139567 0.000000 3 F 5.943876 5.281737 0.000000 4 O 2.826219 4.925830 4.195814 0.000000 5 H 3.701015 5.050968 4.280434 0.977941 0.000000 6 N 7.613077 7.008275 3.892828 4.855445 4.168345 7 N 5.593307 5.933732 3.868507 2.772997 1.977343 8 N 5.646128 6.166174 2.860154 2.972136 2.558302 9 N 2.566987 5.626547 5.365694 4.194063 5.144342 10 N 9.353280 11.720375 12.329617 11.738891 12.701435 11 C 6.848781 6.460711 4.317056 4.052106 3.211241 12 C 6.916576 6.803507 2.896595 4.281343 3.817101 13 C 4.688081 6.136200 2.741032 2.421633 2.518786 14 C 3.348992 4.910646 2.960772 1.379180 1.911651 15 C 3.678002 3.695003 2.419713 2.480578 2.911778 16 C 3.538157 2.338471 3.597908 2.802699 3.115470 17 C 4.645069 1.341852 3.985901 4.126628 4.327058 18 C 5.577734 2.406808 3.566662 5.044737 5.286415 19 C 5.778343 3.573366 2.345553 4.841572 5.065276 20 C 5.096119 4.063997 1.349308 3.786241 4.021477 21 C 2.868048 4.865618 3.263606 2.399338 3.203573 22 C 1.743707 5.002687 4.685246 2.898313 3.849537 23 C 1.714024 5.962365 7.068374 4.493975 5.398822 24 C 2.543262 6.132273 6.679306 4.928550 5.885530 25 C 3.989095 7.154900 7.740749 6.384829 7.345177 26 C 4.700826 8.026333 9.074610 7.347286 8.293495 27 C 6.077148 9.111897 10.125496 8.682341 9.635460 28 C 6.764251 9.413040 10.019493 9.154306 10.116573 29 C 6.302514 8.693583 8.838003 8.413310 9.367001 30 C 4.986090 7.548784 7.618175 7.027704 7.980334 31 C 8.197796 10.674730 11.283778 10.585254 11.547747 32 H 7.361217 6.705667 5.273975 4.631859 3.698058 33 H 7.418518 7.315666 2.691127 4.967161 4.657709 34 H 2.937154 2.588782 4.475640 2.434938 2.754521 35 H 6.193815 2.679304 4.498694 6.012969 6.304587 36 H 3.745042 5.611564 3.075750 3.328959 4.064923 37 H 2.444073 6.549924 8.098737 5.260714 6.107856 38 H 4.422189 8.032062 9.402936 7.198761 8.112125 39 H 6.774797 9.871318 11.138628 9.475036 10.415202 40 H 7.130335 9.177429 8.989432 9.034938 9.971956 41 H 4.923530 7.137172 6.698033 6.582504 7.508550 42 H 5.270314 6.515803 2.260336 3.356432 3.554513 43 H 4.715041 6.956377 3.797839 2.586181 2.717077 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181883 6.613651 6.142409 0.000000 10 N 15.679412 14.228797 13.668330 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811035 15.411919 12 C 1.322275 2.198669 1.340933 7.190747 14.595163 13 C 3.609400 2.432193 1.454953 4.901663 12.349650 14 C 4.488264 2.864512 2.437874 3.775627 11.377362 15 C 4.915399 3.691543 3.263985 3.600070 10.978096 16 C 5.555276 4.180301 4.192451 4.007739 11.111607 17 C 6.122067 5.108248 5.111463 4.807828 11.351005 18 C 6.361672 5.763218 5.466671 5.080012 11.219965 19 C 5.576870 5.237843 4.670610 5.041947 11.449562 20 C 4.686524 4.161556 3.462301 4.531250 11.492502 21 C 5.775032 4.321951 3.753619 2.410102 9.955204 22 C 7.085029 5.388721 5.041789 1.300436 8.874856 23 C 9.194614 7.251443 7.177769 2.308172 7.766692 24 C 9.301464 7.561532 7.250260 1.377886 6.863525 25 C 10.628105 8.973864 8.577751 2.459862 5.388413 26 C 11.808446 10.036638 9.746806 3.743280 4.831439 27 C 13.042236 11.338149 10.981771 4.881285 3.509001 28 C 13.212293 11.681725 11.180694 5.072601 2.595985 29 C 12.179385 10.793788 10.188022 4.224934 3.509209 30 C 10.851706 9.419304 8.846500 2.838542 4.832665 31 C 14.573347 13.090216 12.553223 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564096 16.167366 33 H 2.153131 3.226282 2.128805 7.334056 14.510983 34 H 5.897552 4.200356 4.476090 4.094673 11.189442 35 H 7.399899 6.847032 6.547237 5.493422 10.938826 36 H 6.015434 4.867967 4.027129 2.570915 9.722670 37 H 10.054381 8.028685 8.069316 3.351734 7.732561 38 H 11.851658 9.951808 9.798127 4.099838 5.634579 39 H 13.955103 12.179502 11.888635 5.847275 3.488691 40 H 12.497588 11.269326 10.562836 4.858259 3.489141 41 H 10.071928 8.789785 8.115137 2.463267 5.650656 42 H 3.932039 3.305302 2.070214 4.945978 12.132871 43 H 4.146375 2.796699 2.086458 5.128187 12.457028 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537079 0.000000 14 C 4.058517 3.622986 1.516489 0.000000 15 C 4.629375 4.123003 2.682802 1.561082 0.000000 16 C 5.025372 5.057702 3.890807 2.586368 1.481426 17 C 5.716851 5.738337 4.980420 3.819995 2.454095 18 C 6.261071 5.853332 5.294533 4.365570 2.817836 19 C 5.704958 4.907156 4.481130 3.867748 2.423450 20 C 4.782454 3.852293 3.153298 2.666038 1.471743 21 C 5.471577 4.789656 2.596772 1.469709 1.577363 22 C 6.610543 6.175742 3.881264 2.616002 2.671824 23 C 8.507117 8.406355 6.082140 4.783874 4.869878 24 C 8.797286 8.378385 6.037016 4.829446 4.722916 25 C 10.196243 9.648291 7.316582 6.184802 5.963672 26 C 11.282803 10.874417 8.502464 7.332029 7.178479 27 C 12.574582 12.065832 9.706716 8.583208 8.357172 28 C 12.881184 12.164754 9.877772 8.846273 8.505157 29 C 11.952399 11.092058 8.887263 7.932184 7.518725 30 C 10.587296 9.787399 7.557480 6.560810 6.186107 31 C 14.280107 13.503396 11.240083 10.244275 9.867154 32 H 1.080355 3.137475 4.463970 4.873781 5.391585 33 H 3.152772 1.080371 2.872423 4.072012 4.445561 34 H 5.138631 5.500262 4.171083 2.766558 2.224154 35 H 7.323300 6.900785 6.326379 5.359053 3.800850 36 H 5.939390 4.879080 2.758616 2.181422 2.210489 37 H 9.279949 9.329130 7.023068 5.722470 5.843465 38 H 11.212700 10.992927 8.606613 7.387147 7.346652 39 H 13.428545 13.008424 10.625906 9.478757 9.294087 40 H 12.381026 11.369708 9.269403 8.414278 7.924165 41 H 9.909874 8.971999 6.838727 5.934315 5.485715 42 H 4.145098 2.665503 1.087020 2.177646 2.912374 43 H 3.901942 3.166196 1.093314 2.117246 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369415 1.346169 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735157 4.064136 3.638585 2.650383 22 C 3.088376 4.139095 4.661255 4.591751 3.875062 23 C 4.716077 5.576931 6.322564 6.625173 6.135163 24 C 4.820131 5.567390 6.005893 6.185868 5.769732 25 C 6.075362 6.647400 6.897934 7.102214 6.835447 26 C 7.137157 7.689859 8.054252 8.375387 8.134577 27 C 8.345693 8.795447 9.026555 9.347194 9.197933 28 C 8.632341 8.989509 8.995062 9.218630 9.148842 29 C 7.789100 8.126920 7.985864 8.088180 8.025023 30 C 6.479358 6.917625 6.872551 6.948704 6.786181 31 C 9.998324 10.283619 10.205842 10.433545 10.432294 32 H 5.543542 6.153915 6.823997 6.425071 5.615868 33 H 5.554450 6.156307 6.029238 4.912756 3.903007 34 H 1.082996 2.110159 3.400584 3.841915 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331259 36 H 3.477746 4.391176 4.382856 3.706790 2.727240 37 H 5.538703 6.343026 7.178203 7.586844 7.140623 38 H 7.180114 7.801603 8.349885 8.741130 8.442067 39 H 9.202477 9.649274 9.952451 10.335068 10.190213 40 H 8.292448 8.546858 8.225965 8.240741 8.248874 41 H 5.942095 6.362196 6.168238 6.101447 5.931949 42 H 4.316169 5.255653 5.274912 4.260176 2.958734 43 H 4.670119 5.864178 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101137 4.723535 3.020202 2.507349 1.401436 27 C 7.285841 5.975339 4.404333 3.778572 2.422153 28 C 7.450686 6.306147 5.207824 4.267558 2.792429 29 C 6.488078 5.517788 4.956003 3.765229 2.422362 30 C 5.126158 4.131384 3.775036 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296902 7.325063 9.051817 9.462801 10.891232 33 H 5.004951 6.456915 8.791555 8.601648 9.775824 34 H 2.958140 3.053655 4.256828 4.663269 6.006609 35 H 4.883039 5.287819 6.704081 6.300531 7.007278 36 H 1.085502 2.132783 4.487669 3.915023 4.949385 37 H 4.931485 3.482849 1.080120 2.213148 2.946133 38 H 6.298779 4.843966 2.718303 2.735409 2.162882 39 H 8.231347 6.870267 5.065256 4.654263 3.406316 40 H 6.949008 6.155080 5.899677 4.635166 3.406709 41 H 4.468468 3.732833 4.043502 2.677251 2.147342 42 H 2.751398 4.143584 6.476910 6.201939 7.348833 43 H 3.087869 4.117738 6.093371 6.142532 7.422046 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722541 32 H 11.914599 13.233873 13.614340 12.740386 11.365467 33 H 11.060172 12.182084 12.161526 11.015117 9.765873 34 H 6.922414 8.202407 8.661320 7.960929 6.634357 35 H 8.106289 8.962517 8.855290 7.870405 6.884574 36 H 6.273932 7.337929 7.316689 6.226620 4.934831 37 H 2.908709 4.244487 5.284228 5.315809 4.317779 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616918 9.731624 9.749144 8.657146 7.387677 43 H 8.526313 9.742043 9.984952 9.069824 7.752540 31 32 33 34 35 31 C 0.000000 32 H 15.026682 0.000000 33 H 13.451752 4.168978 0.000000 34 H 10.057405 5.527603 6.131586 0.000000 35 H 9.979755 7.853153 7.020079 4.186051 0.000000 36 H 8.635828 6.862501 4.858591 3.969164 5.131848 37 H 6.626496 9.746355 9.768468 4.951593 7.501977 38 H 4.586213 11.770006 11.276525 6.804435 8.461608 39 H 2.674239 14.047499 13.163646 8.978560 9.868158 40 H 2.674211 13.214434 11.194925 8.584300 8.049172 41 H 4.599807 10.737252 8.879255 6.247478 6.224369 42 H 11.057741 5.194292 2.568195 4.800132 6.248914 43 H 11.347447 4.809812 3.514380 4.755717 7.300280 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627830 2.240299 0.000000 39 H 8.339359 4.694285 2.459220 0.000000 40 H 6.545336 6.338977 4.959200 4.302042 0.000000 41 H 4.125777 4.793312 4.296659 4.958208 2.482235 42 H 2.485729 7.482179 8.852161 10.702927 8.919340 43 H 3.242410 6.968737 8.564184 10.616258 9.503286 41 42 43 41 H 0.000000 42 H 6.563703 0.000000 43 H 7.115981 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278175 0.0637799 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4412605451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000118 0.000088 -0.000058 Rot= 1.000000 -0.000002 0.000001 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2466 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2687 1664. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 -0.000000079 -0.000000950 2 9 0.000000125 0.000001348 -0.000000149 3 9 0.000000201 0.000001189 0.000001034 4 8 0.000000139 0.000000888 -0.000000850 5 1 0.000000144 0.000001179 -0.000000931 6 7 0.000000389 0.000002385 0.000000241 7 7 0.000000210 0.000001959 -0.000000518 8 7 0.000000270 0.000001532 -0.000000073 9 7 -0.000000175 -0.000000673 -0.000000121 10 7 -0.000000602 -0.000003674 0.000000516 11 6 0.000000342 0.000002369 -0.000000468 12 6 0.000000515 0.000002112 0.000000659 13 6 0.000000130 0.000001014 0.000000144 14 6 0.000000027 0.000000929 -0.000000173 15 6 0.000000164 0.000000852 0.000000094 16 6 0.000000090 0.000000994 -0.000000130 17 6 0.000000425 0.000001373 0.000000250 18 6 0.000000272 0.000001128 0.000000849 19 6 0.000000152 0.000001162 0.000001148 20 6 0.000000389 0.000001058 0.000000660 21 6 0.000000308 0.000000254 0.000000310 22 6 -0.000000159 -0.000000219 -0.000000367 23 6 -0.000000212 -0.000000800 -0.000000867 24 6 -0.000000239 -0.000001071 -0.000000421 25 6 -0.000000273 -0.000001608 -0.000000185 26 6 -0.000000356 -0.000001989 -0.000000657 27 6 -0.000000475 -0.000002602 -0.000000456 28 6 -0.000000441 -0.000002713 0.000000087 29 6 -0.000000324 -0.000002196 0.000000540 30 6 -0.000000280 -0.000001857 0.000000332 31 6 -0.000000586 -0.000003058 0.000000728 32 1 0.000000442 0.000002782 -0.000000714 33 1 0.000000408 0.000001844 0.000000763 34 1 0.000000144 0.000000956 -0.000000631 35 1 0.000000279 0.000001119 0.000001015 36 1 0.000000017 0.000000067 0.000000418 37 1 -0.000000275 -0.000001037 -0.000001332 38 1 -0.000000416 -0.000001935 -0.000001108 39 1 -0.000000583 -0.000002828 -0.000000683 40 1 -0.000000341 -0.000002351 0.000001076 41 1 -0.000000201 -0.000001412 0.000000709 42 1 0.000000197 0.000000870 0.000000465 43 1 0.000000149 0.000000739 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000057 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 78 DE= -2.14D-11 DEPred=-4.03D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 3.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00168 0.00251 0.00280 0.00722 Eigenvalues --- 0.01000 0.01194 0.01371 0.01483 0.01631 Eigenvalues --- 0.01777 0.01838 0.01924 0.01984 0.02022 Eigenvalues --- 0.02054 0.02097 0.02123 0.02140 0.02150 Eigenvalues --- 0.02171 0.02192 0.02206 0.02247 0.02326 Eigenvalues --- 0.02430 0.02515 0.02557 0.02624 0.02768 Eigenvalues --- 0.03114 0.03461 0.03815 0.05105 0.05657 Eigenvalues --- 0.05882 0.05943 0.06603 0.06724 0.07370 Eigenvalues --- 0.08151 0.08410 0.09047 0.10050 0.11913 Eigenvalues --- 0.12640 0.13154 0.13822 0.14942 0.15581 Eigenvalues --- 0.15731 0.15974 0.15993 0.16002 0.16039 Eigenvalues --- 0.16304 0.16986 0.17640 0.18502 0.20793 Eigenvalues --- 0.21866 0.22012 0.22631 0.22706 0.23304 Eigenvalues --- 0.23682 0.23882 0.24093 0.24410 0.24725 Eigenvalues --- 0.25312 0.25975 0.27190 0.27803 0.28466 Eigenvalues --- 0.29837 0.30270 0.31047 0.31620 0.32617 Eigenvalues --- 0.32839 0.33279 0.34199 0.34574 0.34976 Eigenvalues --- 0.35014 0.35246 0.35314 0.35391 0.35436 Eigenvalues --- 0.35469 0.35492 0.35673 0.35943 0.36066 Eigenvalues --- 0.36298 0.37861 0.39376 0.39686 0.42429 Eigenvalues --- 0.42914 0.43733 0.44746 0.45853 0.46223 Eigenvalues --- 0.46700 0.47740 0.47885 0.48622 0.49918 Eigenvalues --- 0.50718 0.51328 0.52161 0.52598 0.53518 Eigenvalues --- 0.54659 0.55580 0.56957 0.58947 0.60650 Eigenvalues --- 0.63281 0.68125 1.29691 Eigenvalue 1 is 2.88D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50528 0.50225 0.48334 0.48031 0.06269 D92 D90 D4 D99 D84 1 0.06235 0.05934 -0.05129 -0.04806 0.04165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.80394622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50635 0.49365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.059903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649459 5.299929 7.298017 2 9 0 -1.112001 7.918919 3.843942 3 9 0 3.887966 9.620497 3.884573 4 8 0 3.115887 5.624282 4.903884 5 1 0 3.257188 5.387584 3.965600 6 7 0 5.254042 7.458881 0.949399 7 7 0 4.347841 6.054556 2.457125 8 7 0 4.950356 7.089390 3.081309 9 7 0 2.054752 7.542584 8.479395 10 7 0 -0.391120 9.414568 15.446001 11 6 0 4.553215 6.322050 1.180071 12 6 0 5.482170 7.915860 2.169047 13 6 0 4.939620 7.173899 4.533767 14 6 0 3.540239 6.926834 5.063323 15 6 0 2.419407 8.004956 4.927827 16 6 0 1.063702 7.508181 4.596311 17 6 0 0.116896 8.358410 4.155756 18 6 0 0.344801 9.789795 4.256591 19 6 0 1.632265 10.179279 4.202693 20 6 0 2.658022 9.343994 4.365627 21 6 0 3.076239 7.577530 6.296751 22 6 0 2.297417 6.917380 7.365229 23 6 0 1.011362 5.521734 8.873299 24 6 0 1.324793 6.764742 9.351573 25 6 0 0.953794 7.318429 10.667674 26 6 0 0.291582 6.537846 11.624852 27 6 0 -0.057507 7.072065 12.854773 28 6 0 0.257857 8.405343 13.143952 29 6 0 0.922217 9.194900 12.199242 30 6 0 1.265647 8.649938 10.971058 31 6 0 -0.101664 8.964318 14.419091 32 1 0 4.184423 5.675247 0.397251 33 1 0 6.010475 8.819359 2.436974 34 1 0 0.834958 6.457386 4.724323 35 1 0 -0.487106 10.425554 4.554554 36 1 0 3.703377 8.371786 6.689395 37 1 0 0.448506 4.732466 9.349647 38 1 0 0.048288 5.502024 11.415197 39 1 0 -0.569517 6.464507 13.592283 40 1 0 1.164090 10.226313 12.429960 41 1 0 1.779623 9.252029 10.231466 42 1 0 5.326218 8.148762 4.819770 43 1 0 5.585222 6.391894 4.942426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139592 0.000000 3 F 5.943889 5.281732 0.000000 4 O 2.826214 4.925837 4.195812 0.000000 5 H 3.701010 5.050967 4.280420 0.977941 0.000000 6 N 7.613084 7.008318 3.892813 4.855452 4.168353 7 N 5.593297 5.933716 3.868465 2.772991 1.977341 8 N 5.646124 6.166190 2.860141 2.972137 2.558307 9 N 2.566986 5.626489 5.365705 4.194064 5.144339 10 N 9.353281 11.720257 12.329623 11.738893 12.701432 11 C 6.848780 6.460718 4.317017 4.052108 3.211244 12 C 6.916582 6.803557 2.896602 4.281351 3.817110 13 C 4.688070 6.136207 2.741034 2.421633 2.518792 14 C 3.348989 4.910648 2.960774 1.379181 1.911650 15 C 3.678014 3.695004 2.419714 2.480578 2.911768 16 C 3.538178 2.338472 3.597904 2.802702 3.115462 17 C 4.645090 1.341853 3.985897 4.126633 4.327054 18 C 5.577750 2.406809 3.566662 5.044740 5.286410 19 C 5.778354 3.573364 2.345554 4.841570 5.065267 20 C 5.096133 4.063996 1.349307 3.786241 4.021467 21 C 2.868048 4.865612 3.263620 2.399339 3.203571 22 C 1.743707 5.002667 4.685259 2.898312 3.849534 23 C 1.714024 5.962349 7.068387 4.493973 5.398818 24 C 2.543262 6.132218 6.679317 4.928550 5.885526 25 C 3.989095 7.154818 7.740759 6.384831 7.345174 26 C 4.700826 8.026205 9.074614 7.347292 8.293494 27 C 6.077148 9.111761 10.125500 8.682346 9.635459 28 C 6.764252 9.412933 10.019500 9.154308 10.116570 29 C 6.302514 8.693516 8.838016 8.413308 9.366995 30 C 4.986091 7.548734 7.618190 7.027701 7.980328 31 C 8.197797 10.674616 11.283785 10.585256 11.547744 32 H 7.361214 6.705658 5.273926 4.631858 3.698058 33 H 7.418530 7.315738 2.691173 4.967173 4.657722 34 H 2.937179 2.588784 4.475635 2.434941 2.754511 35 H 6.193830 2.679307 4.498694 6.012970 6.304582 36 H 3.745037 5.611556 3.075773 3.328960 4.064924 37 H 2.444072 6.549920 8.098751 5.260710 6.107850 38 H 4.422189 8.031908 9.402938 7.198771 8.112128 39 H 6.774797 9.871158 11.138629 9.475044 10.415203 40 H 7.130335 9.177384 8.989447 9.034934 9.971948 41 H 4.923531 7.137166 6.698054 6.582498 7.508542 42 H 5.270305 6.515806 2.260346 3.356433 3.554518 43 H 4.715021 6.956383 3.797842 2.586181 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142414 0.000000 10 N 15.679415 14.228786 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198668 1.340933 7.190760 14.595177 13 C 3.609399 2.432195 1.454953 4.901671 12.349666 14 C 4.488270 2.864500 2.437875 3.775629 11.377364 15 C 4.915409 3.691515 3.263984 3.600055 10.978072 16 C 5.555299 4.180276 4.192457 4.007706 11.111553 17 C 6.122103 5.108227 5.111476 4.807777 11.350912 18 C 6.361708 5.763195 5.466682 5.079957 11.219861 19 C 5.576895 5.237814 4.670615 5.041908 11.449491 20 C 4.686532 4.161522 3.462298 4.531237 11.492474 21 C 5.775039 4.321938 3.753620 2.410103 9.955203 22 C 7.085035 5.388709 5.041789 1.300436 8.874856 23 C 9.194621 7.251433 7.177769 2.308172 7.766694 24 C 9.301471 7.561521 7.250263 1.377887 6.863526 25 C 10.628110 8.973854 8.577756 2.459861 5.388414 26 C 11.808455 10.036634 9.746820 3.743282 4.831439 27 C 13.042243 11.338144 10.981784 4.881286 3.509001 28 C 13.212296 11.681714 11.180700 5.072600 2.595985 29 C 12.179386 10.793772 10.188021 4.224931 3.509210 30 C 10.851708 9.419288 8.846498 2.838539 4.832665 31 C 14.573350 13.090205 12.553229 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167344 33 H 2.153130 3.226282 2.128805 7.334082 14.511013 34 H 5.897571 4.200334 4.476095 4.094646 11.189396 35 H 7.399938 6.847010 6.547247 5.493354 10.938689 36 H 6.015439 4.867956 4.027130 2.570923 9.722678 37 H 10.054386 8.028674 8.069313 3.351735 7.732567 38 H 11.851670 9.951809 9.798147 4.099843 5.634578 39 H 13.955111 12.179500 11.888652 5.847277 3.488690 40 H 12.497586 11.269307 10.562830 4.858255 3.489142 41 H 10.071928 8.789764 8.115128 2.463260 5.650657 42 H 3.932036 3.305300 2.070214 4.945989 12.132890 43 H 4.146372 2.796718 2.086459 5.128202 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629361 4.123024 2.682800 1.561080 0.000000 16 C 5.025366 5.057734 3.890810 2.586369 1.481427 17 C 5.716851 5.738382 4.980424 3.819996 2.454095 18 C 6.261068 5.853379 5.294535 4.365569 2.817836 19 C 5.704946 4.907194 4.481129 3.867745 2.423447 20 C 4.782433 3.852317 3.153296 2.666036 1.471744 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881265 2.616002 2.671821 23 C 8.507114 8.406364 6.082138 4.783873 4.869880 24 C 8.797280 8.378398 6.037023 4.829448 4.722906 25 C 10.196236 9.648305 7.316593 6.184804 5.963655 26 C 11.282798 10.874437 8.502488 7.332035 7.178453 27 C 12.574575 12.065851 9.706740 8.583214 8.357144 28 C 12.881174 12.164768 9.877786 8.846275 8.505134 29 C 11.952387 11.092066 8.887265 7.932181 7.518711 30 C 10.587285 9.787407 7.557479 6.560807 6.186098 31 C 14.280096 13.503409 11.240098 10.244277 9.867131 32 H 1.080355 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080371 2.872422 4.072030 4.445602 34 H 5.138625 5.500288 4.171086 2.766559 2.224155 35 H 7.323300 6.900832 6.326378 5.359049 3.800849 36 H 5.939385 4.879090 2.758616 2.181424 2.210490 37 H 9.279946 9.329137 7.023063 5.722468 5.843469 38 H 11.212699 10.992951 8.606647 7.387158 7.346621 39 H 13.428540 13.008446 10.625937 9.478765 9.294054 40 H 12.381012 11.369712 9.269398 8.414273 7.924156 41 H 9.909861 8.972001 6.838712 5.934307 5.485718 42 H 4.145096 2.665501 1.087020 2.177647 2.912371 43 H 3.901953 3.166185 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735150 4.064127 3.638576 2.650385 22 C 3.088366 4.139077 4.661234 4.591736 3.875062 23 C 4.716072 5.576918 6.322550 6.625164 6.135166 24 C 4.820103 5.567343 6.005845 6.185836 5.769723 25 C 6.075322 6.647333 6.897862 7.102166 6.835430 26 C 7.137093 7.689757 8.054146 8.375315 8.134546 27 C 8.345628 8.795340 9.026441 9.347117 9.197900 28 C 8.632291 8.989424 8.994968 9.218566 9.148817 29 C 7.789070 8.126865 7.985801 8.088137 8.025009 30 C 6.479336 6.917584 6.872503 6.948673 6.786173 31 C 9.998271 10.283529 10.205741 10.433477 10.432266 32 H 5.543523 6.153900 6.823980 6.425045 5.615835 33 H 5.554502 6.156376 6.029313 4.912827 3.903061 34 H 1.082996 2.110160 3.400585 3.841912 3.432889 35 H 3.304212 2.190193 1.088596 2.162451 3.331261 36 H 3.477744 4.391168 4.382844 3.706781 2.727243 37 H 5.538706 6.343023 7.178199 7.586843 7.140631 38 H 7.180037 7.801483 8.349762 8.741047 8.442031 39 H 9.202400 9.649149 9.952319 10.334978 10.190173 40 H 8.292429 8.546821 8.225919 8.240711 8.248866 41 H 5.942098 6.362191 6.168228 6.101443 5.931957 42 H 4.316169 5.255654 5.274910 4.260172 2.958732 43 H 4.670121 5.864181 6.283161 5.524251 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101140 4.723538 3.020200 2.507349 1.401436 27 C 7.285843 5.975340 4.404332 3.778572 2.422153 28 C 7.450685 6.306146 5.207826 4.267559 2.792429 29 C 6.488073 5.517785 4.956006 3.765229 2.422362 30 C 5.126153 4.131381 3.775038 2.485999 1.400789 31 C 8.831459 7.726741 6.621633 5.705493 4.230375 32 H 6.296892 7.325053 9.051810 9.462789 10.891217 33 H 5.004973 6.456936 8.791572 8.601671 9.775850 34 H 2.958140 3.053648 4.256826 4.663245 6.006575 35 H 4.883024 5.287792 6.704060 6.300469 7.007186 36 H 1.085502 2.132785 4.487670 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946136 38 H 6.298786 4.843971 2.718298 2.735410 2.162882 39 H 8.231351 6.870270 5.065255 4.654263 3.406317 40 H 6.949001 6.155077 5.899681 4.635166 3.406709 41 H 4.468461 3.732829 4.043506 2.677251 2.147342 42 H 2.751397 4.143585 6.476909 6.201948 7.348846 43 H 3.087867 4.117738 6.093368 6.142544 7.422066 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914584 13.233855 13.614321 12.740366 11.365449 33 H 11.060205 12.182117 12.161554 11.015139 9.765894 34 H 6.922357 8.202350 8.661278 7.960906 6.634341 35 H 8.106154 8.962370 8.855166 7.870321 6.884510 36 H 6.273947 7.337943 7.316696 6.226619 4.934829 37 H 2.908707 4.244488 5.284233 5.315817 4.317786 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147219 1.083366 42 H 8.616945 9.731652 9.749160 8.657149 7.387676 43 H 8.526355 9.742086 9.984979 9.069831 7.752541 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451780 4.168978 0.000000 34 H 10.057361 5.527586 6.131628 0.000000 35 H 9.979623 7.853138 7.020155 4.186053 0.000000 36 H 8.635835 6.862492 4.858612 3.969164 5.131828 37 H 6.626501 9.746348 9.768482 4.951597 7.501969 38 H 4.586213 11.769993 11.276563 6.804363 8.461454 39 H 2.674239 14.047481 13.163682 8.978492 9.867990 40 H 2.674212 13.214413 11.194943 8.584287 8.049110 41 H 4.599807 10.737235 8.879269 6.247483 6.224351 42 H 11.057758 5.194289 2.568195 4.800133 6.248908 43 H 11.347476 4.809827 3.514359 4.755719 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627851 2.240287 0.000000 39 H 8.339376 4.694283 2.459219 0.000000 40 H 6.545330 6.338986 4.959200 4.302043 0.000000 41 H 4.125764 4.793321 4.296659 4.958208 2.482234 42 H 2.485729 7.482175 8.852199 10.702962 8.919334 43 H 3.242408 6.968726 8.564243 10.616313 9.503280 41 42 43 41 H 0.000000 42 H 6.563687 0.000000 43 H 7.115960 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425506898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000096 -0.000065 0.000044 Rot= 1.000000 0.000001 -0.000000 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1944 63. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000000244 -0.000001054 2 9 0.000000329 0.000001404 -0.000000073 3 9 0.000000273 0.000001305 0.000000996 4 8 0.000000137 0.000000899 -0.000000911 5 1 0.000000175 0.000001240 -0.000000836 6 7 0.000000547 0.000002597 0.000000167 7 7 0.000000394 0.000001818 -0.000000592 8 7 0.000000241 0.000001738 0.000000042 9 7 -0.000000164 -0.000000718 -0.000000011 10 7 -0.000000579 -0.000003622 0.000000549 11 6 0.000000209 0.000002303 -0.000000197 12 6 0.000000402 0.000001900 0.000000381 13 6 0.000000149 0.000000936 -0.000000044 14 6 0.000000143 0.000000727 -0.000000188 15 6 0.000000203 0.000000743 0.000000156 16 6 0.000000139 0.000001121 -0.000000085 17 6 0.000000038 0.000001216 0.000000139 18 6 0.000000299 0.000001064 0.000000806 19 6 0.000000376 0.000001365 0.000000964 20 6 0.000000177 0.000001123 0.000000950 21 6 0.000000023 0.000000262 0.000000037 22 6 0.000000012 -0.000000178 -0.000000209 23 6 -0.000000102 -0.000000730 -0.000001128 24 6 -0.000000220 -0.000001037 -0.000000335 25 6 -0.000000296 -0.000001539 -0.000000185 26 6 -0.000000303 -0.000001939 -0.000000729 27 6 -0.000000461 -0.000002364 -0.000000272 28 6 -0.000000428 -0.000002756 0.000000075 29 6 -0.000000404 -0.000002254 0.000000655 30 6 -0.000000342 -0.000001926 0.000000331 31 6 -0.000000628 -0.000003207 0.000000592 32 1 0.000000473 0.000002768 -0.000000709 33 1 0.000000348 0.000001884 0.000000868 34 1 0.000000142 0.000000916 -0.000000579 35 1 0.000000254 0.000001086 0.000001054 36 1 0.000000059 0.000000098 0.000000493 37 1 -0.000000260 -0.000000988 -0.000001345 38 1 -0.000000373 -0.000001916 -0.000001057 39 1 -0.000000516 -0.000002823 -0.000000686 40 1 -0.000000380 -0.000002383 0.000001077 41 1 -0.000000205 -0.000001419 0.000000649 42 1 0.000000156 0.000000811 0.000000510 43 1 0.000000171 0.000000717 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000043 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 79 DE= -2.68D-11 DEPred=-4.06D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00147 0.00210 0.00289 0.00639 Eigenvalues --- 0.00960 0.01146 0.01371 0.01481 0.01663 Eigenvalues --- 0.01764 0.01831 0.01890 0.01964 0.02013 Eigenvalues --- 0.02068 0.02086 0.02116 0.02140 0.02151 Eigenvalues --- 0.02175 0.02191 0.02206 0.02268 0.02311 Eigenvalues --- 0.02416 0.02514 0.02537 0.02620 0.02777 Eigenvalues --- 0.03104 0.03438 0.03817 0.05117 0.05593 Eigenvalues --- 0.05838 0.05928 0.06496 0.06716 0.07362 Eigenvalues --- 0.07989 0.08339 0.08998 0.10119 0.11873 Eigenvalues --- 0.12599 0.13053 0.14163 0.14536 0.15524 Eigenvalues --- 0.15722 0.15958 0.15992 0.16017 0.16051 Eigenvalues --- 0.16264 0.17020 0.17671 0.18782 0.20821 Eigenvalues --- 0.21842 0.22007 0.22396 0.22736 0.23144 Eigenvalues --- 0.23512 0.23820 0.24033 0.24420 0.24739 Eigenvalues --- 0.25259 0.25982 0.27279 0.27557 0.28448 Eigenvalues --- 0.29021 0.29958 0.30828 0.31588 0.32401 Eigenvalues --- 0.32838 0.33225 0.34158 0.34503 0.34976 Eigenvalues --- 0.35006 0.35232 0.35286 0.35393 0.35437 Eigenvalues --- 0.35473 0.35480 0.35673 0.35927 0.36068 Eigenvalues --- 0.36310 0.37754 0.39049 0.39388 0.42419 Eigenvalues --- 0.42775 0.43455 0.44648 0.45472 0.45880 Eigenvalues --- 0.46492 0.47007 0.47684 0.48427 0.48701 Eigenvalues --- 0.50631 0.51248 0.51885 0.52206 0.53443 Eigenvalues --- 0.54379 0.55237 0.56961 0.58817 0.60507 Eigenvalues --- 0.63263 0.67644 1.29654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.27341338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48121 0.51879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 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-0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.813785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649442 5.299933 7.298011 2 9 0 -1.111997 7.918940 3.843939 3 9 0 3.887981 9.620494 3.884583 4 8 0 3.115877 5.624280 4.903879 5 1 0 3.257179 5.387583 3.965596 6 7 0 5.254041 7.458879 0.949401 7 7 0 4.347839 6.054551 2.457123 8 7 0 4.950355 7.089384 3.081310 9 7 0 2.054752 7.542582 8.479396 10 7 0 -0.391121 9.414567 15.446001 11 6 0 4.553212 6.322048 1.180070 12 6 0 5.482170 7.915855 2.169050 13 6 0 4.939620 7.173888 4.533768 14 6 0 3.540237 6.926829 5.063323 15 6 0 2.419411 8.004958 4.927828 16 6 0 1.063704 7.508190 4.596310 17 6 0 0.116903 8.358424 4.155754 18 6 0 0.344815 9.789808 4.256592 19 6 0 1.632282 10.179287 4.202696 20 6 0 2.658033 9.343996 4.365632 21 6 0 3.076240 7.577525 6.296752 22 6 0 2.297413 6.917378 7.365228 23 6 0 1.011347 5.521738 8.873294 24 6 0 1.324789 6.764743 9.351572 25 6 0 0.953792 7.318428 10.667674 26 6 0 0.291622 6.537831 11.624869 27 6 0 -0.057467 7.072050 12.854790 28 6 0 0.257856 8.405341 13.143952 29 6 0 0.922177 9.194912 12.199226 30 6 0 1.265607 8.649950 10.971041 31 6 0 -0.101666 8.964316 14.419092 32 1 0 4.184420 5.675248 0.397249 33 1 0 6.010475 8.819353 2.436980 34 1 0 0.834954 6.457396 4.724321 35 1 0 -0.487089 10.425572 4.554554 36 1 0 3.703382 8.371777 6.689398 37 1 0 0.448481 4.732476 9.349640 38 1 0 0.048364 5.501998 11.415228 39 1 0 -0.569445 6.464481 13.592313 40 1 0 1.164019 10.226335 12.429931 41 1 0 1.779552 9.252051 10.231436 42 1 0 5.326223 8.148747 4.819774 43 1 0 5.585217 6.391877 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139588 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826217 4.925836 4.195812 0.000000 5 H 3.701013 5.050967 4.280422 0.977941 0.000000 6 N 7.613083 7.008313 3.892813 4.855450 4.168351 7 N 5.593299 5.933718 3.868470 2.772991 1.977340 8 N 5.646125 6.166188 2.860141 2.972136 2.558306 9 N 2.566987 5.626491 5.365701 4.194066 5.144341 10 N 9.353280 11.720256 12.329619 11.738895 12.701433 11 C 6.848781 6.460716 4.317021 4.052106 3.211243 12 C 6.916581 6.803550 2.896600 4.281349 3.817109 13 C 4.688072 6.136206 2.741034 2.421632 2.518791 14 C 3.348990 4.910648 2.960774 1.379181 1.911650 15 C 3.678013 3.695004 2.419714 2.480578 2.911769 16 C 3.538175 2.338472 3.597905 2.802701 3.115463 17 C 4.645087 1.341853 3.985898 4.126631 4.327054 18 C 5.577748 2.406809 3.566662 5.044739 5.286410 19 C 5.778354 3.573365 2.345554 4.841570 5.065268 20 C 5.096131 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263618 2.399340 3.203572 22 C 1.743707 5.002667 4.685256 2.898314 3.849535 23 C 1.714024 5.962347 7.068384 4.493975 5.398820 24 C 2.543262 6.132219 6.679314 4.928552 5.885528 25 C 3.989095 7.154820 7.740755 6.384832 7.345176 26 C 4.700825 8.026236 9.074614 7.347291 8.293495 27 C 6.077148 9.111789 10.125499 8.682346 9.635460 28 C 6.764251 9.412934 10.019496 9.154309 10.116572 29 C 6.302513 8.693490 8.838008 8.413311 9.366998 30 C 4.986090 7.548706 7.618181 7.027705 7.980330 31 C 8.197797 10.674616 11.283781 10.585258 11.547746 32 H 7.361216 6.705659 5.273931 4.631857 3.698057 33 H 7.418528 7.315729 2.691165 4.967171 4.657720 34 H 2.937175 2.588784 4.475636 2.434940 2.754513 35 H 6.193828 2.679307 4.498694 6.012969 6.304582 36 H 3.745038 5.611557 3.075769 3.328961 4.064924 37 H 2.444073 6.549915 8.098748 5.260713 6.107854 38 H 4.422188 8.031965 9.402939 7.198767 8.112127 39 H 6.774797 9.871201 11.138630 9.475042 10.415203 40 H 7.130335 9.177340 8.989437 9.034938 9.971951 41 H 4.923530 7.137111 6.698042 6.582503 7.508545 42 H 5.270306 6.515807 2.260345 3.356432 3.554517 43 H 4.715024 6.956383 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613641 6.142413 0.000000 10 N 15.679413 14.228788 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411908 12 C 1.322275 2.198669 1.340933 7.190758 14.595175 13 C 3.609399 2.432195 1.454953 4.901671 12.349667 14 C 4.488268 2.864501 2.437874 3.775629 11.377365 15 C 4.915405 3.691517 3.263983 3.600056 10.978072 16 C 5.555295 4.180279 4.192456 4.007707 11.111552 17 C 6.122097 5.108229 5.111473 4.807779 11.350912 18 C 6.361701 5.763196 5.466679 5.079959 11.219862 19 C 5.576889 5.237816 4.670612 5.041910 11.449492 20 C 4.686529 4.161525 3.462297 4.531236 11.492472 21 C 5.775037 4.321939 3.753619 2.410102 9.955204 22 C 7.085034 5.388711 5.041789 1.300436 8.874856 23 C 9.194620 7.251435 7.177769 2.308172 7.766693 24 C 9.301469 7.561523 7.250262 1.377886 6.863526 25 C 10.628109 8.973855 8.577756 2.459861 5.388414 26 C 11.808452 10.036633 9.746814 3.743280 4.831439 27 C 13.042240 11.338143 10.981780 4.881285 3.509001 28 C 13.212294 11.681716 11.180700 5.072600 2.595985 29 C 12.179384 10.793775 10.188025 4.224932 3.509210 30 C 10.851706 9.419291 8.846502 2.838540 4.832665 31 C 14.573349 13.090207 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167345 33 H 2.153131 3.226282 2.128805 7.334077 14.511008 34 H 5.897569 4.200337 4.476094 4.094645 11.189395 35 H 7.399930 6.847011 6.547243 5.493357 10.938691 36 H 6.015437 4.867957 4.027129 2.570922 9.722678 37 H 10.054387 8.028677 8.069315 3.351734 7.732563 38 H 11.851666 9.951805 9.798137 4.099839 5.634579 39 H 13.955108 12.179498 11.888645 5.847276 3.488691 40 H 12.497586 11.269311 10.562836 4.858257 3.489141 41 H 10.071927 8.789769 8.115135 2.463263 5.650657 42 H 3.932037 3.305301 2.070214 4.945987 12.132890 43 H 4.146372 2.796715 2.086459 5.128203 12.457062 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622995 1.516489 0.000000 15 C 4.629361 4.123020 2.682800 1.561080 0.000000 16 C 5.025366 5.057730 3.890809 2.586368 1.481427 17 C 5.716849 5.738376 4.980424 3.819995 2.454095 18 C 6.261066 5.853371 5.294534 4.365568 2.817836 19 C 5.704945 4.907187 4.481129 3.867745 2.423448 20 C 4.782434 3.852312 3.153296 2.666036 1.471743 21 C 5.471572 4.789665 2.596771 1.469709 1.577363 22 C 6.610539 6.175751 3.881265 2.616002 2.671821 23 C 8.507114 8.406363 6.082139 4.783873 4.869879 24 C 8.797280 8.378395 6.037023 4.829448 4.722906 25 C 10.196236 9.648302 7.316592 6.184804 5.963656 26 C 11.282798 10.874431 8.502480 7.332032 7.178460 27 C 12.574575 12.065845 9.706733 8.583212 8.357150 28 C 12.881175 12.164766 9.877786 8.846275 8.505135 29 C 11.952387 11.092067 8.887274 7.932184 7.518705 30 C 10.587284 9.787408 7.557488 6.560810 6.186090 31 C 14.280096 13.503408 11.240099 10.244277 9.867131 32 H 1.080356 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872422 4.072027 4.445595 34 H 5.138626 5.500284 4.171085 2.766559 2.224155 35 H 7.323297 6.900824 6.326377 5.359048 3.800848 36 H 5.939385 4.879088 2.758616 2.181424 2.210490 37 H 9.279947 9.329137 7.023065 5.722469 5.843468 38 H 11.212698 10.992941 8.606631 7.387152 7.346633 39 H 13.428540 13.008439 10.625926 9.478762 9.294064 40 H 12.381012 11.369715 9.269412 8.414277 7.924145 41 H 9.909860 8.972005 6.838729 5.934312 5.485701 42 H 4.145096 2.665501 1.087020 2.177647 2.912372 43 H 3.901951 3.166186 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638578 2.650385 22 C 3.088366 4.139077 4.661235 4.591738 3.875061 23 C 4.716071 5.576917 6.322549 6.625165 6.135165 24 C 4.820103 5.567345 6.005847 6.185838 5.769722 25 C 6.075323 6.647336 6.897865 7.102169 6.835430 26 C 7.137110 7.689782 8.054172 8.375334 8.134555 27 C 8.345641 8.795361 9.026464 9.347134 9.197907 28 C 8.632291 8.989425 8.994970 9.218568 9.148816 29 C 7.789055 8.126845 7.985780 8.088123 8.025000 30 C 6.479319 6.917561 6.872479 6.948656 6.786162 31 C 9.998271 10.283529 10.205743 10.433478 10.432265 32 H 5.543525 6.153901 6.823980 6.425045 5.615838 33 H 5.554495 6.156366 6.029301 4.912815 3.903052 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706782 2.727243 37 H 5.538703 6.343019 7.178195 7.586841 7.140628 38 H 7.180067 7.801527 8.349807 8.741078 8.442045 39 H 9.202422 9.649183 9.952355 10.335003 10.190185 40 H 8.292405 8.546785 8.225882 8.240685 8.248850 41 H 5.942065 6.362144 6.168178 6.101407 5.931934 42 H 4.316170 5.255655 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207824 4.267558 2.792429 29 C 6.488075 5.517786 4.956004 3.765229 2.422362 30 C 5.126155 4.131382 3.775036 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296893 7.325054 9.051812 9.462790 10.891218 33 H 5.004969 6.456932 8.791569 8.601667 9.775845 34 H 2.958140 3.053647 4.256824 4.663245 6.006575 35 H 4.883025 5.287793 6.704059 6.300472 7.007190 36 H 1.085502 2.132785 4.487669 3.915027 4.949391 37 H 4.931485 3.482849 1.080120 2.213148 2.946133 38 H 6.298781 4.843968 2.718300 2.735408 2.162882 39 H 8.231349 6.870268 5.065255 4.654263 3.406316 40 H 6.949005 6.155079 5.899678 4.635166 3.406709 41 H 4.468465 3.732831 4.043504 2.677251 2.147342 42 H 2.751396 4.143585 6.476909 6.201946 7.348844 43 H 3.087868 4.117740 6.093370 6.142545 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914587 13.233858 13.614322 12.740366 11.365448 33 H 11.060196 12.182108 12.161550 11.015138 9.765894 34 H 6.922372 8.202362 8.661277 7.960892 6.634325 35 H 8.106187 8.962399 8.855170 7.870296 6.884481 36 H 6.273941 7.337938 7.316697 6.226625 4.934836 37 H 2.908707 4.244486 5.284229 5.315812 4.317781 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616935 9.731643 9.749160 8.657158 7.387686 43 H 8.526342 9.742076 9.984982 9.069846 7.752557 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451777 4.168978 0.000000 34 H 10.057360 5.527588 6.131622 0.000000 35 H 9.979625 7.853137 7.020143 4.186052 0.000000 36 H 8.635836 6.862493 4.858607 3.969164 5.131830 37 H 6.626498 9.746352 9.768481 4.951594 7.501964 38 H 4.586214 11.769997 11.276549 6.804391 8.461509 39 H 2.674239 14.047486 13.163671 8.978512 9.868035 40 H 2.674212 13.214411 11.194946 8.584265 8.049063 41 H 4.599808 10.737232 8.879273 6.247454 6.224291 42 H 11.057759 5.194290 2.568195 4.800133 6.248909 43 H 11.347480 4.809825 3.514362 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627840 2.240292 0.000000 39 H 8.339369 4.694283 2.459220 0.000000 40 H 6.545340 6.338980 4.959200 4.302043 0.000000 41 H 4.125778 4.793315 4.296658 4.958208 2.482235 42 H 2.485729 7.482176 8.852180 10.702948 8.919350 43 H 3.242409 6.968731 8.564216 10.616294 9.503305 41 42 43 41 H 0.000000 42 H 6.563706 0.000000 43 H 7.115990 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426996413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000034 0.000025 -0.000017 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000135 -0.000000986 2 9 0.000000292 0.000001420 -0.000000077 3 9 0.000000409 0.000001332 0.000000965 4 8 0.000000085 0.000000905 -0.000000687 5 1 0.000000187 0.000001275 -0.000000872 6 7 0.000000467 0.000002491 0.000000198 7 7 0.000000272 0.000001872 -0.000000514 8 7 0.000000322 0.000001629 0.000000010 9 7 -0.000000064 -0.000000633 -0.000000153 10 7 -0.000000627 -0.000003616 0.000000660 11 6 0.000000482 0.000002497 -0.000000400 12 6 0.000000332 0.000001911 0.000000263 13 6 0.000000159 0.000000943 0.000000062 14 6 0.000000164 0.000000598 -0.000000160 15 6 0.000000178 0.000000873 0.000000305 16 6 0.000000167 0.000001029 -0.000000164 17 6 0.000000233 0.000001367 0.000000122 18 6 0.000000237 0.000001159 0.000000842 19 6 0.000000122 0.000001221 0.000001066 20 6 0.000000126 0.000001020 0.000000886 21 6 -0.000000047 0.000000239 -0.000000046 22 6 0.000000008 -0.000000179 -0.000000241 23 6 -0.000000192 -0.000000938 -0.000001060 24 6 -0.000000232 -0.000001090 -0.000000455 25 6 -0.000000295 -0.000001594 -0.000000237 26 6 -0.000000530 -0.000002051 -0.000000438 27 6 -0.000000463 -0.000002324 -0.000000381 28 6 -0.000000494 -0.000002544 0.000000394 29 6 -0.000000438 -0.000002413 0.000000805 30 6 -0.000000211 -0.000001543 0.000000501 31 6 -0.000000419 -0.000003397 -0.000000037 32 1 0.000000440 0.000002777 -0.000000649 33 1 0.000000383 0.000001822 0.000000844 34 1 0.000000138 0.000000981 -0.000000587 35 1 0.000000306 0.000001039 0.000001010 36 1 0.000000027 0.000000039 0.000000457 37 1 -0.000000224 -0.000001017 -0.000001382 38 1 -0.000000440 -0.000001873 -0.000001067 39 1 -0.000000560 -0.000002819 -0.000000763 40 1 -0.000000314 -0.000002416 0.000001045 41 1 -0.000000168 -0.000001463 0.000000690 42 1 0.000000175 0.000000824 0.000000487 43 1 0.000000115 0.000000781 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001072 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 0.000000073 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 80 DE= -7.73D-12 DEPred=-1.81D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00093 0.00184 0.00248 0.00671 Eigenvalues --- 0.00810 0.01142 0.01339 0.01448 0.01659 Eigenvalues --- 0.01752 0.01782 0.01851 0.01929 0.02023 Eigenvalues --- 0.02037 0.02088 0.02108 0.02140 0.02150 Eigenvalues --- 0.02171 0.02190 0.02206 0.02240 0.02316 Eigenvalues --- 0.02431 0.02484 0.02521 0.02618 0.02691 Eigenvalues --- 0.03080 0.03480 0.03820 0.04868 0.05647 Eigenvalues --- 0.05736 0.05980 0.06357 0.06713 0.07436 Eigenvalues --- 0.07939 0.08441 0.08917 0.10223 0.11855 Eigenvalues --- 0.12739 0.13191 0.13576 0.14489 0.15527 Eigenvalues --- 0.15777 0.15965 0.15995 0.16031 0.16111 Eigenvalues --- 0.16339 0.16981 0.17692 0.18491 0.20960 Eigenvalues --- 0.21812 0.21897 0.22416 0.22667 0.22986 Eigenvalues --- 0.23699 0.23886 0.24084 0.24420 0.24697 Eigenvalues --- 0.25237 0.26019 0.26871 0.27801 0.28417 Eigenvalues --- 0.29447 0.29954 0.31020 0.31626 0.32631 Eigenvalues --- 0.32853 0.33471 0.34170 0.34637 0.34963 Eigenvalues --- 0.35007 0.35258 0.35311 0.35408 0.35437 Eigenvalues --- 0.35473 0.35561 0.35686 0.35934 0.36069 Eigenvalues --- 0.36498 0.37703 0.39316 0.39774 0.42427 Eigenvalues --- 0.42755 0.43396 0.43992 0.45854 0.46297 Eigenvalues --- 0.46727 0.47621 0.48209 0.48751 0.50258 Eigenvalues --- 0.50682 0.51444 0.52146 0.53174 0.54005 Eigenvalues --- 0.55382 0.56905 0.58672 0.59263 0.62805 Eigenvalues --- 0.64221 0.69540 1.29682 Eigenvalue 1 is 5.50D-07 Eigenvector: D87 D88 D85 D86 D92 1 0.50337 0.49900 0.48388 0.47951 0.06286 D83 D90 D99 D4 D84 1 0.06134 0.05851 -0.04876 -0.04830 0.04264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.12599621D-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: 0.27251 0.72749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 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0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.410211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649435 5.299937 7.298009 2 9 0 -1.111999 7.918912 3.843925 3 9 0 3.887965 9.620502 3.884584 4 8 0 3.115886 5.624282 4.903882 5 1 0 3.257191 5.387584 3.965599 6 7 0 5.254048 7.458882 0.949404 7 7 0 4.347848 6.054556 2.457128 8 7 0 4.950359 7.089392 3.081313 9 7 0 2.054752 7.542582 8.479397 10 7 0 -0.391102 9.414567 15.446009 11 6 0 4.553223 6.322049 1.180074 12 6 0 5.482172 7.915863 2.169051 13 6 0 4.939620 7.173901 4.533770 14 6 0 3.540238 6.926834 5.063324 15 6 0 2.419404 8.004955 4.927825 16 6 0 1.063702 7.508178 4.596303 17 6 0 0.116896 8.358405 4.155744 18 6 0 0.344798 9.789791 4.256581 19 6 0 1.632262 10.179279 4.202691 20 6 0 2.658018 9.343995 4.365629 21 6 0 3.076234 7.577530 6.296750 22 6 0 2.297410 6.917381 7.365227 23 6 0 1.011343 5.521741 8.873292 24 6 0 1.324787 6.764744 9.351573 25 6 0 0.953794 7.318429 10.667676 26 6 0 0.291587 6.537845 11.624856 27 6 0 -0.057498 7.072063 12.854779 28 6 0 0.257865 8.405342 13.143957 29 6 0 0.922221 9.194899 12.199245 30 6 0 1.265647 8.649938 10.971059 31 6 0 -0.101651 8.964316 14.419098 32 1 0 4.184436 5.675243 0.397254 33 1 0 6.010475 8.819363 2.436979 34 1 0 0.834959 6.457382 4.724313 35 1 0 -0.487113 10.425548 4.554539 36 1 0 3.703370 8.371787 6.689396 37 1 0 0.448479 4.732477 9.349638 38 1 0 0.048294 5.502022 11.415203 39 1 0 -0.569504 6.464505 13.592291 40 1 0 1.164094 10.226313 12.429962 41 1 0 1.779619 9.252029 10.231465 42 1 0 5.326216 8.148764 4.819775 43 1 0 5.585221 6.391896 4.942431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139576 0.000000 3 F 5.943885 5.281733 0.000000 4 O 2.826220 4.925835 4.195813 0.000000 5 H 3.701015 5.050965 4.280424 0.977941 0.000000 6 N 7.613085 7.008312 3.892822 4.855450 4.168351 7 N 5.593301 5.933714 3.868474 2.772990 1.977339 8 N 5.646129 6.166187 2.860146 2.972137 2.558306 9 N 2.566986 5.626503 5.365699 4.194065 5.144341 10 N 9.353282 11.720283 12.329614 11.738895 12.701434 11 C 6.848782 6.460713 4.317028 4.052106 3.211242 12 C 6.916585 6.803551 2.896609 4.281350 3.817109 13 C 4.688078 6.136206 2.741036 2.421633 2.518792 14 C 3.348992 4.910648 2.960774 1.379180 1.911650 15 C 3.678008 3.695004 2.419714 2.480577 2.911768 16 C 3.538167 2.338472 3.597905 2.802700 3.115461 17 C 4.645076 1.341853 3.985897 4.126630 4.327052 18 C 5.577737 2.406809 3.566661 5.044739 5.286409 19 C 5.778345 3.573365 2.345554 4.841571 5.065269 20 C 5.096125 4.063996 1.349307 3.786241 4.021469 21 C 2.868049 4.865613 3.263616 2.399339 3.203572 22 C 1.743707 5.002670 4.685254 2.898314 3.849536 23 C 1.714023 5.962344 7.068381 4.493977 5.398822 24 C 2.543262 6.132228 6.679312 4.928553 5.885530 25 C 3.989096 7.154834 7.740752 6.384833 7.345177 26 C 4.700827 8.026225 9.074609 7.347295 8.293499 27 C 6.077149 9.111784 10.125493 8.682349 9.635463 28 C 6.764253 9.412956 10.019492 9.154310 10.116573 29 C 6.302514 8.693536 8.838007 8.413310 9.366998 30 C 4.986090 7.548751 7.618181 7.027703 7.980330 31 C 8.197798 10.674641 11.283776 10.585259 11.547747 32 H 7.361216 6.705655 5.273938 4.631856 3.698056 33 H 7.418534 7.315733 2.691177 4.967173 4.657721 34 H 2.937169 2.588783 4.475636 2.434939 2.754509 35 H 6.193815 2.679305 4.498694 6.012968 6.304581 36 H 3.745039 5.611558 3.075766 3.328960 4.064924 37 H 2.444072 6.549911 8.098745 5.260715 6.107856 38 H 4.422192 8.031930 9.402935 7.198775 8.112134 39 H 6.774799 9.871182 11.138623 9.475047 10.415207 40 H 7.130335 9.177403 8.989437 9.034935 9.971949 41 H 4.923530 7.137179 6.698044 6.582499 7.508543 42 H 5.270311 6.515806 2.260346 3.356433 3.554517 43 H 4.715033 6.956382 3.797844 2.586181 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142412 0.000000 10 N 15.679413 14.228786 13.668334 7.617100 0.000000 11 C 1.355269 1.320832 2.088359 7.811029 15.411908 12 C 1.322275 2.198668 1.340933 7.190759 14.595173 13 C 3.609399 2.432195 1.454953 4.901669 12.349661 14 C 4.488269 2.864500 2.437875 3.775628 11.377363 15 C 4.915408 3.691517 3.263984 3.600059 10.978076 16 C 5.555296 4.180276 4.192455 4.007715 11.111566 17 C 6.122099 5.108226 5.111473 4.807788 11.350931 18 C 6.361705 5.763196 5.466680 5.079967 11.219877 19 C 5.576897 5.237819 4.670616 5.041913 11.449497 20 C 4.686536 4.161528 3.462300 4.531236 11.492473 21 C 5.775039 4.321939 3.753620 2.410102 9.955202 22 C 7.085035 5.388711 5.041790 1.300436 8.874856 23 C 9.194622 7.251436 7.177771 2.308171 7.766695 24 C 9.301471 7.561523 7.250264 1.377887 6.863526 25 C 10.628111 8.973856 8.577756 2.459862 5.388414 26 C 11.808455 10.036636 9.746819 3.743282 4.831439 27 C 13.042243 11.338145 10.981783 4.881286 3.509001 28 C 13.212296 11.681715 11.180698 5.072600 2.595985 29 C 12.179384 10.793772 10.188019 4.224931 3.509209 30 C 10.851707 9.419289 8.846496 2.838539 4.832665 31 C 14.573350 13.090206 12.553227 6.476994 1.158039 32 H 2.151814 2.100871 3.128998 8.564084 16.167347 33 H 2.153130 3.226282 2.128805 7.334080 14.511007 34 H 5.897566 4.200332 4.476092 4.094657 11.189412 35 H 7.399935 6.847011 6.547245 5.493367 10.938712 36 H 6.015439 4.867957 4.027130 2.570919 9.722673 37 H 10.054388 8.028678 8.069317 3.351734 7.732567 38 H 11.851673 9.951813 9.798148 4.099844 5.634578 39 H 13.955112 12.179502 11.888651 5.847277 3.488691 40 H 12.497584 11.269306 10.562826 4.858255 3.489141 41 H 10.071926 8.789764 8.115125 2.463260 5.650657 42 H 3.932038 3.305301 2.070214 4.945985 12.132882 43 H 4.146372 2.796716 2.086459 5.128199 12.457052 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629362 4.123023 2.682800 1.561080 0.000000 16 C 5.025364 5.057731 3.890809 2.586368 1.481427 17 C 5.716848 5.738378 4.980424 3.819996 2.454095 18 C 6.261068 5.853375 5.294535 4.365569 2.817836 19 C 5.704950 4.907194 4.481131 3.867746 2.423448 20 C 4.782439 3.852319 3.153298 2.666037 1.471743 21 C 5.471573 4.789667 2.596772 1.469709 1.577363 22 C 6.610540 6.175753 3.881266 2.616003 2.671821 23 C 8.507115 8.406366 6.082141 4.783875 4.869877 24 C 8.797282 8.378397 6.037023 4.829449 4.722907 25 C 10.196237 9.648304 7.316591 6.184804 5.963658 26 C 11.282800 10.874436 8.502486 7.332036 7.178457 27 C 12.574577 12.065849 9.706737 8.583214 8.357148 28 C 12.881176 12.164766 9.877782 8.846275 8.505138 29 C 11.952387 11.092063 8.887262 7.932181 7.518714 30 C 10.587285 9.787405 7.557477 6.560807 6.186100 31 C 14.280097 13.503407 11.240094 10.244276 9.867135 32 H 1.080356 3.137476 4.463971 4.873774 5.391564 33 H 3.152772 1.080372 2.872423 4.072030 4.445601 34 H 5.138621 5.500283 4.171084 2.766559 2.224155 35 H 7.323299 6.900829 6.326379 5.359050 3.800849 36 H 5.939386 4.879090 2.758617 2.181424 2.210490 37 H 9.279948 9.329139 7.023068 5.722471 5.843465 38 H 11.212703 10.992952 8.606647 7.387160 7.346626 39 H 13.428542 13.008445 10.625935 9.478766 9.294059 40 H 12.381011 11.369708 9.269394 8.414272 7.924159 41 H 9.909861 8.971998 6.838709 5.934306 5.485719 42 H 4.145097 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733631 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638577 2.650383 22 C 3.088368 4.139079 4.661235 4.591736 3.875059 23 C 4.716069 5.576913 6.322543 6.625158 6.135160 24 C 4.820109 5.567351 6.005850 6.185837 5.769721 25 C 6.075332 6.647346 6.897873 7.102170 6.835429 26 C 7.137105 7.689772 8.054158 8.375320 8.134547 27 C 8.345640 8.795357 9.026455 9.347123 9.197900 28 C 8.632303 8.989441 8.994982 9.218571 9.148816 29 C 7.789080 8.126880 7.985814 8.088141 8.025008 30 C 6.479345 6.917597 6.872514 6.948676 6.786171 31 C 9.998284 10.283547 10.205757 10.433483 10.432266 32 H 5.543522 6.153900 6.823981 6.425051 5.615842 33 H 5.554499 6.156371 6.029310 4.912826 3.903062 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706780 2.727241 37 H 5.538701 6.343015 7.178189 7.586835 7.140623 38 H 7.180050 7.801499 8.349775 8.741054 8.442033 39 H 9.202413 9.649167 9.952334 10.334984 10.190174 40 H 8.292439 8.546835 8.225932 8.240715 8.248864 41 H 5.942104 6.362201 6.168236 6.101444 5.931953 42 H 4.316169 5.255654 5.274911 4.260174 2.958734 43 H 4.670121 5.864181 6.283161 5.524254 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475239 0.000000 26 C 6.101140 4.723538 3.020202 2.507350 1.401436 27 C 7.285843 5.975340 4.404334 3.778572 2.422153 28 C 7.450685 6.306146 5.207827 4.267559 2.792429 29 C 6.488073 5.517785 4.956006 3.765229 2.422363 30 C 5.126153 4.131381 3.775038 2.485999 1.400789 31 C 8.831458 7.726741 6.621634 5.705494 4.230375 32 H 6.296893 7.325054 9.051812 9.462791 10.891220 33 H 5.004974 6.456936 8.791574 8.601671 9.775848 34 H 2.958142 3.053652 4.256826 4.663254 6.006587 35 H 4.883026 5.287795 6.704053 6.300477 7.007200 36 H 1.085502 2.132784 4.487669 3.915026 4.949388 37 H 4.931485 3.482849 1.080120 2.213149 2.946135 38 H 6.298786 4.843972 2.718302 2.735411 2.162882 39 H 8.231351 6.870270 5.065257 4.654264 3.406317 40 H 6.949001 6.155077 5.899680 4.635166 3.406709 41 H 4.468460 3.732828 4.043505 2.677251 2.147342 42 H 2.751397 4.143585 6.476911 6.201946 7.348842 43 H 3.087868 4.117740 6.093374 6.142544 7.422063 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914588 13.233859 13.614324 12.740369 11.365451 33 H 11.060203 12.182114 12.161551 11.015135 9.765891 34 H 6.922372 8.202365 8.661293 7.960919 6.634353 35 H 8.106170 8.962389 8.855186 7.870340 6.884525 36 H 6.273944 7.337939 7.316692 6.226615 4.934825 37 H 2.908708 4.244489 5.284233 5.315816 4.317785 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874148 3.393409 2.147220 1.083366 42 H 8.616941 9.731646 9.749154 8.657144 7.387672 43 H 8.526351 9.742082 9.984974 9.069826 7.752537 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451776 4.168979 0.000000 34 H 10.057377 5.527583 6.131624 0.000000 35 H 9.979645 7.853138 7.020152 4.186053 0.000000 36 H 8.635831 6.862493 4.858612 3.969166 5.131832 37 H 6.626502 9.746351 9.768485 4.951596 7.501957 38 H 4.586213 11.769999 11.276563 6.804379 8.461471 39 H 2.674239 14.047486 13.163680 8.978508 9.868009 40 H 2.674212 13.214414 11.194938 8.584299 8.049128 41 H 4.599807 10.737236 8.879265 6.247492 6.224364 42 H 11.057752 5.194291 2.568196 4.800133 6.248911 43 H 11.347470 4.809825 3.514361 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627849 2.240292 0.000000 39 H 8.339372 4.694285 2.459219 0.000000 40 H 6.545325 6.338984 4.959200 4.302042 0.000000 41 H 4.125760 4.793318 4.296659 4.958207 2.482235 42 H 2.485730 7.482178 8.852196 10.702956 8.919328 43 H 3.242410 6.968735 8.564241 10.616308 9.503275 41 42 43 41 H 0.000000 42 H 6.563683 0.000000 43 H 7.115957 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423226812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000019 -0.000016 0.000010 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2009 747. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000000243 -0.000001168 2 9 0.000000289 0.000001424 -0.000000127 3 9 0.000000234 0.000001195 0.000001060 4 8 0.000000140 0.000000766 -0.000000644 5 1 0.000000187 0.000001253 -0.000000907 6 7 0.000000486 0.000002575 0.000000117 7 7 0.000000299 0.000001828 -0.000000350 8 7 0.000000110 0.000001549 -0.000000030 9 7 -0.000000148 -0.000000611 0.000000171 10 7 -0.000000665 -0.000003620 0.000000664 11 6 0.000000505 0.000002601 -0.000000241 12 6 0.000000454 0.000001810 0.000000224 13 6 0.000000167 0.000000871 0.000000165 14 6 -0.000000037 0.000000809 -0.000000184 15 6 0.000000178 0.000001049 0.000000153 16 6 0.000000146 0.000000997 -0.000000097 17 6 0.000000167 0.000001201 0.000000158 18 6 0.000000273 0.000001250 0.000000869 19 6 0.000000405 0.000001014 0.000001003 20 6 0.000000269 0.000001217 0.000000628 21 6 0.000000086 0.000000160 0.000000072 22 6 -0.000000094 -0.000000275 -0.000000379 23 6 -0.000000235 -0.000000761 -0.000000761 24 6 -0.000000265 -0.000001039 -0.000000540 25 6 -0.000000320 -0.000001594 -0.000000166 26 6 -0.000000390 -0.000002038 -0.000000628 27 6 -0.000000467 -0.000002493 -0.000000308 28 6 -0.000000474 -0.000002779 0.000000188 29 6 -0.000000364 -0.000002210 0.000000532 30 6 -0.000000260 -0.000001744 0.000000390 31 6 -0.000000476 -0.000003175 0.000000358 32 1 0.000000447 0.000002833 -0.000000662 33 1 0.000000282 0.000001878 0.000000855 34 1 0.000000152 0.000000999 -0.000000580 35 1 0.000000208 0.000001127 0.000001075 36 1 0.000000082 0.000000101 0.000000444 37 1 -0.000000279 -0.000001028 -0.000001379 38 1 -0.000000344 -0.000001916 -0.000001131 39 1 -0.000000516 -0.000002850 -0.000000712 40 1 -0.000000366 -0.000002366 0.000001054 41 1 -0.000000206 -0.000001381 0.000000676 42 1 0.000000153 0.000000822 0.000000444 43 1 0.000000125 0.000000797 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000068 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 81 DE= -2.73D-12 DEPred=-4.41D-11 R= 6.19D-02 Trust test= 6.19D-02 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00000 0.00092 0.00227 0.00255 0.00414 Eigenvalues --- 0.00938 0.01076 0.01366 0.01477 0.01634 Eigenvalues --- 0.01708 0.01819 0.01843 0.01946 0.02004 Eigenvalues --- 0.02036 0.02087 0.02113 0.02129 0.02150 Eigenvalues --- 0.02173 0.02190 0.02206 0.02253 0.02301 Eigenvalues --- 0.02378 0.02519 0.02540 0.02610 0.02721 Eigenvalues --- 0.03109 0.03510 0.03658 0.05135 0.05601 Eigenvalues --- 0.05850 0.05888 0.06337 0.06708 0.07372 Eigenvalues --- 0.07845 0.08392 0.08806 0.09478 0.10957 Eigenvalues --- 0.12203 0.13035 0.13859 0.14444 0.15504 Eigenvalues --- 0.15710 0.15952 0.15980 0.15996 0.16033 Eigenvalues --- 0.16192 0.17006 0.17656 0.18546 0.20636 Eigenvalues --- 0.21669 0.21887 0.22425 0.22653 0.23099 Eigenvalues --- 0.23385 0.23837 0.23986 0.24406 0.24716 Eigenvalues --- 0.25359 0.25961 0.26942 0.27491 0.28524 Eigenvalues --- 0.29434 0.30054 0.30634 0.31432 0.32559 Eigenvalues --- 0.32784 0.33040 0.34163 0.34248 0.34948 Eigenvalues --- 0.35010 0.35257 0.35289 0.35378 0.35433 Eigenvalues --- 0.35468 0.35476 0.35668 0.35934 0.36068 Eigenvalues --- 0.36126 0.37538 0.39016 0.39486 0.42366 Eigenvalues --- 0.42533 0.43195 0.43658 0.45614 0.45929 Eigenvalues --- 0.46290 0.46997 0.47483 0.48525 0.48631 Eigenvalues --- 0.50270 0.51215 0.52024 0.52177 0.53437 Eigenvalues --- 0.54202 0.55336 0.56930 0.58895 0.60296 Eigenvalues --- 0.63085 0.67599 1.29333 Eigenvalue 1 is 3.00D-06 Eigenvector: D88 D87 D86 D85 D79 1 0.49073 0.48581 0.45334 0.44841 -0.08483 D77 D54 D80 D75 D53 1 -0.07788 0.07207 -0.07014 -0.06890 0.06837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.68294088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82361 0.17639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 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0.00000 0.00455 D92 -3.13176 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.13675 -0.00000 -0.00000 0.00000 0.00000 3.13676 D94 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D100 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.053024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649458 5.299927 7.298021 2 9 0 -1.111996 7.918939 3.843927 3 9 0 3.887986 9.620492 3.884589 4 8 0 3.115870 5.624282 4.903879 5 1 0 3.257178 5.387583 3.965597 6 7 0 5.254040 7.458881 0.949402 7 7 0 4.347839 6.054550 2.457123 8 7 0 4.950352 7.089383 3.081311 9 7 0 2.054747 7.542585 8.479396 10 7 0 -0.391124 9.414564 15.446004 11 6 0 4.553214 6.322048 1.180070 12 6 0 5.482166 7.915856 2.169051 13 6 0 4.939615 7.173886 4.533768 14 6 0 3.540232 6.926830 5.063323 15 6 0 2.419407 8.004963 4.927832 16 6 0 1.063700 7.508196 4.596314 17 6 0 0.116902 8.358426 4.155744 18 6 0 0.344816 9.789810 4.256568 19 6 0 1.632283 10.179286 4.202672 20 6 0 2.658033 9.343997 4.365626 21 6 0 3.076237 7.577528 6.296752 22 6 0 2.297413 6.917380 7.365230 23 6 0 1.011362 5.521733 8.873303 24 6 0 1.324791 6.764743 9.351575 25 6 0 0.953793 7.318429 10.667677 26 6 0 0.291616 6.537833 11.624868 27 6 0 -0.057473 7.072050 12.854790 28 6 0 0.257856 8.405339 13.143955 29 6 0 0.922183 9.194908 12.199233 30 6 0 1.265614 8.649947 10.971048 31 6 0 -0.101667 8.964313 14.419095 32 1 0 4.184424 5.675248 0.397247 33 1 0 6.010466 8.819357 2.436983 34 1 0 0.834948 6.457403 4.724335 35 1 0 -0.487088 10.425578 4.554523 36 1 0 3.703383 8.371778 6.689397 37 1 0 0.448505 4.732467 9.349652 38 1 0 0.048352 5.502001 11.415222 39 1 0 -0.569457 6.464482 13.592310 40 1 0 1.164030 10.226329 12.429941 41 1 0 1.779564 9.252048 10.231446 42 1 0 5.326221 8.148744 4.819776 43 1 0 5.585210 6.391873 4.942424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139612 0.000000 3 F 5.943888 5.281738 0.000000 4 O 2.826213 4.925830 4.195809 0.000000 5 H 3.701012 5.050965 4.280421 0.977941 0.000000 6 N 7.613084 7.008306 3.892812 4.855452 4.168354 7 N 5.593300 5.933715 3.868471 2.772994 1.977343 8 N 5.646122 6.166183 2.860138 2.972137 2.558305 9 N 2.566987 5.626498 5.365698 4.194066 5.144342 10 N 9.353280 11.720271 12.329620 11.738894 12.701434 11 C 6.848784 6.460712 4.317022 4.052110 3.211246 12 C 6.916579 6.803543 2.896595 4.281349 3.817108 13 C 4.688064 6.136202 2.741029 2.421631 2.518788 14 C 3.348986 4.910645 2.960771 1.379180 1.911650 15 C 3.678020 3.695004 2.419714 2.480580 2.911776 16 C 3.538189 2.338471 3.597908 2.802700 3.115469 17 C 4.645110 1.341853 3.985901 4.126628 4.327054 18 C 5.577775 2.406810 3.566664 5.044738 5.286409 19 C 5.778375 3.573365 2.345554 4.841568 5.065265 20 C 5.096142 4.063998 1.349307 3.786240 4.021469 21 C 2.868049 4.865615 3.263613 2.399340 3.203574 22 C 1.743708 5.002676 4.685254 2.898313 3.849537 23 C 1.714024 5.962371 7.068384 4.493973 5.398820 24 C 2.543262 6.132234 6.679313 4.928551 5.885529 25 C 3.989095 7.154835 7.740754 6.384831 7.345177 26 C 4.700825 8.026245 9.074612 7.347290 8.293495 27 C 6.077147 9.111799 10.125498 8.682345 9.635460 28 C 6.764251 9.412949 10.019497 9.154309 10.116572 29 C 6.302514 8.693510 8.838010 8.413311 9.366999 30 C 4.986091 7.548725 7.618182 7.027705 7.980331 31 C 8.197796 10.674631 11.283781 10.585257 11.547747 32 H 7.361222 6.705656 5.273934 4.631861 3.698062 33 H 7.418522 7.315717 2.691153 4.967169 4.657718 34 H 2.937182 2.588783 4.475639 2.434940 2.754523 35 H 6.193860 2.679309 4.498694 6.012969 6.304582 36 H 3.745036 5.611563 3.075763 3.328960 4.064924 37 H 2.444073 6.549945 8.098749 5.260710 6.107853 38 H 4.422186 8.031968 9.402936 7.198764 8.112125 39 H 6.774795 9.871208 11.138628 9.475040 10.415202 40 H 7.130336 9.177362 8.989439 9.034939 9.971953 41 H 4.923532 7.137135 6.698044 6.582504 7.508548 42 H 5.270298 6.515806 2.260340 3.356431 3.554515 43 H 4.715010 6.956378 3.797837 2.586179 2.717080 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181888 6.613645 6.142414 0.000000 10 N 15.679415 14.228792 13.668338 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411911 12 C 1.322275 2.198668 1.340933 7.190757 14.595176 13 C 3.609400 2.432194 1.454953 4.901671 12.349668 14 C 4.488270 2.864505 2.437875 3.775629 11.377365 15 C 4.915410 3.691527 3.263987 3.600052 10.978069 16 C 5.555300 4.180287 4.192458 4.007703 11.111549 17 C 6.122091 5.108228 5.111469 4.807786 11.350925 18 C 6.361687 5.763191 5.466672 5.079977 11.219889 19 C 5.576872 5.237809 4.670603 5.041928 11.449519 20 C 4.686523 4.161526 3.462293 4.531241 11.492481 21 C 5.775037 4.321943 3.753619 2.410103 9.955205 22 C 7.085035 5.388715 5.041789 1.300436 8.874856 23 C 9.194621 7.251437 7.177767 2.308172 7.766692 24 C 9.301470 7.561526 7.250262 1.377886 6.863525 25 C 10.628110 8.973859 8.577756 2.459862 5.388413 26 C 11.808453 10.036636 9.746814 3.743281 4.831439 27 C 13.042242 11.338147 10.981781 4.881285 3.509001 28 C 13.212296 11.681719 11.180701 5.072600 2.595985 29 C 12.179387 10.793780 10.188026 4.224933 3.509210 30 C 10.851708 9.419296 8.846503 2.838540 4.832665 31 C 14.573351 13.090211 12.553231 6.476994 1.158039 32 H 2.151813 2.100872 3.128997 8.564088 16.167350 33 H 2.153130 3.226281 2.128805 7.334073 14.511005 34 H 5.897580 4.200351 4.476100 4.094633 11.189381 35 H 7.399915 6.847007 6.547236 5.493378 10.938726 36 H 6.015435 4.867958 4.027127 2.570926 9.722683 37 H 10.054388 8.028679 8.069311 3.351734 7.732561 38 H 11.851665 9.951807 9.798136 4.099839 5.634579 39 H 13.955109 12.179501 11.888645 5.847276 3.488691 40 H 12.497589 11.269317 10.562838 4.858257 3.489141 41 H 10.071930 8.789774 8.115137 2.463263 5.650657 42 H 3.932037 3.305301 2.070214 4.945987 12.132892 43 H 4.146372 2.796711 2.086458 5.128204 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058516 3.622995 1.516489 0.000000 15 C 4.629369 4.123022 2.682802 1.561082 0.000000 16 C 5.025373 5.057731 3.890809 2.586367 1.481427 17 C 5.716846 5.738369 4.980422 3.819994 2.454096 18 C 6.261056 5.853358 5.294533 4.365569 2.817836 19 C 5.704932 4.907172 4.481127 3.867746 2.423448 20 C 4.782432 3.852305 3.153295 2.666037 1.471744 21 C 5.471574 4.789663 2.596770 1.469709 1.577362 22 C 6.610542 6.175749 3.881263 2.616001 2.671821 23 C 8.507117 8.406361 6.082132 4.783871 4.869883 24 C 8.797283 8.378394 6.037020 4.829447 4.722905 25 C 10.196239 9.648302 7.316591 6.184803 5.963654 26 C 11.282800 10.874430 8.502479 7.332032 7.178457 27 C 12.574578 12.065845 9.706733 8.583211 8.357148 28 C 12.881178 12.164766 9.877786 8.846275 8.505133 29 C 11.952391 11.092067 8.887274 7.932185 7.518704 30 C 10.587289 9.787408 7.557487 6.560810 6.186089 31 C 14.280100 13.503408 11.240099 10.244278 9.867129 32 H 1.080355 3.137475 4.463971 4.873778 5.391573 33 H 3.152771 1.080371 2.872422 4.072024 4.445590 34 H 5.138641 5.500290 4.171085 2.766557 2.224154 35 H 7.323287 6.900810 6.326376 5.359050 3.800848 36 H 5.939384 4.879084 2.758614 2.181423 2.210488 37 H 9.279951 9.329134 7.023057 5.722466 5.843473 38 H 11.212698 10.992939 8.606629 7.387150 7.346629 39 H 13.428542 13.008438 10.625926 9.478761 9.294060 40 H 12.381017 11.369716 9.269412 8.414278 7.924145 41 H 9.909866 8.972005 6.838728 5.934313 5.485703 42 H 4.145096 2.665501 1.087020 2.177647 2.912373 43 H 3.901948 3.166186 1.093314 2.117246 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332826 0.000000 21 C 2.635641 3.735155 4.064137 3.638588 2.650388 22 C 3.088367 4.139088 4.661252 4.591754 3.875067 23 C 4.716079 5.576939 6.322579 6.625189 6.135175 24 C 4.820104 5.567359 6.005871 6.185860 5.769730 25 C 6.075322 6.647349 6.897891 7.102193 6.835438 26 C 7.137106 7.689792 8.054193 8.375354 8.134561 27 C 8.345638 8.795372 9.026487 9.347156 9.197914 28 C 8.632289 8.989439 8.994997 9.218594 9.148825 29 C 7.789056 8.126862 7.985811 8.088153 8.025011 30 C 6.479321 6.917579 6.872510 6.948686 6.786173 31 C 9.998269 10.283543 10.205770 10.433505 10.432274 32 H 5.543535 6.153899 6.823970 6.425032 5.615836 33 H 5.554490 6.156354 6.029284 4.912795 3.903039 34 H 1.082996 2.110160 3.400584 3.841912 3.432890 35 H 3.304211 2.190193 1.088596 2.162450 3.331259 36 H 3.477744 4.391176 4.382859 3.706797 2.727247 37 H 5.538714 6.343045 7.178229 7.586868 7.140640 38 H 7.180060 7.801531 8.349822 8.741093 8.442048 39 H 9.202417 9.649191 9.952375 10.335024 10.190191 40 H 8.292408 8.546805 8.225916 8.240717 8.248862 41 H 5.942070 6.362166 6.168214 6.101440 5.931948 42 H 4.316170 5.255655 5.274912 4.260175 2.958734 43 H 4.670120 5.864178 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539923 1.475239 0.000000 26 C 6.101139 4.723536 3.020199 2.507348 1.401436 27 C 7.285843 5.975339 4.404331 3.778572 2.422153 28 C 7.450687 6.306146 5.207823 4.267558 2.792428 29 C 6.488077 5.517787 4.956004 3.765229 2.422362 30 C 5.126157 4.131383 3.775037 2.485999 1.400789 31 C 8.831461 7.726741 6.621631 5.705493 4.230374 32 H 6.296897 7.325059 9.051818 9.462795 10.891224 33 H 5.004963 6.456927 8.791563 8.601662 9.775841 34 H 2.958134 3.053639 4.256822 4.663235 6.006564 35 H 4.883035 5.287814 6.704096 6.300502 7.007222 36 H 1.085502 2.132786 4.487669 3.915030 4.949394 37 H 4.931485 3.482849 1.080120 2.213148 2.946133 38 H 6.298781 4.843966 2.718296 2.735407 2.162881 39 H 8.231350 6.870268 5.065253 4.654262 3.406316 40 H 6.949006 6.155079 5.899678 4.635166 3.406708 41 H 4.468466 3.732832 4.043505 2.677252 2.147343 42 H 2.751395 4.143582 6.476903 6.201944 7.348843 43 H 3.087868 4.117737 6.093360 6.142542 7.422065 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914591 13.233863 13.614327 12.740372 11.365455 33 H 11.060191 12.182105 12.161546 11.015134 9.765889 34 H 6.922357 8.202348 8.661264 7.960882 6.634316 35 H 8.106214 8.962429 8.855205 7.870335 6.884520 36 H 6.273945 7.337943 7.316701 6.226629 4.934839 37 H 2.908705 4.244484 5.284228 5.315812 4.317782 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616934 9.731643 9.749160 8.657158 7.387684 43 H 8.526341 9.742076 9.984982 9.069846 7.752556 31 32 33 34 35 31 C 0.000000 32 H 15.026668 0.000000 33 H 13.451773 4.168977 0.000000 34 H 10.057347 5.527607 6.131622 0.000000 35 H 9.979660 7.853127 7.020123 4.186051 0.000000 36 H 8.635840 6.862494 4.858599 3.969159 5.131844 37 H 6.626496 9.746358 9.768474 4.951596 7.502007 38 H 4.586214 11.770000 11.276544 6.804374 8.461530 39 H 2.674239 14.047489 13.163667 8.978496 9.868062 40 H 2.674211 13.214418 11.194942 8.584257 8.049105 41 H 4.599807 10.737239 8.879268 6.247448 6.224334 42 H 11.057759 5.194290 2.568193 4.800133 6.248911 43 H 11.347480 4.809822 3.514364 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627843 2.240286 0.000000 39 H 8.339373 4.694280 2.459221 0.000000 40 H 6.545344 6.338980 4.959200 4.302043 0.000000 41 H 4.125780 4.793317 4.296658 4.958208 2.482234 42 H 2.485725 7.482168 8.852178 10.702948 8.919350 43 H 3.242408 6.968718 8.564216 10.616295 9.503305 41 42 43 41 H 0.000000 42 H 6.563705 0.000000 43 H 7.115988 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4420459678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000008 0.000010 -0.000007 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1689 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 0.000000123 -0.000000870 2 9 0.000000295 0.000001478 -0.000000063 3 9 0.000000477 0.000001443 0.000000853 4 8 0.000000015 0.000000613 -0.000000828 5 1 0.000000080 0.000001298 -0.000000903 6 7 0.000000400 0.000002372 0.000000593 7 7 0.000000172 0.000001861 -0.000000701 8 7 0.000000415 0.000001692 -0.000000001 9 7 0.000000065 -0.000000803 -0.000000332 10 7 -0.000000488 -0.000003693 0.000000437 11 6 0.000000298 0.000002115 -0.000000642 12 6 0.000000321 0.000002444 0.000000544 13 6 0.000000380 0.000000993 -0.000000221 14 6 0.000000306 0.000001276 -0.000000119 15 6 -0.000000044 0.000000282 -0.000000222 16 6 0.000000464 0.000001078 -0.000000186 17 6 0.000000105 0.000001379 0.000000210 18 6 0.000000295 0.000000915 0.000000789 19 6 0.000000230 0.000001569 0.000001396 20 6 -0.000000058 0.000000838 0.000001087 21 6 0.000000050 0.000000184 0.000000303 22 6 0.000000097 0.000000011 -0.000000269 23 6 -0.000000277 -0.000001037 -0.000001265 24 6 -0.000000143 -0.000001029 -0.000000242 25 6 -0.000000285 -0.000001672 -0.000000328 26 6 -0.000000440 -0.000001955 -0.000000458 27 6 -0.000000543 -0.000002856 -0.000000745 28 6 -0.000000428 -0.000002365 0.000000353 29 6 -0.000000228 -0.000002359 0.000000501 30 6 -0.000000282 -0.000001515 0.000000480 31 6 -0.000000695 -0.000003172 0.000000624 32 1 0.000000422 0.000002643 -0.000000644 33 1 0.000000536 0.000001789 0.000000824 34 1 0.000000128 0.000000962 -0.000000590 35 1 0.000000260 0.000001018 0.000000918 36 1 -0.000000039 -0.000000037 0.000000462 37 1 -0.000000246 -0.000001044 -0.000001401 38 1 -0.000000485 -0.000001800 -0.000000944 39 1 -0.000000609 -0.000002794 -0.000000646 40 1 -0.000000317 -0.000002342 0.000001126 41 1 -0.000000195 -0.000001531 0.000000744 42 1 0.000000217 0.000000815 0.000000538 43 1 0.000000061 0.000000810 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000156 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 69 82 DE= 1.23D-11 DEPred=-2.05D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00000 0.00059 0.00185 0.00230 0.00297 Eigenvalues --- 0.00868 0.01174 0.01286 0.01439 0.01628 Eigenvalues --- 0.01786 0.01811 0.01854 0.01991 0.02001 Eigenvalues --- 0.02038 0.02085 0.02100 0.02123 0.02149 Eigenvalues --- 0.02179 0.02189 0.02206 0.02270 0.02295 Eigenvalues --- 0.02438 0.02521 0.02569 0.02579 0.02978 Eigenvalues --- 0.03312 0.03407 0.03695 0.04988 0.05631 Eigenvalues --- 0.05748 0.05969 0.06076 0.06709 0.07413 Eigenvalues --- 0.07522 0.08435 0.09122 0.10477 0.11843 Eigenvalues --- 0.12372 0.12996 0.14203 0.14970 0.15612 Eigenvalues --- 0.15779 0.15946 0.15997 0.16018 0.16047 Eigenvalues --- 0.16594 0.16962 0.17738 0.18982 0.20801 Eigenvalues --- 0.21166 0.21906 0.22591 0.22965 0.23235 Eigenvalues --- 0.23559 0.23865 0.24038 0.24455 0.24677 Eigenvalues --- 0.25370 0.25981 0.27421 0.27872 0.28303 Eigenvalues --- 0.29805 0.30369 0.31239 0.31732 0.32413 Eigenvalues --- 0.32976 0.33983 0.34225 0.34810 0.34985 Eigenvalues --- 0.35213 0.35243 0.35310 0.35378 0.35434 Eigenvalues --- 0.35479 0.35499 0.35755 0.35937 0.36065 Eigenvalues --- 0.37076 0.37424 0.39399 0.40032 0.41268 Eigenvalues --- 0.42462 0.43382 0.44101 0.45850 0.46119 Eigenvalues --- 0.46628 0.47305 0.48505 0.48541 0.49501 Eigenvalues --- 0.50135 0.51292 0.52011 0.52886 0.54017 Eigenvalues --- 0.55264 0.56868 0.58119 0.58708 0.62758 Eigenvalues --- 0.68059 0.69139 1.29928 Eigenvalue 1 is 1.19D-08 Eigenvector: D88 D87 D86 D85 D90 1 0.50746 0.50189 0.47003 0.46445 0.06141 D92 D83 D79 D80 D77 1 0.05586 0.05250 -0.05226 -0.04651 -0.04612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.28359333D-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: 0.23450 0.76550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00001 0.00001 2.60628 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56108 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00002 -0.00002 2.95000 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77734 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00002 0.00002 2.98080 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00001 -0.00001 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 -0.00000 -0.00000 1.79500 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91040 A21 1.97950 -0.00000 0.00000 -0.00001 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0.01116 D91 0.00455 0.00000 -0.00000 -0.00000 -0.00000 0.00455 D92 -3.13175 -0.00000 -0.00000 -0.00000 -0.00000 -3.13176 D93 3.13676 0.00000 -0.00000 0.00000 -0.00000 3.13676 D94 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00353 D96 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13407 D100 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.761242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649558 5.299897 7.298043 2 9 0 -1.111998 7.918958 3.844050 3 9 0 3.888000 9.620472 3.884575 4 8 0 3.115907 5.624266 4.903905 5 1 0 3.257164 5.387576 3.965613 6 7 0 5.253968 7.458907 0.949370 7 7 0 4.347787 6.054569 2.457096 8 7 0 4.950337 7.089383 3.081281 9 7 0 2.054783 7.542578 8.479398 10 7 0 -0.391241 9.414599 15.445939 11 6 0 4.553129 6.322085 1.180041 12 6 0 5.482140 7.915860 2.169018 13 6 0 4.939641 7.173869 4.533741 14 6 0 3.540267 6.926823 5.063327 15 6 0 2.419440 8.004939 4.927834 16 6 0 1.063722 7.508181 4.596351 17 6 0 0.116913 8.358428 4.155833 18 6 0 0.344841 9.789807 4.256680 19 6 0 1.632309 10.179280 4.202739 20 6 0 2.658058 9.343979 4.365643 21 6 0 3.076290 7.577517 6.296762 22 6 0 2.297476 6.917364 7.365241 23 6 0 1.011435 5.521708 8.873314 24 6 0 1.324828 6.764733 9.351574 25 6 0 0.953797 7.318430 10.667662 26 6 0 0.291591 6.537843 11.624841 27 6 0 -0.057528 7.072068 12.854750 28 6 0 0.257799 8.405360 13.143914 29 6 0 0.922153 9.194921 12.199203 30 6 0 1.265615 8.649952 10.971032 31 6 0 -0.101755 8.964345 14.419039 32 1 0 4.184302 5.675303 0.397221 33 1 0 6.010460 8.819350 2.436946 34 1 0 0.834969 6.457389 4.724369 35 1 0 -0.487048 10.425573 4.554678 36 1 0 3.703426 8.371781 6.689390 37 1 0 0.448588 4.732434 9.349662 38 1 0 0.048327 5.502012 11.415195 39 1 0 -0.569533 6.464508 13.592261 40 1 0 1.163996 10.226344 12.429911 41 1 0 1.779586 9.252046 10.231440 42 1 0 5.326267 8.148720 4.819746 43 1 0 5.585234 6.391843 4.942371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139624 0.000000 3 F 5.943884 5.281739 0.000000 4 O 2.826179 4.925858 4.195810 0.000000 5 H 3.700969 5.050965 4.280413 0.977941 0.000000 6 N 7.613064 7.008305 3.892770 4.855467 4.168376 7 N 5.593275 5.933704 3.868432 2.773006 1.977362 8 N 5.646102 6.166191 2.860114 2.972147 2.558324 9 N 2.566987 5.626421 5.365699 4.194049 5.144318 10 N 9.353280 11.720080 12.329616 11.738876 12.701405 11 C 6.848761 6.460697 4.316973 4.052125 3.211268 12 C 6.916563 6.803557 2.896571 4.281363 3.817132 13 C 4.688047 6.136218 2.741028 2.421631 2.518798 14 C 3.348973 4.910655 2.960764 1.379185 1.911650 15 C 3.678023 3.695001 2.419712 2.480573 2.911742 16 C 3.538200 2.338472 3.597908 2.802710 3.115443 17 C 4.645115 1.341851 3.985904 4.126647 4.327045 18 C 5.577765 2.406807 3.566667 5.044743 5.286396 19 C 5.778372 3.573364 2.345557 4.841575 5.065256 20 C 5.096139 4.063996 1.349308 3.786240 4.021453 21 C 2.868044 4.865607 3.263616 2.399335 3.203563 22 C 1.743707 5.002648 4.685253 2.898294 3.849510 23 C 1.714025 5.962321 7.068381 4.493944 5.398780 24 C 2.543262 6.132143 6.679310 4.928528 5.885496 25 C 3.989097 7.154707 7.740751 6.384811 7.345146 26 C 4.700827 8.026099 9.074607 7.347270 8.293463 27 C 6.077148 9.111633 10.125492 8.682324 9.635427 28 C 6.764252 9.412779 10.019492 9.154289 10.116542 29 C 6.302515 8.693356 8.838008 8.413293 9.366972 30 C 4.986094 7.548594 7.618181 7.027687 7.980305 31 C 8.197797 10.674448 11.283776 10.585238 11.547716 32 H 7.361195 6.705625 5.273879 4.631876 3.698079 33 H 7.418509 7.315740 2.691145 4.967180 4.657739 34 H 2.937199 2.588789 4.475639 2.434954 2.754494 35 H 6.193843 2.679305 4.498697 6.012969 6.304565 36 H 3.745037 5.611534 3.075757 3.328960 4.064923 37 H 2.444072 6.549895 8.098744 5.260676 6.107806 38 H 4.422187 8.031825 9.402927 7.198742 8.112090 39 H 6.774797 9.871035 11.138621 9.475020 10.415169 40 H 7.130338 9.177211 8.989441 9.034924 9.971930 41 H 4.923535 7.137025 6.698047 6.582489 7.508525 42 H 5.270288 6.515829 2.260357 3.356433 3.554526 43 H 4.714985 6.956386 3.797840 2.586162 2.717080 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181876 6.613634 6.142416 0.000000 10 N 15.679402 14.228782 13.668352 7.617099 0.000000 11 C 1.355268 1.320833 2.088357 7.811014 15.411888 12 C 1.322274 2.198670 1.340934 7.190758 14.595187 13 C 3.609399 2.432196 1.454954 4.901690 12.349707 14 C 4.488265 2.864499 2.437873 3.775627 11.377365 15 C 4.915371 3.691478 3.263961 3.600050 10.978051 16 C 5.555273 4.180249 4.192445 4.007672 11.111477 17 C 6.122080 5.108206 5.111469 4.807719 11.350781 18 C 6.361675 5.763166 5.466666 5.079890 11.219721 19 C 5.576850 5.237780 4.670594 5.041874 11.449412 20 C 4.686488 4.161485 3.462273 4.531221 11.492440 21 C 5.775028 4.321933 3.753617 2.410103 9.955204 22 C 7.085021 5.388699 5.041783 1.300437 8.874856 23 C 9.194603 7.251416 7.177757 2.308173 7.766692 24 C 9.301454 7.561510 7.250261 1.377886 6.863525 25 C 10.628095 8.973846 8.577760 2.459861 5.388412 26 C 11.808439 10.036624 9.746821 3.743281 4.831436 27 C 13.042228 11.338135 10.981789 4.881285 3.509000 28 C 13.212282 11.681708 11.180710 5.072599 2.595985 29 C 12.179372 10.793768 10.188034 4.224931 3.509211 30 C 10.851694 9.419284 8.846509 2.838540 4.832665 31 C 14.573336 13.090199 12.553241 6.476992 1.158039 32 H 2.151813 2.100870 3.128995 8.564061 16.167308 33 H 2.153129 3.226283 2.128806 7.334081 14.511030 34 H 5.897559 4.200319 4.476092 4.094609 11.189314 35 H 7.399906 6.846982 6.547230 5.493268 10.938502 36 H 6.015425 4.867955 4.027130 2.570940 9.722702 37 H 10.054364 8.028652 8.069296 3.351736 7.732566 38 H 11.851651 9.951794 9.798140 4.099839 5.634577 39 H 13.955096 12.179490 11.888655 5.847277 3.488689 40 H 12.497576 11.269307 10.562849 4.858257 3.489143 41 H 10.071916 8.789763 8.115142 2.463263 5.650657 42 H 3.932033 3.305300 2.070212 4.946015 12.132944 43 H 4.146375 2.796716 2.086459 5.128238 12.457137 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058510 3.622995 1.516490 0.000000 15 C 4.629317 4.123001 2.682798 1.561072 0.000000 16 C 5.025331 5.057723 3.890814 2.586371 1.481424 17 C 5.716820 5.738376 4.980432 3.819998 2.454092 18 C 6.261029 5.853362 5.294533 4.365558 2.817829 19 C 5.704897 4.907168 4.481128 3.867738 2.423448 20 C 4.782384 3.852289 3.153293 2.666027 1.471742 21 C 5.471562 4.789662 2.596778 1.469707 1.577373 22 C 6.610524 6.175744 3.881266 2.615995 2.671825 23 C 8.507094 8.406352 6.082133 4.783863 4.869880 24 C 8.797262 8.378392 6.037035 4.829442 4.722898 25 C 10.196217 9.648304 7.316615 6.184801 5.963643 26 C 11.282779 10.874435 8.502506 7.332031 7.178441 27 C 12.574556 12.065852 9.706763 8.583210 8.357129 28 C 12.881155 12.164773 9.877819 8.846274 8.505116 29 C 11.952368 11.092074 8.887304 7.932183 7.518692 30 C 10.587267 9.787412 7.557514 6.560808 6.186081 31 C 14.280076 13.503416 11.240134 10.244276 9.867110 32 H 1.080355 3.137474 4.463971 4.873769 5.391512 33 H 3.152769 1.080371 2.872422 4.072025 4.445584 34 H 5.138606 5.500286 4.171093 2.766567 2.224152 35 H 7.323262 6.900814 6.326372 5.359034 3.800840 36 H 5.939375 4.879083 2.758631 2.181423 2.210492 37 H 9.279922 9.329121 7.023052 5.722455 5.843467 38 H 11.212677 10.992942 8.606653 7.387148 7.346609 39 H 13.428520 13.008446 10.625958 9.478761 9.294040 40 H 12.380995 11.369725 9.269445 8.414278 7.924137 41 H 9.909845 8.972009 6.838753 5.934311 5.485702 42 H 4.145092 2.665498 1.087021 2.177651 2.912388 43 H 3.901953 3.166188 1.093313 2.117245 3.553104 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416191 1.452917 0.000000 19 C 2.759165 2.369415 1.346169 0.000000 20 C 2.442394 2.733633 2.358306 1.332827 0.000000 21 C 2.635646 3.735145 4.064108 3.638569 2.650382 22 C 3.088360 4.139060 4.661208 4.591728 3.875057 23 C 4.716060 5.576897 6.322525 6.625159 6.135163 24 C 4.820066 5.567284 6.005780 6.185805 5.769707 25 C 6.075270 6.647247 6.897770 7.102117 6.835408 26 C 7.137045 7.689677 8.054062 8.375272 8.134527 27 C 8.345570 8.795244 9.026340 9.347064 9.197876 28 C 8.632223 8.989308 8.994843 9.218497 9.148786 29 C 7.788998 8.126742 7.985666 8.088060 8.024976 30 C 6.479271 6.917474 6.872381 6.948604 6.786143 31 C 9.998198 10.283403 10.205606 10.433400 10.432232 32 H 5.543479 6.153858 6.823930 6.424987 5.615780 33 H 5.554494 6.156371 6.029299 4.912804 3.903038 34 H 1.082996 2.110162 3.400583 3.841916 3.432891 35 H 3.304210 2.190191 1.088596 2.162451 3.331257 36 H 3.477737 4.391146 4.382803 3.706752 2.727226 37 H 5.538694 6.343004 7.178179 7.586840 7.140627 38 H 7.179998 7.801420 8.349697 8.741015 8.442013 39 H 9.202346 9.649058 9.952225 10.334929 10.190151 40 H 8.292354 8.546688 8.225770 8.240625 8.248831 41 H 5.942032 6.362078 6.168098 6.101367 5.931925 42 H 4.316189 5.255676 5.274923 4.260188 2.958749 43 H 4.670119 5.864182 6.283156 5.524252 4.197152 21 22 23 24 25 21 C 0.000000 22 C 1.477836 0.000000 23 C 3.889550 2.424055 0.000000 24 C 3.613878 2.216948 1.368231 0.000000 25 C 4.865889 3.587801 2.539925 1.475240 0.000000 26 C 6.101139 4.723537 3.020200 2.507350 1.401437 27 C 7.285842 5.975339 4.404330 3.778572 2.422153 28 C 7.450685 6.306146 5.207824 4.267558 2.792428 29 C 6.488075 5.517786 4.956006 3.765230 2.422362 30 C 5.126155 4.131383 3.775041 2.486001 1.400790 31 C 8.831458 7.726740 6.621632 5.705492 4.230373 32 H 6.296879 7.325035 9.051786 9.462763 10.891189 33 H 5.004966 6.456926 8.791560 8.601667 9.775852 34 H 2.958145 3.053639 4.256805 4.663201 6.006517 35 H 4.882997 5.287757 6.704026 6.300386 7.007064 36 H 1.085501 2.132792 4.487679 3.915043 4.949411 37 H 4.931482 3.482849 1.080119 2.213151 2.946139 38 H 6.298780 4.843967 2.718294 2.735406 2.162881 39 H 8.231350 6.870269 5.065253 4.654263 3.406317 40 H 6.949005 6.155080 5.899682 4.635168 3.406709 41 H 4.468465 3.732833 4.043511 2.677255 2.147344 42 H 2.751408 4.143592 6.476912 6.201968 7.348878 43 H 3.087879 4.117745 6.093364 6.142571 7.422111 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407559 1.400255 0.000000 29 C 2.790621 2.428172 1.399019 0.000000 30 C 2.416028 2.790845 2.407682 1.386853 0.000000 31 C 3.721582 2.455538 1.437946 2.455449 3.722539 32 H 11.914556 13.233824 13.614288 12.740334 11.365419 33 H 11.060206 12.182122 12.161565 11.015152 9.765904 34 H 6.922301 8.202285 8.661204 7.960831 6.634274 35 H 8.106043 8.962236 8.855001 7.870141 6.884349 36 H 6.273965 7.337963 7.316718 6.226643 4.934852 37 H 2.908709 4.244488 5.284234 5.315820 4.317791 38 H 1.084469 2.132744 3.385524 3.875025 3.404202 39 H 2.148873 1.084067 2.156942 3.408943 3.874890 40 H 3.874825 3.409115 2.155685 1.084226 2.150271 41 H 3.394495 3.874151 3.393409 2.147219 1.083365 42 H 8.616972 9.731686 9.749205 8.657202 7.387723 43 H 8.526393 9.742135 9.985045 9.069905 7.752607 31 32 33 34 35 31 C 0.000000 32 H 15.026626 0.000000 33 H 13.451794 4.168976 0.000000 34 H 10.057282 5.527558 6.131628 0.000000 35 H 9.979442 7.853090 7.020139 4.186049 0.000000 36 H 8.635857 6.862479 4.858600 3.969162 5.131776 37 H 6.626502 9.746321 9.768467 4.951575 7.501941 38 H 4.586213 11.769965 11.276556 6.804315 8.461369 39 H 2.674241 14.047451 13.163686 8.978429 9.867865 40 H 2.674210 13.214381 11.194963 8.584210 8.048910 41 H 4.599805 10.737207 8.879282 6.247418 6.224180 42 H 11.057807 5.194286 2.568190 4.800151 6.248916 43 H 11.347548 4.809827 3.514365 4.755716 7.300267 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.627862 2.240287 0.000000 39 H 8.339395 4.694284 2.459221 0.000000 40 H 6.545357 6.338989 4.959201 4.302045 0.000000 41 H 4.125790 4.793326 4.296660 4.958210 2.482234 42 H 2.485747 7.482172 8.852212 10.702993 8.919397 43 H 3.242442 6.968715 8.564262 10.616357 9.503368 41 42 43 41 H 0.000000 42 H 6.563741 0.000000 43 H 7.116035 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278231 0.0637805 0.0619116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4464893906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000086 -0.000048 0.000034 Rot= 1.000000 0.000001 0.000000 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2039 1747. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001121 -0.000000344 0.000000137 2 9 -0.000000618 0.000000949 -0.000000070 3 9 -0.000000789 0.000001555 0.000001230 4 8 0.000000713 0.000002555 -0.000002973 5 1 0.000000198 0.000000946 -0.000000142 6 7 0.000000896 0.000002832 -0.000000882 7 7 0.000000502 0.000002815 -0.000001395 8 7 0.000001371 0.000001873 -0.000000154 9 7 -0.000000587 -0.000000911 -0.000001222 10 7 -0.000000279 -0.000003728 -0.000000047 11 6 -0.000000640 0.000000550 0.000000388 12 6 -0.000000567 0.000001811 0.000002295 13 6 -0.000000990 0.000002083 -0.000000939 14 6 0.000001258 -0.000003028 -0.000000606 15 6 0.000001012 0.000002130 0.000002950 16 6 -0.000000606 0.000001310 -0.000000460 17 6 0.000001440 0.000000402 0.000000459 18 6 0.000000926 0.000002117 0.000000036 19 6 0.000000238 0.000000752 0.000001769 20 6 0.000000229 0.000001651 0.000000284 21 6 -0.000000089 0.000001462 -0.000001875 22 6 -0.000000286 0.000000398 0.000000754 23 6 0.000000211 -0.000000099 -0.000002248 24 6 0.000000173 -0.000001389 0.000000954 25 6 -0.000000113 -0.000001255 -0.000000212 26 6 0.000000442 -0.000001517 -0.000002023 27 6 -0.000000388 -0.000000967 0.000000627 28 6 -0.000000367 -0.000003125 -0.000000467 29 6 -0.000000743 -0.000002194 0.000001711 30 6 -0.000000801 -0.000003585 -0.000000346 31 6 -0.000001126 -0.000003226 0.000001569 32 1 0.000000509 0.000002614 -0.000000991 33 1 0.000000791 0.000001855 0.000000918 34 1 0.000000033 0.000000737 -0.000000804 35 1 0.000000275 0.000001029 0.000000942 36 1 0.000000078 -0.000000261 0.000001129 37 1 -0.000000307 -0.000001077 -0.000000976 38 1 -0.000000560 -0.000002254 -0.000000996 39 1 -0.000000529 -0.000002735 -0.000000712 40 1 -0.000000392 -0.000002549 0.000001056 41 1 -0.000000057 -0.000001391 0.000000397 42 1 -0.000000009 0.000000738 0.000000833 43 1 0.000000667 0.000000474 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001937 RMS 0.000000481 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 2.34D-10 DEPred=-1.76D-11 R=-1.33D+01 Trust test=-1.33D+01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00019 0.00111 0.00305 0.00607 Eigenvalues --- 0.00636 0.00904 0.01170 0.01291 0.01394 Eigenvalues --- 0.01658 0.01816 0.01850 0.01891 0.01984 Eigenvalues --- 0.02009 0.02074 0.02104 0.02139 0.02150 Eigenvalues --- 0.02160 0.02190 0.02201 0.02206 0.02282 Eigenvalues --- 0.02371 0.02501 0.02530 0.02570 0.02624 Eigenvalues --- 0.03055 0.03328 0.03628 0.05172 0.05398 Eigenvalues --- 0.05673 0.05900 0.06468 0.06713 0.07342 Eigenvalues --- 0.07588 0.08240 0.08527 0.09200 0.11049 Eigenvalues --- 0.11901 0.12442 0.13200 0.14105 0.15396 Eigenvalues --- 0.15615 0.15912 0.15971 0.15990 0.16021 Eigenvalues --- 0.16206 0.16988 0.17683 0.17892 0.20493 Eigenvalues --- 0.20867 0.21664 0.21921 0.22697 0.22965 Eigenvalues --- 0.23522 0.23868 0.23967 0.24434 0.24673 Eigenvalues --- 0.24980 0.25472 0.26455 0.27262 0.28251 Eigenvalues --- 0.28893 0.29991 0.30568 0.31563 0.32088 Eigenvalues --- 0.32631 0.32893 0.34243 0.34402 0.34892 Eigenvalues --- 0.35012 0.35210 0.35250 0.35322 0.35400 Eigenvalues --- 0.35438 0.35476 0.35654 0.35913 0.35990 Eigenvalues --- 0.36064 0.37232 0.38117 0.39358 0.42267 Eigenvalues --- 0.42546 0.42836 0.43465 0.45182 0.45940 Eigenvalues --- 0.45960 0.46954 0.47602 0.48008 0.48712 Eigenvalues --- 0.50366 0.51379 0.51898 0.52303 0.53269 Eigenvalues --- 0.54000 0.55293 0.56900 0.59036 0.59866 Eigenvalues --- 0.62982 0.66987 1.29425 Eigenvalue 1 is 1.37D-06 Eigenvector: D57 D53 D58 D75 D54 1 0.25479 0.24803 0.21858 0.21695 0.21182 D47 D48 D85 D51 D52 1 -0.20546 -0.19398 0.18952 -0.17352 -0.16204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.54841716D-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= 1.00000000D-04 Quartic linear search produced a step of -0.92919. Iteration 1 RMS(Cart)= 0.00105915 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00002 0.00002 3.29514 R2 3.23904 -0.00000 -0.00000 -0.00009 -0.00009 3.23895 R3 2.53573 0.00000 0.00000 -0.00004 -0.00004 2.53569 R4 2.54982 -0.00000 -0.00000 0.00005 0.00004 2.54987 R5 1.84804 -0.00000 -0.00000 0.00004 0.00004 1.84808 R6 2.60628 -0.00000 -0.00001 0.00000 -0.00001 2.60627 R7 2.56108 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00001 -0.00001 2.49873 R9 2.55184 0.00000 -0.00000 0.00006 0.00006 2.55190 R10 2.49601 -0.00000 -0.00000 -0.00003 -0.00003 2.49598 R11 2.53400 -0.00000 -0.00000 0.00002 0.00001 2.53401 R12 2.74946 -0.00000 -0.00000 0.00001 0.00000 2.74947 R13 2.45747 -0.00000 -0.00000 -0.00008 -0.00008 2.45739 R14 2.60383 0.00000 0.00000 0.00006 0.00006 2.60389 R15 2.18838 -0.00000 -0.00000 -0.00001 -0.00001 2.18837 R16 2.04158 0.00000 0.00000 0.00002 0.00002 2.04159 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00003 0.00003 2.86578 R19 2.05417 -0.00000 -0.00000 0.00001 0.00001 2.05418 R20 2.06606 0.00000 0.00000 0.00002 0.00002 2.06608 R21 2.95000 0.00000 0.00002 0.00006 0.00008 2.95008 R22 2.77734 0.00000 0.00000 0.00007 0.00007 2.77741 R23 2.79949 0.00000 0.00000 -0.00002 -0.00001 2.79947 R24 2.78119 0.00000 0.00000 0.00004 0.00004 2.78123 R25 2.98080 -0.00000 -0.00002 -0.00026 -0.00028 2.98052 R26 2.54477 -0.00000 -0.00000 0.00002 0.00002 2.54479 R27 2.04657 0.00000 0.00000 0.00001 0.00001 2.04658 R28 2.74561 0.00000 0.00000 0.00001 0.00001 2.74563 R29 2.54389 -0.00000 -0.00000 -0.00002 -0.00003 2.54387 R30 2.05715 -0.00000 -0.00000 0.00001 0.00001 2.05716 R31 2.51868 -0.00000 -0.00000 -0.00007 -0.00007 2.51861 R32 2.79271 0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00001 -0.00001 2.05129 R34 2.58558 -0.00000 -0.00000 0.00002 0.00002 2.58560 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00001 -0.00001 2.78779 R37 2.64833 -0.00000 -0.00000 0.00001 0.00001 2.64834 R38 2.64711 -0.00000 -0.00000 0.00002 0.00002 2.64713 R39 2.61845 0.00000 0.00000 -0.00003 -0.00003 2.61842 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00004 0.00003 2.64613 R42 2.04859 -0.00000 -0.00000 0.00002 0.00002 2.04861 R43 2.64376 -0.00000 -0.00000 -0.00002 -0.00003 2.64374 R44 2.71732 0.00000 0.00000 -0.00003 -0.00002 2.71730 R45 2.62077 0.00000 0.00000 -0.00001 -0.00001 2.62077 R46 2.04889 -0.00000 -0.00000 0.00001 0.00001 2.04890 R47 2.04726 0.00000 0.00000 -0.00003 -0.00003 2.04724 A1 1.55367 0.00000 -0.00000 0.00002 0.00002 1.55369 A2 1.87030 0.00000 0.00001 -0.00001 -0.00001 1.87029 A3 1.79479 -0.00000 -0.00000 0.00008 0.00008 1.79486 A4 1.79500 0.00000 0.00000 0.00006 0.00006 1.79507 A5 1.91220 0.00000 -0.00000 -0.00003 -0.00004 1.91217 A6 2.09747 -0.00000 -0.00000 -0.00009 -0.00009 2.09738 A7 2.27349 0.00000 0.00000 0.00012 0.00012 2.27362 A8 1.94956 0.00000 0.00000 0.00006 0.00006 1.94962 A9 1.99857 -0.00000 -0.00000 -0.00007 -0.00007 1.99850 A10 2.15963 0.00000 -0.00000 0.00005 0.00005 2.15968 A11 2.12498 0.00000 0.00000 0.00002 0.00002 2.12500 A12 1.92419 -0.00000 0.00000 -0.00003 -0.00003 1.92416 A13 2.21697 0.00000 -0.00000 -0.00007 -0.00007 2.21690 A14 2.14202 0.00000 -0.00000 0.00010 0.00010 2.14212 A15 1.92404 -0.00000 0.00000 0.00002 0.00002 1.92406 A16 1.88822 0.00000 0.00000 0.00005 0.00005 1.88827 A17 1.90418 -0.00000 -0.00000 0.00004 0.00004 1.90421 A18 1.96321 -0.00000 -0.00000 0.00002 0.00002 1.96323 A19 1.87323 0.00000 0.00000 -0.00013 -0.00013 1.87310 A20 1.91040 -0.00000 -0.00000 0.00000 -0.00000 1.91040 A21 1.97949 -0.00000 0.00001 0.00004 0.00004 1.97954 A22 2.00568 0.00000 0.00000 -0.00016 -0.00015 2.00553 A23 2.00205 0.00000 0.00001 -0.00008 -0.00007 2.00198 A24 2.11732 0.00000 -0.00000 0.00014 0.00014 2.11745 A25 2.10862 0.00000 -0.00001 0.00012 0.00011 2.10873 A26 2.03186 -0.00000 -0.00002 -0.00010 -0.00012 2.03174 A27 2.14730 0.00000 -0.00000 -0.00018 -0.00019 2.14712 A28 1.94764 -0.00000 -0.00000 0.00001 0.00000 1.94765 A29 2.07649 0.00000 0.00000 0.00024 0.00025 2.07674 A30 2.10660 -0.00000 0.00002 -0.00001 0.00001 2.10661 A31 2.10007 0.00000 0.00000 0.00003 0.00003 2.10011 A32 2.08541 0.00000 -0.00000 0.00004 0.00004 2.08545 A33 2.09760 -0.00000 -0.00000 -0.00007 -0.00007 2.09753 A34 2.10963 -0.00000 -0.00000 0.00002 0.00001 2.10965 A35 2.07425 0.00000 0.00000 0.00001 0.00002 2.07427 A36 2.08177 -0.00000 0.00000 -0.00004 -0.00004 2.08172 A37 2.01782 0.00000 -0.00000 0.00001 0.00000 2.01782 A38 2.06518 -0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18079 0.00000 0.00000 -0.00001 -0.00001 2.18077 A40 2.15295 0.00000 0.00001 0.00004 0.00004 2.15300 A41 2.06056 0.00000 0.00000 -0.00010 -0.00010 2.06047 A42 2.12883 -0.00000 -0.00000 0.00010 0.00010 2.12894 A43 2.08531 -0.00000 -0.00000 0.00000 0.00000 2.08532 A44 2.18385 0.00000 0.00000 0.00003 0.00003 2.18389 A45 2.03210 0.00000 -0.00000 -0.00002 -0.00002 2.03208 A46 2.12828 -0.00000 0.00001 0.00016 0.00016 2.12844 A47 1.93501 0.00000 0.00001 0.00000 0.00001 1.93502 A48 1.94960 -0.00000 -0.00001 -0.00012 -0.00013 1.94947 A49 1.99285 -0.00000 -0.00000 -0.00004 -0.00004 1.99282 A50 2.19237 0.00000 0.00000 -0.00001 -0.00001 2.19236 A51 2.09789 -0.00000 -0.00000 0.00005 0.00005 2.09794 A52 1.93215 0.00000 0.00000 0.00004 0.00004 1.93219 A53 2.09989 0.00000 0.00000 -0.00004 -0.00004 2.09985 A54 2.25114 -0.00000 -0.00000 0.00001 0.00000 2.25114 A55 1.99648 -0.00000 -0.00000 -0.00008 -0.00008 1.99640 A56 2.07836 0.00000 0.00000 -0.00004 -0.00004 2.07833 A57 2.20832 0.00000 -0.00000 0.00012 0.00012 2.20844 A58 2.11660 0.00000 0.00000 0.00011 0.00012 2.11671 A59 2.08747 -0.00000 -0.00000 -0.00002 -0.00002 2.08745 A60 2.07912 -0.00000 -0.00000 -0.00010 -0.00010 2.07902 A61 2.10662 0.00000 -0.00000 0.00003 0.00003 2.10665 A62 2.10130 0.00000 0.00000 0.00014 0.00015 2.10145 A63 2.07525 -0.00000 -0.00000 -0.00017 -0.00017 2.07508 A64 2.08710 0.00000 0.00000 0.00006 0.00006 2.08717 A65 2.10225 -0.00000 -0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00006 -0.00006 2.09377 A67 2.10003 -0.00000 -0.00000 -0.00008 -0.00008 2.09994 A68 2.09089 -0.00000 -0.00000 0.00001 0.00001 2.09090 A69 2.09227 0.00000 0.00000 0.00007 0.00008 2.09234 A70 2.08729 0.00000 -0.00000 0.00002 0.00002 2.08732 A71 2.09338 -0.00000 0.00000 -0.00002 -0.00002 2.09336 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00007 0.00007 2.10627 A74 2.07835 -0.00000 -0.00000 -0.00007 -0.00008 2.07827 A75 2.09864 0.00000 -0.00000 0.00001 0.00000 2.09865 A76 3.14168 0.00000 0.00000 0.00002 0.00002 3.14170 A77 3.14164 0.00000 0.00000 0.00007 0.00007 3.14170 D1 0.00858 -0.00000 -0.00000 -0.00003 -0.00003 0.00854 D2 3.13761 -0.00000 -0.00001 0.00018 0.00018 3.13779 D3 -0.00895 0.00000 -0.00000 0.00002 0.00002 -0.00892 D4 3.13220 0.00000 0.00000 0.00032 0.00033 3.13252 D5 -0.89832 0.00000 0.00004 0.00026 0.00030 -0.89802 D6 1.64389 0.00000 0.00005 0.00034 0.00038 1.64427 D7 2.86343 -0.00000 0.00004 0.00011 0.00014 2.86357 D8 -0.00672 -0.00000 -0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 0.00000 0.00003 0.00003 3.13461 D10 0.00549 0.00000 0.00000 0.00003 0.00003 0.00552 D11 -3.13143 -0.00000 -0.00000 -0.00033 -0.00034 -3.13177 D12 -0.00132 0.00000 0.00000 0.00005 0.00005 -0.00126 D13 3.13371 0.00000 0.00000 0.00022 0.00022 3.13393 D14 0.00507 -0.00000 -0.00000 -0.00004 -0.00004 0.00504 D15 -3.13623 -0.00000 -0.00000 -0.00006 -0.00006 -3.13629 D16 -0.00280 -0.00000 -0.00000 -0.00006 -0.00006 -0.00286 D17 3.13435 0.00000 0.00000 0.00029 0.00030 3.13465 D18 -3.13695 -0.00000 -0.00000 -0.00024 -0.00025 -3.13720 D19 0.00020 0.00000 0.00000 0.00011 0.00011 0.00031 D20 -0.82722 0.00000 -0.00001 0.00012 0.00012 -0.82711 D21 -2.98056 0.00000 -0.00001 0.00005 0.00004 -2.98052 D22 1.22566 -0.00000 -0.00000 -0.00000 -0.00000 1.22565 D23 2.30626 0.00000 -0.00000 0.00032 0.00032 2.30658 D24 0.15291 0.00000 -0.00000 0.00025 0.00025 0.15317 D25 -1.92405 0.00000 0.00000 0.00020 0.00020 -1.92385 D26 -0.00563 0.00000 0.00001 0.00003 0.00004 -0.00560 D27 -3.13541 0.00000 0.00001 -0.00017 -0.00016 -3.13557 D28 -0.00155 -0.00000 -0.00001 -0.00001 -0.00002 -0.00157 D29 -3.13791 -0.00000 -0.00000 0.00011 0.00011 -3.13780 D30 1.20812 -0.00000 -0.00003 0.00016 0.00013 1.20825 D31 -1.29140 -0.00000 -0.00004 0.00019 0.00015 -1.29125 D32 -2.59553 -0.00000 -0.00001 0.00024 0.00023 -2.59530 D33 -2.96603 -0.00000 -0.00002 0.00025 0.00022 -2.96580 D34 0.81764 -0.00000 -0.00003 0.00028 0.00024 0.81788 D35 -0.48649 0.00000 -0.00001 0.00033 0.00032 -0.48617 D36 -0.86378 -0.00000 -0.00003 0.00018 0.00015 -0.86363 D37 2.91989 -0.00000 -0.00004 0.00021 0.00017 2.92006 D38 1.61576 0.00000 -0.00001 0.00026 0.00024 1.61600 D39 -0.03982 0.00000 -0.00001 -0.00045 -0.00046 -0.04028 D40 -2.56008 0.00000 0.00003 0.00003 0.00006 -2.56002 D41 2.45084 -0.00000 0.00000 -0.00042 -0.00041 2.45042 D42 -0.06943 0.00000 0.00004 0.00007 0.00011 -0.06932 D43 0.07406 0.00000 0.00002 0.00043 0.00044 0.07450 D44 2.66965 -0.00000 -0.00001 0.00016 0.00015 2.66979 D45 -2.39757 0.00000 0.00000 0.00030 0.00031 -2.39726 D46 0.19802 -0.00000 -0.00002 0.00003 0.00001 0.19803 D47 -2.86960 0.00000 0.00004 0.00062 0.00066 -2.86894 D48 0.28711 0.00000 0.00003 0.00056 0.00058 0.28770 D49 -0.28055 0.00000 0.00001 0.00012 0.00013 -0.28042 D50 2.87616 0.00000 -0.00001 0.00006 0.00005 2.87621 D51 2.30009 -0.00000 0.00004 0.00051 0.00056 2.30065 D52 -0.82638 -0.00000 0.00003 0.00045 0.00048 -0.82590 D53 0.06120 -0.00000 -0.00004 -0.00070 -0.00074 0.06046 D54 3.06605 -0.00000 -0.00005 -0.00063 -0.00068 3.06537 D55 -2.48519 0.00000 0.00000 -0.00021 -0.00021 -2.48540 D56 0.51966 -0.00000 -0.00000 -0.00013 -0.00014 0.51952 D57 1.22833 0.00000 -0.00003 -0.00070 -0.00073 1.22760 D58 -2.05001 0.00000 -0.00004 -0.00062 -0.00066 -2.05067 D59 -0.20677 -0.00000 -0.00003 -0.00026 -0.00029 -0.20705 D60 -2.55866 -0.00000 -0.00003 -0.00024 -0.00027 -2.55893 D61 2.32188 -0.00000 0.00000 0.00019 0.00019 2.32207 D62 -0.03001 -0.00000 0.00000 0.00020 0.00020 -0.02981 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00001 3.13388 D64 -0.21011 0.00000 -0.00000 -0.00007 -0.00008 -0.21019 D65 -0.02293 0.00000 0.00001 0.00006 0.00007 -0.02286 D66 2.91625 0.00000 0.00001 -0.00001 0.00000 2.91626 D67 -2.83402 -0.00000 -0.00001 -0.00004 -0.00004 -2.83406 D68 0.50738 -0.00000 0.00000 -0.00000 -0.00000 0.50738 D69 0.50586 -0.00000 -0.00001 0.00003 0.00002 0.50588 D70 -2.43593 0.00000 0.00000 0.00006 0.00007 -2.43586 D71 -0.27012 0.00000 0.00001 -0.00005 -0.00004 -0.27017 D72 2.65666 0.00000 0.00000 -0.00009 -0.00009 2.65657 D73 2.74737 -0.00000 -0.00001 0.00016 0.00015 2.74752 D74 -0.25194 -0.00000 -0.00000 0.00010 0.00010 -0.25184 D75 -0.11173 -0.00000 -0.00003 -0.00078 -0.00081 -0.11254 D76 3.01661 -0.00000 -0.00004 -0.00055 -0.00059 3.01602 D77 1.20789 0.00000 -0.00001 -0.00058 -0.00059 1.20730 D78 -1.94696 0.00000 -0.00002 -0.00035 -0.00037 -1.94733 D79 -2.72917 -0.00000 -0.00001 -0.00054 -0.00055 -2.72972 D80 0.39917 -0.00000 -0.00001 -0.00032 -0.00033 0.39884 D81 0.00797 0.00000 0.00001 -0.00001 -0.00001 0.00796 D82 -3.13931 0.00000 0.00000 -0.00015 -0.00014 -3.13946 D83 -3.13312 0.00000 0.00000 -0.00035 -0.00034 -3.13346 D84 0.00278 -0.00000 -0.00000 -0.00048 -0.00048 0.00230 D85 -3.06505 -0.00000 0.00002 -0.00133 -0.00131 -3.06636 D86 0.07788 -0.00000 0.00002 -0.00124 -0.00122 0.07666 D87 0.08247 0.00000 0.00003 -0.00120 -0.00117 0.08131 D88 -3.05778 0.00000 0.00003 -0.00110 -0.00107 -3.05886 D89 -3.13571 -0.00000 0.00000 -0.00003 -0.00003 -3.13574 D90 0.01116 -0.00000 0.00000 -0.00015 -0.00015 0.01102 D91 0.00455 -0.00000 0.00000 -0.00012 -0.00012 0.00443 D92 -3.13176 -0.00000 0.00000 -0.00024 -0.00024 -3.13200 D93 3.13676 0.00000 0.00000 0.00004 0.00004 3.13680 D94 -0.00377 -0.00000 -0.00000 -0.00001 -0.00001 -0.00378 D95 -0.00353 0.00000 -0.00000 0.00013 0.00013 -0.00340 D96 3.13913 -0.00000 -0.00000 0.00008 0.00008 3.13921 D97 -0.00232 -0.00000 -0.00000 0.00002 0.00002 -0.00230 D98 -3.14138 0.00000 -0.00000 0.00001 0.00001 -3.14137 D99 3.13407 -0.00000 -0.00000 0.00015 0.00014 3.13421 D100 -0.00500 0.00000 -0.00000 0.00014 0.00013 -0.00486 D101 -0.00098 0.00000 0.00000 0.00006 0.00006 -0.00092 D102 -3.14109 0.00000 0.00000 0.00012 0.00012 -3.14097 D103 3.13810 0.00000 -0.00000 0.00007 0.00007 3.13817 D104 -0.00201 0.00000 0.00000 0.00013 0.00013 -0.00189 D105 0.00198 0.00000 0.00000 -0.00005 -0.00005 0.00193 D106 -3.14074 0.00000 0.00000 -0.00008 -0.00008 -3.14082 D107 -3.14110 -0.00000 -0.00000 -0.00010 -0.00010 -3.14120 D108 -0.00063 -0.00000 -0.00000 -0.00013 -0.00013 -0.00076 D109 0.00030 -0.00000 -0.00000 -0.00005 -0.00005 0.00025 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14016 -0.00000 -0.00000 -0.00002 -0.00002 -3.14018 D112 0.00036 0.00000 -0.00000 0.00003 0.00003 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.005499 0.000006 NO RMS Displacement 0.001059 0.000004 NO Predicted change in Energy=-1.904034D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649074 5.300120 7.297996 2 9 0 -1.111836 7.917603 3.842164 3 9 0 3.887734 9.620649 3.885253 4 8 0 3.115896 5.624492 4.904060 5 1 0 3.257511 5.387676 3.965830 6 7 0 5.254403 7.459208 0.949623 7 7 0 4.347788 6.055153 2.457256 8 7 0 4.950347 7.089964 3.081503 9 7 0 2.054692 7.542526 8.479612 10 7 0 -0.390002 9.414573 15.446611 11 6 0 4.553403 6.322468 1.180220 12 6 0 5.482384 7.916310 2.169246 13 6 0 4.939516 7.174318 4.533971 14 6 0 3.540113 6.927095 5.063447 15 6 0 2.418975 8.004940 4.927885 16 6 0 1.063581 7.507709 4.595823 17 6 0 0.116757 8.357525 4.154475 18 6 0 0.344220 9.789003 4.255047 19 6 0 1.631594 10.178827 4.201739 20 6 0 2.657496 9.343941 4.365505 21 6 0 3.075743 7.577804 6.296770 22 6 0 2.297194 6.917509 7.365356 23 6 0 1.011220 5.521717 8.873354 24 6 0 1.324772 6.764631 9.351821 25 6 0 0.953894 7.318300 10.667959 26 6 0 0.290362 6.538291 11.624700 27 6 0 -0.058513 7.072583 12.854630 28 6 0 0.258336 8.405406 13.144378 29 6 0 0.923922 9.194409 12.200089 30 6 0 1.267117 8.649379 10.971873 31 6 0 -0.100865 8.964348 14.419607 32 1 0 4.184692 5.675610 0.397396 33 1 0 6.011004 8.819652 2.437082 34 1 0 0.835016 6.456889 4.723998 35 1 0 -0.488013 10.424619 4.552426 36 1 0 3.702631 8.372244 6.689423 37 1 0 0.448616 4.732286 9.349730 38 1 0 0.045687 5.502848 11.414787 39 1 0 -0.571539 6.465442 13.591790 40 1 0 1.166906 10.225491 12.431153 41 1 0 1.782033 9.251056 10.232620 42 1 0 5.326090 8.149144 4.820153 43 1 0 5.585047 6.392241 4.942635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139709 0.000000 3 F 5.943516 5.281848 0.000000 4 O 2.826254 4.925413 4.195590 0.000000 5 H 3.701090 5.050447 4.280390 0.977963 0.000000 6 N 7.613271 7.007561 3.893268 4.855611 4.168492 7 N 5.593379 5.932469 3.868280 2.773062 1.977378 8 N 5.646305 6.165521 2.859987 2.972294 2.558420 9 N 2.566930 5.627921 5.365331 4.193994 5.144354 10 N 9.353421 11.722848 12.329091 11.738885 12.701519 11 C 6.848905 6.459515 4.317212 4.052232 3.211354 12 C 6.916848 6.803117 2.896957 4.281577 3.817298 13 C 4.688226 6.135954 2.740733 2.421676 2.518733 14 C 3.349072 4.910526 2.960442 1.379180 1.911658 15 C 3.677801 3.695003 2.419680 2.480484 2.911832 16 C 3.538077 2.338473 3.597953 2.802412 3.115246 17 C 4.645153 1.341830 3.986005 4.126280 4.326653 18 C 5.577835 2.406804 3.566733 5.044458 5.286075 19 C 5.778312 3.573350 2.345612 4.841319 5.065016 20 C 5.095969 4.064011 1.349331 3.786089 4.021417 21 C 2.868045 4.865837 3.263121 2.399309 3.203589 22 C 1.743716 5.003454 4.684859 2.898300 3.849594 23 C 1.713976 5.963263 7.068007 4.493942 5.398850 24 C 2.543258 6.133737 6.678996 4.928552 5.885609 25 C 3.989107 7.156667 7.740370 6.384807 7.345236 26 C 4.701015 8.027237 9.074197 7.347495 8.293744 27 C 6.077307 9.113073 10.124981 8.682477 9.635647 28 C 6.764402 9.415227 10.019019 9.154341 10.116693 29 C 6.302527 8.696519 8.837553 8.413150 9.366956 30 C 4.986061 7.551667 7.617820 7.027538 7.980289 31 C 8.197939 10.677080 11.283274 10.585265 11.547845 32 H 7.361292 6.704190 5.274151 4.631949 3.698147 33 H 7.419031 7.315927 2.692038 4.967562 4.658031 34 H 2.937051 2.588735 4.475708 2.434691 2.754364 35 H 6.194011 2.679319 4.498739 6.012738 6.304271 36 H 3.745050 5.611833 3.075085 3.328951 4.064940 37 H 2.444002 6.550919 8.098403 5.260646 6.107848 38 H 4.422660 8.032156 9.402739 7.199344 8.112709 39 H 6.775023 9.871975 11.138101 9.475285 10.415484 40 H 7.130292 9.180945 8.988946 9.034649 9.971799 41 H 4.923372 7.140763 6.697734 6.582150 7.508355 42 H 5.270397 6.515900 2.260140 3.356466 3.554517 43 H 4.715118 6.956005 3.797571 2.586046 2.716748 6 7 8 9 10 6 N 0.000000 7 N 2.250839 0.000000 8 N 2.184880 1.350406 0.000000 9 N 8.182043 6.613572 6.142411 0.000000 10 N 15.679459 14.228693 13.668176 7.617097 0.000000 11 C 1.355268 1.320817 2.088419 7.811096 15.411953 12 C 1.322270 2.198674 1.340941 7.190932 14.595141 13 C 3.609414 2.432163 1.454956 4.901619 12.349422 14 C 4.488372 2.864411 2.437907 3.775634 11.377322 15 C 4.915693 3.691341 3.264070 3.600179 10.978206 16 C 5.555187 4.179641 4.192210 4.008407 11.112544 17 C 6.121556 5.107161 5.110927 4.809015 11.352819 18 C 6.361106 5.762139 5.466116 5.081271 11.221871 19 C 5.576498 5.236947 4.670131 5.042746 11.450680 20 C 4.686619 4.161085 3.462115 4.531483 11.492743 21 C 5.775171 4.321855 3.753674 2.410101 9.955134 22 C 7.085206 5.388695 5.041861 1.300392 8.874854 23 C 9.194780 7.251451 7.177859 2.308146 7.766947 24 C 9.301687 7.561548 7.250347 1.377917 6.863608 25 C 10.628277 8.973834 8.577767 2.459857 5.388501 26 C 11.808770 10.036840 9.747103 3.743385 4.831449 27 C 13.042460 11.338256 10.981940 4.881318 3.509012 28 C 13.212419 11.681689 11.180644 5.072622 2.595966 29 C 12.179366 10.793543 10.187708 4.224844 3.509242 30 C 10.851749 9.419090 8.846237 2.838444 4.832685 31 C 14.573428 13.090140 12.553114 6.477001 1.158033 32 H 2.151849 2.100875 3.129066 8.564140 16.167453 33 H 2.153089 3.226322 2.128871 7.334550 14.511191 34 H 5.897587 4.199890 4.475994 4.095223 11.190308 35 H 7.399269 6.845943 6.546701 5.494960 10.941347 36 H 6.015558 4.867892 4.027173 2.570780 9.722368 37 H 10.054525 8.028680 8.069380 3.351721 7.732985 38 H 11.852330 9.952411 9.798891 4.100200 5.634450 39 H 13.955413 12.179735 11.888961 5.847355 3.488652 40 H 12.497419 11.268911 10.562287 4.858101 3.489203 41 H 10.071847 8.789378 8.114617 2.463017 5.650680 42 H 3.932195 3.305322 2.070254 4.945874 12.132461 43 H 4.146310 2.796702 2.086498 5.128038 12.456694 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481721 2.537161 0.000000 14 C 4.058545 3.623171 1.516507 0.000000 15 C 4.629416 4.123399 2.682951 1.561114 0.000000 16 C 5.024937 5.057771 3.890738 2.586309 1.481417 17 C 5.715897 5.738098 4.980262 3.819912 2.454117 18 C 6.260084 5.853057 5.294443 4.365519 2.817836 19 C 5.704213 4.906995 4.481049 3.867653 2.423435 20 C 4.782238 3.852490 3.153294 2.665948 1.471763 21 C 5.471603 4.789881 2.596904 1.469744 1.577224 22 C 6.610633 6.175969 3.881309 2.616051 2.671816 23 C 8.507207 8.406571 6.082174 4.783908 4.869794 24 C 8.797422 8.378633 6.037044 4.829522 4.723014 25 C 10.196339 9.648469 7.316537 6.184830 5.963756 26 C 11.283052 10.874817 8.502800 7.332264 7.178397 27 C 12.574749 12.066104 9.706905 8.583345 8.357064 28 C 12.881277 12.164843 9.877658 8.846293 8.505262 29 C 11.952351 11.091930 8.886795 7.932012 7.518973 30 C 10.587288 9.787345 7.557043 6.560661 6.186426 31 C 14.280165 13.503422 11.239904 10.244259 9.867261 32 H 1.080364 3.137546 4.463982 4.873780 5.391555 33 H 3.152814 1.080371 2.872656 4.072452 4.446406 34 H 5.138369 5.500427 4.171059 2.766563 2.224176 35 H 7.322246 6.900493 6.326363 5.359068 3.800841 36 H 5.939420 4.879283 2.758783 2.181436 2.210361 37 H 9.280024 9.329318 7.023050 5.722478 5.843397 38 H 11.213280 10.993749 8.607497 7.387761 7.346623 39 H 13.428795 13.008824 10.626303 9.479000 9.293894 40 H 12.380850 11.369363 9.268642 8.413954 7.924491 41 H 9.909746 8.971741 6.837919 5.933969 5.486229 42 H 4.145227 2.665699 1.087026 2.177684 2.912682 43 H 3.901913 3.166229 1.093325 2.117172 3.553171 16 17 18 19 20 16 C 0.000000 17 C 1.346645 0.000000 18 C 2.416177 1.452922 0.000000 19 C 2.759132 2.369410 1.346156 0.000000 20 C 2.442408 2.733662 2.358289 1.332790 0.000000 21 C 2.635703 3.735371 4.064388 3.638687 2.650274 22 C 3.088762 4.139772 4.661932 4.592133 3.875112 23 C 4.716373 5.577607 6.323241 6.625520 6.135171 24 C 4.820779 5.568575 6.007114 6.186616 5.769952 25 C 6.076079 6.648779 6.899385 7.103090 6.835671 26 C 7.137420 7.690515 8.054925 8.375724 8.134550 27 C 8.346037 8.796278 9.027400 9.347606 9.197881 28 C 8.633196 8.991145 8.996772 9.219633 9.149066 29 C 7.790335 8.129194 7.988321 8.089714 8.025480 30 C 6.480653 6.919930 6.875044 6.950307 6.786727 31 C 9.999223 10.285356 10.207665 10.434615 10.432527 32 H 5.542987 6.152755 6.822807 6.424196 5.615591 33 H 5.555029 6.156716 6.029683 4.913309 3.903807 34 H 1.083002 2.110135 3.400556 3.841889 3.432932 35 H 3.304193 2.190203 1.088601 2.162436 3.331221 36 H 3.477810 4.391432 4.383185 3.706953 2.727104 37 H 5.539024 6.343750 7.178933 7.587229 7.140659 38 H 7.180101 7.801691 8.349977 8.741163 8.442033 39 H 9.202574 9.649697 9.952861 10.335186 10.190032 40 H 8.293939 8.549592 8.228976 8.242655 8.249465 41 H 5.943813 6.365170 6.171553 6.103680 5.932798 42 H 4.316334 5.255825 5.275178 4.260440 2.958992 43 H 4.669925 5.863935 6.283075 5.524214 4.197161 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889541 2.424051 0.000000 24 C 3.613930 2.216985 1.368240 0.000000 25 C 4.865889 3.587795 2.540001 1.475235 0.000000 26 C 6.101293 4.723684 3.020425 2.507431 1.401443 27 C 7.285900 5.975411 4.404552 3.778622 2.422164 28 C 7.450667 6.306177 5.208084 4.267659 2.792535 29 C 6.487905 5.517680 4.956153 3.765253 2.422418 30 C 5.126011 4.131271 3.775121 2.485995 1.400802 31 C 8.831411 7.726752 6.621886 5.705580 4.230468 32 H 6.296882 7.325123 9.051876 9.462919 10.891324 33 H 5.005510 6.457431 8.792031 8.602180 9.776285 34 H 2.958195 3.053999 4.257082 4.663830 6.007231 35 H 4.883385 5.288646 6.704966 6.302055 7.009141 36 H 1.085495 2.132696 4.487622 3.914971 4.949252 37 H 4.931464 3.482841 1.080120 2.213160 2.946269 38 H 6.299269 4.844424 2.718731 2.735687 2.162975 39 H 8.231484 6.870405 5.065509 4.654336 3.406333 40 H 6.948709 6.154884 5.899802 4.635166 3.406756 41 H 4.468150 3.732564 4.043479 2.677163 2.147296 42 H 2.751524 4.143572 6.476874 6.201890 7.348688 43 H 3.088017 4.117701 6.093296 6.142438 7.421893 26 27 28 29 30 26 C 0.000000 27 C 1.385608 0.000000 28 C 2.407605 1.400272 0.000000 29 C 2.790597 2.428117 1.399005 0.000000 30 C 2.415973 2.790763 2.407683 1.386850 0.000000 31 C 3.721601 2.455549 1.437933 2.455480 3.722559 32 H 11.914797 13.234009 13.614462 12.740412 11.365523 33 H 11.060862 12.182635 12.161865 11.015223 9.766070 34 H 6.922641 8.202722 8.662105 7.962025 6.635486 35 H 8.107187 8.963660 8.857533 7.873609 6.887762 36 H 6.274067 7.337922 7.316468 6.226123 4.934360 37 H 2.908985 4.244820 5.284635 5.316108 4.317976 38 H 1.084469 2.132621 3.385490 3.874999 3.404222 39 H 2.148865 1.084076 2.156926 3.408886 3.874816 40 H 3.874808 3.409078 2.155667 1.084233 2.150272 41 H 3.394416 3.874054 3.393392 2.147206 1.083351 42 H 8.617149 9.731688 9.748872 8.656506 7.387094 43 H 8.526724 9.742295 9.984752 9.069116 7.751833 31 32 33 34 35 31 C 0.000000 32 H 15.026782 0.000000 33 H 13.452018 4.169021 0.000000 34 H 10.058233 5.527224 6.132168 0.000000 35 H 9.982161 7.851848 7.020528 4.186015 0.000000 36 H 8.635561 6.862494 4.859132 3.969218 5.132299 37 H 6.626910 9.746404 9.768901 4.951864 7.502936 38 H 4.586110 11.770476 11.277650 6.804403 8.461718 39 H 2.674200 14.047690 13.164333 8.978652 9.868747 40 H 2.674261 13.214377 11.194781 8.585613 8.053121 41 H 4.599823 10.737234 8.879229 6.248929 6.228560 42 H 11.057391 5.194414 2.568602 4.800283 6.249260 43 H 11.347173 4.809755 3.514478 4.755499 7.300300 36 37 38 39 40 36 H 0.000000 37 H 5.560138 0.000000 38 H 6.628404 2.240665 0.000000 39 H 8.339490 4.694637 2.459043 0.000000 40 H 6.544608 6.339275 4.959182 4.302004 0.000000 41 H 4.124954 4.793409 4.296682 4.958121 2.482228 42 H 2.485872 7.482094 8.852950 10.703199 8.918371 43 H 3.242710 6.968562 8.565296 10.616816 9.502193 41 42 43 41 H 0.000000 42 H 6.562723 0.000000 43 H 7.114751 1.780103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277931 0.0637741 0.0619107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4163577657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.003348 0.001243 -0.000351 Rot= 1.000000 -0.000024 -0.000046 0.000073 Ang= -0.01 deg. B after Tr= 0.000678 -0.000499 0.000299 Rot= 1.000000 0.000009 -0.000008 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2470 2412. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387515 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013410 -0.000010625 -0.000023350 2 9 -0.000012157 -0.000004880 -0.000005087 3 9 -0.000023227 0.000011807 0.000001074 4 8 0.000026369 -0.000016042 -0.000019096 5 1 -0.000008333 0.000011012 0.000015639 6 7 0.000003903 0.000015365 -0.000027551 7 7 0.000004730 -0.000003499 0.000032572 8 7 -0.000017554 -0.000024852 -0.000017745 9 7 -0.000008204 0.000023606 0.000046654 10 7 -0.000006184 0.000001627 0.000013241 11 6 0.000007371 0.000023871 0.000015711 12 6 0.000012237 -0.000024503 -0.000001902 13 6 -0.000008280 0.000001206 0.000016404 14 6 -0.000019140 0.000007225 0.000011971 15 6 0.000004374 0.000017463 -0.000037657 16 6 -0.000019553 0.000000165 0.000001634 17 6 0.000025887 0.000012405 0.000011665 18 6 -0.000016971 -0.000003878 -0.000000309 19 6 -0.000003041 0.000030885 -0.000009398 20 6 0.000033309 -0.000029022 0.000009123 21 6 0.000021875 -0.000012088 0.000014501 22 6 -0.000015726 -0.000029367 -0.000032792 23 6 -0.000004637 0.000002439 0.000036420 24 6 0.000003660 0.000004398 -0.000031319 25 6 -0.000006300 0.000008688 0.000019195 26 6 -0.000005464 -0.000017971 -0.000007293 27 6 -0.000004103 0.000015660 0.000030937 28 6 -0.000000374 -0.000032588 -0.000017176 29 6 -0.000000073 0.000015180 0.000004595 30 6 0.000005202 -0.000015055 -0.000009219 31 6 0.000003631 -0.000002664 -0.000009697 32 1 0.000001534 0.000009673 0.000002829 33 1 -0.000011822 0.000006400 0.000008753 34 1 0.000004602 0.000005675 0.000000466 35 1 0.000001931 -0.000001207 0.000001163 36 1 0.000008302 0.000005544 -0.000002189 37 1 -0.000006417 0.000001993 -0.000000511 38 1 0.000007855 -0.000003528 -0.000017987 39 1 0.000001571 -0.000003501 -0.000006830 40 1 0.000001390 -0.000006492 -0.000001527 41 1 0.000004146 0.000008482 -0.000003306 42 1 -0.000003708 -0.000005292 -0.000002108 43 1 0.000003976 0.000006287 -0.000010496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046654 RMS 0.000015194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037174 RMS 0.000008979 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 6.13D-08 DEPred=-1.90D-09 R=-3.22D+01 Trust test=-3.22D+01 RLast= 3.82D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00000 0.00028 0.00112 0.00264 0.00336 Eigenvalues --- 0.00787 0.00885 0.01206 0.01396 0.01579 Eigenvalues --- 0.01642 0.01747 0.01839 0.01901 0.01996 Eigenvalues --- 0.02023 0.02077 0.02101 0.02120 0.02150 Eigenvalues --- 0.02163 0.02179 0.02198 0.02206 0.02321 Eigenvalues --- 0.02385 0.02454 0.02523 0.02573 0.02669 Eigenvalues --- 0.03032 0.03173 0.03611 0.04789 0.05484 Eigenvalues --- 0.05721 0.05922 0.06176 0.06720 0.07167 Eigenvalues --- 0.07386 0.08270 0.08761 0.09631 0.10082 Eigenvalues --- 0.11960 0.13058 0.14209 0.14449 0.15097 Eigenvalues --- 0.15533 0.15968 0.15979 0.16013 0.16037 Eigenvalues --- 0.16129 0.16865 0.17612 0.18511 0.20629 Eigenvalues --- 0.21400 0.22079 0.22307 0.22650 0.23272 Eigenvalues --- 0.23518 0.23843 0.23903 0.24484 0.24718 Eigenvalues --- 0.25333 0.25812 0.26712 0.27477 0.28031 Eigenvalues --- 0.28976 0.30286 0.30514 0.31345 0.31858 Eigenvalues --- 0.32233 0.33035 0.34077 0.34330 0.34763 Eigenvalues --- 0.35015 0.35187 0.35248 0.35328 0.35433 Eigenvalues --- 0.35470 0.35530 0.35690 0.35878 0.35942 Eigenvalues --- 0.36065 0.37659 0.39004 0.39720 0.40832 Eigenvalues --- 0.42439 0.43023 0.44853 0.45798 0.45893 Eigenvalues --- 0.46475 0.46823 0.47836 0.48914 0.49219 Eigenvalues --- 0.49791 0.51273 0.51953 0.52144 0.53571 Eigenvalues --- 0.53995 0.55765 0.56973 0.58679 0.60895 Eigenvalues --- 0.63412 0.67704 1.29235 Eigenvalue 1 is 2.04D-06 Eigenvector: D88 D87 D86 D85 D79 1 -0.29145 -0.27863 -0.25835 -0.24553 0.23086 D52 D54 D77 D80 D51 1 0.21323 -0.21316 0.21230 0.20665 0.20530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.25860931D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00255 0.03637 0.23318 0.73300 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102734 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 0.00000 -0.00002 0.00000 -0.00002 3.29513 R2 3.23895 0.00002 0.00009 0.00000 0.00009 3.23904 R3 2.53569 0.00001 0.00004 -0.00000 0.00004 2.53573 R4 2.54987 -0.00002 -0.00005 -0.00000 -0.00005 2.54982 R5 1.84808 -0.00002 -0.00004 0.00000 -0.00004 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49873 -0.00001 0.00001 -0.00000 0.00001 2.49874 R9 2.55190 -0.00003 -0.00006 0.00000 -0.00006 2.55184 R10 2.49598 0.00001 0.00003 -0.00000 0.00003 2.49601 R11 2.53401 -0.00000 -0.00002 -0.00000 -0.00002 2.53400 R12 2.74947 -0.00001 -0.00001 -0.00000 -0.00001 2.74946 R13 2.45739 0.00004 0.00008 -0.00000 0.00008 2.45747 R14 2.60389 -0.00002 -0.00006 0.00000 -0.00006 2.60383 R15 2.18837 0.00001 0.00001 -0.00000 0.00001 2.18838 R16 2.04159 -0.00001 -0.00002 0.00000 -0.00002 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86578 -0.00002 -0.00003 -0.00000 -0.00003 2.86575 R19 2.05418 -0.00001 -0.00001 0.00000 -0.00001 2.05417 R20 2.06608 -0.00001 -0.00002 0.00000 -0.00002 2.06606 R21 2.95008 0.00002 -0.00006 -0.00000 -0.00006 2.95001 R22 2.77741 -0.00001 -0.00007 0.00000 -0.00007 2.77735 R23 2.79947 0.00000 0.00002 0.00000 0.00002 2.79949 R24 2.78123 0.00001 -0.00004 0.00000 -0.00004 2.78119 R25 2.98052 0.00002 0.00026 -0.00000 0.00026 2.98078 R26 2.54479 -0.00001 -0.00002 -0.00000 -0.00002 2.54477 R27 2.04658 -0.00001 -0.00001 0.00000 -0.00001 2.04657 R28 2.74563 -0.00000 -0.00001 0.00000 -0.00001 2.74562 R29 2.54387 0.00001 0.00002 -0.00000 0.00002 2.54389 R30 2.05716 -0.00000 -0.00001 0.00000 -0.00001 2.05715 R31 2.51861 0.00003 0.00007 -0.00000 0.00007 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05129 0.00001 0.00001 0.00000 0.00001 2.05130 R34 2.58560 -0.00001 -0.00002 -0.00000 -0.00002 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78779 -0.00001 0.00001 -0.00000 0.00001 2.78780 R37 2.64834 -0.00001 -0.00001 -0.00000 -0.00001 2.64833 R38 2.64713 -0.00001 -0.00002 -0.00000 -0.00002 2.64711 R39 2.61842 0.00001 0.00003 0.00000 0.00003 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64613 -0.00001 -0.00004 -0.00000 -0.00004 2.64609 R42 2.04861 -0.00000 -0.00002 0.00000 -0.00002 2.04859 R43 2.64374 0.00001 0.00002 0.00000 0.00002 2.64376 R44 2.71730 0.00000 0.00002 0.00000 0.00003 2.71733 R45 2.62077 0.00000 0.00001 0.00000 0.00001 2.62077 R46 2.04890 -0.00000 -0.00001 0.00000 -0.00001 2.04889 R47 2.04724 0.00001 0.00003 0.00000 0.00003 2.04726 A1 1.55369 -0.00001 -0.00002 0.00000 -0.00002 1.55367 A2 1.87029 -0.00001 0.00001 -0.00000 0.00001 1.87030 A3 1.79486 -0.00003 -0.00008 0.00000 -0.00008 1.79478 A4 1.79507 -0.00002 -0.00006 0.00000 -0.00006 1.79501 A5 1.91217 0.00001 0.00003 -0.00000 0.00003 1.91220 A6 2.09738 0.00000 0.00009 0.00000 0.00009 2.09746 A7 2.27362 -0.00002 -0.00012 -0.00000 -0.00012 2.27350 A8 1.94962 -0.00002 -0.00006 0.00000 -0.00006 1.94956 A9 1.99850 0.00002 0.00007 -0.00000 0.00007 1.99857 A10 2.15968 -0.00001 -0.00005 0.00000 -0.00005 2.15963 A11 2.12500 -0.00001 -0.00002 0.00000 -0.00002 2.12499 A12 1.92416 0.00001 0.00003 -0.00000 0.00003 1.92419 A13 2.21690 0.00000 0.00007 -0.00000 0.00007 2.21697 A14 2.14212 -0.00002 -0.00010 0.00000 -0.00010 2.14202 A15 1.92406 -0.00001 -0.00002 0.00000 -0.00002 1.92404 A16 1.88827 0.00001 -0.00005 -0.00000 -0.00005 1.88822 A17 1.90421 -0.00001 -0.00004 0.00000 -0.00004 1.90417 A18 1.96323 -0.00000 -0.00002 -0.00000 -0.00002 1.96321 A19 1.87310 0.00001 0.00013 0.00000 0.00013 1.87323 A20 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97954 -0.00001 -0.00004 0.00000 -0.00004 1.97950 A22 2.00553 0.00001 0.00016 0.00000 0.00016 2.00568 A23 2.00198 0.00001 0.00008 0.00000 0.00008 2.00206 A24 2.11745 -0.00001 -0.00014 -0.00000 -0.00014 2.11731 A25 2.10873 -0.00000 -0.00012 -0.00000 -0.00012 2.10861 A26 2.03174 -0.00000 0.00010 -0.00000 0.00010 2.03184 A27 2.14712 0.00001 0.00019 0.00000 0.00019 2.14731 A28 1.94765 -0.00001 -0.00001 -0.00000 -0.00001 1.94764 A29 2.07674 -0.00000 -0.00024 0.00000 -0.00024 2.07649 A30 2.10661 0.00001 0.00001 0.00000 0.00001 2.10662 A31 2.10011 0.00000 -0.00003 0.00000 -0.00003 2.10008 A32 2.08545 -0.00001 -0.00004 0.00000 -0.00004 2.08541 A33 2.09753 0.00000 0.00007 -0.00000 0.00007 2.09759 A34 2.10965 -0.00001 -0.00002 0.00000 -0.00002 2.10963 A35 2.07427 -0.00000 -0.00002 0.00000 -0.00002 2.07425 A36 2.08172 0.00001 0.00004 -0.00000 0.00004 2.08177 A37 2.01782 -0.00000 -0.00000 -0.00000 -0.00001 2.01782 A38 2.06518 0.00000 -0.00000 0.00000 -0.00000 2.06518 A39 2.18077 0.00000 0.00002 0.00000 0.00002 2.18079 A40 2.15300 -0.00001 -0.00004 0.00000 -0.00004 2.15296 A41 2.06047 0.00002 0.00010 0.00000 0.00010 2.06056 A42 2.12894 -0.00002 -0.00011 0.00000 -0.00011 2.12883 A43 2.08532 0.00000 -0.00000 -0.00000 -0.00000 2.08531 A44 2.18389 -0.00001 -0.00003 0.00000 -0.00003 2.18386 A45 2.03208 0.00000 0.00002 -0.00000 0.00002 2.03210 A46 2.12844 -0.00000 -0.00016 0.00000 -0.00016 2.12828 A47 1.93502 -0.00001 -0.00000 0.00000 -0.00000 1.93502 A48 1.94947 0.00001 0.00012 -0.00000 0.00012 1.94959 A49 1.99282 0.00001 0.00004 -0.00000 0.00004 1.99285 A50 2.19236 -0.00000 0.00001 0.00000 0.00001 2.19238 A51 2.09794 -0.00001 -0.00005 -0.00000 -0.00005 2.09789 A52 1.93219 -0.00000 -0.00004 -0.00000 -0.00004 1.93215 A53 2.09985 0.00000 0.00004 0.00000 0.00004 2.09989 A54 2.25114 -0.00000 -0.00001 -0.00000 -0.00001 2.25114 A55 1.99640 0.00002 0.00008 -0.00000 0.00008 1.99648 A56 2.07833 0.00001 0.00004 -0.00000 0.00004 2.07837 A57 2.20844 -0.00003 -0.00012 0.00000 -0.00012 2.20832 A58 2.11671 -0.00003 -0.00011 0.00000 -0.00011 2.11660 A59 2.08745 0.00001 0.00002 -0.00000 0.00001 2.08747 A60 2.07902 0.00002 0.00010 -0.00000 0.00010 2.07912 A61 2.10665 -0.00001 -0.00003 0.00000 -0.00003 2.10662 A62 2.10145 -0.00002 -0.00014 0.00000 -0.00014 2.10130 A63 2.07508 0.00002 0.00017 -0.00000 0.00017 2.07525 A64 2.08717 -0.00001 -0.00006 0.00000 -0.00006 2.08711 A65 2.10225 0.00000 -0.00000 0.00000 -0.00000 2.10225 A66 2.09377 0.00001 0.00006 -0.00000 0.00006 2.09383 A67 2.09994 0.00001 0.00008 -0.00000 0.00008 2.10002 A68 2.09090 -0.00000 -0.00001 0.00000 -0.00001 2.09089 A69 2.09234 -0.00001 -0.00007 0.00000 -0.00007 2.09227 A70 2.08732 -0.00000 -0.00002 0.00000 -0.00002 2.08729 A71 2.09336 0.00000 0.00002 -0.00000 0.00002 2.09338 A72 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10627 -0.00001 -0.00007 0.00000 -0.00007 2.10620 A74 2.07827 0.00001 0.00007 -0.00000 0.00007 2.07835 A75 2.09865 0.00000 -0.00001 0.00000 -0.00001 2.09864 A76 3.14170 -0.00000 -0.00002 0.00000 -0.00002 3.14169 A77 3.14170 -0.00000 -0.00006 -0.00000 -0.00006 3.14164 D1 0.00854 0.00000 0.00003 0.00000 0.00003 0.00857 D2 3.13779 -0.00000 -0.00018 0.00000 -0.00018 3.13761 D3 -0.00892 -0.00000 -0.00002 -0.00000 -0.00003 -0.00895 D4 3.13252 -0.00000 -0.00032 0.00000 -0.00032 3.13220 D5 -0.89802 -0.00000 -0.00026 0.00000 -0.00026 -0.89828 D6 1.64427 -0.00001 -0.00034 0.00000 -0.00034 1.64393 D7 2.86357 0.00000 -0.00011 0.00000 -0.00011 2.86346 D8 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D9 3.13461 -0.00000 -0.00002 -0.00000 -0.00002 3.13458 D10 0.00552 -0.00000 -0.00003 0.00000 -0.00003 0.00549 D11 -3.13177 0.00001 0.00033 -0.00000 0.00033 -3.13144 D12 -0.00126 -0.00000 -0.00005 0.00000 -0.00005 -0.00131 D13 3.13393 -0.00001 -0.00022 0.00000 -0.00022 3.13371 D14 0.00504 0.00000 0.00003 -0.00000 0.00003 0.00507 D15 -3.13629 0.00000 0.00006 0.00000 0.00006 -3.13623 D16 -0.00286 0.00001 0.00006 -0.00000 0.00006 -0.00281 D17 3.13465 -0.00001 -0.00029 0.00000 -0.00029 3.13436 D18 -3.13720 0.00001 0.00024 -0.00000 0.00024 -3.13696 D19 0.00031 -0.00001 -0.00010 -0.00000 -0.00010 0.00021 D20 -0.82711 -0.00001 -0.00012 0.00000 -0.00012 -0.82722 D21 -2.98052 -0.00000 -0.00005 0.00000 -0.00004 -2.98056 D22 1.22565 0.00000 0.00001 0.00000 0.00001 1.22566 D23 2.30658 -0.00001 -0.00032 0.00000 -0.00032 2.30626 D24 0.15317 -0.00000 -0.00025 0.00000 -0.00025 0.15292 D25 -1.92385 0.00000 -0.00020 0.00000 -0.00019 -1.92404 D26 -0.00560 -0.00000 -0.00003 0.00000 -0.00003 -0.00563 D27 -3.13557 0.00000 0.00017 -0.00000 0.00017 -3.13540 D28 -0.00157 0.00000 0.00001 -0.00000 0.00001 -0.00156 D29 -3.13780 -0.00000 -0.00011 -0.00000 -0.00011 -3.13791 D30 1.20825 -0.00000 -0.00016 -0.00000 -0.00016 1.20809 D31 -1.29125 -0.00000 -0.00019 -0.00000 -0.00019 -1.29144 D32 -2.59530 -0.00000 -0.00024 -0.00000 -0.00024 -2.59554 D33 -2.96580 -0.00000 -0.00025 -0.00000 -0.00025 -2.96605 D34 0.81788 -0.00000 -0.00028 -0.00000 -0.00028 0.81760 D35 -0.48617 -0.00001 -0.00033 -0.00000 -0.00033 -0.48650 D36 -0.86363 0.00000 -0.00018 -0.00000 -0.00018 -0.86381 D37 2.92006 0.00000 -0.00021 -0.00000 -0.00021 2.91985 D38 1.61600 0.00000 -0.00026 -0.00000 -0.00026 1.61574 D39 -0.04028 0.00001 0.00045 -0.00000 0.00045 -0.03982 D40 -2.56002 0.00000 -0.00004 0.00000 -0.00004 -2.56006 D41 2.45042 0.00000 0.00041 0.00000 0.00041 2.45084 D42 -0.06932 -0.00000 -0.00008 0.00000 -0.00008 -0.06940 D43 0.07450 -0.00001 -0.00043 -0.00000 -0.00043 0.07407 D44 2.66979 -0.00001 -0.00016 -0.00000 -0.00016 2.66964 D45 -2.39726 -0.00000 -0.00031 -0.00000 -0.00031 -2.39757 D46 0.19803 0.00000 -0.00003 -0.00000 -0.00004 0.19800 D47 -2.86894 -0.00001 -0.00063 -0.00000 -0.00063 -2.86957 D48 0.28770 -0.00001 -0.00057 -0.00000 -0.00057 0.28713 D49 -0.28042 0.00000 -0.00013 -0.00000 -0.00013 -0.28055 D50 2.87621 0.00000 -0.00006 -0.00000 -0.00006 2.87615 D51 2.30065 0.00000 -0.00053 -0.00000 -0.00053 2.30012 D52 -0.82590 0.00000 -0.00046 -0.00000 -0.00046 -0.82636 D53 0.06046 0.00001 0.00072 0.00000 0.00072 0.06118 D54 3.06537 0.00000 0.00064 0.00000 0.00064 3.06602 D55 -2.48540 -0.00000 0.00022 0.00000 0.00022 -2.48518 D56 0.51952 -0.00000 0.00014 0.00000 0.00014 0.51966 D57 1.22760 0.00000 0.00071 0.00000 0.00071 1.22832 D58 -2.05067 -0.00000 0.00064 0.00000 0.00064 -2.05003 D59 -0.20705 0.00000 0.00026 -0.00000 0.00026 -0.20680 D60 -2.55893 0.00000 0.00025 -0.00000 0.00025 -2.55868 D61 2.32207 0.00000 -0.00019 -0.00000 -0.00019 2.32188 D62 -0.02981 -0.00000 -0.00020 -0.00000 -0.00020 -0.03001 D63 3.13388 -0.00000 0.00001 0.00000 0.00001 3.13389 D64 -0.21019 -0.00000 0.00007 0.00000 0.00007 -0.21011 D65 -0.02286 -0.00000 -0.00006 0.00000 -0.00006 -0.02292 D66 2.91626 -0.00000 0.00001 0.00000 0.00001 2.91626 D67 -2.83406 -0.00000 0.00003 0.00000 0.00003 -2.83403 D68 0.50738 0.00000 -0.00000 0.00000 -0.00000 0.50738 D69 0.50588 -0.00000 -0.00003 0.00000 -0.00003 0.50585 D70 -2.43586 0.00000 -0.00007 0.00000 -0.00007 -2.43593 D71 -0.27017 0.00000 0.00006 0.00000 0.00006 -0.27011 D72 2.65657 0.00000 0.00010 0.00000 0.00010 2.65667 D73 2.74752 0.00000 -0.00017 -0.00000 -0.00017 2.74735 D74 -0.25184 0.00000 -0.00011 -0.00000 -0.00011 -0.25196 D75 -0.11254 0.00000 0.00076 -0.00000 0.00076 -0.11178 D76 3.01602 -0.00000 0.00054 -0.00000 0.00054 3.01656 D77 1.20730 0.00000 0.00056 -0.00000 0.00056 1.20786 D78 -1.94733 0.00000 0.00034 -0.00000 0.00034 -1.94699 D79 -2.72972 0.00000 0.00052 -0.00000 0.00052 -2.72920 D80 0.39884 -0.00000 0.00030 -0.00000 0.00030 0.39914 D81 0.00796 0.00000 0.00001 0.00000 0.00002 0.00798 D82 -3.13946 0.00000 0.00014 0.00000 0.00014 -3.13931 D83 -3.13346 0.00000 0.00034 -0.00000 0.00034 -3.13312 D84 0.00230 0.00001 0.00047 -0.00000 0.00047 0.00277 D85 -3.06636 0.00000 0.00132 0.00000 0.00132 -3.06504 D86 0.07666 0.00000 0.00123 0.00000 0.00123 0.07789 D87 0.08131 -0.00000 0.00119 0.00000 0.00119 0.08250 D88 -3.05886 -0.00000 0.00110 0.00000 0.00110 -3.05776 D89 -3.13574 -0.00000 0.00003 0.00000 0.00003 -3.13571 D90 0.01102 -0.00000 0.00015 0.00000 0.00015 0.01117 D91 0.00443 0.00000 0.00012 0.00000 0.00012 0.00455 D92 -3.13200 0.00000 0.00024 0.00000 0.00024 -3.13176 D93 3.13680 -0.00000 -0.00004 0.00000 -0.00004 3.13675 D94 -0.00378 0.00000 0.00001 -0.00000 0.00001 -0.00377 D95 -0.00340 -0.00000 -0.00013 -0.00000 -0.00013 -0.00353 D96 3.13921 -0.00000 -0.00008 -0.00000 -0.00008 3.13913 D97 -0.00230 0.00000 -0.00002 -0.00000 -0.00002 -0.00232 D98 -3.14137 -0.00000 -0.00001 -0.00000 -0.00001 -3.14138 D99 3.13421 -0.00000 -0.00015 -0.00000 -0.00015 3.13406 D100 -0.00486 -0.00000 -0.00013 -0.00000 -0.00014 -0.00500 D101 -0.00092 -0.00000 -0.00006 0.00000 -0.00006 -0.00098 D102 -3.14097 -0.00000 -0.00011 0.00000 -0.00011 -3.14109 D103 3.13817 0.00000 -0.00007 -0.00000 -0.00007 3.13810 D104 -0.00189 -0.00000 -0.00012 -0.00000 -0.00013 -0.00201 D105 0.00193 0.00000 0.00005 0.00000 0.00005 0.00198 D106 -3.14082 0.00000 0.00008 0.00000 0.00008 -3.14074 D107 -3.14120 0.00000 0.00010 0.00000 0.00010 -3.14110 D108 -0.00076 0.00000 0.00013 0.00000 0.00013 -0.00063 D109 0.00025 0.00000 0.00005 -0.00000 0.00005 0.00030 D110 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14018 0.00000 0.00002 -0.00000 0.00002 -3.14016 D112 0.00038 -0.00000 -0.00003 0.00000 -0.00003 0.00036 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005357 0.000006 NO RMS Displacement 0.001027 0.000004 NO Predicted change in Energy=-6.111771D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649441 5.299934 7.298011 2 9 0 -1.111999 7.918921 3.843933 3 9 0 3.887969 9.620498 3.884580 4 8 0 3.115883 5.624281 4.903881 5 1 0 3.257187 5.387583 3.965598 6 7 0 5.254047 7.458882 0.949403 7 7 0 4.347845 6.054555 2.457125 8 7 0 4.950357 7.089390 3.081312 9 7 0 2.054751 7.542582 8.479396 10 7 0 -0.391111 9.414568 15.446005 11 6 0 4.553220 6.322049 1.180072 12 6 0 5.482172 7.915860 2.169051 13 6 0 4.939619 7.173896 4.533769 14 6 0 3.540237 6.926832 5.063323 15 6 0 2.419406 8.004956 4.927827 16 6 0 1.063702 7.508182 4.596307 17 6 0 0.116897 8.358411 4.155750 18 6 0 0.344803 9.789796 4.256586 19 6 0 1.632268 10.179281 4.202691 20 6 0 2.658023 9.343994 4.365628 21 6 0 3.076236 7.577528 6.296751 22 6 0 2.297412 6.917380 7.365228 23 6 0 1.011347 5.521739 8.873294 24 6 0 1.324788 6.764743 9.351572 25 6 0 0.953793 7.318429 10.667675 26 6 0 0.291597 6.537841 11.624859 27 6 0 -0.057490 7.072060 12.854781 28 6 0 0.257862 8.405342 13.143954 29 6 0 0.922208 9.194903 12.199238 30 6 0 1.265635 8.649941 10.971053 31 6 0 -0.101657 8.964317 14.419095 32 1 0 4.184431 5.675247 0.397251 33 1 0 6.010474 8.819361 2.436980 34 1 0 0.834957 6.457387 4.724319 35 1 0 -0.487104 10.425556 4.554547 36 1 0 3.703376 8.371782 6.689396 37 1 0 0.448483 4.732475 9.349641 38 1 0 0.048314 5.502015 11.415209 39 1 0 -0.569488 6.464499 13.592296 40 1 0 1.164072 10.226319 12.429952 41 1 0 1.779600 9.252036 10.231456 42 1 0 5.326217 8.148758 4.819774 43 1 0 5.585220 6.391890 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943887 5.281733 0.000000 4 O 2.826219 4.925835 4.195812 0.000000 5 H 3.701015 5.050967 4.280422 0.977941 0.000000 6 N 7.613086 7.008316 3.892816 4.855451 4.168352 7 N 5.593301 5.933717 3.868470 2.772991 1.977340 8 N 5.646127 6.166188 2.860142 2.972137 2.558306 9 N 2.566986 5.626496 5.365702 4.194066 5.144341 10 N 9.353281 11.720269 12.329618 11.738895 12.701434 11 C 6.848783 6.460718 4.317022 4.052107 3.211243 12 C 6.916584 6.803553 2.896603 4.281350 3.817109 13 C 4.688074 6.136206 2.741035 2.421633 2.518791 14 C 3.348991 4.910648 2.960775 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480578 2.911769 16 C 3.538171 2.338472 3.597905 2.802701 3.115463 17 C 4.645082 1.341853 3.985897 4.126631 4.327054 18 C 5.577743 2.406809 3.566662 5.044739 5.286410 19 C 5.778350 3.573365 2.345554 4.841570 5.065268 20 C 5.096130 4.063997 1.349307 3.786241 4.021469 21 C 2.868049 4.865612 3.263618 2.399340 3.203572 22 C 1.743707 5.002668 4.685257 2.898315 3.849536 23 C 1.714024 5.962345 7.068384 4.493977 5.398822 24 C 2.543262 6.132222 6.679314 4.928553 5.885530 25 C 3.989095 7.154826 7.740755 6.384833 7.345177 26 C 4.700826 8.026224 9.074612 7.347294 8.293497 27 C 6.077148 9.111780 10.125497 8.682348 9.635462 28 C 6.764252 9.412944 10.019496 9.154310 10.116573 29 C 6.302514 8.693518 8.838010 8.413310 9.366998 30 C 4.986090 7.548733 7.618184 7.027704 7.980330 31 C 8.197797 10.674628 11.283781 10.585259 11.547747 32 H 7.361218 6.705660 5.273932 4.631858 3.698058 33 H 7.418531 7.315732 2.691169 4.967172 4.657720 34 H 2.937172 2.588783 4.475636 2.434940 2.754512 35 H 6.193822 2.679307 4.498694 6.012969 6.304581 36 H 3.745038 5.611558 3.075770 3.328960 4.064924 37 H 2.444073 6.549913 8.098748 5.260715 6.107856 38 H 4.422189 8.031935 9.402937 7.198772 8.112131 39 H 6.774797 9.871182 11.138627 9.475045 10.415206 40 H 7.130335 9.177380 8.989440 9.034936 9.971950 41 H 4.923530 7.137156 6.698046 6.582501 7.508544 42 H 5.270308 6.515805 2.260345 3.356432 3.554517 43 H 4.715028 6.956383 3.797843 2.586181 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142412 0.000000 10 N 15.679413 14.228787 13.668335 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411908 12 C 1.322275 2.198668 1.340933 7.190758 14.595173 13 C 3.609399 2.432195 1.454953 4.901670 12.349663 14 C 4.488269 2.864501 2.437874 3.775629 11.377364 15 C 4.915409 3.691518 3.263984 3.600057 10.978073 16 C 5.555298 4.180278 4.192456 4.007710 11.111558 17 C 6.122101 5.108228 5.111474 4.807783 11.350921 18 C 6.361706 5.763196 5.466680 5.079963 11.219869 19 C 5.576894 5.237817 4.670614 5.041912 11.449496 20 C 4.686533 4.161525 3.462298 4.531237 11.492473 21 C 5.775038 4.321939 3.753619 2.410102 9.955203 22 C 7.085035 5.388711 5.041789 1.300436 8.874856 23 C 9.194622 7.251437 7.177770 2.308172 7.766694 24 C 9.301471 7.561524 7.250263 1.377887 6.863526 25 C 10.628110 8.973856 8.577755 2.459861 5.388414 26 C 11.808454 10.036635 9.746817 3.743281 4.831439 27 C 13.042242 11.338145 10.981782 4.881285 3.509001 28 C 13.212295 11.681716 11.180698 5.072600 2.595985 29 C 12.179384 10.793773 10.188020 4.224931 3.509210 30 C 10.851707 9.419290 8.846498 2.838539 4.832665 31 C 14.573349 13.090206 12.553228 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167347 33 H 2.153131 3.226282 2.128805 7.334078 14.511006 34 H 5.897571 4.200336 4.476094 4.094649 11.189402 35 H 7.399935 6.847011 6.547245 5.493360 10.938701 36 H 6.015438 4.867957 4.027129 2.570921 9.722675 37 H 10.054389 8.028679 8.069316 3.351734 7.732565 38 H 11.851670 9.951810 9.798144 4.099841 5.634579 39 H 13.955111 12.179501 11.888649 5.847277 3.488691 40 H 12.497585 11.269308 10.562829 4.858256 3.489141 41 H 10.071926 8.789766 8.115128 2.463261 5.650657 42 H 3.932037 3.305300 2.070214 4.945985 12.132885 43 H 4.146372 2.796716 2.086459 5.128201 12.457056 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629363 4.123022 2.682800 1.561080 0.000000 16 C 5.025367 5.057732 3.890809 2.586368 1.481427 17 C 5.716851 5.738379 4.980424 3.819995 2.454095 18 C 6.261068 5.853375 5.294535 4.365568 2.817836 19 C 5.704947 4.907191 4.481129 3.867746 2.423447 20 C 4.782436 3.852316 3.153296 2.666037 1.471744 21 C 5.471573 4.789666 2.596771 1.469709 1.577363 22 C 6.610540 6.175752 3.881265 2.616002 2.671821 23 C 8.507116 8.406365 6.082140 4.783874 4.869878 24 C 8.797282 8.378396 6.037022 4.829448 4.722906 25 C 10.196237 9.648303 7.316591 6.184804 5.963656 26 C 11.282800 10.874434 8.502484 7.332034 7.178456 27 C 12.574577 12.065848 9.706735 8.583213 8.357148 28 C 12.881176 12.164765 9.877783 8.846275 8.505136 29 C 11.952387 11.092064 8.887265 7.932182 7.518710 30 C 10.587285 9.787405 7.557480 6.560808 6.186096 31 C 14.280098 13.503407 11.240095 10.244277 9.867133 32 H 1.080356 3.137476 4.463971 4.873775 5.391565 33 H 3.152772 1.080372 2.872422 4.072028 4.445598 34 H 5.138626 5.500286 4.171085 2.766558 2.224155 35 H 7.323300 6.900828 6.326377 5.359049 3.800848 36 H 5.939385 4.879089 2.758615 2.181424 2.210490 37 H 9.279950 9.329139 7.023066 5.722470 5.843467 38 H 11.212701 10.992947 8.606641 7.387156 7.346626 39 H 13.428542 13.008442 10.625932 9.478764 9.294059 40 H 12.381012 11.369710 9.269399 8.414274 7.924153 41 H 9.909861 8.972000 6.838715 5.934308 5.485713 42 H 4.145096 2.665501 1.087020 2.177646 2.912370 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638578 2.650385 22 C 3.088366 4.139078 4.661235 4.591737 3.875061 23 C 4.716070 5.576915 6.322546 6.625162 6.135164 24 C 4.820105 5.567347 6.005848 6.185838 5.769722 25 C 6.075326 6.647340 6.897868 7.102169 6.835430 26 C 7.137103 7.689772 8.054160 8.375324 8.134550 27 C 8.345637 8.795354 9.026455 9.347126 9.197903 28 C 8.632296 8.989433 8.994976 9.218570 9.148817 29 C 7.789070 8.126866 7.985801 8.088136 8.025007 30 C 6.479335 6.917583 6.872501 6.948671 6.786169 31 C 9.998277 10.283537 10.205750 10.433481 10.432266 32 H 5.543526 6.153903 6.823982 6.425048 5.615839 33 H 5.554498 6.156370 6.029307 4.912821 3.903057 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706783 2.727243 37 H 5.538702 6.343017 7.178193 7.586839 7.140627 38 H 7.180051 7.801503 8.349782 8.741060 8.442036 39 H 9.202412 9.649168 9.952337 10.334990 10.190178 40 H 8.292427 8.546817 8.225915 8.240707 8.248861 41 H 5.942090 6.362182 6.168217 6.101434 5.931949 42 H 4.316169 5.255653 5.274909 4.260173 2.958732 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101139 4.723537 3.020201 2.507349 1.401436 27 C 7.285842 5.975340 4.404332 3.778572 2.422153 28 C 7.450685 6.306146 5.207825 4.267559 2.792429 29 C 6.488074 5.517786 4.956005 3.765229 2.422362 30 C 5.126154 4.131381 3.775037 2.485999 1.400789 31 C 8.831459 7.726741 6.621633 5.705493 4.230375 32 H 6.296894 7.325055 9.051814 9.462792 10.891220 33 H 5.004971 6.456933 8.791571 8.601668 9.775846 34 H 2.958140 3.053648 4.256824 4.663248 6.006580 35 H 4.883025 5.287793 6.704055 6.300473 7.007193 36 H 1.085502 2.132784 4.487669 3.915027 4.949390 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298784 4.843970 2.718299 2.735409 2.162882 39 H 8.231350 6.870269 5.065256 4.654263 3.406317 40 H 6.949002 6.155077 5.899679 4.635166 3.406709 41 H 4.468462 3.732829 4.043505 2.677251 2.147342 42 H 2.751395 4.143584 6.476909 6.201945 7.348842 43 H 3.087867 4.117739 6.093372 6.142544 7.422064 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914588 13.233860 13.614324 12.740369 11.365451 33 H 11.060199 12.182111 12.161549 11.015134 9.765890 34 H 6.922367 8.202360 8.661284 7.960907 6.634341 35 H 8.106171 8.962388 8.855177 7.870322 6.884509 36 H 6.273943 7.337939 7.316694 6.226619 4.934829 37 H 2.908707 4.244487 5.284231 5.315814 4.317784 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616938 9.731645 9.749156 8.657148 7.387675 43 H 8.526349 9.742080 9.984977 9.069832 7.752543 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451775 4.168978 0.000000 34 H 10.057367 5.527589 6.131624 0.000000 35 H 9.979634 7.853139 7.020148 4.186052 0.000000 36 H 8.635833 6.862493 4.858608 3.969164 5.131831 37 H 6.626500 9.746354 9.768483 4.951595 7.501961 38 H 4.586214 11.769999 11.276556 6.804378 8.461478 39 H 2.674239 14.047487 13.163676 8.978504 9.868013 40 H 2.674212 13.214414 11.194938 8.584286 8.049105 41 H 4.599808 10.737235 8.879266 6.247478 6.224339 42 H 11.057753 5.194290 2.568195 4.800132 6.248909 43 H 11.347474 4.809825 3.514360 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627846 2.240290 0.000000 39 H 8.339372 4.694283 2.459220 0.000000 40 H 6.545331 6.338983 4.959200 4.302042 0.000000 41 H 4.125766 4.793318 4.296658 4.958208 2.482235 42 H 2.485727 7.482176 8.852190 10.702953 8.919334 43 H 3.242408 6.968733 8.564233 10.616304 9.503284 41 42 43 41 H 0.000000 42 H 6.563689 0.000000 43 H 7.115967 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424698581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000758 0.000540 -0.000327 Rot= 1.000000 -0.000010 0.000008 0.000034 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3310 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000190 -0.000001034 2 9 0.000000290 0.000001438 -0.000000080 3 9 0.000000343 0.000001257 0.000000991 4 8 0.000000040 0.000000730 -0.000000796 5 1 0.000000166 0.000001268 -0.000000813 6 7 0.000000499 0.000002541 0.000000148 7 7 0.000000286 0.000001875 -0.000000445 8 7 0.000000268 0.000001603 -0.000000117 9 7 -0.000000082 -0.000000636 0.000000017 10 7 -0.000000626 -0.000003613 0.000000657 11 6 0.000000394 0.000002407 -0.000000355 12 6 0.000000378 0.000001986 0.000000448 13 6 0.000000261 0.000000976 0.000000020 14 6 0.000000127 0.000000873 -0.000000159 15 6 0.000000169 0.000000777 0.000000223 16 6 0.000000182 0.000001078 -0.000000108 17 6 0.000000177 0.000001285 0.000000062 18 6 0.000000086 0.000001221 0.000000807 19 6 0.000000172 0.000001097 0.000001039 20 6 0.000000405 0.000001112 0.000000901 21 6 0.000000007 0.000000277 0.000000097 22 6 -0.000000031 -0.000000172 -0.000000323 23 6 -0.000000205 -0.000000857 -0.000000957 24 6 -0.000000228 -0.000001080 -0.000000511 25 6 -0.000000273 -0.000001596 -0.000000238 26 6 -0.000000424 -0.000002053 -0.000000508 27 6 -0.000000467 -0.000002586 -0.000000410 28 6 -0.000000461 -0.000002571 0.000000272 29 6 -0.000000394 -0.000002251 0.000000632 30 6 -0.000000273 -0.000001653 0.000000398 31 6 -0.000000490 -0.000003272 0.000000239 32 1 0.000000448 0.000002770 -0.000000666 33 1 0.000000371 0.000001815 0.000000823 34 1 0.000000142 0.000000984 -0.000000591 35 1 0.000000306 0.000001052 0.000001071 36 1 0.000000013 0.000000046 0.000000422 37 1 -0.000000222 -0.000001003 -0.000001410 38 1 -0.000000398 -0.000001868 -0.000001035 39 1 -0.000000536 -0.000002841 -0.000000711 40 1 -0.000000357 -0.000002370 0.000001055 41 1 -0.000000235 -0.000001444 0.000000723 42 1 0.000000182 0.000000805 0.000000483 43 1 0.000000085 0.000000783 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 85 DE= -6.15D-08 DEPred=-6.11D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.78D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00000 0.00089 0.00216 0.00259 0.00398 Eigenvalues --- 0.00649 0.01079 0.01270 0.01489 0.01633 Eigenvalues --- 0.01761 0.01813 0.01853 0.01873 0.02007 Eigenvalues --- 0.02035 0.02085 0.02110 0.02119 0.02150 Eigenvalues --- 0.02172 0.02176 0.02206 0.02218 0.02307 Eigenvalues --- 0.02454 0.02520 0.02551 0.02597 0.02666 Eigenvalues --- 0.02989 0.03228 0.03603 0.05143 0.05590 Eigenvalues --- 0.05864 0.05909 0.06081 0.06710 0.07077 Eigenvalues --- 0.07509 0.07656 0.08388 0.09446 0.10140 Eigenvalues --- 0.11941 0.13080 0.14179 0.14988 0.15338 Eigenvalues --- 0.15745 0.15924 0.15981 0.15993 0.16017 Eigenvalues --- 0.16288 0.16793 0.17643 0.18759 0.20696 Eigenvalues --- 0.21782 0.22136 0.22546 0.22758 0.22941 Eigenvalues --- 0.23230 0.23778 0.23850 0.24321 0.24731 Eigenvalues --- 0.25332 0.25781 0.26048 0.27472 0.28323 Eigenvalues --- 0.29619 0.30251 0.30625 0.31518 0.32571 Eigenvalues --- 0.32587 0.33043 0.33836 0.34348 0.34946 Eigenvalues --- 0.35014 0.35153 0.35293 0.35338 0.35435 Eigenvalues --- 0.35466 0.35510 0.35676 0.35933 0.36018 Eigenvalues --- 0.36087 0.37362 0.38766 0.39638 0.42372 Eigenvalues --- 0.42639 0.43292 0.44508 0.45839 0.45954 Eigenvalues --- 0.46149 0.47027 0.47947 0.48934 0.49286 Eigenvalues --- 0.50528 0.51110 0.51755 0.52141 0.53729 Eigenvalues --- 0.54155 0.56141 0.56912 0.58825 0.60697 Eigenvalues --- 0.63246 0.67727 1.29442 Eigenvalue 1 is 1.98D-06 Eigenvector: D88 D87 D86 D85 D90 1 0.50032 0.49585 0.47145 0.46698 0.06284 D92 D54 D51 D47 D25 1 0.05840 0.05756 -0.04994 -0.04887 0.04708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.67660042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30584 0.03546 0.65870 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00001 0.00001 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00001 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00001 -0.00000 0.00000 2.60628 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 -0.00000 -0.00000 2.49873 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00001 0.00001 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00001 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78120 R25 2.98078 -0.00000 0.00000 -0.00002 -0.00001 2.98077 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00001 0.00001 2.74562 R29 2.54389 0.00000 0.00000 -0.00001 -0.00001 2.54388 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 -0.00000 -0.00001 2.51867 R32 2.79271 -0.00000 -0.00000 0.00001 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64610 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 -0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 -0.00000 -0.00000 1.99856 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15964 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00001 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00001 -0.00000 2.14201 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92405 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00001 -0.00000 -0.00001 1.87322 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 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0.01116 D91 0.00455 -0.00000 -0.00001 0.00001 0.00000 0.00455 D92 -3.13176 0.00000 -0.00001 0.00001 -0.00000 -3.13176 D93 3.13675 -0.00000 0.00000 0.00000 0.00001 3.13676 D94 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D96 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D99 3.13406 0.00000 0.00001 -0.00001 -0.00000 3.13406 D100 -0.00500 -0.00000 0.00001 -0.00001 -0.00000 -0.00500 D101 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D105 0.00198 -0.00000 -0.00000 0.00001 0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 0.00001 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00001 0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00001 0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.605119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649408 5.299952 7.298015 2 9 0 -1.111988 7.918865 3.843852 3 9 0 3.887964 9.620496 3.884576 4 8 0 3.115881 5.624284 4.903880 5 1 0 3.257180 5.387594 3.965594 6 7 0 5.254061 7.458904 0.949422 7 7 0 4.347858 6.054567 2.457130 8 7 0 4.950371 7.089396 3.081328 9 7 0 2.054740 7.542599 8.479399 10 7 0 -0.391049 9.414543 15.446041 11 6 0 4.553235 6.322068 1.180079 12 6 0 5.482185 7.915875 2.169071 13 6 0 4.939617 7.173899 4.533784 14 6 0 3.540227 6.926839 5.063326 15 6 0 2.419395 8.004960 4.927831 16 6 0 1.063697 7.508169 4.596298 17 6 0 0.116893 8.358374 4.155692 18 6 0 0.344783 9.789767 4.256505 19 6 0 1.632245 10.179250 4.202623 20 6 0 2.658010 9.343990 4.365606 21 6 0 3.076222 7.577537 6.296751 22 6 0 2.297393 6.917393 7.365230 23 6 0 1.011310 5.521765 8.873299 24 6 0 1.324770 6.764764 9.351575 25 6 0 0.953789 7.318442 10.667684 26 6 0 0.291579 6.537850 11.624854 27 6 0 -0.057492 7.072056 12.854786 28 6 0 0.257891 8.405327 13.143978 29 6 0 0.922253 9.194891 12.199273 30 6 0 1.265663 8.649944 10.971079 31 6 0 -0.101614 8.964289 14.419126 32 1 0 4.184448 5.675269 0.397254 33 1 0 6.010491 8.819371 2.437009 34 1 0 0.834959 6.457376 4.724331 35 1 0 -0.487135 10.425520 4.554451 36 1 0 3.703364 8.371787 6.689401 37 1 0 0.448425 4.732522 9.349653 38 1 0 0.048279 5.502033 11.415175 39 1 0 -0.569506 6.464498 13.592293 40 1 0 1.164141 10.226297 12.430007 41 1 0 1.779639 9.252037 10.231488 42 1 0 5.326219 8.148756 4.819798 43 1 0 5.585202 6.391885 4.942451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139577 0.000000 3 F 5.943888 5.281735 0.000000 4 O 2.826238 4.925814 4.195808 0.000000 5 H 3.701032 5.050918 4.280410 0.977941 0.000000 6 N 7.613096 7.008271 3.892791 4.855449 4.168352 7 N 5.593322 5.933677 3.868456 2.772994 1.977346 8 N 5.646142 6.166171 2.860136 2.972138 2.558311 9 N 2.566988 5.626548 5.365703 4.194078 5.144350 10 N 9.353269 11.720392 12.329633 11.738900 12.701439 11 C 6.848801 6.460665 4.317002 4.052109 3.211245 12 C 6.916596 6.803529 2.896589 4.281351 3.817113 13 C 4.688083 6.136196 2.741037 2.421629 2.518793 14 C 3.348999 4.910635 2.960770 1.379182 1.911650 15 C 3.678005 3.695008 2.419718 2.480581 2.911767 16 C 3.538157 2.338472 3.597910 2.802693 3.115444 17 C 4.645077 1.341850 3.985905 4.126617 4.327016 18 C 5.577747 2.406811 3.566668 5.044732 5.286379 19 C 5.778347 3.573356 2.345555 4.841555 5.065230 20 C 5.096130 4.064000 1.349308 3.786237 4.021452 21 C 2.868052 4.865626 3.263617 2.399346 3.203574 22 C 1.743708 5.002692 4.685257 2.898327 3.849545 23 C 1.714027 5.962367 7.068387 4.493998 5.398842 24 C 2.543260 6.132271 6.679315 4.928566 5.885541 25 C 3.989092 7.154902 7.740762 6.384845 7.345188 26 C 4.700811 8.026282 9.074613 7.347297 8.293500 27 C 6.077135 9.111860 10.125505 8.682353 9.635466 28 C 6.764241 9.413052 10.019511 9.154317 10.116579 29 C 6.302511 8.693644 8.838030 8.413323 9.367009 30 C 4.986091 7.548845 7.618199 7.027719 7.980344 31 C 8.197785 10.674746 11.283798 10.585264 11.547752 32 H 7.361236 6.705594 5.273910 4.631858 3.698058 33 H 7.418540 7.315724 2.691165 4.967172 4.657723 34 H 2.937142 2.588783 4.475641 2.434931 2.754500 35 H 6.193820 2.679312 4.498699 6.012960 6.304549 36 H 3.745039 5.611586 3.075776 3.328963 4.064925 37 H 2.444086 6.549925 8.098753 5.260747 6.107889 38 H 4.422156 8.031951 9.402917 7.198757 8.112115 39 H 6.774783 9.871250 11.138633 9.475050 10.415209 40 H 7.130337 9.177531 8.989472 9.034955 9.971968 41 H 4.923535 7.137279 6.698066 6.582517 7.508559 42 H 5.270312 6.515814 2.260361 3.356430 3.554519 43 H 4.715027 6.956360 3.797848 2.586164 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250900 0.000000 8 N 2.184900 1.350377 0.000000 9 N 8.181883 6.613649 6.142413 0.000000 10 N 15.679405 14.228791 13.668328 7.617097 0.000000 11 C 1.355269 1.320832 2.088362 7.811033 15.411911 12 C 1.322273 2.198669 1.340935 7.190755 14.595164 13 C 3.609398 2.432196 1.454952 4.901666 12.349649 14 C 4.488266 2.864505 2.437878 3.775630 11.377362 15 C 4.915409 3.691526 3.263996 3.600054 10.978081 16 C 5.555293 4.180277 4.192462 4.007721 11.111592 17 C 6.122067 5.108200 5.111465 4.807825 11.351012 18 C 6.361661 5.763166 5.466670 5.080015 11.219980 19 C 5.576840 5.237777 4.670595 5.041949 11.449583 20 C 4.686506 4.161511 3.462294 4.531251 11.492510 21 C 5.775031 4.321942 3.753620 2.410104 9.955203 22 C 7.085034 5.388722 5.041795 1.300437 8.874851 23 C 9.194632 7.251459 7.177785 2.308175 7.766677 24 C 9.301469 7.561535 7.250267 1.377887 6.863518 25 C 10.628108 8.973867 8.577758 2.459864 5.388406 26 C 11.808447 10.036639 9.746814 3.743280 4.831440 27 C 13.042237 11.338150 10.981780 4.881286 3.509003 28 C 13.212291 11.681722 11.180696 5.072599 2.595984 29 C 12.179383 10.793784 10.188021 4.224933 3.509204 30 C 10.851705 9.419301 8.846499 2.838543 4.832659 31 C 14.573345 13.090212 12.553225 6.476992 1.158039 32 H 2.151816 2.100871 3.129001 8.564090 16.167354 33 H 2.153131 3.226282 2.128805 7.334070 14.510991 34 H 5.897581 4.200347 4.476107 4.094644 11.189414 35 H 7.399890 6.846981 6.547235 5.493413 10.938831 36 H 6.015429 4.867957 4.027126 2.570915 9.722669 37 H 10.054411 8.028715 8.069342 3.351734 7.732528 38 H 11.851646 9.951797 9.798125 4.099827 5.634591 39 H 13.955106 12.179506 11.888647 5.847278 3.488695 40 H 12.497590 11.269324 10.562835 4.858262 3.489129 41 H 10.071925 8.789778 8.115130 2.463265 5.650651 42 H 3.932037 3.305302 2.070213 4.945976 12.132865 43 H 4.146380 2.796717 2.086459 5.128187 12.457024 11 12 13 14 15 11 C 0.000000 12 C 2.093149 0.000000 13 C 3.481701 2.537081 0.000000 14 C 4.058515 3.622997 1.516491 0.000000 15 C 4.629367 4.123030 2.682807 1.561079 0.000000 16 C 5.025362 5.057735 3.890809 2.586360 1.481429 17 C 5.716813 5.738364 4.980422 3.819988 2.454102 18 C 6.261022 5.853353 5.294539 4.365567 2.817841 19 C 5.704893 4.907161 4.481128 3.867736 2.423442 20 C 4.782412 3.852303 3.153301 2.666034 1.471746 21 C 5.471572 4.789663 2.596770 1.469709 1.577356 22 C 6.610547 6.175754 3.881266 2.616006 2.671816 23 C 8.507135 8.406376 6.082148 4.783884 4.869874 24 C 8.797290 8.378396 6.037020 4.829451 4.722901 25 C 10.196245 9.648301 7.316587 6.184807 5.963658 26 C 11.282801 10.874428 8.502475 7.332031 7.178449 27 C 12.574581 12.065843 9.706727 8.583212 8.357147 28 C 12.881181 12.164760 9.877773 8.846275 8.505143 29 C 11.952397 11.092061 8.887257 7.932187 7.518726 30 C 10.587295 9.787403 7.557474 6.560813 6.186109 31 C 14.280102 13.503401 11.240084 10.244277 9.867142 32 H 1.080356 3.137478 4.463972 4.873774 5.391567 33 H 3.152774 1.080372 2.872424 4.072029 4.445608 34 H 5.138639 5.500299 4.171083 2.766548 2.224155 35 H 7.323253 6.900806 6.326381 5.359045 3.800847 36 H 5.939382 4.879083 2.758613 2.181423 2.210491 37 H 9.279982 9.329161 7.023085 5.722488 5.843465 38 H 11.212684 10.992926 8.606618 7.387135 7.346596 39 H 13.428545 13.008438 10.625924 9.478763 9.294055 40 H 12.381028 11.369713 9.269395 8.414285 7.924182 41 H 9.909871 8.971997 6.838709 5.934316 5.485733 42 H 4.145099 2.665504 1.087020 2.177649 2.912383 43 H 3.901958 3.166196 1.093314 2.117242 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452922 0.000000 19 C 2.759148 2.369406 1.346165 0.000000 20 C 2.442394 2.733639 2.358313 1.332823 0.000000 21 C 2.635642 3.735166 4.064151 3.638592 2.650391 22 C 3.088367 4.139099 4.661265 4.591755 3.875069 23 C 4.716066 5.576930 6.322569 6.625174 6.135170 24 C 4.820111 5.567384 6.005893 6.185868 5.769733 25 C 6.075344 6.647397 6.897938 7.102221 6.835452 26 C 7.137107 7.689812 8.054214 8.375363 8.134562 27 C 8.345651 8.795412 9.026529 9.347182 9.197925 28 C 8.632326 8.989514 8.995076 9.218649 9.148851 29 C 7.789113 8.126966 7.985920 8.088231 8.025050 30 C 6.479373 6.917672 6.872606 6.948752 6.786207 31 C 9.998310 10.283626 10.205859 10.433568 10.432304 32 H 5.543516 6.153853 6.823924 6.424983 5.615811 33 H 5.554507 6.156370 6.029302 4.912809 3.903055 34 H 1.082996 2.110157 3.400583 3.841900 3.432891 35 H 3.304205 2.190195 1.088596 2.162453 3.331262 36 H 3.477752 4.391200 4.382889 3.706821 2.727264 37 H 5.538697 6.343024 7.178205 7.586844 7.140632 38 H 7.180024 7.801506 8.349799 8.741065 8.442023 39 H 9.202420 9.649215 9.952401 10.335038 10.190196 40 H 8.292486 8.546939 8.226059 8.240825 8.248920 41 H 5.942139 6.362284 6.168337 6.101530 5.931995 42 H 4.316178 5.255669 5.274933 4.260194 2.958752 43 H 4.670110 5.864169 6.283162 5.524251 4.197157 21 22 23 24 25 21 C 0.000000 22 C 1.477841 0.000000 23 C 3.889558 2.424058 0.000000 24 C 3.613881 2.216948 1.368229 0.000000 25 C 4.865892 3.587801 2.539916 1.475239 0.000000 26 C 6.101137 4.723531 3.020182 2.507344 1.401435 27 C 7.285843 5.975336 4.404314 3.778567 2.422150 28 C 7.450687 6.306143 5.207808 4.267552 2.792423 29 C 6.488080 5.517788 4.955995 3.765225 2.422359 30 C 5.126161 4.131386 3.775034 2.485999 1.400790 31 C 8.831461 7.726738 6.621614 5.705485 4.230368 32 H 6.296892 7.325062 9.051834 9.462802 10.891231 33 H 5.004967 6.456933 8.791578 8.601663 9.775839 34 H 2.958129 3.053633 4.256806 4.663238 6.006579 35 H 4.883045 5.287819 6.704073 6.300518 7.007268 36 H 1.085502 2.132782 4.487670 3.915022 4.949387 37 H 4.931495 3.482855 1.080120 2.213142 2.946113 38 H 6.298764 4.843946 2.718263 2.735392 2.162876 39 H 8.231350 6.870265 5.065238 4.654260 3.406316 40 H 6.949016 6.155086 5.899674 4.635165 3.406707 41 H 4.468471 3.732836 4.043505 2.677251 2.147344 42 H 2.751394 4.143582 6.476912 6.201938 7.348832 43 H 3.087861 4.117731 6.093370 6.142532 7.422048 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400253 0.000000 29 C 2.790623 2.428174 1.399019 0.000000 30 C 2.416031 2.790847 2.407682 1.386852 0.000000 31 C 3.721581 2.455535 1.437945 2.455449 3.722538 32 H 11.914591 13.233865 13.614332 12.740381 11.365464 33 H 11.060190 12.182102 12.161539 11.015125 9.765882 34 H 6.922352 8.202353 8.661291 7.960928 6.634359 35 H 8.106231 8.962471 8.855293 7.870459 6.884626 36 H 6.273938 7.337936 7.316691 6.226617 4.934827 37 H 2.908668 4.244447 5.284194 5.315787 4.317766 38 H 1.084471 2.132754 3.385529 3.875028 3.404202 39 H 2.148875 1.084067 2.156940 3.408944 3.874892 40 H 3.874827 3.409115 2.155685 1.084226 2.150272 41 H 3.394496 3.874153 3.393410 2.147221 1.083366 42 H 8.616926 9.731633 9.749141 8.657134 7.387663 43 H 8.526328 9.742058 9.984951 9.069808 7.752522 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451764 4.168982 0.000000 34 H 10.057377 5.527600 6.131639 0.000000 35 H 9.979761 7.853080 7.020143 4.186044 0.000000 36 H 8.635830 6.862490 4.858602 3.969158 5.131872 37 H 6.626459 9.746388 9.768499 4.951579 7.501964 38 H 4.586219 11.769983 11.276532 6.804333 8.461497 39 H 2.674235 14.047492 13.163668 8.978492 9.868084 40 H 2.674209 13.214434 11.194935 8.584322 8.049272 41 H 4.599807 10.737249 8.879257 6.247506 6.224474 42 H 11.057738 5.194292 2.568197 4.800135 6.248931 43 H 11.347445 4.809830 3.514371 4.755700 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627826 2.240234 0.000000 39 H 8.339369 4.694244 2.459235 0.000000 40 H 6.545335 6.338959 4.959204 4.302043 0.000000 41 H 4.125764 4.793306 4.296656 4.958212 2.482239 42 H 2.485723 7.482187 8.852164 10.702942 8.919325 43 H 3.242401 6.968744 8.564200 10.616284 9.503262 41 42 43 41 H 0.000000 42 H 6.563676 0.000000 43 H 7.115946 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278185 0.0637798 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4413191611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000020 -0.000017 0.000007 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2097 1817. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3216 1096. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 -0.000000089 -0.000000310 2 9 -0.000001493 0.000000509 -0.000000195 3 9 -0.000000565 0.000000865 0.000001363 4 8 -0.000000659 0.000001615 0.000000045 5 1 0.000000420 0.000001190 -0.000000737 6 7 0.000001013 0.000002753 -0.000002348 7 7 0.000000556 0.000001707 0.000001203 8 7 -0.000000928 0.000000973 -0.000003386 9 7 -0.000000093 -0.000001821 -0.000000303 10 7 -0.000000764 -0.000004223 0.000000326 11 6 0.000000636 0.000003641 0.000001468 12 6 0.000000284 0.000000681 0.000002873 13 6 -0.000001132 0.000001263 0.000000938 14 6 0.000002334 -0.000000755 -0.000001300 15 6 -0.000000680 0.000001215 -0.000001529 16 6 -0.000000143 0.000000655 -0.000000303 17 6 0.000002935 0.000003833 0.000001087 18 6 -0.000001257 -0.000002006 0.000000537 19 6 0.000001042 0.000004117 0.000001372 20 6 0.000001306 0.000000046 0.000000904 21 6 -0.000001361 -0.000000679 0.000002420 22 6 0.000000506 0.000000215 0.000000022 23 6 0.000000564 -0.000000612 -0.000002626 24 6 -0.000000272 -0.000000276 -0.000000257 25 6 0.000000328 -0.000000686 -0.000000956 26 6 -0.000000060 -0.000001153 -0.000000829 27 6 -0.000000528 -0.000002530 -0.000001148 28 6 -0.000000339 -0.000002971 -0.000000283 29 6 -0.000001210 -0.000002262 0.000002276 30 6 -0.000000406 -0.000003234 -0.000000157 31 6 -0.000000245 -0.000001835 0.000001215 32 1 0.000000545 0.000003022 -0.000000800 33 1 0.000000148 0.000002045 0.000000507 34 1 0.000000196 0.000000940 -0.000000896 35 1 0.000000689 0.000001616 0.000000833 36 1 0.000000091 0.000000439 -0.000000022 37 1 0.000000605 -0.000001836 -0.000002623 38 1 -0.000000809 -0.000001418 0.000000441 39 1 -0.000000391 -0.000003018 -0.000000666 40 1 -0.000000448 -0.000002380 0.000000973 41 1 -0.000000327 -0.000001506 0.000000890 42 1 0.000000270 0.000001141 0.000000430 43 1 0.000000639 0.000000810 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002483 RMS 0.000000630 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= 3.05D-10 DEPred=-2.61D-11 R=-1.17D+01 Trust test=-1.17D+01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00132 0.00201 0.00246 0.00511 Eigenvalues --- 0.00920 0.01179 0.01250 0.01423 0.01663 Eigenvalues --- 0.01771 0.01836 0.01863 0.01960 0.02015 Eigenvalues --- 0.02032 0.02105 0.02106 0.02124 0.02149 Eigenvalues --- 0.02171 0.02186 0.02205 0.02241 0.02268 Eigenvalues --- 0.02437 0.02508 0.02539 0.02593 0.02699 Eigenvalues --- 0.03138 0.03445 0.03709 0.05166 0.05466 Eigenvalues --- 0.05737 0.05929 0.06420 0.06725 0.07229 Eigenvalues --- 0.07384 0.07961 0.08892 0.09834 0.11567 Eigenvalues --- 0.12081 0.13094 0.13828 0.15016 0.15339 Eigenvalues --- 0.15631 0.15869 0.15965 0.15985 0.16034 Eigenvalues --- 0.16154 0.16750 0.16959 0.18064 0.20585 Eigenvalues --- 0.20859 0.21933 0.22248 0.22651 0.23107 Eigenvalues --- 0.23575 0.23811 0.23947 0.24540 0.24704 Eigenvalues --- 0.25179 0.25611 0.27368 0.27561 0.27990 Eigenvalues --- 0.28734 0.29766 0.31001 0.31587 0.32272 Eigenvalues --- 0.32548 0.33049 0.33867 0.34408 0.34592 Eigenvalues --- 0.35008 0.35142 0.35268 0.35343 0.35435 Eigenvalues --- 0.35452 0.35482 0.35681 0.35913 0.36022 Eigenvalues --- 0.36153 0.37663 0.38520 0.39615 0.40912 Eigenvalues --- 0.42458 0.42843 0.43656 0.45159 0.45862 Eigenvalues --- 0.46427 0.46712 0.47491 0.48336 0.48969 Eigenvalues --- 0.49892 0.51528 0.51741 0.51933 0.53489 Eigenvalues --- 0.53867 0.55919 0.56929 0.58782 0.60391 Eigenvalues --- 0.63287 0.67219 1.29572 Eigenvalue 1 is 9.07D-06 Eigenvector: D88 D87 D86 D85 D90 1 0.49705 0.49517 0.47998 0.47811 0.05990 D92 D83 D24 D4 D23 1 0.05803 0.05616 0.05032 -0.04982 0.04942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.67669587D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00028371 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 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 0.00000 0.00000 2.54983 R5 1.84804 -0.00000 0.00000 0.00001 0.00001 1.84805 R6 2.60628 -0.00000 0.00000 -0.00001 -0.00001 2.60627 R7 2.56109 0.00000 0.00000 -0.00001 -0.00001 2.56108 R8 2.49873 0.00000 0.00000 -0.00000 -0.00000 2.49873 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00001 0.00001 2.49602 R11 2.53400 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00001 0.00001 2.74947 R13 2.45747 -0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86576 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00001 0.00001 2.95002 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78120 -0.00000 0.00000 -0.00001 -0.00001 2.78119 R25 2.98077 0.00000 0.00000 0.00002 0.00002 2.98079 R26 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00001 -0.00001 2.74561 R29 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00001 0.00001 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00001 -0.00001 2.61845 R40 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 0.00000 0.00000 1.55368 A2 1.87030 -0.00000 0.00000 -0.00001 -0.00001 1.87030 A3 1.79479 -0.00000 0.00000 0.00001 0.00001 1.79480 A4 1.79501 -0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91219 A6 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99856 0.00000 0.00000 -0.00000 -0.00000 1.99856 A10 2.15964 -0.00000 0.00000 0.00000 0.00000 2.15964 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92405 -0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 0.00000 -0.00001 -0.00001 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87322 0.00000 0.00000 0.00001 0.00001 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91040 A21 1.97949 0.00000 0.00000 0.00001 0.00001 1.97950 A22 2.00569 0.00000 0.00000 -0.00000 -0.00000 2.00568 A23 2.00207 -0.00000 0.00000 -0.00000 -0.00000 2.00207 A24 2.11732 -0.00000 0.00000 -0.00001 -0.00001 2.11731 A25 2.10860 0.00000 0.00000 0.00000 0.00000 2.10861 A26 2.03183 0.00000 0.00000 0.00000 0.00000 2.03183 A27 2.14730 -0.00000 0.00000 0.00001 0.00001 2.14731 A28 1.94764 0.00000 0.00000 0.00001 0.00001 1.94764 A29 2.07650 -0.00000 0.00000 -0.00001 -0.00001 2.07648 A30 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A31 2.10008 -0.00000 0.00000 -0.00001 -0.00001 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A35 2.07425 0.00000 0.00000 -0.00001 -0.00001 2.07425 A36 2.08176 0.00000 0.00000 0.00001 0.00001 2.08177 A37 2.01781 0.00000 0.00000 0.00001 0.00001 2.01782 A38 2.06517 0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18080 -0.00000 0.00000 -0.00001 -0.00001 2.18079 A40 2.15298 -0.00000 0.00000 -0.00001 -0.00001 2.15296 A41 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 A42 2.12884 -0.00000 0.00000 -0.00001 -0.00001 2.12883 A43 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A44 2.18386 -0.00000 0.00000 -0.00001 -0.00001 2.18385 A45 2.03210 -0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12828 0.00000 0.00000 0.00000 0.00000 2.12829 A47 1.93503 -0.00000 0.00000 -0.00001 -0.00001 1.93502 A48 1.94958 0.00000 0.00000 0.00001 0.00001 1.94959 A49 1.99285 0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 0.00000 0.00000 0.00001 0.00001 2.09789 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.09991 -0.00000 0.00000 -0.00001 -0.00001 2.09990 A54 2.25113 0.00000 0.00000 0.00001 0.00001 2.25114 A55 1.99649 -0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20831 0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11659 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07913 -0.00000 0.00000 -0.00001 -0.00001 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A63 2.07526 -0.00000 0.00000 -0.00001 -0.00001 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 0.00000 -0.00001 -0.00001 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A72 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A74 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09865 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14170 -0.00000 0.00000 -0.00002 -0.00002 3.14168 A77 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D2 3.13761 -0.00000 0.00000 -0.00002 -0.00002 3.13759 D3 -0.00896 0.00000 0.00000 0.00001 0.00001 -0.00895 D4 3.13218 0.00000 0.00000 -0.00003 -0.00003 3.13216 D5 -0.89830 0.00000 0.00000 -0.00001 -0.00001 -0.89831 D6 1.64392 0.00000 0.00000 -0.00002 -0.00002 1.64390 D7 2.86345 0.00000 0.00000 -0.00002 -0.00002 2.86343 D8 -0.00672 -0.00000 0.00000 0.00001 0.00001 -0.00671 D9 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D10 0.00549 0.00000 0.00000 -0.00001 -0.00001 0.00548 D11 -3.13145 0.00000 0.00000 0.00003 0.00003 -3.13142 D12 -0.00131 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D13 3.13370 -0.00000 0.00000 0.00003 0.00003 3.13373 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D16 -0.00281 0.00000 0.00000 0.00001 0.00001 -0.00280 D17 3.13436 -0.00000 0.00000 -0.00003 -0.00003 3.13434 D18 -3.13694 -0.00000 0.00000 -0.00003 -0.00003 -3.13698 D19 0.00023 -0.00000 0.00000 -0.00007 -0.00007 0.00016 D20 -0.82722 -0.00000 0.00000 0.00002 0.00002 -0.82720 D21 -2.98056 -0.00000 0.00000 0.00002 0.00002 -2.98054 D22 1.22566 0.00000 0.00000 0.00003 0.00003 1.22568 D23 2.30624 0.00000 0.00000 0.00007 0.00007 2.30631 D24 0.15290 0.00000 0.00000 0.00007 0.00007 0.15297 D25 -1.92407 0.00000 0.00000 0.00007 0.00007 -1.92399 D26 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D27 -3.13541 0.00000 0.00000 0.00002 0.00002 -3.13539 D28 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00156 D29 -3.13792 0.00000 0.00000 0.00002 0.00002 -3.13790 D30 1.20810 -0.00000 0.00000 -0.00001 -0.00001 1.20808 D31 -1.29144 -0.00000 0.00000 -0.00000 -0.00000 -1.29144 D32 -2.59554 -0.00000 0.00000 -0.00000 -0.00000 -2.59554 D33 -2.96604 -0.00000 0.00000 -0.00002 -0.00002 -2.96606 D34 0.81761 -0.00000 0.00000 -0.00001 -0.00001 0.81760 D35 -0.48649 -0.00000 0.00000 -0.00001 -0.00001 -0.48650 D36 -0.86380 0.00000 0.00000 -0.00001 -0.00001 -0.86382 D37 2.91984 -0.00000 0.00000 0.00000 0.00000 2.91985 D38 1.61574 0.00000 0.00000 -0.00000 -0.00000 1.61574 D39 -0.03983 -0.00000 0.00000 0.00002 0.00002 -0.03981 D40 -2.56003 -0.00000 0.00000 -0.00001 -0.00001 -2.56004 D41 2.45083 -0.00000 0.00000 0.00001 0.00001 2.45085 D42 -0.06937 -0.00000 0.00000 -0.00002 -0.00002 -0.06939 D43 0.07407 0.00000 0.00000 0.00001 0.00001 0.07408 D44 2.66962 0.00000 0.00000 0.00001 0.00001 2.66964 D45 -2.39756 -0.00000 0.00000 0.00000 0.00000 -2.39756 D46 0.19800 -0.00000 0.00000 0.00000 0.00000 0.19800 D47 -2.86953 -0.00000 0.00000 -0.00004 -0.00004 -2.86957 D48 0.28716 -0.00000 0.00000 -0.00001 -0.00001 0.28715 D49 -0.28054 -0.00000 0.00000 -0.00001 -0.00001 -0.28055 D50 2.87615 -0.00000 0.00000 0.00002 0.00002 2.87617 D51 2.30016 -0.00000 0.00000 -0.00003 -0.00003 2.30013 D52 -0.82633 -0.00000 0.00000 -0.00000 -0.00000 -0.82633 D53 0.06114 0.00000 0.00000 0.00004 0.00004 0.06118 D54 3.06597 0.00000 0.00000 0.00004 0.00004 3.06601 D55 -2.48519 -0.00000 0.00000 0.00001 0.00001 -2.48518 D56 0.51965 0.00000 0.00000 0.00001 0.00001 0.51965 D57 1.22829 0.00000 0.00000 0.00003 0.00003 1.22832 D58 -2.05007 0.00000 0.00000 0.00003 0.00003 -2.05004 D59 -0.20682 0.00000 0.00000 0.00002 0.00002 -0.20679 D60 -2.55870 0.00000 0.00000 0.00001 0.00001 -2.55869 D61 2.32188 0.00000 0.00000 0.00000 0.00000 2.32189 D62 -0.03000 0.00000 0.00000 -0.00001 -0.00001 -0.03001 D63 3.13387 0.00000 0.00000 0.00001 0.00001 3.13389 D64 -0.21013 0.00000 0.00000 0.00001 0.00001 -0.21012 D65 -0.02292 0.00000 0.00000 -0.00001 -0.00001 -0.02294 D66 2.91626 0.00000 0.00000 -0.00002 -0.00002 2.91624 D67 -2.83402 -0.00000 0.00000 -0.00001 -0.00001 -2.83403 D68 0.50740 -0.00000 0.00000 -0.00003 -0.00003 0.50738 D69 0.50586 -0.00000 0.00000 -0.00001 -0.00001 0.50585 D70 -2.43590 -0.00000 0.00000 -0.00003 -0.00003 -2.43593 D71 -0.27012 0.00000 0.00000 0.00001 0.00001 -0.27011 D72 2.65664 0.00000 0.00000 0.00003 0.00003 2.65667 D73 2.74735 0.00000 0.00000 -0.00001 -0.00001 2.74734 D74 -0.25194 0.00000 0.00000 -0.00001 -0.00001 -0.25195 D75 -0.11179 0.00000 0.00000 0.00004 0.00004 -0.11175 D76 3.01655 0.00000 0.00000 0.00002 0.00002 3.01657 D77 1.20785 0.00000 0.00000 0.00004 0.00004 1.20789 D78 -1.94700 0.00000 0.00000 0.00002 0.00002 -1.94698 D79 -2.72920 0.00000 0.00000 0.00004 0.00004 -2.72916 D80 0.39913 0.00000 0.00000 0.00003 0.00003 0.39916 D81 0.00799 -0.00000 0.00000 -0.00001 -0.00001 0.00798 D82 -3.13930 -0.00000 0.00000 -0.00002 -0.00002 -3.13933 D83 -3.13310 -0.00000 0.00000 0.00003 0.00003 -3.13307 D84 0.00279 -0.00000 0.00000 0.00001 0.00001 0.00281 D85 -3.06504 0.00000 0.00000 0.00043 0.00043 -3.06462 D86 0.07788 0.00000 0.00000 0.00043 0.00043 0.07831 D87 0.08248 0.00000 0.00000 0.00045 0.00045 0.08293 D88 -3.05778 0.00000 0.00000 0.00045 0.00045 -3.05732 D89 -3.13571 0.00000 0.00000 0.00003 0.00003 -3.13569 D90 0.01116 0.00000 0.00000 0.00006 0.00006 0.01122 D91 0.00455 -0.00000 0.00000 0.00002 0.00002 0.00457 D92 -3.13176 0.00000 0.00000 0.00005 0.00005 -3.13171 D93 3.13676 -0.00000 0.00000 -0.00003 -0.00003 3.13673 D94 -0.00377 -0.00000 0.00000 -0.00002 -0.00002 -0.00379 D95 -0.00353 -0.00000 0.00000 -0.00002 -0.00002 -0.00355 D96 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13911 D97 -0.00232 0.00000 0.00000 -0.00001 -0.00001 -0.00233 D98 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D99 3.13406 -0.00000 0.00000 -0.00003 -0.00003 3.13403 D100 -0.00500 0.00000 0.00000 -0.00002 -0.00002 -0.00502 D101 -0.00098 0.00000 0.00000 -0.00001 -0.00001 -0.00099 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 -0.00000 0.00000 -0.00002 -0.00002 3.13808 D104 -0.00201 -0.00000 0.00000 -0.00002 -0.00002 -0.00203 D105 0.00199 -0.00000 0.00000 0.00001 0.00001 0.00199 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001642 0.000006 NO RMS Displacement 0.000284 0.000004 NO Predicted change in Energy=-3.939813D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649378 5.299947 7.297986 2 9 0 -1.111975 7.919197 3.843975 3 9 0 3.888099 9.620473 3.884598 4 8 0 3.115773 5.624283 4.903844 5 1 0 3.257039 5.387613 3.965542 6 7 0 5.254103 7.458781 0.949400 7 7 0 4.347747 6.054530 2.457089 8 7 0 4.950345 7.089301 3.081301 9 7 0 2.054759 7.542565 8.479402 10 7 0 -0.391229 9.414541 15.445977 11 6 0 4.553170 6.322015 1.180038 12 6 0 5.482259 7.915726 2.169051 13 6 0 4.939610 7.173784 4.533762 14 6 0 3.540210 6.926800 5.063316 15 6 0 2.419445 8.005002 4.927843 16 6 0 1.063708 7.508311 4.596330 17 6 0 0.116950 8.358602 4.155786 18 6 0 0.344940 9.789970 4.256635 19 6 0 1.632429 10.179376 4.202733 20 6 0 2.658139 9.344032 4.365659 21 6 0 3.076255 7.577504 6.296756 22 6 0 2.297397 6.917372 7.365222 23 6 0 1.011294 5.521746 8.873276 24 6 0 1.324776 6.764734 9.351569 25 6 0 0.953789 7.318413 10.667678 26 6 0 0.292015 6.537679 11.625037 27 6 0 -0.057096 7.071894 12.854949 28 6 0 0.257810 8.405323 13.143945 29 6 0 0.921748 9.195025 12.199059 30 6 0 1.265206 8.650068 10.970884 31 6 0 -0.101742 8.964299 14.419072 32 1 0 4.184329 5.675256 0.397205 33 1 0 6.010626 8.819184 2.436994 34 1 0 0.834896 6.457533 4.724351 35 1 0 -0.486929 10.425777 4.554605 36 1 0 3.703447 8.371710 6.689415 37 1 0 0.448374 4.732509 9.349599 38 1 0 0.049111 5.501734 11.415535 39 1 0 -0.568763 6.464218 13.592601 40 1 0 1.163272 10.226552 12.429639 41 1 0 1.778856 9.252271 10.231157 42 1 0 5.326269 8.148618 4.819780 43 1 0 5.585159 6.391729 4.942404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139623 0.000000 3 F 5.943907 5.281735 0.000000 4 O 2.826203 4.925830 4.195817 0.000000 5 H 3.701006 5.050938 4.280408 0.977946 0.000000 6 N 7.613091 7.008388 3.892848 4.855457 4.168347 7 N 5.593288 5.933717 3.868463 2.772992 1.977335 8 N 5.646114 6.166208 2.860154 2.972137 2.558302 9 N 2.566985 5.626476 5.365731 4.194064 5.144340 10 N 9.353273 11.720153 12.329662 11.738897 12.701433 11 C 6.848790 6.460759 4.317034 4.052119 3.211245 12 C 6.916592 6.803625 2.896655 4.281362 3.817111 13 C 4.688051 6.136214 2.741053 2.421631 2.518794 14 C 3.348977 4.910648 2.960789 1.379177 1.911646 15 C 3.678030 3.695004 2.419721 2.480579 2.911755 16 C 3.538195 2.338474 3.597912 2.802694 3.115438 17 C 4.645119 1.341849 3.985903 4.126625 4.327023 18 C 5.577784 2.406799 3.566667 5.044734 5.286379 19 C 5.778383 3.573356 2.345556 4.841564 5.065236 20 C 5.096152 4.063997 1.349311 3.786239 4.021446 21 C 2.868048 4.865609 3.263636 2.399341 3.203571 22 C 1.743706 5.002664 4.685278 2.898310 3.849532 23 C 1.714026 5.962374 7.068414 4.493967 5.398816 24 C 2.543260 6.132221 6.679345 4.928546 5.885524 25 C 3.989094 7.154805 7.740790 6.384829 7.345174 26 C 4.700828 8.026499 9.074681 7.347267 8.293484 27 C 6.077145 9.111989 10.125563 8.682324 9.635448 28 C 6.764248 9.412866 10.019536 9.154310 10.116572 29 C 6.302507 8.693169 8.838015 8.413329 9.367005 30 C 4.986088 7.548376 7.618182 7.027727 7.980340 31 C 8.197790 10.674525 11.283818 10.585258 11.547744 32 H 7.361223 6.705694 5.273935 4.631868 3.698058 33 H 7.418542 7.315806 2.691234 4.967184 4.657723 34 H 2.937173 2.588788 4.475648 2.434938 2.754505 35 H 6.193874 2.679295 4.498699 6.012967 6.304553 36 H 3.745035 5.611558 3.075793 3.328961 4.064923 37 H 2.444077 6.549928 8.098774 5.260705 6.107850 38 H 4.422192 8.032482 9.403024 7.198719 8.112104 39 H 6.774796 9.871562 11.138711 9.475009 10.415186 40 H 7.130329 9.176832 8.989424 9.034973 9.971967 41 H 4.923527 7.136532 6.698007 6.582546 7.508565 42 H 5.270290 6.515812 2.260366 3.356431 3.554516 43 H 4.714989 6.956386 3.797862 2.586180 2.717103 6 7 8 9 10 6 N 0.000000 7 N 2.250895 0.000000 8 N 2.184899 1.350377 0.000000 9 N 8.181917 6.613645 6.142424 0.000000 10 N 15.679462 14.228802 13.668371 7.617107 0.000000 11 C 1.355263 1.320835 2.088367 7.811051 15.411938 12 C 1.322272 2.198667 1.340936 7.190796 14.595242 13 C 3.609401 2.432201 1.454955 4.901678 12.349708 14 C 4.488289 2.864506 2.437883 3.775629 11.377377 15 C 4.915450 3.691520 3.263998 3.600058 10.978062 16 C 5.555354 4.180280 4.192473 4.007693 11.111499 17 C 6.122167 5.108225 5.111492 4.807773 11.350845 18 C 6.361771 5.763188 5.466697 5.079968 11.219816 19 C 5.576947 5.237804 4.670626 5.041928 11.449485 20 C 4.686579 4.161519 3.462311 4.531251 11.492479 21 C 5.775062 4.321943 3.753627 2.410107 9.955219 22 C 7.085055 5.388711 5.041793 1.300437 8.874862 23 C 9.194637 7.251430 7.177766 2.308173 7.766681 24 C 9.301493 7.561522 7.250266 1.377886 6.863524 25 C 10.628139 8.973858 8.577766 2.459864 5.388411 26 C 11.808470 10.036616 9.746781 3.743271 4.831433 27 C 13.042263 11.338129 10.981756 4.881278 3.508998 28 C 13.212335 11.681725 11.180724 5.072606 2.595983 29 C 12.179437 10.793802 10.188090 4.224948 3.509213 30 C 10.851756 9.419320 8.846568 2.838563 4.832666 31 C 14.573391 13.090216 12.553257 6.476998 1.158039 32 H 2.151813 2.100874 3.129005 8.564101 16.167360 33 H 2.153127 3.226281 2.128808 7.334122 14.511094 34 H 5.897639 4.200359 4.476122 4.094603 11.189305 35 H 7.400001 6.847004 6.547262 5.493371 10.938636 36 H 6.015459 4.867960 4.027135 2.570936 9.722718 37 H 10.054399 8.028670 8.069311 3.351735 7.732541 38 H 11.851665 9.951765 9.798057 4.099816 5.634574 39 H 13.955123 12.179472 11.888596 5.847264 3.488685 40 H 12.497653 11.269357 10.562939 4.858282 3.489145 41 H 10.071989 8.789817 8.115247 2.463303 5.650659 42 H 3.932038 3.305302 2.070213 4.946000 12.132947 43 H 4.146358 2.796728 2.086457 5.128207 12.457112 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481711 2.537085 0.000000 14 C 4.058535 3.623024 1.516493 0.000000 15 C 4.629392 4.123073 2.682807 1.561085 0.000000 16 C 5.025404 5.057792 3.890814 2.586366 1.481427 17 C 5.716888 5.738449 4.980432 3.819997 2.454096 18 C 6.261098 5.853447 5.294546 4.365572 2.817836 19 C 5.704967 4.907257 4.481140 3.867749 2.423444 20 C 4.782458 3.852376 3.153307 2.666043 1.471743 21 C 5.471594 4.789698 2.596774 1.469709 1.577364 22 C 6.610557 6.175779 3.881263 2.615997 2.671826 23 C 8.507128 8.406384 6.082128 4.783867 4.869897 24 C 8.797298 8.378426 6.037020 4.829444 4.722915 25 C 10.196257 9.648341 7.316599 6.184804 5.963662 26 C 11.282817 10.874434 8.502408 7.332009 7.178538 27 C 12.574594 12.065858 9.706679 8.583193 8.357210 28 C 12.881201 12.164821 9.877813 8.846284 8.505131 29 C 11.952416 11.092156 8.887374 7.932214 7.518633 30 C 10.587313 9.787495 7.557592 6.560842 6.186010 31 C 14.280123 13.503466 11.240131 10.244286 9.867121 32 H 1.080355 3.137478 4.463982 4.873791 5.391587 33 H 3.152772 1.080371 2.872430 4.072057 4.445650 34 H 5.138685 5.500352 4.171093 2.766556 2.224155 35 H 7.323329 6.900900 6.326390 5.359054 3.800850 36 H 5.939403 4.879117 2.758617 2.181424 2.210491 37 H 9.279957 9.329155 7.023056 5.722463 5.843480 38 H 11.212708 10.992904 8.606482 7.387102 7.346767 39 H 13.428557 13.008429 10.625828 9.478731 9.294161 40 H 12.381047 11.369838 9.269573 8.414327 7.924026 41 H 9.909893 8.972129 6.838917 5.934371 5.485543 42 H 4.145104 2.665509 1.087020 2.177649 2.912375 43 H 3.901956 3.166172 1.093313 2.117248 3.553113 16 17 18 19 20 16 C 0.000000 17 C 1.346635 0.000000 18 C 2.416193 1.452915 0.000000 19 C 2.759158 2.369409 1.346168 0.000000 20 C 2.442394 2.733635 2.358312 1.332827 0.000000 21 C 2.635637 3.735151 4.064133 3.638586 2.650392 22 C 3.088359 4.139079 4.661247 4.591753 3.875074 23 C 4.716085 5.576945 6.322590 6.625202 6.135192 24 C 4.820100 5.567354 6.005871 6.185867 5.769744 25 C 6.075312 6.647332 6.897881 7.102195 6.835451 26 C 7.137251 7.690001 8.054411 8.375515 8.134662 27 C 8.345745 8.795531 9.026660 9.347288 9.197998 28 C 8.632255 8.989384 8.994949 9.218574 9.148828 29 C 7.788880 8.126595 7.985535 8.087969 8.024925 30 C 6.479132 6.917297 6.872220 6.948489 6.786077 31 C 9.998222 10.283470 10.205704 10.433473 10.432271 32 H 5.543556 6.153929 6.824000 6.425055 5.615852 33 H 5.554558 6.156444 6.029388 4.912899 3.903125 34 H 1.082996 2.110160 3.400581 3.841909 3.432893 35 H 3.304213 2.190191 1.088596 2.162453 3.331264 36 H 3.477741 4.391174 4.382858 3.706799 2.727255 37 H 5.538708 6.343035 7.178224 7.586869 7.140649 38 H 7.180343 7.801940 8.350230 8.741382 8.442218 39 H 9.202608 9.649475 9.952675 10.335244 10.190323 40 H 8.292133 8.546383 8.225464 8.240407 8.248711 41 H 5.941726 6.361660 6.167670 6.101054 5.931748 42 H 4.316173 5.255662 5.274922 4.260186 2.958743 43 H 4.670122 5.864185 6.283169 5.524261 4.197163 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889557 2.424058 0.000000 24 C 3.613884 2.216950 1.368231 0.000000 25 C 4.865896 3.587803 2.539921 1.475240 0.000000 26 C 6.101131 4.723531 3.020210 2.507350 1.401437 27 C 7.285837 5.975334 4.404332 3.778570 2.422151 28 C 7.450698 6.306152 5.207818 4.267559 2.792428 29 C 6.488101 5.517798 4.955990 3.765229 2.422360 30 C 5.126184 4.131398 3.775027 2.486003 1.400792 31 C 8.831471 7.726745 6.621622 5.705491 4.230372 32 H 6.296910 7.325068 9.051822 9.462803 10.891233 33 H 5.005005 6.456965 8.791596 8.601704 9.775893 34 H 2.958122 3.053615 4.256806 4.663208 6.006529 35 H 4.883034 5.287811 6.704111 6.300506 7.007213 36 H 1.085502 2.132790 4.487676 3.915037 4.949407 37 H 4.931491 3.482853 1.080119 2.213148 2.946129 38 H 6.298755 4.843951 2.718323 2.735406 2.162882 39 H 8.231337 6.870260 5.065260 4.654261 3.406316 40 H 6.949043 6.155098 5.899663 4.635168 3.406708 41 H 4.468512 3.732857 4.043490 2.677257 2.147345 42 H 2.751399 4.143586 6.476905 6.201951 7.348859 43 H 3.087869 4.117733 6.093346 6.142535 7.422068 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.407560 1.400256 0.000000 29 C 2.790619 2.428171 1.399018 0.000000 30 C 2.416030 2.790846 2.407684 1.386851 0.000000 31 C 3.721581 2.455539 1.437944 2.455448 3.722539 32 H 11.914616 13.233883 13.614337 12.740367 11.365450 33 H 11.060195 12.182121 12.161619 11.015256 9.766007 34 H 6.922471 8.202422 8.661205 7.960696 6.634120 35 H 8.106483 8.962645 8.855147 7.869994 6.884167 36 H 6.273906 7.337917 7.316727 6.226707 4.934924 37 H 2.908729 4.244491 5.284216 5.315784 4.317760 38 H 1.084471 2.132744 3.385526 3.875024 3.404205 39 H 2.148871 1.084068 2.156943 3.408942 3.874891 40 H 3.874824 3.409114 2.155684 1.084227 2.150270 41 H 3.394496 3.874151 3.393410 2.147219 1.083365 42 H 8.616864 9.731593 9.749199 8.657282 7.387812 43 H 8.526209 9.741973 9.985012 9.070001 7.752719 31 32 33 34 35 31 C 0.000000 32 H 15.026675 0.000000 33 H 13.451852 4.168979 0.000000 34 H 10.057276 5.527644 6.131687 0.000000 35 H 9.979580 7.853156 7.020230 4.186047 0.000000 36 H 8.635869 6.862508 4.858641 3.969148 5.131847 37 H 6.626480 9.746357 9.768504 4.951568 7.502004 38 H 4.586213 11.770035 11.276496 6.804628 8.462027 39 H 2.674241 14.047520 13.163655 8.978650 9.868435 40 H 2.674209 13.214406 11.195110 8.583985 8.048541 41 H 4.599806 10.737222 8.879439 6.247122 6.223676 42 H 11.057805 5.194296 2.568205 4.800137 6.248923 43 H 11.347519 4.809833 3.514349 4.755721 7.300286 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.627756 2.240359 0.000000 39 H 8.339321 4.694300 2.459219 0.000000 40 H 6.545464 6.338946 4.959201 4.302044 0.000000 41 H 4.125939 4.793285 4.296661 4.958211 2.482235 42 H 2.485730 7.482173 8.852027 10.702850 8.919546 43 H 3.242409 6.968711 8.563956 10.616116 9.503559 41 42 43 41 H 0.000000 42 H 6.563931 0.000000 43 H 7.116288 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278195 0.0637803 0.0619108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4398684482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000311 0.000247 -0.000160 Rot= 1.000000 -0.000005 0.000003 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2476 1740. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000927 -0.000001134 -0.000000640 2 9 -0.000001919 -0.000000418 -0.000000380 3 9 -0.000001889 -0.000000580 0.000002407 4 8 0.000000186 -0.000001528 -0.000005986 5 1 -0.000000175 0.000001542 0.000003805 6 7 0.000003818 0.000005621 -0.000005570 7 7 -0.000000088 0.000001063 -0.000000122 8 7 0.000000615 0.000000953 -0.000004945 9 7 -0.000000657 0.000000126 -0.000000755 10 7 -0.000000340 -0.000003444 0.000000075 11 6 -0.000001681 0.000000831 0.000006648 12 6 -0.000002998 0.000002513 0.000005613 13 6 -0.000002274 0.000001694 -0.000001403 14 6 0.000002460 0.000004100 -0.000002009 15 6 0.000000990 -0.000001464 0.000001345 16 6 -0.000001485 0.000003170 -0.000000222 17 6 0.000002591 0.000000514 0.000000948 18 6 0.000001717 0.000002404 0.000000458 19 6 0.000001198 0.000001200 0.000001573 20 6 0.000000974 0.000002934 -0.000000749 21 6 -0.000000034 -0.000000560 0.000000431 22 6 -0.000000000 0.000000682 0.000000934 23 6 0.000000534 0.000000160 -0.000002691 24 6 0.000000661 -0.000001035 0.000000846 25 6 -0.000000140 0.000000137 0.000000114 26 6 0.000001168 -0.000002825 -0.000004484 27 6 -0.000001251 0.000000720 0.000003458 28 6 -0.000000154 -0.000005219 -0.000002562 29 6 -0.000000545 0.000000143 0.000003067 30 6 -0.000001188 -0.000006577 -0.000001793 31 6 -0.000001287 -0.000003176 0.000002666 32 1 0.000000605 0.000002798 -0.000000728 33 1 0.000001447 0.000001588 0.000000915 34 1 0.000000328 0.000000418 -0.000001204 35 1 0.000000547 0.000001035 0.000001095 36 1 -0.000000203 -0.000000114 0.000000472 37 1 -0.000000633 -0.000001047 -0.000000801 38 1 -0.000000194 -0.000001927 -0.000001338 39 1 -0.000000471 -0.000002580 -0.000000983 40 1 -0.000000401 -0.000003062 0.000000873 41 1 0.000000160 -0.000001077 0.000000320 42 1 0.000000345 0.000001017 0.000000715 43 1 0.000000591 0.000000405 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000002126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004609 RMS 0.000001049 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= 1.21D-10 DEPred=-3.94D-10 R=-3.06D-01 Trust test=-3.06D-01 RLast= 9.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00043 0.00204 0.00265 0.00549 Eigenvalues --- 0.00806 0.01081 0.01366 0.01527 0.01655 Eigenvalues --- 0.01742 0.01789 0.01843 0.01961 0.02023 Eigenvalues --- 0.02038 0.02099 0.02110 0.02138 0.02152 Eigenvalues --- 0.02170 0.02188 0.02205 0.02239 0.02260 Eigenvalues --- 0.02472 0.02519 0.02583 0.02594 0.02731 Eigenvalues --- 0.03133 0.03508 0.03582 0.05098 0.05491 Eigenvalues --- 0.05791 0.05920 0.06421 0.06720 0.07308 Eigenvalues --- 0.07744 0.08012 0.08697 0.09831 0.11725 Eigenvalues --- 0.12093 0.12880 0.14056 0.15039 0.15263 Eigenvalues --- 0.15745 0.15953 0.15971 0.15999 0.16033 Eigenvalues --- 0.16251 0.16988 0.17666 0.18705 0.20780 Eigenvalues --- 0.21845 0.21956 0.22542 0.22700 0.23015 Eigenvalues --- 0.23465 0.23813 0.24003 0.24540 0.24718 Eigenvalues --- 0.25288 0.25756 0.27140 0.27763 0.28185 Eigenvalues --- 0.29726 0.30121 0.30317 0.31424 0.31855 Eigenvalues --- 0.32457 0.33043 0.34253 0.34420 0.34849 Eigenvalues --- 0.35012 0.35252 0.35311 0.35430 0.35453 Eigenvalues --- 0.35472 0.35522 0.35677 0.35958 0.36046 Eigenvalues --- 0.36054 0.37789 0.38450 0.39678 0.41519 Eigenvalues --- 0.42438 0.43178 0.43869 0.45778 0.46159 Eigenvalues --- 0.46552 0.46953 0.47686 0.48460 0.49789 Eigenvalues --- 0.50678 0.51718 0.51934 0.52649 0.53543 Eigenvalues --- 0.54557 0.55775 0.56925 0.59733 0.60547 Eigenvalues --- 0.63287 0.68154 1.29395 Eigenvalue 1 is 4.72D-05 Eigenvector: D87 D88 D85 D86 D21 1 0.40904 0.40486 0.37857 0.37438 0.21387 D22 D20 D24 D25 D23 1 0.20866 0.19393 0.18908 0.18387 0.16914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.46319474D-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= 1.00000000D-04 Quartic linear search produced a step of -0.56269. Iteration 1 RMS(Cart)= 0.00016632 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00001 -0.00000 3.29512 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00001 2.53573 R4 2.54983 -0.00000 -0.00000 -0.00001 -0.00001 2.54982 R5 1.84805 -0.00000 -0.00001 -0.00001 -0.00001 1.84804 R6 2.60627 0.00000 0.00000 0.00001 0.00002 2.60628 R7 2.56108 0.00000 0.00001 0.00001 0.00001 2.56109 R8 2.49873 0.00000 0.00000 0.00000 0.00001 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00001 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00001 -0.00001 2.53400 R12 2.74947 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86576 -0.00000 -0.00000 -0.00000 -0.00001 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05418 R20 2.06606 0.00000 0.00000 0.00000 0.00001 2.06607 R21 2.95002 -0.00000 -0.00001 -0.00004 -0.00005 2.94998 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 0.00000 0.00001 2.79950 R24 2.78119 -0.00000 0.00000 -0.00001 -0.00001 2.78118 R25 2.98079 -0.00000 -0.00001 0.00002 0.00001 2.98080 R26 2.54477 -0.00000 -0.00000 -0.00001 -0.00001 2.54476 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74561 0.00000 0.00001 0.00001 0.00002 2.74563 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00001 2.54388 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00001 -0.00001 2.79270 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00001 2.78779 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00001 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00001 -0.00001 2.64710 R39 2.61845 0.00000 0.00000 0.00001 0.00001 2.61846 R40 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00001 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00001 0.00001 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55368 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00001 -0.00001 1.87028 A3 1.79480 -0.00000 -0.00000 -0.00001 -0.00001 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00001 -0.00001 1.79501 A5 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A6 2.09747 -0.00000 -0.00000 0.00001 0.00001 2.09748 A7 2.27350 -0.00000 0.00000 -0.00002 -0.00002 2.27348 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00001 1.94955 A9 1.99856 0.00000 0.00000 0.00001 0.00001 1.99857 A10 2.15964 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00001 -0.00001 2.12498 A12 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00001 -0.00001 2.21696 A14 2.14202 0.00000 -0.00000 0.00001 0.00001 2.14202 A15 1.92405 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00001 -0.00001 1.88821 A17 1.90417 0.00000 0.00000 0.00003 0.00003 1.90420 A18 1.96321 0.00000 0.00000 -0.00001 -0.00001 1.96320 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00001 1.87323 A20 1.91040 -0.00000 -0.00000 -0.00000 -0.00001 1.91039 A21 1.97950 0.00000 -0.00000 0.00001 0.00001 1.97951 A22 2.00568 0.00000 0.00000 0.00000 0.00001 2.00569 A23 2.00207 0.00000 0.00000 -0.00002 -0.00002 2.00205 A24 2.11731 -0.00000 0.00000 -0.00001 -0.00001 2.11730 A25 2.10861 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A26 2.03183 0.00000 -0.00000 0.00003 0.00003 2.03186 A27 2.14731 -0.00000 -0.00000 0.00001 0.00000 2.14731 A28 1.94764 0.00000 -0.00000 -0.00001 -0.00001 1.94763 A29 2.07648 0.00000 0.00001 0.00000 0.00001 2.07649 A30 2.10663 -0.00000 0.00000 -0.00003 -0.00003 2.10659 A31 2.10008 -0.00000 0.00000 -0.00001 -0.00001 2.10007 A32 2.08542 -0.00000 -0.00000 0.00001 0.00000 2.08542 A33 2.09759 0.00000 -0.00000 0.00001 0.00000 2.09760 A34 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A35 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00001 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00001 0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00001 -0.00001 2.06516 A39 2.18079 -0.00000 0.00000 0.00000 0.00001 2.18080 A40 2.15296 -0.00000 0.00001 -0.00002 -0.00001 2.15295 A41 2.06057 -0.00000 -0.00000 -0.00001 -0.00001 2.06056 A42 2.12883 0.00000 0.00000 0.00000 0.00001 2.12884 A43 2.08531 0.00000 -0.00000 0.00000 0.00000 2.08531 A44 2.18385 0.00000 0.00001 0.00001 0.00002 2.18387 A45 2.03210 -0.00000 0.00000 0.00001 0.00001 2.03211 A46 2.12829 0.00000 -0.00000 -0.00002 -0.00002 2.12827 A47 1.93502 -0.00000 0.00001 -0.00000 0.00000 1.93503 A48 1.94959 -0.00000 -0.00001 -0.00000 -0.00001 1.94958 A49 1.99285 0.00000 0.00000 0.00001 0.00001 1.99286 A50 2.19237 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00001 -0.00001 2.09788 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09990 0.00000 0.00001 0.00001 0.00002 2.09992 A54 2.25114 -0.00000 -0.00001 -0.00001 -0.00002 2.25112 A55 1.99649 0.00000 0.00000 -0.00000 0.00000 1.99649 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00001 2.08746 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00001 2.10129 A63 2.07525 0.00000 0.00001 0.00000 0.00001 2.07526 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00001 2.10225 A66 2.09383 0.00000 -0.00000 -0.00001 -0.00001 2.09382 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10003 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08730 -0.00000 -0.00000 -0.00000 -0.00001 2.08729 A71 2.09337 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00001 2.10252 A73 2.10619 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07834 A75 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09865 A76 3.14168 0.00000 0.00001 -0.00001 0.00000 3.14168 A77 3.14164 -0.00000 0.00000 0.00001 0.00001 3.14164 D1 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D2 3.13759 0.00000 0.00001 0.00002 0.00003 3.13762 D3 -0.00895 -0.00000 -0.00000 -0.00001 -0.00001 -0.00896 D4 3.13216 -0.00000 0.00002 -0.00006 -0.00004 3.13212 D5 -0.89831 0.00000 0.00000 -0.00011 -0.00011 -0.89842 D6 1.64390 0.00000 0.00001 -0.00012 -0.00011 1.64379 D7 2.86343 0.00000 0.00001 -0.00010 -0.00009 2.86334 D8 -0.00671 -0.00000 -0.00000 -0.00001 -0.00001 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 0.00000 3.13458 D10 0.00548 0.00000 0.00001 0.00001 0.00002 0.00550 D11 -3.13142 -0.00000 -0.00002 -0.00005 -0.00007 -3.13149 D12 -0.00132 0.00000 0.00001 0.00001 0.00002 -0.00130 D13 3.13373 -0.00000 -0.00002 -0.00002 -0.00004 3.13369 D14 0.00507 0.00000 -0.00000 -0.00000 -0.00001 0.00507 D15 -3.13623 -0.00000 -0.00000 -0.00001 -0.00002 -3.13625 D16 -0.00280 -0.00000 -0.00001 -0.00002 -0.00003 -0.00282 D17 3.13434 0.00000 0.00002 0.00005 0.00006 3.13440 D18 -3.13698 -0.00000 0.00002 0.00002 0.00004 -3.13694 D19 0.00016 0.00000 0.00004 0.00008 0.00012 0.00028 D20 -0.82720 0.00000 -0.00001 0.00019 0.00017 -0.82703 D21 -2.98054 0.00000 -0.00001 0.00020 0.00019 -2.98035 D22 1.22568 -0.00000 -0.00001 0.00020 0.00018 1.22587 D23 2.30631 -0.00000 -0.00004 0.00015 0.00011 2.30642 D24 0.15297 0.00000 -0.00004 0.00017 0.00012 0.15309 D25 -1.92399 -0.00000 -0.00004 0.00016 0.00012 -1.92387 D26 -0.00563 0.00000 -0.00000 0.00002 0.00002 -0.00561 D27 -3.13539 0.00000 -0.00001 -0.00001 -0.00002 -3.13540 D28 -0.00156 -0.00000 -0.00000 -0.00003 -0.00003 -0.00159 D29 -3.13790 -0.00000 -0.00001 0.00001 0.00000 -3.13790 D30 1.20808 0.00000 0.00001 0.00006 0.00007 1.20815 D31 -1.29144 0.00000 0.00000 0.00006 0.00006 -1.29138 D32 -2.59554 0.00000 0.00000 0.00004 0.00004 -2.59550 D33 -2.96606 -0.00000 0.00001 0.00004 0.00005 -2.96601 D34 0.81760 -0.00000 0.00000 0.00004 0.00004 0.81764 D35 -0.48650 0.00000 0.00001 0.00002 0.00003 -0.48648 D36 -0.86382 -0.00000 0.00001 0.00003 0.00003 -0.86378 D37 2.91985 -0.00000 -0.00000 0.00003 0.00003 2.91987 D38 1.61574 0.00000 0.00000 0.00001 0.00001 1.61576 D39 -0.03981 -0.00000 -0.00001 -0.00000 -0.00001 -0.03982 D40 -2.56004 0.00000 0.00001 -0.00006 -0.00005 -2.56010 D41 2.45085 0.00000 -0.00001 0.00000 -0.00000 2.45084 D42 -0.06939 0.00000 0.00001 -0.00006 -0.00004 -0.06943 D43 0.07408 -0.00000 -0.00001 -0.00005 -0.00006 0.07402 D44 2.66964 -0.00000 -0.00001 -0.00000 -0.00001 2.66963 D45 -2.39756 -0.00000 -0.00000 -0.00005 -0.00005 -2.39761 D46 0.19800 -0.00000 -0.00000 0.00001 0.00001 0.19800 D47 -2.86957 0.00000 0.00002 -0.00009 -0.00007 -2.86964 D48 0.28715 0.00000 0.00001 -0.00010 -0.00009 0.28706 D49 -0.28055 0.00000 0.00000 -0.00004 -0.00003 -0.28058 D50 2.87617 -0.00000 -0.00001 -0.00005 -0.00006 2.87611 D51 2.30013 -0.00000 0.00002 -0.00011 -0.00009 2.30004 D52 -0.82633 -0.00000 0.00000 -0.00012 -0.00011 -0.82645 D53 0.06118 0.00000 -0.00002 0.00013 0.00011 0.06128 D54 3.06601 0.00000 -0.00002 0.00014 0.00012 3.06613 D55 -2.48518 0.00000 -0.00000 0.00006 0.00006 -2.48512 D56 0.51965 0.00000 -0.00000 0.00007 0.00007 0.51972 D57 1.22832 -0.00000 -0.00002 0.00012 0.00010 1.22842 D58 -2.05004 -0.00000 -0.00002 0.00013 0.00012 -2.04992 D59 -0.20679 -0.00000 -0.00001 0.00003 0.00001 -0.20678 D60 -2.55869 0.00000 -0.00001 0.00005 0.00004 -2.55864 D61 2.32189 -0.00000 -0.00000 -0.00004 -0.00004 2.32185 D62 -0.03001 0.00000 0.00000 -0.00002 -0.00001 -0.03002 D63 3.13389 0.00000 -0.00001 0.00001 0.00000 3.13389 D64 -0.21012 0.00000 -0.00001 0.00002 0.00002 -0.21010 D65 -0.02294 0.00000 0.00001 0.00002 0.00003 -0.02291 D66 2.91624 0.00000 0.00001 0.00003 0.00004 2.91628 D67 -2.83403 -0.00000 0.00001 -0.00002 -0.00001 -2.83404 D68 0.50738 0.00000 0.00002 -0.00002 -0.00001 0.50737 D69 0.50585 -0.00000 0.00001 -0.00003 -0.00002 0.50583 D70 -2.43593 0.00000 0.00002 -0.00003 -0.00002 -2.43595 D71 -0.27011 -0.00000 -0.00001 0.00007 0.00006 -0.27005 D72 2.65667 -0.00000 -0.00002 0.00007 0.00006 2.65673 D73 2.74734 -0.00000 0.00000 -0.00008 -0.00007 2.74727 D74 -0.25195 0.00000 0.00000 -0.00009 -0.00009 -0.25204 D75 -0.11175 -0.00000 -0.00002 -0.00001 -0.00004 -0.11178 D76 3.01657 -0.00000 -0.00001 0.00002 0.00000 3.01657 D77 1.20789 0.00000 -0.00002 -0.00004 -0.00007 1.20782 D78 -1.94698 0.00000 -0.00001 -0.00001 -0.00003 -1.94701 D79 -2.72916 -0.00000 -0.00002 -0.00007 -0.00009 -2.72925 D80 0.39916 -0.00000 -0.00001 -0.00004 -0.00005 0.39911 D81 0.00798 0.00000 0.00000 0.00002 0.00003 0.00801 D82 -3.13933 0.00000 0.00001 -0.00002 -0.00001 -3.13933 D83 -3.13307 0.00000 -0.00002 0.00007 0.00006 -3.13301 D84 0.00281 -0.00000 -0.00001 0.00003 0.00002 0.00283 D85 -3.06462 -0.00000 -0.00024 0.00050 0.00026 -3.06436 D86 0.07831 -0.00000 -0.00024 0.00050 0.00025 0.07857 D87 0.08293 0.00000 -0.00025 0.00055 0.00029 0.08322 D88 -3.05732 -0.00000 -0.00025 0.00054 0.00029 -3.05704 D89 -3.13569 -0.00000 -0.00002 0.00003 0.00001 -3.13568 D90 0.01122 -0.00000 -0.00003 0.00006 0.00003 0.01125 D91 0.00457 0.00000 -0.00001 0.00003 0.00002 0.00459 D92 -3.13171 0.00000 -0.00003 0.00006 0.00004 -3.13167 D93 3.13673 0.00000 0.00002 -0.00001 0.00001 3.13674 D94 -0.00379 -0.00000 0.00001 -0.00002 -0.00000 -0.00379 D95 -0.00355 0.00000 0.00001 -0.00001 -0.00000 -0.00355 D96 3.13911 -0.00000 0.00001 -0.00002 -0.00001 3.13910 D97 -0.00233 -0.00000 0.00000 -0.00002 -0.00002 -0.00235 D98 -3.14138 -0.00000 -0.00001 0.00000 -0.00000 -3.14138 D99 3.13403 -0.00000 0.00002 -0.00006 -0.00004 3.13399 D100 -0.00502 -0.00000 0.00001 -0.00004 -0.00002 -0.00505 D101 -0.00099 0.00000 0.00000 0.00000 0.00001 -0.00098 D102 -3.14109 0.00000 0.00000 0.00002 0.00002 -3.14107 D103 3.13808 0.00000 0.00001 -0.00002 -0.00001 3.13807 D104 -0.00203 0.00000 0.00001 -0.00000 0.00001 -0.00202 D105 0.00199 0.00000 -0.00000 0.00001 0.00001 0.00200 D106 -3.14073 0.00000 -0.00000 0.00001 0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00001 -0.00001 -0.00064 D109 0.00031 -0.00000 -0.00001 -0.00001 -0.00001 0.00030 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00001 -0.00000 -0.00001 -3.14015 D112 0.00036 0.00000 -0.00000 0.00001 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000715 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-6.188290D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649266 5.299937 7.297951 2 9 0 -1.111945 7.919219 3.844044 3 9 0 3.888133 9.620362 3.884580 4 8 0 3.115815 5.624193 4.903864 5 1 0 3.256990 5.387557 3.965547 6 7 0 5.254126 7.458914 0.949423 7 7 0 4.347571 6.054685 2.457028 8 7 0 4.950358 7.089308 3.081301 9 7 0 2.054786 7.542519 8.479394 10 7 0 -0.391202 9.414616 15.445930 11 6 0 4.553010 6.322240 1.179999 12 6 0 5.482369 7.915728 2.169110 13 6 0 4.939642 7.173719 4.533764 14 6 0 3.540247 6.926723 5.063319 15 6 0 2.419498 8.004906 4.927840 16 6 0 1.063747 7.508250 4.596320 17 6 0 0.116996 8.358586 4.155857 18 6 0 0.345017 9.789953 4.256784 19 6 0 1.632507 10.179341 4.202897 20 6 0 2.658198 9.343950 4.365703 21 6 0 3.076297 7.577413 6.296769 22 6 0 2.297402 6.917311 7.365218 23 6 0 1.011164 5.521774 8.873227 24 6 0 1.324743 6.764728 9.351544 25 6 0 0.953763 7.318422 10.667646 26 6 0 0.292202 6.537633 11.625103 27 6 0 -0.056914 7.071874 12.855009 28 6 0 0.257796 8.405369 13.143895 29 6 0 0.921535 9.195124 12.198913 30 6 0 1.264981 8.650143 10.970742 31 6 0 -0.101738 8.964361 14.419025 32 1 0 4.184055 5.675594 0.397127 33 1 0 6.010938 8.819053 2.437110 34 1 0 0.834930 6.457460 4.724252 35 1 0 -0.486845 10.425748 4.554798 36 1 0 3.703474 8.371622 6.689439 37 1 0 0.448140 4.732600 9.349535 38 1 0 0.049488 5.501625 11.415690 39 1 0 -0.568421 6.464165 13.592744 40 1 0 1.162910 10.226703 12.429412 41 1 0 1.778478 9.252379 10.230935 42 1 0 5.326300 8.148545 4.819820 43 1 0 5.585191 6.391651 4.942390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139493 0.000000 3 F 5.943879 5.281696 0.000000 4 O 2.826227 4.925882 4.195805 0.000000 5 H 3.700996 5.050907 4.280367 0.977940 0.000000 6 N 7.613147 7.008392 3.892677 4.855531 4.168463 7 N 5.593302 5.933516 3.868209 2.773005 1.977387 8 N 5.646166 6.166201 2.860037 2.972178 2.558387 9 N 2.566988 5.626416 5.365716 4.194064 5.144314 10 N 9.353270 11.720044 12.329633 11.738894 12.701406 11 C 6.848808 6.460588 4.316761 4.052156 3.211321 12 C 6.916651 6.803704 2.896584 4.281424 3.817218 13 C 4.688108 6.136219 2.741017 2.421641 2.518842 14 C 3.349003 4.910659 2.960768 1.379185 1.911641 15 C 3.677980 3.695003 2.419707 2.480570 2.911686 16 C 3.538119 2.338471 3.597882 2.802720 3.115370 17 C 4.644990 1.341852 3.985868 4.126661 4.326984 18 C 5.577634 2.406810 3.566647 5.044759 5.286350 19 C 5.778255 3.573366 2.345556 4.841584 5.065222 20 C 5.096083 4.063984 1.349305 3.786242 4.021408 21 C 2.868045 4.865599 3.263644 2.399336 3.203548 22 C 1.743704 5.002612 4.685270 2.898313 3.849510 23 C 1.714025 5.962216 7.068379 4.493984 5.398803 24 C 2.543261 6.132117 6.679320 4.928552 5.885503 25 C 3.989092 7.154694 7.740765 6.384831 7.345150 26 C 4.700826 8.026537 9.074670 7.347259 8.293458 27 C 6.077147 9.112002 10.125551 8.682321 9.635425 28 C 6.764242 9.412745 10.019505 9.154307 10.116543 29 C 6.302500 8.692917 8.837967 8.413332 9.366976 30 C 4.986076 7.548102 7.618133 7.027728 7.980309 31 C 8.197788 10.674412 11.283792 10.585257 11.547718 32 H 7.361226 6.705423 5.273623 4.631896 3.698113 33 H 7.418634 7.316052 2.691387 4.967267 4.657844 34 H 2.937163 2.588788 4.475606 2.434961 2.754397 35 H 6.193689 2.679293 4.498696 6.012981 6.304513 36 H 3.745038 5.611524 3.075823 3.328962 4.064922 37 H 2.444089 6.549720 8.098734 5.260743 6.107858 38 H 4.422188 8.032652 9.403021 7.198699 8.112072 39 H 6.774805 9.871664 11.138712 9.475008 10.415171 40 H 7.130320 9.176491 8.989363 9.034977 9.971937 41 H 4.923505 7.136122 6.697931 6.582545 7.508525 42 H 5.270321 6.515806 2.260364 3.356435 3.554558 43 H 4.715083 6.956397 3.797834 2.586173 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181884 6.613577 6.142405 0.000000 10 N 15.679388 14.228728 13.668334 7.617101 0.000000 11 C 1.355270 1.320831 2.088355 7.810978 15.411840 12 C 1.322275 2.198669 1.340933 7.190779 14.595186 13 C 3.609396 2.432204 1.454953 4.901673 12.349691 14 C 4.488291 2.864433 2.437876 3.775628 11.377368 15 C 4.915387 3.691306 3.263936 3.600048 10.978048 16 C 5.555320 4.180063 4.192439 4.007692 11.111487 17 C 6.122151 5.108007 5.111469 4.807698 11.350736 18 C 6.361739 5.762967 5.466663 5.079833 11.219621 19 C 5.576911 5.237596 4.670590 5.041783 11.449280 20 C 4.686488 4.161284 3.462238 4.531193 11.492400 21 C 5.775040 4.321857 3.753609 2.410094 9.955200 22 C 7.085054 5.388660 5.041796 1.300436 8.874853 23 C 9.194668 7.251429 7.177800 2.308173 7.766677 24 C 9.301483 7.561482 7.250268 1.377885 6.863520 25 C 10.628110 8.973807 8.577755 2.459861 5.388410 26 C 11.808454 10.036576 9.746759 3.743259 4.831438 27 C 13.042236 11.338085 10.981732 4.881270 3.508997 28 C 13.212276 11.681657 11.180695 5.072599 2.595986 29 C 12.179359 10.793721 10.188067 4.224948 3.509213 30 C 10.851688 9.419240 8.846552 2.838563 4.832667 31 C 14.573326 13.090147 12.553226 6.476994 1.158038 32 H 2.151817 2.100867 3.128994 8.564008 16.167243 33 H 2.153126 3.226284 2.128809 7.334158 14.511081 34 H 5.897587 4.200141 4.476077 4.094691 11.189394 35 H 7.399971 6.846781 6.547228 5.493209 10.938385 36 H 6.015425 4.867891 4.027122 2.570899 9.722672 37 H 10.054460 8.028706 8.069373 3.351731 7.732516 38 H 11.851666 9.951735 9.798025 4.099793 5.634585 39 H 13.955112 12.179443 11.888572 5.847257 3.488677 40 H 12.497554 11.269261 10.562916 4.858285 3.489144 41 H 10.071897 8.789717 8.115230 2.463304 5.650664 42 H 3.932018 3.305290 2.070208 4.945963 12.132889 43 H 4.146377 2.796833 2.086478 5.128221 12.457124 11 12 13 14 15 11 C 0.000000 12 C 2.093144 0.000000 13 C 3.481701 2.537070 0.000000 14 C 4.058481 3.623040 1.516490 0.000000 15 C 4.629206 4.123072 2.682777 1.561061 0.000000 16 C 5.025220 5.057827 3.890808 2.586371 1.481430 17 C 5.716700 5.738511 4.980425 3.819995 2.454091 18 C 6.260898 5.853502 5.294523 4.365556 2.817833 19 C 5.704777 4.907308 4.481114 3.867729 2.423441 20 C 4.782233 3.852373 3.153273 2.666021 1.471739 21 C 5.471515 4.789698 2.596769 1.469709 1.577371 22 C 6.610508 6.175791 3.881277 2.616007 2.671812 23 C 8.507125 8.406419 6.082170 4.783883 4.869849 24 C 8.797253 8.378426 6.037033 4.829449 4.722889 25 C 10.196196 9.648324 7.316602 6.184804 5.963640 26 C 11.282778 10.874410 8.502375 7.331998 7.178552 27 C 12.574546 12.065828 9.706650 8.583185 8.357223 28 C 12.881114 12.164778 9.877803 8.846275 8.505109 29 C 11.952303 11.092115 8.887394 7.932212 7.518578 30 C 10.587205 9.787464 7.557621 6.560842 6.185944 31 C 14.280032 13.503419 11.240120 10.244279 9.867106 32 H 1.080356 3.137475 4.463974 4.873722 5.391356 33 H 3.152769 1.080372 2.872413 4.072125 4.445786 34 H 5.138496 5.500363 4.171088 2.766571 2.224161 35 H 7.323127 6.900958 6.326365 5.359033 3.800851 36 H 5.939327 4.879107 2.758626 2.181432 2.210499 37 H 9.279991 9.329216 7.023125 5.722494 5.843425 38 H 11.212693 10.992877 8.606416 7.387077 7.346806 39 H 13.428531 13.008402 10.625786 9.478723 9.294197 40 H 12.380909 11.369791 9.269610 8.414329 7.923950 41 H 9.909752 8.972094 6.838972 5.934371 5.485427 42 H 4.145077 2.665487 1.087023 2.177642 2.912353 43 H 3.902026 3.166144 1.093316 2.117244 3.553085 16 17 18 19 20 16 C 0.000000 17 C 1.346631 0.000000 18 C 2.416201 1.452925 0.000000 19 C 2.759167 2.369417 1.346165 0.000000 20 C 2.442387 2.733621 2.358302 1.332826 0.000000 21 C 2.635653 3.735129 4.064082 3.638524 2.650372 22 C 3.088351 4.139014 4.661142 4.591645 3.875028 23 C 4.716013 5.576793 6.322393 6.625028 6.135106 24 C 4.820072 5.567243 6.005700 6.185699 5.769671 25 C 6.075288 6.647218 6.897695 7.102010 6.835375 26 C 7.137308 7.690007 8.054347 8.375417 8.134632 27 C 8.345792 8.795517 9.026571 9.347168 9.197961 28 C 8.632231 8.989263 8.994744 9.218366 9.148744 29 C 7.788786 8.126366 7.985212 8.087672 8.024794 30 C 6.479017 6.917046 6.871880 6.948184 6.785939 31 C 9.998207 10.283357 10.205506 10.433268 10.432192 32 H 5.543300 6.153654 6.823717 6.424797 5.615574 33 H 5.554736 6.156676 6.029637 4.913150 3.903313 34 H 1.082996 2.110161 3.400595 3.841919 3.432883 35 H 3.304217 2.190191 1.088596 2.162453 3.331267 36 H 3.477746 4.391131 4.382774 3.706703 2.727228 37 H 5.538614 6.342848 7.177992 7.586673 7.140552 38 H 7.180464 7.802048 8.350271 8.741360 8.442224 39 H 9.202702 9.649532 9.952657 10.335175 10.190315 40 H 8.291993 8.546082 8.225057 8.240044 8.248548 41 H 5.941525 6.361286 6.167194 6.100641 5.931546 42 H 4.316166 5.255645 5.274885 4.260145 2.958713 43 H 4.670120 5.864181 6.283147 5.524234 4.197133 21 22 23 24 25 21 C 0.000000 22 C 1.477835 0.000000 23 C 3.889546 2.424051 0.000000 24 C 3.613869 2.216943 1.368231 0.000000 25 C 4.865881 3.587796 2.539917 1.475238 0.000000 26 C 6.101104 4.723515 3.020215 2.507346 1.401434 27 C 7.285815 5.975324 4.404338 3.778569 2.422150 28 C 7.450678 6.306141 5.207811 4.267552 2.792425 29 C 6.488088 5.517793 4.955978 3.765223 2.422360 30 C 5.126172 4.131392 3.775008 2.485993 1.400787 31 C 8.831454 7.726738 6.621619 5.705488 4.230372 32 H 6.296810 7.325000 9.051805 9.462741 10.891154 33 H 5.005072 6.457029 8.791666 8.601748 9.775921 34 H 2.958180 3.053685 4.256826 4.663278 6.006605 35 H 4.882975 5.287685 6.703866 6.300292 7.006977 36 H 1.085500 2.132777 4.487661 3.915006 4.949371 37 H 4.931486 3.482850 1.080120 2.213138 2.946106 38 H 6.298716 4.843924 2.718335 2.735398 2.162876 39 H 8.231315 6.870251 5.065277 4.654265 3.406317 40 H 6.949036 6.155096 5.899647 4.635162 3.406708 41 H 4.468502 3.732849 4.043459 2.677240 2.147339 42 H 2.751379 4.143575 6.476916 6.201930 7.348827 43 H 3.087867 4.117763 6.093430 6.142576 7.422101 26 27 28 29 30 26 C 0.000000 27 C 1.385628 0.000000 28 C 2.407562 1.400253 0.000000 29 C 2.790623 2.428171 1.399019 0.000000 30 C 2.416027 2.790842 2.407682 1.386854 0.000000 31 C 3.721586 2.455537 1.437948 2.455451 3.722541 32 H 11.914574 13.233830 13.614231 12.740223 11.365310 33 H 11.060200 12.182121 12.161621 11.015273 9.766039 34 H 6.922624 8.202567 8.661283 7.960707 6.634112 35 H 8.106390 8.962522 8.854886 7.869590 6.883749 36 H 6.273841 7.337855 7.316682 6.226688 4.934914 37 H 2.908723 4.244482 5.284187 5.315748 4.317717 38 H 1.084471 2.132755 3.385531 3.875028 3.404198 39 H 2.148879 1.084067 2.156936 3.408940 3.874888 40 H 3.874827 3.409112 2.155683 1.084226 2.150274 41 H 3.394491 3.874149 3.393411 2.147223 1.083366 42 H 8.616790 9.731520 9.749150 8.657269 7.387811 43 H 8.526177 9.741950 9.985033 9.070075 7.752807 31 32 33 34 35 31 C 0.000000 32 H 15.026565 0.000000 33 H 13.451848 4.168977 0.000000 34 H 10.057362 5.527383 6.131818 0.000000 35 H 9.979325 7.852866 7.020488 4.186061 0.000000 36 H 8.635826 6.862414 4.858691 3.969197 5.131753 37 H 6.626454 9.746379 9.768594 4.951565 7.501708 38 H 4.586222 11.770031 11.276485 6.804842 8.462060 39 H 2.674231 14.047497 13.163648 8.978841 9.868396 40 H 2.674210 13.214227 11.195131 8.583953 8.048034 41 H 4.599812 10.737038 8.879482 6.247033 6.223103 42 H 11.057753 5.194268 2.568193 4.800136 6.248883 43 H 11.347538 4.809921 3.514252 4.755723 7.300259 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627665 2.240383 0.000000 39 H 8.339251 4.694309 2.459240 0.000000 40 H 6.545463 6.338903 4.959204 4.302038 0.000000 41 H 4.125959 4.793231 4.296651 4.958208 2.482243 42 H 2.485720 7.482208 8.851917 10.702760 8.919555 43 H 3.242426 6.968835 8.563864 10.616064 9.503667 41 42 43 41 H 0.000000 42 H 6.563967 0.000000 43 H 7.116427 1.780091 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278270 0.0637809 0.0619116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4524329608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.004491 0.002065 -0.000865 Rot= 1.000000 -0.000040 -0.000036 0.000123 Ang= -0.02 deg. B after Tr= -0.000094 0.000052 -0.000034 Rot= 1.000000 -0.000001 0.000000 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2912 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2506 1754. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001128 -0.000001061 -0.000000374 2 9 0.000000198 0.000001397 -0.000000376 3 9 -0.000000549 0.000003756 0.000001340 4 8 0.000000373 0.000002965 -0.000002775 5 1 0.000000344 0.000000906 -0.000000730 6 7 -0.000000881 0.000001985 0.000000187 7 7 0.000001840 0.000002066 0.000001188 8 7 -0.000000952 0.000002408 0.000000132 9 7 0.000000496 -0.000000934 0.000001334 10 7 -0.000000977 -0.000002910 0.000001462 11 6 -0.000000153 0.000001136 -0.000002229 12 6 0.000004157 -0.000000506 0.000000366 13 6 0.000000123 0.000000983 0.000002408 14 6 0.000002183 -0.000002476 0.000000235 15 6 -0.000001598 0.000000804 0.000002132 16 6 0.000000595 0.000000853 -0.000000140 17 6 0.000000538 0.000003223 -0.000000433 18 6 -0.000002902 -0.000000683 0.000002060 19 6 0.000000895 0.000000931 -0.000002073 20 6 0.000002093 0.000001991 0.000001409 21 6 -0.000001808 0.000001105 -0.000001134 22 6 0.000000545 0.000000266 -0.000001631 23 6 0.000000010 -0.000000432 0.000000441 24 6 -0.000001869 -0.000001647 -0.000001309 25 6 -0.000000127 -0.000001688 -0.000000228 26 6 -0.000000835 -0.000001659 0.000000156 27 6 -0.000000349 -0.000002847 -0.000000254 28 6 -0.000000184 -0.000002480 -0.000000160 29 6 -0.000001000 -0.000002356 0.000000826 30 6 0.000000488 -0.000000949 0.000000830 31 6 -0.000000181 -0.000004223 -0.000000855 32 1 0.000000494 0.000003454 -0.000000960 33 1 -0.000001493 0.000002608 0.000001410 34 1 0.000000219 0.000001323 -0.000000191 35 1 0.000000831 0.000001535 0.000001590 36 1 0.000001074 0.000000777 0.000000171 37 1 0.000000336 -0.000001510 -0.000001876 38 1 -0.000000709 -0.000002089 -0.000000672 39 1 -0.000000333 -0.000003459 -0.000001307 40 1 -0.000000107 -0.000002282 0.000000680 41 1 -0.000000179 -0.000000937 0.000000931 42 1 0.000000389 -0.000000432 0.000000561 43 1 0.000000094 0.000001089 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 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 0.000004259 RMS 0.000000911 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 7.75D-10 DEPred=-6.19D-10 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00063 0.00207 0.00273 0.00719 Eigenvalues --- 0.00988 0.01013 0.01344 0.01584 0.01634 Eigenvalues --- 0.01664 0.01779 0.01839 0.01979 0.02027 Eigenvalues --- 0.02072 0.02096 0.02105 0.02142 0.02153 Eigenvalues --- 0.02177 0.02189 0.02205 0.02234 0.02340 Eigenvalues --- 0.02430 0.02523 0.02554 0.02586 0.02716 Eigenvalues --- 0.03106 0.03357 0.03617 0.05141 0.05587 Eigenvalues --- 0.05748 0.05922 0.06460 0.06724 0.07029 Eigenvalues --- 0.07616 0.07952 0.08741 0.09882 0.10510 Eigenvalues --- 0.11882 0.12991 0.14056 0.15175 0.15420 Eigenvalues --- 0.15658 0.15957 0.15985 0.15999 0.16037 Eigenvalues --- 0.16246 0.16969 0.17683 0.19011 0.20478 Eigenvalues --- 0.21690 0.21985 0.22609 0.22878 0.23251 Eigenvalues --- 0.23532 0.23819 0.24008 0.24474 0.24707 Eigenvalues --- 0.25320 0.25863 0.27059 0.27835 0.28367 Eigenvalues --- 0.29845 0.30223 0.31330 0.31559 0.32513 Eigenvalues --- 0.32620 0.32683 0.34179 0.34367 0.34979 Eigenvalues --- 0.35022 0.35251 0.35320 0.35428 0.35445 Eigenvalues --- 0.35494 0.35498 0.35697 0.35948 0.36060 Eigenvalues --- 0.36092 0.37739 0.38650 0.39648 0.42385 Eigenvalues --- 0.43068 0.43233 0.45239 0.45861 0.46203 Eigenvalues --- 0.46652 0.46851 0.48066 0.48842 0.49781 Eigenvalues --- 0.50348 0.51659 0.51979 0.52203 0.53642 Eigenvalues --- 0.54276 0.55849 0.56873 0.59266 0.60597 Eigenvalues --- 0.63439 0.68129 1.29572 Eigenvalue 1 is 6.63D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50212 0.49952 0.47405 0.47145 0.06109 D92 D83 D78 D4 D53 1 0.05850 0.05480 -0.04724 -0.04685 0.04629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.66513097D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.90533 1.90533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052029 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00000 0.00001 -0.00000 0.00001 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 -0.00001 0.00001 -0.00000 2.53573 R4 2.54982 -0.00000 0.00002 -0.00002 0.00001 2.54982 R5 1.84804 -0.00000 0.00002 -0.00002 0.00000 1.84804 R6 2.60628 -0.00000 -0.00003 0.00002 -0.00001 2.60627 R7 2.56109 -0.00000 -0.00002 0.00002 -0.00000 2.56109 R8 2.49874 0.00000 -0.00001 0.00001 0.00000 2.49874 R9 2.55184 -0.00000 0.00001 -0.00001 0.00000 2.55184 R10 2.49601 0.00000 0.00002 -0.00001 0.00000 2.49601 R11 2.53400 -0.00000 0.00001 -0.00001 0.00000 2.53400 R12 2.74946 -0.00000 0.00001 -0.00001 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00001 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00001 -0.00001 -0.00000 2.86575 R19 2.05418 -0.00000 -0.00001 0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00001 0.00001 -0.00000 2.06606 R21 2.94998 0.00000 0.00009 -0.00004 0.00004 2.95002 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79950 0.00000 -0.00001 0.00001 -0.00001 2.79949 R24 2.78118 0.00000 0.00001 -0.00000 0.00001 2.78119 R25 2.98080 -0.00000 -0.00002 0.00001 -0.00002 2.98078 R26 2.54476 0.00000 0.00001 -0.00001 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74563 -0.00000 -0.00003 0.00002 -0.00001 2.74562 R29 2.54388 0.00000 0.00001 -0.00001 0.00001 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 -0.00000 2.51868 R32 2.79270 0.00000 0.00002 -0.00001 0.00001 2.79271 R33 2.05130 0.00000 0.00001 -0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78779 0.00000 0.00001 -0.00001 0.00000 2.78780 R37 2.64833 0.00000 0.00001 -0.00001 0.00000 2.64833 R38 2.64710 0.00000 0.00002 -0.00001 0.00000 2.64711 R39 2.61846 -0.00000 -0.00002 0.00002 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00001 -0.00001 0.00000 2.64609 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00001 0.00001 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00001 0.00001 0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04727 0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00001 -0.00001 0.00000 1.55367 A2 1.87028 0.00000 0.00002 -0.00000 0.00002 1.87031 A3 1.79478 0.00000 0.00003 -0.00002 0.00000 1.79478 A4 1.79501 0.00000 0.00002 -0.00001 0.00000 1.79501 A5 1.91220 -0.00000 -0.00002 0.00001 -0.00000 1.91220 A6 2.09748 -0.00000 -0.00002 0.00000 -0.00002 2.09746 A7 2.27348 0.00000 0.00003 -0.00002 0.00002 2.27350 A8 1.94955 0.00000 0.00001 -0.00001 0.00001 1.94956 A9 1.99857 -0.00000 -0.00002 0.00002 -0.00000 1.99857 A10 2.15963 -0.00000 0.00001 -0.00001 -0.00000 2.15963 A11 2.12498 0.00000 0.00001 -0.00001 0.00001 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21696 0.00000 0.00002 -0.00001 0.00001 2.21697 A14 2.14202 -0.00000 -0.00001 0.00001 -0.00001 2.14201 A15 1.92404 -0.00000 0.00000 -0.00001 -0.00000 1.92404 A16 1.88821 0.00000 0.00001 -0.00000 0.00001 1.88822 A17 1.90420 -0.00000 -0.00006 0.00003 -0.00003 1.90417 A18 1.96320 0.00000 0.00002 -0.00001 0.00001 1.96321 A19 1.87323 0.00000 0.00001 -0.00000 0.00001 1.87323 A20 1.91039 -0.00000 0.00001 -0.00001 0.00000 1.91039 A21 1.97951 -0.00000 -0.00001 0.00001 -0.00001 1.97950 A22 2.00569 -0.00000 -0.00001 0.00001 -0.00000 2.00568 A23 2.00205 0.00000 0.00003 -0.00002 0.00001 2.00206 A24 2.11730 0.00000 0.00002 -0.00001 0.00001 2.11731 A25 2.10860 0.00000 0.00001 -0.00000 0.00001 2.10861 A26 2.03186 -0.00000 -0.00005 0.00003 -0.00003 2.03184 A27 2.14731 0.00000 -0.00001 -0.00000 -0.00001 2.14730 A28 1.94763 -0.00000 0.00002 -0.00001 0.00001 1.94764 A29 2.07649 -0.00000 -0.00002 0.00002 -0.00000 2.07649 A30 2.10659 0.00000 0.00006 -0.00003 0.00003 2.10662 A31 2.10007 0.00000 0.00001 -0.00000 0.00001 2.10008 A32 2.08542 -0.00000 -0.00001 0.00000 -0.00000 2.08541 A33 2.09760 -0.00000 -0.00001 0.00000 -0.00000 2.09759 A34 2.10964 -0.00000 0.00001 -0.00001 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00001 0.00001 2.07425 A36 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08177 A37 2.01782 -0.00000 -0.00001 0.00001 0.00000 2.01782 A38 2.06516 0.00000 0.00002 -0.00001 0.00001 2.06517 A39 2.18080 -0.00000 -0.00001 0.00000 -0.00001 2.18079 A40 2.15295 0.00000 0.00002 -0.00002 0.00000 2.15296 A41 2.06056 0.00000 0.00002 -0.00001 0.00000 2.06056 A42 2.12884 -0.00000 -0.00002 0.00001 -0.00001 2.12883 A43 2.08531 -0.00000 -0.00000 0.00001 0.00001 2.08532 A44 2.18387 -0.00000 -0.00004 0.00003 -0.00001 2.18386 A45 2.03211 0.00000 -0.00003 0.00001 -0.00002 2.03210 A46 2.12827 -0.00000 0.00004 -0.00002 0.00001 2.12828 A47 1.93503 0.00000 -0.00001 0.00000 -0.00000 1.93502 A48 1.94958 0.00000 0.00002 -0.00001 0.00000 1.94959 A49 1.99286 -0.00000 -0.00001 0.00001 -0.00001 1.99285 A50 2.19238 -0.00000 -0.00001 0.00000 -0.00000 2.19238 A51 2.09788 0.00000 0.00002 -0.00001 0.00001 2.09789 A52 1.93215 0.00000 -0.00000 0.00001 0.00000 1.93215 A53 2.09992 -0.00000 -0.00003 0.00001 -0.00002 2.09989 A54 2.25112 0.00000 0.00004 -0.00002 0.00002 2.25114 A55 1.99649 0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 0.00000 -0.00000 -0.00000 -0.00000 2.07836 A57 2.20832 -0.00000 0.00001 0.00000 0.00001 2.20833 A58 2.11660 -0.00000 -0.00000 0.00000 0.00000 2.11660 A59 2.08746 0.00000 0.00001 -0.00001 0.00000 2.08747 A60 2.07912 -0.00000 -0.00001 0.00000 -0.00001 2.07912 A61 2.10662 0.00000 0.00001 -0.00000 0.00001 2.10662 A62 2.10129 0.00000 0.00001 -0.00000 0.00001 2.10130 A63 2.07526 -0.00000 -0.00002 0.00001 -0.00001 2.07525 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00001 0.00000 -0.00001 2.10225 A66 2.09382 0.00000 0.00001 -0.00001 0.00001 2.09383 A67 2.10003 0.00000 -0.00001 0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 0.00001 -0.00000 0.00000 2.09089 A69 2.09227 -0.00000 0.00000 -0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00001 -0.00001 0.00000 2.08729 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10252 -0.00000 -0.00001 0.00001 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00001 0.00001 0.00000 2.10620 A74 2.07834 0.00000 0.00001 -0.00001 0.00000 2.07835 A75 2.09865 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14168 0.00000 -0.00001 0.00001 0.00000 3.14168 A77 3.14164 -0.00000 -0.00001 0.00001 -0.00001 3.14164 D1 0.00857 -0.00000 0.00000 -0.00000 0.00000 0.00857 D2 3.13762 -0.00000 -0.00006 0.00005 -0.00002 3.13761 D3 -0.00896 0.00000 0.00003 -0.00001 0.00002 -0.00894 D4 3.13212 0.00000 0.00008 0.00003 0.00010 3.13222 D5 -0.89842 0.00000 0.00021 -0.00006 0.00015 -0.89827 D6 1.64379 0.00000 0.00021 -0.00005 0.00015 1.64394 D7 2.86334 -0.00000 0.00018 -0.00004 0.00014 2.86347 D8 -0.00672 0.00000 0.00002 -0.00002 0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00550 -0.00000 -0.00004 0.00003 -0.00001 0.00549 D11 -3.13149 0.00000 0.00013 -0.00008 0.00005 -3.13144 D12 -0.00130 -0.00000 -0.00003 0.00002 -0.00002 -0.00132 D13 3.13369 -0.00000 0.00007 -0.00005 0.00002 3.13371 D14 0.00507 0.00000 0.00001 -0.00000 0.00001 0.00508 D15 -3.13625 0.00000 0.00003 -0.00002 0.00001 -3.13623 D16 -0.00282 0.00000 0.00005 -0.00003 0.00002 -0.00281 D17 3.13440 -0.00000 -0.00012 0.00007 -0.00004 3.13436 D18 -3.13694 0.00000 -0.00007 0.00005 -0.00002 -3.13696 D19 0.00028 -0.00000 -0.00023 0.00015 -0.00008 0.00020 D20 -0.82703 -0.00000 -0.00033 0.00011 -0.00022 -0.82725 D21 -2.98035 -0.00000 -0.00036 0.00012 -0.00024 -2.98059 D22 1.22587 -0.00000 -0.00035 0.00012 -0.00023 1.22563 D23 2.30642 0.00000 -0.00020 0.00002 -0.00018 2.30624 D24 0.15309 -0.00000 -0.00024 0.00004 -0.00020 0.15289 D25 -1.92387 0.00000 -0.00022 0.00003 -0.00019 -1.92406 D26 -0.00561 -0.00000 -0.00003 0.00001 -0.00002 -0.00563 D27 -3.13540 0.00000 0.00003 -0.00003 -0.00000 -3.13541 D28 -0.00159 0.00000 0.00006 -0.00002 0.00003 -0.00156 D29 -3.13790 -0.00000 -0.00001 -0.00001 -0.00002 -3.13792 D30 1.20815 -0.00000 -0.00013 0.00006 -0.00006 1.20809 D31 -1.29138 -0.00000 -0.00011 0.00005 -0.00006 -1.29144 D32 -2.59550 -0.00000 -0.00008 0.00004 -0.00004 -2.59554 D33 -2.96601 -0.00000 -0.00009 0.00006 -0.00004 -2.96605 D34 0.81764 -0.00000 -0.00008 0.00004 -0.00003 0.81760 D35 -0.48648 -0.00000 -0.00005 0.00003 -0.00002 -0.48650 D36 -0.86378 0.00000 -0.00007 0.00004 -0.00003 -0.86381 D37 2.91987 0.00000 -0.00005 0.00002 -0.00003 2.91985 D38 1.61576 0.00000 -0.00002 0.00001 -0.00001 1.61575 D39 -0.03982 0.00000 0.00003 -0.00003 -0.00000 -0.03982 D40 -2.56010 0.00000 0.00010 -0.00006 0.00005 -2.56005 D41 2.45084 -0.00000 0.00001 -0.00002 -0.00001 2.45084 D42 -0.06943 -0.00000 0.00008 -0.00004 0.00004 -0.06939 D43 0.07402 0.00000 0.00012 -0.00007 0.00005 0.07407 D44 2.66963 0.00000 0.00002 -0.00001 0.00000 2.66963 D45 -2.39761 0.00000 0.00009 -0.00005 0.00004 -2.39757 D46 0.19800 0.00000 -0.00001 0.00000 -0.00001 0.19799 D47 -2.86964 -0.00000 0.00014 -0.00005 0.00009 -2.86955 D48 0.28706 -0.00000 0.00018 -0.00009 0.00009 0.28715 D49 -0.28058 0.00000 0.00006 -0.00002 0.00004 -0.28054 D50 2.87611 0.00000 0.00011 -0.00006 0.00004 2.87616 D51 2.30004 -0.00000 0.00017 -0.00007 0.00010 2.30014 D52 -0.82645 0.00000 0.00022 -0.00011 0.00011 -0.82634 D53 0.06128 -0.00000 -0.00020 0.00007 -0.00013 0.06115 D54 3.06613 -0.00000 -0.00023 0.00010 -0.00013 3.06600 D55 -2.48512 -0.00000 -0.00011 0.00003 -0.00008 -2.48520 D56 0.51972 -0.00000 -0.00014 0.00006 -0.00008 0.51965 D57 1.22842 0.00000 -0.00019 0.00006 -0.00013 1.22829 D58 -2.04992 -0.00000 -0.00022 0.00009 -0.00013 -2.05005 D59 -0.20678 0.00000 -0.00002 -0.00000 -0.00003 -0.20681 D60 -2.55864 -0.00000 -0.00008 0.00004 -0.00005 -2.55869 D61 2.32185 -0.00000 0.00008 -0.00005 0.00003 2.32188 D62 -0.03002 -0.00000 0.00002 -0.00001 0.00001 -0.03001 D63 3.13389 0.00000 -0.00001 0.00000 -0.00001 3.13388 D64 -0.21010 -0.00000 -0.00003 0.00001 -0.00002 -0.21012 D65 -0.02291 -0.00000 -0.00005 0.00004 -0.00001 -0.02292 D66 2.91628 -0.00000 -0.00008 0.00005 -0.00002 2.91626 D67 -2.83404 0.00000 0.00002 -0.00001 0.00001 -2.83403 D68 0.50737 0.00000 0.00002 -0.00000 0.00001 0.50738 D69 0.50583 0.00000 0.00005 -0.00002 0.00002 0.50585 D70 -2.43595 0.00000 0.00004 -0.00001 0.00002 -2.43593 D71 -0.27005 -0.00000 -0.00012 0.00006 -0.00006 -0.27011 D72 2.65673 -0.00000 -0.00011 0.00005 -0.00006 2.65666 D73 2.74727 0.00000 0.00014 -0.00005 0.00009 2.74736 D74 -0.25204 0.00000 0.00017 -0.00008 0.00009 -0.25194 D75 -0.11178 -0.00000 0.00007 -0.00004 0.00003 -0.11175 D76 3.01657 -0.00000 -0.00000 0.00002 0.00001 3.01659 D77 1.20782 0.00000 0.00012 -0.00006 0.00006 1.20789 D78 -1.94701 -0.00000 0.00005 -0.00001 0.00004 -1.94696 D79 -2.72925 0.00000 0.00018 -0.00010 0.00008 -2.72917 D80 0.39911 0.00000 0.00010 -0.00004 0.00006 0.39917 D81 0.00801 -0.00000 -0.00005 0.00002 -0.00003 0.00797 D82 -3.13933 -0.00000 0.00001 0.00001 0.00002 -3.13931 D83 -3.13301 -0.00000 -0.00011 -0.00002 -0.00013 -3.13314 D84 0.00283 -0.00000 -0.00004 -0.00003 -0.00007 0.00276 D85 -3.06436 0.00000 -0.00049 -0.00040 -0.00089 -3.06525 D86 0.07857 0.00000 -0.00048 -0.00041 -0.00089 0.07768 D87 0.08322 -0.00000 -0.00056 -0.00039 -0.00095 0.08227 D88 -3.05704 -0.00000 -0.00055 -0.00040 -0.00095 -3.05798 D89 -3.13568 0.00000 -0.00002 -0.00003 -0.00004 -3.13572 D90 0.01125 0.00000 -0.00006 -0.00005 -0.00011 0.01114 D91 0.00459 0.00000 -0.00003 -0.00002 -0.00005 0.00454 D92 -3.13167 0.00000 -0.00007 -0.00004 -0.00011 -3.13178 D93 3.13674 -0.00000 -0.00001 0.00004 0.00003 3.13676 D94 -0.00379 -0.00000 0.00001 0.00002 0.00003 -0.00377 D95 -0.00355 -0.00000 0.00000 0.00003 0.00003 -0.00352 D96 3.13910 0.00000 0.00002 0.00001 0.00003 3.13914 D97 -0.00235 0.00000 0.00004 -0.00001 0.00003 -0.00232 D98 -3.14138 0.00000 0.00001 -0.00001 -0.00000 -3.14139 D99 3.13399 0.00000 0.00007 0.00002 0.00009 3.13409 D100 -0.00505 0.00000 0.00005 0.00001 0.00006 -0.00498 D101 -0.00098 -0.00000 -0.00002 0.00002 0.00000 -0.00098 D102 -3.14107 -0.00000 -0.00004 0.00002 -0.00002 -3.14109 D103 3.13807 -0.00000 0.00001 0.00002 0.00004 3.13811 D104 -0.00202 -0.00000 -0.00001 0.00003 0.00002 -0.00200 D105 0.00200 -0.00000 -0.00001 -0.00001 -0.00002 0.00198 D106 -3.14073 0.00000 -0.00001 -0.00000 -0.00001 -3.14074 D107 -3.14110 0.00000 0.00001 -0.00001 0.00000 -3.14110 D108 -0.00064 0.00000 0.00002 -0.00001 0.00001 -0.00063 D109 0.00030 0.00000 0.00002 -0.00002 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00001 -0.00002 -0.00001 -3.14016 D112 0.00036 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002906 0.000006 NO RMS Displacement 0.000520 0.000004 NO Predicted change in Energy=-1.368463D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649540 5.299903 7.298049 2 9 0 -1.112010 7.918821 3.843963 3 9 0 3.887927 9.620520 3.884590 4 8 0 3.115926 5.624286 4.903887 5 1 0 3.257236 5.387585 3.965605 6 7 0 5.253995 7.458916 0.949379 7 7 0 4.347874 6.054558 2.457123 8 7 0 4.950349 7.089424 3.081295 9 7 0 2.054760 7.542588 8.479397 10 7 0 -0.391142 9.414588 15.445988 11 6 0 4.553220 6.322055 1.180065 12 6 0 5.482116 7.915911 2.169021 13 6 0 4.939625 7.173936 4.533752 14 6 0 3.540254 6.926846 5.063324 15 6 0 2.419398 8.004949 4.927840 16 6 0 1.063703 7.508142 4.596336 17 6 0 0.116878 8.358343 4.155768 18 6 0 0.344753 9.789734 4.256583 19 6 0 1.632208 10.179249 4.202677 20 6 0 2.657982 9.343989 4.365629 21 6 0 3.076253 7.577535 6.296754 22 6 0 2.297450 6.917375 7.365241 23 6 0 1.011433 5.521712 8.873326 24 6 0 1.324820 6.764738 9.351583 25 6 0 0.953802 7.318432 10.667675 26 6 0 0.291402 6.537914 11.624775 27 6 0 -0.057693 7.072138 12.854692 28 6 0 0.257851 8.405357 13.143945 29 6 0 0.922395 9.194850 12.199311 30 6 0 1.265830 8.649883 10.971131 31 6 0 -0.101678 8.964338 14.419081 32 1 0 4.184450 5.675231 0.397252 33 1 0 6.010380 8.819438 2.436938 34 1 0 0.834981 6.457344 4.724367 35 1 0 -0.487168 10.425479 4.554538 36 1 0 3.703382 8.371802 6.689392 37 1 0 0.448614 4.732427 9.349690 38 1 0 0.047950 5.502141 11.415057 39 1 0 -0.569853 6.464631 13.592140 40 1 0 1.164406 10.226218 12.430086 41 1 0 1.779948 9.251925 10.231597 42 1 0 5.326208 8.148806 4.819751 43 1 0 5.585245 6.391942 4.942405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139611 0.000000 3 F 5.943888 5.281742 0.000000 4 O 2.826220 4.925827 4.195812 0.000000 5 H 3.701020 5.050966 4.280429 0.977941 0.000000 6 N 7.613083 7.008291 3.892832 4.855444 4.168342 7 N 5.593306 5.933729 3.868501 2.772993 1.977338 8 N 5.646125 6.166178 2.860152 2.972133 2.558298 9 N 2.566986 5.626476 5.365683 4.194070 5.144346 10 N 9.353284 11.720237 12.329589 11.738901 12.701441 11 C 6.848786 6.460716 4.317053 4.052104 3.211237 12 C 6.916578 6.803524 2.896603 4.281343 3.817098 13 C 4.688069 6.136200 2.741032 2.421630 2.518784 14 C 3.348990 4.910643 2.960772 1.379180 1.911651 15 C 3.678022 3.695004 2.419714 2.480581 2.911780 16 C 3.538188 2.338471 3.597911 2.802699 3.115472 17 C 4.645109 1.341852 3.985905 4.126626 4.327056 18 C 5.577774 2.406809 3.566664 5.044736 5.286411 19 C 5.778376 3.573366 2.345554 4.841570 5.065270 20 C 5.096142 4.063998 1.349308 3.786241 4.021474 21 C 2.868049 4.865615 3.263608 2.399341 3.203575 22 C 1.743708 5.002670 4.685247 2.898318 3.849541 23 C 1.714024 5.962351 7.068376 4.493980 5.398828 24 C 2.543263 6.132204 6.679298 4.928558 5.885536 25 C 3.989097 7.154796 7.740733 6.384839 7.345183 26 C 4.700826 8.026051 9.074575 7.347311 8.293510 27 C 6.077150 9.111624 10.125458 8.682363 9.635473 28 C 6.764255 9.412912 10.019468 9.154316 10.116580 29 C 6.302517 8.693613 8.837996 8.413306 9.366999 30 C 4.986094 7.548847 7.618175 7.027698 7.980330 31 C 8.197801 10.674595 11.283750 10.585265 11.547753 32 H 7.361225 6.705669 5.273969 4.631857 3.698055 33 H 7.418520 7.315686 2.691140 4.967162 4.657708 34 H 2.937178 2.588783 4.475644 2.434939 2.754528 35 H 6.193860 2.679306 4.498693 6.012968 6.304584 36 H 3.745036 5.611565 3.075755 3.328960 4.064925 37 H 2.444072 6.549938 8.098744 5.260716 6.107861 38 H 4.422188 8.031644 9.402893 7.198800 8.112150 39 H 6.774797 9.870945 11.138580 9.475066 10.415220 40 H 7.130339 9.177563 8.989435 9.034925 9.971948 41 H 4.923534 7.137398 6.698055 6.582484 7.508539 42 H 5.270303 6.515804 2.260337 3.356430 3.554511 43 H 4.715016 6.956376 3.797839 2.586178 2.717075 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184901 1.350376 0.000000 9 N 8.181887 6.613652 6.142417 0.000000 10 N 15.679410 14.228798 13.668341 7.617100 0.000000 11 C 1.355269 1.320832 2.088359 7.811034 15.411912 12 C 1.322275 2.198668 1.340933 7.190757 14.595172 13 C 3.609400 2.432194 1.454953 4.901680 12.349676 14 C 4.488268 2.864511 2.437875 3.775630 11.377366 15 C 4.915408 3.691543 3.263989 3.600041 10.978054 16 C 5.555292 4.180302 4.192456 4.007686 11.111528 17 C 6.122081 5.108244 5.111466 4.807766 11.350895 18 C 6.361680 5.763209 5.466670 5.079956 11.219852 19 C 5.576872 5.237831 4.670607 5.041911 11.449484 20 C 4.686529 4.161549 3.462300 4.531226 11.492454 21 C 5.775037 4.321950 3.753620 2.410103 9.955203 22 C 7.085034 5.388721 5.041791 1.300435 8.874856 23 C 9.194619 7.251443 7.177771 2.308171 7.766698 24 C 9.301469 7.561534 7.250268 1.377887 6.863527 25 C 10.628108 8.973866 8.577761 2.459861 5.388415 26 C 11.808457 10.036655 9.746845 3.743288 4.831438 27 C 13.042243 11.338163 10.981806 4.881290 3.508999 28 C 13.212292 11.681726 11.180704 5.072599 2.595985 29 C 12.179376 10.793775 10.188005 4.224924 3.509213 30 C 10.851699 9.419291 8.846480 2.838530 4.832668 31 C 14.573345 13.090217 12.553232 6.476993 1.158039 32 H 2.151813 2.100872 3.128998 8.564091 16.167352 33 H 2.153130 3.226281 2.128805 7.334070 14.510999 34 H 5.897573 4.200364 4.476099 4.094614 11.189362 35 H 7.399907 6.847024 6.547236 5.493358 10.938684 36 H 6.015439 4.867966 4.027130 2.570928 9.722680 37 H 10.054385 8.028683 8.069314 3.351734 7.732572 38 H 11.851679 9.951839 9.798192 4.099855 5.634576 39 H 13.955114 12.179524 11.888685 5.847284 3.488687 40 H 12.497573 11.269304 10.562799 4.858245 3.489146 41 H 10.071914 8.789758 8.115089 2.463242 5.650661 42 H 3.932040 3.305302 2.070214 4.945996 12.132898 43 H 4.146373 2.796702 2.086457 5.128218 12.457081 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537080 0.000000 14 C 4.058518 3.622991 1.516489 0.000000 15 C 4.629378 4.123014 2.682803 1.561083 0.000000 16 C 5.025380 5.057718 3.890808 2.586366 1.481426 17 C 5.716853 5.738353 4.980420 3.819994 2.454096 18 C 6.261067 5.853343 5.294532 4.365569 2.817835 19 C 5.704949 4.907162 4.481129 3.867748 2.423449 20 C 4.782450 3.852301 3.153298 2.666039 1.471744 21 C 5.471578 4.789661 2.596772 1.469709 1.577361 22 C 6.610545 6.175749 3.881268 2.616003 2.671818 23 C 8.507118 8.406361 6.082141 4.783874 4.869876 24 C 8.797286 8.378395 6.037032 4.829450 4.722894 25 C 10.196241 9.648302 7.316603 6.184806 5.963639 26 C 11.282803 10.874450 8.502535 7.332049 7.178405 27 C 12.574580 12.065861 9.706781 8.583225 8.357099 28 C 12.881179 12.164763 9.877795 8.846276 8.505116 29 C 11.952390 11.092045 8.887240 7.932172 7.518722 30 C 10.587289 9.787386 7.557449 6.560796 6.186116 31 C 14.280100 13.503404 11.240107 10.244278 9.867112 32 H 1.080356 3.137475 4.463971 4.873782 5.391588 33 H 3.152771 1.080372 2.872425 4.072018 4.445574 34 H 5.138646 5.500280 4.171084 2.766555 2.224154 35 H 7.323297 6.900795 6.326377 5.359051 3.800848 36 H 5.939391 4.879086 2.758616 2.181423 2.210489 37 H 9.279951 9.329133 7.023063 5.722469 5.843471 38 H 11.212706 10.992981 8.606726 7.387184 7.346550 39 H 13.428544 13.008466 10.625999 9.478783 9.293993 40 H 12.381015 11.369679 9.269347 8.414255 7.924187 41 H 9.909864 8.971963 6.838643 5.934283 5.485771 42 H 4.145099 2.665505 1.087020 2.177647 2.912374 43 H 3.901943 3.166193 1.093315 2.117246 3.553110 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442394 2.733634 2.358307 1.332826 0.000000 21 C 2.635640 3.735156 4.064138 3.638590 2.650387 22 C 3.088361 4.139082 4.661247 4.591750 3.875062 23 C 4.716066 5.576922 6.322562 6.625177 6.135165 24 C 4.820084 5.567334 6.005844 6.185839 5.769713 25 C 6.075297 6.647315 6.897854 7.102162 6.835415 26 C 7.136998 7.689635 8.054032 8.375238 8.134491 27 C 8.345542 8.795231 9.026338 9.347046 9.197847 28 C 8.632266 8.989406 8.994958 9.218559 9.148797 29 C 7.789107 8.126943 7.985894 8.088203 8.025028 30 C 6.479386 6.917677 6.872612 6.948752 6.786201 31 C 9.998246 10.283510 10.205731 10.433468 10.432245 32 H 5.543548 6.153915 6.823990 6.425058 5.615862 33 H 5.554468 6.156326 6.029254 4.912770 3.903021 34 H 1.082996 2.110160 3.400583 3.841914 3.432892 35 H 3.304210 2.190192 1.088596 2.162450 3.331258 36 H 3.477744 4.391179 4.382862 3.706801 2.727248 37 H 5.538710 6.343039 7.178223 7.586864 7.140635 38 H 7.179885 7.801277 8.349569 8.740917 8.441948 39 H 9.202277 9.648983 9.952158 10.334867 10.190099 40 H 8.292510 8.546966 8.226087 8.240831 8.248913 41 H 5.942218 6.362389 6.168453 6.101609 5.932031 42 H 4.316169 5.255654 5.274912 4.260177 2.958736 43 H 4.670119 5.864177 6.283160 5.524254 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613881 2.216949 1.368230 0.000000 25 C 4.865890 3.587800 2.539924 1.475239 0.000000 26 C 6.101148 4.723542 3.020196 2.507350 1.401436 27 C 7.285849 5.975343 4.404331 3.778573 2.422153 28 C 7.450685 6.306146 5.207829 4.267560 2.792430 29 C 6.488065 5.517781 4.956012 3.765229 2.422362 30 C 5.126144 4.131376 3.775044 2.485999 1.400789 31 C 8.831458 7.726741 6.621638 5.705495 4.230377 32 H 6.296903 7.325064 9.051819 9.462798 10.891225 33 H 5.004958 6.456924 8.791562 8.601662 9.775840 34 H 2.958130 3.053631 4.256807 4.663214 6.006539 35 H 4.883039 5.287810 6.704078 6.300474 7.007181 36 H 1.085502 2.132786 4.487669 3.915032 4.949396 37 H 4.931485 3.482848 1.080120 2.213148 2.946137 38 H 6.298802 4.843981 2.718286 2.735411 2.162882 39 H 8.231361 6.870275 5.065251 4.654264 3.406317 40 H 6.948988 6.155070 5.899688 4.635166 3.406709 41 H 4.468442 3.732818 4.043514 2.677250 2.147342 42 H 2.751397 4.143587 6.476911 6.201955 7.348855 43 H 3.087869 4.117744 6.093373 6.142561 7.422087 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790619 2.428168 1.399018 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722542 32 H 11.914584 13.233856 13.614329 12.740381 11.365465 33 H 11.060217 12.182125 12.161540 11.015102 9.765857 34 H 6.922254 8.202257 8.661243 7.960928 6.634374 35 H 8.106021 8.962249 8.855160 7.870443 6.884649 36 H 6.273975 7.337966 7.316698 6.226597 4.934803 37 H 2.908695 4.244482 5.284238 5.315828 4.317797 38 H 1.084470 2.132745 3.385524 3.875023 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874822 3.409111 2.155684 1.084226 2.150272 41 H 3.394491 3.874148 3.393409 2.147220 1.083366 42 H 8.616994 9.731695 9.749168 8.657118 7.387640 43 H 8.526439 9.742161 9.985000 9.069794 7.752495 31 32 33 34 35 31 C 0.000000 32 H 15.026669 0.000000 33 H 13.451765 4.168977 0.000000 34 H 10.057327 5.527619 6.131605 0.000000 35 H 9.979616 7.853146 7.020094 4.186050 0.000000 36 H 8.635836 6.862503 4.858599 3.969156 5.131852 37 H 6.626508 9.746358 9.768472 4.951589 7.502000 38 H 4.586213 11.769988 11.276598 6.804202 8.461225 39 H 2.674239 14.047477 13.163704 8.978363 9.867796 40 H 2.674212 13.214433 11.194888 8.584348 8.049326 41 H 4.599809 10.737258 8.879207 6.247578 6.224631 42 H 11.057765 5.194293 2.568198 4.800132 6.248913 43 H 11.347497 4.809814 3.514376 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.627899 2.240252 0.000000 39 H 8.339411 4.694271 2.459219 0.000000 40 H 6.545291 6.339001 4.959199 4.302041 0.000000 41 H 4.125704 4.793336 4.296658 4.958207 2.482235 42 H 2.485729 7.482173 8.852282 10.703027 8.919273 43 H 3.242409 6.968726 8.564380 10.616423 9.503203 41 42 43 41 H 0.000000 42 H 6.563605 0.000000 43 H 7.115852 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422619562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000561 -0.000404 0.000267 Rot= 1.000000 0.000008 -0.000004 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3132 2952. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2009 747. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000000052 -0.000000917 2 9 -0.000000212 0.000001277 -0.000000166 3 9 0.000000085 0.000001020 0.000000906 4 8 -0.000000212 0.000000456 -0.000001095 5 1 0.000000063 0.000001356 -0.000000406 6 7 0.000000365 0.000002460 0.000000184 7 7 -0.000000111 0.000001844 -0.000000314 8 7 0.000000302 0.000001475 -0.000000966 9 7 0.000000160 -0.000000624 0.000000204 10 7 -0.000000546 -0.000003343 0.000000722 11 6 0.000000550 0.000002115 -0.000000514 12 6 0.000000400 0.000002778 0.000001281 13 6 0.000000411 0.000001085 0.000000340 14 6 0.000000369 0.000001039 -0.000000230 15 6 0.000000066 0.000000737 -0.000000382 16 6 0.000000275 0.000000903 -0.000000099 17 6 0.000000822 0.000001573 0.000000306 18 6 -0.000000206 0.000001072 0.000000657 19 6 0.000000239 0.000001619 0.000001335 20 6 0.000000755 0.000000619 0.000000925 21 6 0.000000123 0.000000291 0.000000582 22 6 -0.000000014 -0.000000336 -0.000000731 23 6 -0.000000465 -0.000001167 -0.000000866 24 6 -0.000000194 -0.000000919 -0.000000690 25 6 -0.000000204 -0.000001586 -0.000000340 26 6 -0.000000707 -0.000002215 -0.000000401 27 6 -0.000000619 -0.000003082 -0.000000490 28 6 -0.000000301 -0.000002123 0.000000219 29 6 -0.000000233 -0.000002015 0.000000515 30 6 -0.000000069 -0.000001434 0.000000546 31 6 -0.000000650 -0.000003833 0.000000173 32 1 0.000000386 0.000002707 -0.000000556 33 1 0.000000499 0.000001702 0.000000790 34 1 0.000000193 0.000001079 -0.000000689 35 1 0.000000287 0.000001058 0.000000968 36 1 -0.000000112 0.000000004 0.000000313 37 1 -0.000000123 -0.000001166 -0.000001712 38 1 -0.000000395 -0.000001586 -0.000000784 39 1 -0.000000501 -0.000002861 -0.000000665 40 1 -0.000000408 -0.000002353 0.000001005 41 1 -0.000000368 -0.000001427 0.000000836 42 1 0.000000239 0.000000799 0.000000407 43 1 -0.000000010 0.000000952 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000174 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 89 DE= -1.10D-09 DEPred=-1.37D-09 R= 8.03D-01 Trust test= 8.03D-01 RLast= 2.01D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00147 0.00230 0.00258 0.00710 Eigenvalues --- 0.01004 0.01172 0.01376 0.01587 0.01626 Eigenvalues --- 0.01763 0.01817 0.01843 0.01998 0.02032 Eigenvalues --- 0.02094 0.02110 0.02116 0.02149 0.02174 Eigenvalues --- 0.02182 0.02190 0.02206 0.02273 0.02358 Eigenvalues --- 0.02463 0.02519 0.02532 0.02599 0.02723 Eigenvalues --- 0.03106 0.03309 0.03962 0.05057 0.05441 Eigenvalues --- 0.05649 0.05927 0.06451 0.06729 0.06883 Eigenvalues --- 0.07453 0.08002 0.09046 0.09962 0.11649 Eigenvalues --- 0.12159 0.13075 0.14133 0.15058 0.15415 Eigenvalues --- 0.15879 0.15963 0.15983 0.16003 0.16040 Eigenvalues --- 0.16276 0.17026 0.17793 0.18994 0.20761 Eigenvalues --- 0.21763 0.21953 0.22585 0.22811 0.23175 Eigenvalues --- 0.23609 0.23824 0.24049 0.24536 0.24750 Eigenvalues --- 0.25343 0.25482 0.27365 0.27714 0.28395 Eigenvalues --- 0.29959 0.30407 0.31311 0.31636 0.32547 Eigenvalues --- 0.32831 0.33228 0.34235 0.34584 0.35004 Eigenvalues --- 0.35027 0.35294 0.35326 0.35428 0.35458 Eigenvalues --- 0.35504 0.35614 0.35686 0.35935 0.36072 Eigenvalues --- 0.36710 0.37411 0.38802 0.39660 0.42449 Eigenvalues --- 0.43124 0.43763 0.45550 0.45707 0.46039 Eigenvalues --- 0.46748 0.46937 0.47989 0.48448 0.49280 Eigenvalues --- 0.50524 0.51758 0.51965 0.52160 0.53638 Eigenvalues --- 0.54285 0.55655 0.56916 0.59520 0.60207 Eigenvalues --- 0.63442 0.68534 1.29741 Eigenvalue 1 is 8.29D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50200 0.49855 0.47852 0.47507 0.06488 D92 D90 D4 D75 D77 1 0.06189 0.05845 -0.05303 -0.05195 -0.05039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.58852595D-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: 0.71069 0.28931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016157 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00001 0.00001 -0.00001 2.95001 R22 2.77735 -0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00001 -0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87031 0.00000 -0.00001 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00001 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00001 -0.00001 0.00000 1.90418 A18 1.96321 0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 -0.00000 0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A24 2.11731 -0.00000 -0.00000 0.00000 0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 0.00000 -0.00000 2.10861 A26 2.03184 0.00000 0.00001 -0.00000 0.00001 2.03184 A27 2.14730 -0.00000 0.00000 -0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.10662 -0.00000 -0.00001 0.00000 -0.00001 2.10662 A31 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 0.00000 2.08541 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 -0.00000 0.00000 2.08177 A37 2.01782 -0.00000 -0.00000 -0.00000 -0.00000 2.01782 A38 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06518 A39 2.18079 0.00000 0.00000 -0.00000 0.00000 2.18079 A40 2.15296 -0.00000 -0.00000 0.00000 0.00000 2.15296 A41 2.06056 -0.00000 -0.00000 0.00000 0.00000 2.06056 A42 2.12883 0.00000 0.00000 -0.00000 0.00000 2.12883 A43 2.08532 0.00000 -0.00000 -0.00000 -0.00000 2.08531 A44 2.18386 -0.00000 0.00000 -0.00000 -0.00000 2.18386 A45 2.03210 0.00000 0.00000 -0.00000 0.00000 2.03210 A46 2.12828 0.00000 -0.00000 0.00001 0.00001 2.12829 A47 1.93502 -0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 0.00000 -0.00000 0.00000 -0.00000 1.94958 A49 1.99285 0.00000 0.00000 -0.00000 0.00000 1.99285 A50 2.19238 -0.00000 0.00000 -0.00000 0.00000 2.19238 A51 2.09789 0.00000 -0.00000 0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.09989 -0.00000 0.00001 -0.00000 0.00000 2.09990 A54 2.25114 0.00000 -0.00001 0.00000 -0.00000 2.25114 A55 1.99648 -0.00000 0.00000 0.00000 0.00000 1.99648 A56 2.07836 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20833 0.00000 -0.00000 -0.00000 -0.00000 2.20832 A58 2.11660 0.00000 -0.00000 -0.00000 -0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 -0.00000 0.00000 -0.00000 2.10130 A63 2.07525 -0.00000 0.00000 -0.00000 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 0.00000 2.10225 A66 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 0.00000 2.10251 A73 2.10620 0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14168 0.00000 -0.00000 0.00001 0.00001 3.14169 A77 3.14164 0.00000 0.00000 -0.00000 0.00000 3.14164 D1 0.00857 0.00000 -0.00000 0.00000 0.00000 0.00858 D2 3.13761 -0.00000 0.00000 -0.00001 -0.00000 3.13761 D3 -0.00894 -0.00000 -0.00001 0.00000 -0.00001 -0.00895 D4 3.13222 0.00000 -0.00003 0.00000 -0.00003 3.13219 D5 -0.89827 -0.00000 -0.00004 0.00003 -0.00002 -0.89829 D6 1.64394 -0.00000 -0.00004 0.00003 -0.00002 1.64393 D7 2.86347 0.00000 -0.00004 0.00002 -0.00002 2.86346 D8 -0.00672 0.00000 -0.00000 0.00000 0.00000 -0.00672 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D11 -3.13144 -0.00000 -0.00001 0.00001 -0.00001 -3.13144 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00131 D13 3.13371 0.00000 -0.00001 0.00001 0.00000 3.13371 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D15 -3.13623 -0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 -0.00001 0.00000 -0.00000 -0.00281 D17 3.13436 0.00000 0.00001 -0.00001 0.00000 3.13436 D18 -3.13696 -0.00000 0.00001 -0.00000 0.00000 -3.13696 D19 0.00020 0.00000 0.00002 -0.00002 0.00001 0.00021 D20 -0.82725 0.00000 0.00006 -0.00003 0.00003 -0.82722 D21 -2.98059 0.00000 0.00007 -0.00004 0.00003 -2.98056 D22 1.22563 0.00000 0.00007 -0.00003 0.00003 1.22567 D23 2.30624 0.00000 0.00005 -0.00002 0.00003 2.30627 D24 0.15289 0.00000 0.00006 -0.00003 0.00003 0.15293 D25 -1.92406 -0.00000 0.00006 -0.00003 0.00003 -1.92403 D26 -0.00563 -0.00000 0.00001 -0.00000 0.00000 -0.00563 D27 -3.13541 -0.00000 0.00000 0.00000 0.00001 -3.13540 D28 -0.00156 0.00000 -0.00001 0.00000 -0.00001 -0.00156 D29 -3.13792 0.00000 0.00000 -0.00000 0.00000 -3.13791 D30 1.20809 0.00000 0.00002 -0.00001 0.00000 1.20809 D31 -1.29144 0.00000 0.00002 -0.00001 0.00000 -1.29144 D32 -2.59554 0.00000 0.00001 -0.00001 0.00000 -2.59554 D33 -2.96605 -0.00000 0.00001 -0.00001 0.00000 -2.96605 D34 0.81760 0.00000 0.00001 -0.00001 0.00000 0.81760 D35 -0.48650 -0.00000 0.00001 -0.00001 -0.00000 -0.48650 D36 -0.86381 0.00000 0.00001 -0.00001 0.00000 -0.86381 D37 2.91985 0.00000 0.00001 -0.00001 0.00000 2.91985 D38 1.61575 -0.00000 0.00000 -0.00000 -0.00000 1.61574 D39 -0.03982 -0.00000 0.00000 -0.00000 -0.00000 -0.03983 D40 -2.56005 -0.00000 -0.00001 0.00001 -0.00001 -2.56006 D41 2.45084 0.00000 0.00000 -0.00000 0.00000 2.45084 D42 -0.06939 0.00000 -0.00001 0.00001 -0.00001 -0.06940 D43 0.07407 0.00000 -0.00001 0.00002 0.00001 0.07407 D44 2.66963 0.00000 -0.00000 0.00001 0.00000 2.66964 D45 -2.39757 -0.00000 -0.00001 0.00002 0.00001 -2.39756 D46 0.19799 0.00000 0.00000 0.00000 0.00001 0.19800 D47 -2.86955 -0.00000 -0.00002 0.00001 -0.00002 -2.86957 D48 0.28715 -0.00000 -0.00003 0.00001 -0.00002 0.28713 D49 -0.28054 -0.00000 -0.00001 0.00000 -0.00001 -0.28055 D50 2.87616 -0.00000 -0.00001 0.00000 -0.00001 2.87615 D51 2.30014 0.00000 -0.00003 0.00001 -0.00002 2.30012 D52 -0.82634 -0.00000 -0.00003 0.00001 -0.00002 -0.82636 D53 0.06115 0.00000 0.00004 -0.00001 0.00003 0.06118 D54 3.06600 0.00000 0.00004 -0.00001 0.00002 3.06602 D55 -2.48520 0.00000 0.00002 -0.00000 0.00002 -2.48518 D56 0.51965 0.00000 0.00002 -0.00001 0.00002 0.51966 D57 1.22829 0.00000 0.00004 -0.00001 0.00003 1.22832 D58 -2.05005 -0.00000 0.00004 -0.00001 0.00002 -2.05003 D59 -0.20681 0.00000 0.00001 0.00000 0.00001 -0.20680 D60 -2.55869 -0.00000 0.00001 -0.00001 0.00001 -2.55868 D61 2.32188 0.00000 -0.00001 0.00001 0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21012 -0.00000 0.00001 -0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00001 -0.00000 0.00001 2.91627 D67 -2.83403 -0.00000 -0.00000 0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 0.00001 0.00000 0.50738 D69 0.50585 -0.00000 -0.00001 0.00001 -0.00000 0.50585 D70 -2.43593 -0.00000 -0.00001 0.00001 0.00000 -2.43593 D71 -0.27011 0.00000 0.00002 -0.00001 0.00001 -0.27011 D72 2.65666 0.00000 0.00002 -0.00001 0.00000 2.65667 D73 2.74736 -0.00000 -0.00003 0.00001 -0.00002 2.74734 D74 -0.25194 -0.00000 -0.00003 0.00001 -0.00001 -0.25196 D75 -0.11175 0.00000 -0.00001 -0.00003 -0.00003 -0.11178 D76 3.01659 0.00000 -0.00000 -0.00003 -0.00004 3.01655 D77 1.20789 -0.00000 -0.00002 -0.00002 -0.00004 1.20785 D78 -1.94696 -0.00000 -0.00001 -0.00003 -0.00004 -1.94700 D79 -2.72917 0.00000 -0.00002 -0.00001 -0.00003 -2.72920 D80 0.39917 0.00000 -0.00002 -0.00002 -0.00004 0.39913 D81 0.00797 -0.00000 0.00001 -0.00000 0.00001 0.00798 D82 -3.13931 0.00000 -0.00001 0.00000 -0.00000 -3.13932 D83 -3.13314 -0.00000 0.00004 -0.00000 0.00003 -3.13311 D84 0.00276 -0.00000 0.00002 0.00000 0.00002 0.00278 D85 -3.06525 0.00000 0.00026 0.00003 0.00028 -3.06497 D86 0.07768 0.00000 0.00026 0.00003 0.00028 0.07796 D87 0.08227 0.00000 0.00028 0.00002 0.00030 0.08257 D88 -3.05798 0.00000 0.00027 0.00002 0.00030 -3.05769 D89 -3.13572 -0.00000 0.00001 0.00000 0.00001 -3.13571 D90 0.01114 0.00000 0.00003 0.00000 0.00003 0.01118 D91 0.00454 -0.00000 0.00001 -0.00000 0.00001 0.00456 D92 -3.13178 0.00000 0.00003 0.00000 0.00004 -3.13175 D93 3.13676 0.00000 -0.00001 -0.00000 -0.00001 3.13675 D94 -0.00377 0.00000 -0.00001 0.00000 -0.00001 -0.00377 D95 -0.00352 -0.00000 -0.00001 -0.00000 -0.00001 -0.00353 D96 3.13914 0.00000 -0.00001 0.00000 -0.00001 3.13913 D97 -0.00232 0.00000 -0.00001 0.00000 -0.00001 -0.00232 D98 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13409 -0.00000 -0.00003 0.00000 -0.00003 3.13406 D100 -0.00498 0.00000 -0.00002 -0.00000 -0.00002 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00001 -0.00000 0.00000 -3.14109 D103 3.13811 -0.00000 -0.00001 -0.00000 -0.00001 3.13809 D104 -0.00200 -0.00000 -0.00000 -0.00000 -0.00001 -0.00201 D105 0.00198 -0.00000 0.00001 -0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000919 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-5.277791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649414 5.299942 7.298003 2 9 0 -1.111994 7.918954 3.843916 3 9 0 3.887988 9.620490 3.884583 4 8 0 3.115867 5.624280 4.903879 5 1 0 3.257169 5.387584 3.965595 6 7 0 5.254061 7.458870 0.949410 7 7 0 4.347831 6.054554 2.457126 8 7 0 4.950358 7.089378 3.081317 9 7 0 2.054749 7.542582 8.479397 10 7 0 -0.391105 9.414561 15.446011 11 6 0 4.553216 6.322048 1.180075 12 6 0 5.482188 7.915842 2.169060 13 6 0 4.939616 7.173882 4.533774 14 6 0 3.540231 6.926829 5.063323 15 6 0 2.419409 8.004960 4.927824 16 6 0 1.063701 7.508197 4.596298 17 6 0 0.116905 8.358434 4.155738 18 6 0 0.344822 9.789818 4.256578 19 6 0 1.632290 10.179291 4.202688 20 6 0 2.658038 9.343997 4.365628 21 6 0 3.076231 7.577526 6.296750 22 6 0 2.297401 6.917382 7.365225 23 6 0 1.011325 5.521747 8.873288 24 6 0 1.324780 6.764746 9.351571 25 6 0 0.953791 7.318429 10.667676 26 6 0 0.291662 6.537817 11.624887 27 6 0 -0.057423 7.072032 12.854811 28 6 0 0.257863 8.405335 13.143959 29 6 0 0.922145 9.194920 12.199217 30 6 0 1.265572 8.649961 10.971030 31 6 0 -0.101655 8.964308 14.419101 32 1 0 4.184419 5.675253 0.397251 33 1 0 6.010505 8.819334 2.436993 34 1 0 0.834948 6.457404 4.724306 35 1 0 -0.487082 10.425583 4.554539 36 1 0 3.703374 8.371777 6.689398 37 1 0 0.448448 4.732491 9.349631 38 1 0 0.048436 5.501973 11.415257 39 1 0 -0.569370 6.464453 13.592347 40 1 0 1.163960 10.226352 12.429912 41 1 0 1.779487 9.252073 10.231413 42 1 0 5.326222 8.148740 4.819782 43 1 0 5.585208 6.391869 4.942434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943886 5.281732 0.000000 4 O 2.826218 4.925835 4.195811 0.000000 5 H 3.701013 5.050963 4.280419 0.977940 0.000000 6 N 7.613086 7.008316 3.892814 4.855452 4.168354 7 N 5.593298 5.933705 3.868461 2.772989 1.977339 8 N 5.646127 6.166187 2.860139 2.972137 2.558308 9 N 2.566987 5.626508 5.365704 4.194065 5.144340 10 N 9.353279 11.720287 12.329625 11.738894 12.701432 11 C 6.848782 6.460709 4.317014 4.052107 3.211244 12 C 6.916585 6.803557 2.896605 4.281351 3.817112 13 C 4.688074 6.136206 2.741034 2.421633 2.518793 14 C 3.348991 4.910648 2.960773 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480577 2.911767 16 C 3.538171 2.338471 3.597904 2.802701 3.115459 17 C 4.645082 1.341853 3.985897 4.126631 4.327050 18 C 5.577742 2.406809 3.566662 5.044739 5.286407 19 C 5.778349 3.573365 2.345554 4.841569 5.065265 20 C 5.096128 4.063997 1.349307 3.786240 4.021466 21 C 2.868048 4.865613 3.263618 2.399340 3.203571 22 C 1.743707 5.002672 4.685257 2.898314 3.849535 23 C 1.714024 5.962354 7.068384 4.493976 5.398821 24 C 2.543261 6.132237 6.679316 4.928551 5.885528 25 C 3.989095 7.154845 7.740759 6.384831 7.345175 26 C 4.700824 8.026288 9.074621 7.347287 8.293492 27 C 6.077147 9.111840 10.125507 8.682343 9.635458 28 C 6.764250 9.412963 10.019503 9.154309 10.116571 29 C 6.302513 8.693495 8.838013 8.413313 9.366999 30 C 4.986090 7.548705 7.618184 7.027707 7.980331 31 C 8.197795 10.674647 11.283789 10.585257 11.547745 32 H 7.361215 6.705646 5.273922 4.631857 3.698057 33 H 7.418534 7.315743 2.691180 4.967174 4.657723 34 H 2.937173 2.588783 4.475634 2.434940 2.754507 35 H 6.193820 2.679308 4.498694 6.012968 6.304578 36 H 3.745039 5.611558 3.075769 3.328960 4.064924 37 H 2.444074 6.549917 8.098748 5.260715 6.107856 38 H 4.422186 8.032036 9.402946 7.198760 8.112122 39 H 6.774795 9.871267 11.138639 9.475037 10.415200 40 H 7.130334 9.177329 8.989441 9.034942 9.971953 41 H 4.923530 7.137085 6.698041 6.582508 7.508548 42 H 5.270307 6.515806 2.260346 3.356432 3.554518 43 H 4.715028 6.956382 3.797842 2.586180 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613637 6.142411 0.000000 10 N 15.679415 14.228783 13.668334 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411907 12 C 1.322275 2.198669 1.340933 7.190759 14.595176 13 C 3.609399 2.432195 1.454953 4.901667 12.349661 14 C 4.488270 2.864497 2.437874 3.775628 11.377364 15 C 4.915409 3.691510 3.263983 3.600061 10.978078 16 C 5.555299 4.180268 4.192455 4.007719 11.111568 17 C 6.122101 5.108217 5.111472 4.807793 11.350935 18 C 6.361706 5.763185 5.466679 5.079972 11.219885 19 C 5.576893 5.237806 4.670612 5.041918 11.449508 20 C 4.686532 4.161516 3.462296 4.531241 11.492482 21 C 5.775039 4.321935 3.753619 2.410102 9.955204 22 C 7.085036 5.388707 5.041789 1.300436 8.874856 23 C 9.194623 7.251433 7.177769 2.308172 7.766691 24 C 9.301471 7.561519 7.250261 1.377886 6.863525 25 C 10.628111 8.973852 8.577754 2.459862 5.388413 26 C 11.808452 10.036627 9.746807 3.743279 4.831440 27 C 13.042242 11.338138 10.981774 4.881284 3.509003 28 C 13.212298 11.681712 11.180698 5.072601 2.595985 29 C 12.179389 10.793774 10.188027 4.224935 3.509208 30 C 10.851711 9.419290 8.846505 2.838543 4.832664 31 C 14.573352 13.090203 12.553228 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167344 33 H 2.153131 3.226282 2.128805 7.334081 14.511011 34 H 5.897570 4.200326 4.476092 4.094659 11.189412 35 H 7.399936 6.847000 6.547243 5.493369 10.938717 36 H 6.015438 4.867953 4.027128 2.570919 9.722676 37 H 10.054391 8.028677 8.069317 3.351734 7.732559 38 H 11.851664 9.951796 9.798125 4.099836 5.634582 39 H 13.955109 12.179491 11.888636 5.847275 3.488694 40 H 12.497592 11.269312 10.562843 4.858260 3.489138 41 H 10.071933 8.789770 8.115143 2.463268 5.650655 42 H 3.932037 3.305300 2.070214 4.945982 12.132883 43 H 4.146371 2.796719 2.086459 5.128196 12.457050 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622997 1.516489 0.000000 15 C 4.629358 4.123026 2.682800 1.561080 0.000000 16 C 5.025360 5.057736 3.890809 2.586368 1.481427 17 C 5.716843 5.738383 4.980424 3.819995 2.454095 18 C 6.261060 5.853379 5.294535 4.365568 2.817836 19 C 5.704939 4.907195 4.481129 3.867744 2.423447 20 C 4.782429 3.852319 3.153296 2.666036 1.471744 21 C 5.471570 4.789668 2.596771 1.469709 1.577363 22 C 6.610538 6.175753 3.881264 2.616002 2.671822 23 C 8.507115 8.406366 6.082138 4.783874 4.869880 24 C 8.797280 8.378397 6.037019 4.829447 4.722910 25 C 10.196235 9.648304 7.316587 6.184803 5.963662 26 C 11.282796 10.874428 8.502466 7.332029 7.178472 27 C 12.574575 12.065844 9.706721 8.583209 8.357163 28 C 12.881174 12.164768 9.877781 8.846275 8.505142 29 C 11.952387 11.092073 8.887276 7.932187 7.518707 30 C 10.587285 9.787414 7.557492 6.560813 6.186090 31 C 14.280097 13.503410 11.240094 10.244278 9.867139 32 H 1.080355 3.137476 4.463971 4.873772 5.391557 33 H 3.152772 1.080372 2.872421 4.072031 4.445606 34 H 5.138619 5.500288 4.171084 2.766559 2.224155 35 H 7.323292 6.900833 6.326377 5.359048 3.800848 36 H 5.939382 4.879089 2.758616 2.181424 2.210489 37 H 9.279949 9.329141 7.023066 5.722471 5.843467 38 H 11.212695 10.992934 8.606610 7.387145 7.346648 39 H 13.428539 13.008435 10.625910 9.478758 9.294079 40 H 12.381013 11.369725 9.269420 8.414282 7.924144 41 H 9.909861 8.972015 6.838741 5.934318 5.485695 42 H 4.145095 2.665501 1.087020 2.177646 2.912371 43 H 3.901953 3.166183 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759161 2.369412 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635644 3.735152 4.064127 3.638577 2.650384 22 C 3.088370 4.139082 4.661238 4.591739 3.875062 23 C 4.716075 5.576922 6.322552 6.625165 6.135165 24 C 4.820114 5.567359 6.005858 6.185845 5.769726 25 C 6.075337 6.647355 6.897883 7.102180 6.835437 26 C 7.137138 7.689823 8.054211 8.375360 8.134570 27 C 8.345669 8.795402 9.026504 9.347161 9.197923 28 C 8.632307 8.989448 8.994993 9.218584 9.148826 29 C 7.789059 8.126849 7.985783 8.088125 8.025002 30 C 6.479320 6.917560 6.872476 6.948654 6.786162 31 C 9.998288 10.283553 10.205767 10.433496 10.432276 32 H 5.543515 6.153890 6.823969 6.425036 5.615829 33 H 5.554507 6.156381 6.029320 4.912834 3.903068 34 H 1.082996 2.110159 3.400585 3.841912 3.432889 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477745 4.391169 4.382845 3.706781 2.727242 37 H 5.538705 6.343020 7.178195 7.586839 7.140627 38 H 7.180104 7.801582 8.349859 8.741113 8.442064 39 H 9.202457 9.649235 9.952406 10.335038 10.190205 40 H 8.292401 8.546777 8.225870 8.240677 8.248848 41 H 5.942051 6.362122 6.168151 6.101387 5.931925 42 H 4.316170 5.255654 5.274910 4.260173 2.958733 43 H 4.670121 5.864180 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101136 4.723534 3.020200 2.507348 1.401436 27 C 7.285841 5.975338 4.404331 3.778571 2.422153 28 C 7.450686 6.306146 5.207822 4.267558 2.792428 29 C 6.488078 5.517788 4.956002 3.765229 2.422362 30 C 5.126158 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726741 6.621630 5.705492 4.230374 32 H 6.296889 7.325052 9.051811 9.462789 10.891217 33 H 5.004975 6.456937 8.791574 8.601670 9.775849 34 H 2.958142 3.053654 4.256831 4.663258 6.006592 35 H 4.883024 5.287795 6.704060 6.300483 7.007209 36 H 1.085502 2.132784 4.487669 3.915025 4.949389 37 H 4.931486 3.482849 1.080120 2.213148 2.946131 38 H 6.298776 4.843964 2.718300 2.735407 2.162881 39 H 8.231347 6.870267 5.065255 4.654263 3.406316 40 H 6.949009 6.155081 5.899676 4.635166 3.406708 41 H 4.468470 3.732834 4.043502 2.677251 2.147342 42 H 2.751396 4.143583 6.476908 6.201942 7.348838 43 H 3.087867 4.117737 6.093368 6.142538 7.422057 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914587 13.233859 13.614321 12.740364 11.365446 33 H 11.060193 12.182107 12.161554 11.015148 9.765904 34 H 6.922402 8.202390 8.661294 7.960898 6.634329 35 H 8.106232 8.962445 8.855195 7.870296 6.884475 36 H 6.273933 7.337932 7.316695 6.226629 4.934840 37 H 2.908706 4.244484 5.284224 5.315806 4.317777 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616920 9.731629 9.749154 8.657161 7.387689 43 H 8.526318 9.742054 9.984971 9.069848 7.752562 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451781 4.168978 0.000000 34 H 10.057377 5.527578 6.131631 0.000000 35 H 9.979652 7.853127 7.020162 4.186052 0.000000 36 H 8.635835 6.862489 4.858612 3.969166 5.131828 37 H 6.626493 9.746352 9.768486 4.951600 7.501961 38 H 4.586214 11.769997 11.276541 6.804431 8.461570 39 H 2.674239 14.047487 13.163667 8.978547 9.868095 40 H 2.674212 13.214409 11.194960 8.584264 8.049046 41 H 4.599808 10.737229 8.879288 6.247444 6.224256 42 H 11.057753 5.194289 2.568195 4.800133 6.248909 43 H 11.347469 4.809827 3.514356 4.755717 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627827 2.240295 0.000000 39 H 8.339360 4.694282 2.459221 0.000000 40 H 6.545348 6.338974 4.959201 4.302043 0.000000 41 H 4.125789 4.793310 4.296658 4.958208 2.482235 42 H 2.485727 7.482176 8.852157 10.702930 8.919359 43 H 3.242409 6.968732 8.564181 10.616265 9.503316 41 42 43 41 H 0.000000 42 H 6.563720 0.000000 43 H 7.116009 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424060423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000229 0.000160 -0.000107 Rot= 1.000000 -0.000003 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1218 347. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1218 347. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000120 -0.000001022 2 9 0.000000307 0.000001460 -0.000000122 3 9 0.000000400 0.000001381 0.000001001 4 8 0.000000066 0.000000911 -0.000000414 5 1 0.000000204 0.000001221 -0.000001103 6 7 0.000000379 0.000002440 0.000000331 7 7 0.000000497 0.000001837 -0.000000657 8 7 0.000000247 0.000001740 0.000000173 9 7 -0.000000254 -0.000000740 -0.000000146 10 7 -0.000000684 -0.000003805 0.000000632 11 6 0.000000290 0.000002457 -0.000000560 12 6 0.000000520 0.000001869 0.000000245 13 6 0.000000174 0.000000939 0.000000099 14 6 0.000000050 0.000000696 -0.000000147 15 6 0.000000180 0.000000842 0.000000129 16 6 0.000000220 0.000000971 -0.000000092 17 6 0.000000090 0.000001325 0.000000214 18 6 0.000000348 0.000001098 0.000000884 19 6 0.000000269 0.000001146 0.000001079 20 6 0.000000054 0.000001163 0.000000770 21 6 0.000000045 0.000000168 0.000000075 22 6 -0.000000001 -0.000000120 -0.000000231 23 6 -0.000000175 -0.000000815 -0.000001031 24 6 -0.000000178 -0.000001086 -0.000000380 25 6 -0.000000272 -0.000001659 -0.000000258 26 6 -0.000000369 -0.000001920 -0.000000450 27 6 -0.000000430 -0.000002508 -0.000000576 28 6 -0.000000543 -0.000002733 0.000000367 29 6 -0.000000441 -0.000002398 0.000000651 30 6 -0.000000330 -0.000001606 0.000000452 31 6 -0.000000336 -0.000002911 0.000000198 32 1 0.000000474 0.000002775 -0.000000698 33 1 0.000000322 0.000001853 0.000000828 34 1 0.000000135 0.000000967 -0.000000542 35 1 0.000000217 0.000001116 0.000000981 36 1 0.000000077 0.000000064 0.000000461 37 1 -0.000000227 -0.000001051 -0.000001432 38 1 -0.000000431 -0.000001899 -0.000000996 39 1 -0.000000536 -0.000002844 -0.000000703 40 1 -0.000000347 -0.000002361 0.000001075 41 1 -0.000000202 -0.000001454 0.000000711 42 1 0.000000190 0.000000821 0.000000487 43 1 0.000000145 0.000000768 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003805 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000068 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 90 DE= -1.22D-10 DEPred=-5.28D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 6.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00161 0.00249 0.00278 0.00769 Eigenvalues --- 0.00988 0.01145 0.01348 0.01565 0.01597 Eigenvalues --- 0.01756 0.01822 0.01845 0.01999 0.02031 Eigenvalues --- 0.02094 0.02110 0.02115 0.02149 0.02173 Eigenvalues --- 0.02184 0.02189 0.02206 0.02275 0.02338 Eigenvalues --- 0.02464 0.02518 0.02534 0.02606 0.02714 Eigenvalues --- 0.03135 0.03456 0.04002 0.05047 0.05584 Eigenvalues --- 0.05762 0.05894 0.06606 0.06736 0.07311 Eigenvalues --- 0.07785 0.07905 0.09064 0.09857 0.11687 Eigenvalues --- 0.12225 0.13081 0.14186 0.15072 0.15365 Eigenvalues --- 0.15804 0.15954 0.15987 0.16001 0.16015 Eigenvalues --- 0.16285 0.17019 0.17744 0.19051 0.20764 Eigenvalues --- 0.21811 0.21989 0.22613 0.22774 0.23209 Eigenvalues --- 0.23611 0.23779 0.24073 0.24492 0.24755 Eigenvalues --- 0.25282 0.25728 0.27228 0.27780 0.28229 Eigenvalues --- 0.29668 0.30177 0.31182 0.31672 0.32509 Eigenvalues --- 0.32887 0.33131 0.34207 0.34631 0.35001 Eigenvalues --- 0.35035 0.35266 0.35326 0.35421 0.35453 Eigenvalues --- 0.35496 0.35547 0.35693 0.35935 0.36074 Eigenvalues --- 0.36659 0.37471 0.38862 0.39567 0.42429 Eigenvalues --- 0.42800 0.43285 0.45368 0.45850 0.46137 Eigenvalues --- 0.46632 0.47270 0.48074 0.48662 0.49207 Eigenvalues --- 0.50514 0.51692 0.51889 0.52127 0.53389 Eigenvalues --- 0.54173 0.55468 0.56913 0.59437 0.60334 Eigenvalues --- 0.63446 0.68473 1.29698 Eigenvalue 1 is 9.20D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50241 0.49929 0.47857 0.47544 0.06540 D92 D90 D4 D75 D77 1 0.06184 0.05873 -0.05365 -0.05068 -0.04988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.30970149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.91869 0.08131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 0.00000 -0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A26 2.03184 -0.00000 -0.00000 0.00000 -0.00000 2.03184 A27 2.14731 0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 -0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 -0.00000 -0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A31 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 -0.00000 -0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 -0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 0.00000 -0.00000 -0.00000 -0.00000 2.15296 A41 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 -0.00000 0.00000 0.00000 0.00000 2.08531 A44 2.18386 -0.00000 0.00000 -0.00000 -0.00000 2.18386 A45 2.03210 0.00000 -0.00000 0.00000 0.00000 2.03210 A46 2.12829 -0.00000 -0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 0.00000 1.93502 A48 1.94958 0.00000 0.00000 0.00000 0.00000 1.94959 A49 1.99285 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A54 2.25114 0.00000 0.00000 0.00000 0.00000 2.25114 A55 1.99648 -0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A57 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 -0.00000 -0.00001 3.14169 A77 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14164 D1 0.00858 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D2 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D3 -0.00895 0.00000 0.00000 0.00000 0.00000 -0.00895 D4 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D5 -0.89829 -0.00000 0.00000 0.00000 0.00000 -0.89828 D6 1.64393 0.00000 0.00000 -0.00000 0.00000 1.64393 D7 2.86346 -0.00000 0.00000 0.00000 0.00000 2.86346 D8 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D9 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D10 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D11 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D12 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D13 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D17 3.13436 -0.00000 -0.00000 0.00000 -0.00000 3.13436 D18 -3.13696 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.86381 D37 2.91985 -0.00000 -0.00000 0.00000 0.00000 2.91985 D38 1.61574 -0.00000 0.00000 0.00000 0.00000 1.61574 D39 -0.03983 -0.00000 0.00000 0.00000 0.00000 -0.03982 D40 -2.56006 -0.00000 0.00000 -0.00000 -0.00000 -2.56006 D41 2.45084 0.00000 -0.00000 0.00000 0.00000 2.45084 D42 -0.06940 -0.00000 0.00000 -0.00000 -0.00000 -0.06940 D43 0.07407 -0.00000 -0.00000 -0.00000 -0.00000 0.07407 D44 2.66964 -0.00000 -0.00000 -0.00000 -0.00000 2.66964 D45 -2.39756 -0.00000 -0.00000 -0.00000 -0.00000 -2.39757 D46 0.19800 -0.00000 -0.00000 -0.00000 -0.00000 0.19800 D47 -2.86957 -0.00000 0.00000 -0.00000 0.00000 -2.86957 D48 0.28713 -0.00000 0.00000 0.00000 0.00000 0.28713 D49 -0.28055 0.00000 0.00000 0.00000 0.00000 -0.28055 D50 2.87615 0.00000 0.00000 0.00000 0.00000 2.87615 D51 2.30012 0.00000 0.00000 -0.00000 0.00000 2.30012 D52 -0.82636 0.00000 0.00000 0.00000 0.00000 -0.82636 D53 0.06118 -0.00000 -0.00000 -0.00000 -0.00000 0.06117 D54 3.06602 0.00000 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2.65667 0.00000 -0.00000 0.00000 0.00000 2.65667 D73 2.74734 0.00000 0.00000 0.00000 0.00000 2.74735 D74 -0.25196 0.00000 0.00000 0.00000 0.00000 -0.25196 D75 -0.11178 0.00000 0.00000 0.00001 0.00001 -0.11177 D76 3.01655 0.00000 0.00000 0.00001 0.00001 3.01656 D77 1.20785 0.00000 0.00000 0.00001 0.00001 1.20786 D78 -1.94700 0.00000 0.00000 0.00001 0.00001 -1.94699 D79 -2.72920 0.00000 0.00000 0.00001 0.00001 -2.72919 D80 0.39913 0.00000 0.00000 0.00001 0.00001 0.39914 D81 0.00798 -0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13311 0.00000 -0.00000 0.00000 -0.00000 -3.13311 D84 0.00278 -0.00000 -0.00000 -0.00000 -0.00000 0.00278 D85 -3.06497 -0.00000 -0.00002 0.00000 -0.00002 -3.06499 D86 0.07796 0.00000 -0.00002 0.00000 -0.00002 0.07794 D87 0.08257 0.00000 -0.00002 0.00000 -0.00002 0.08255 D88 -3.05769 0.00000 -0.00002 0.00000 -0.00002 -3.05771 D89 -3.13571 0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D90 0.01118 0.00000 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0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.064070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649436 5.299933 7.298009 2 9 0 -1.111995 7.918952 3.843937 3 9 0 3.887988 9.620493 3.884590 4 8 0 3.115871 5.624279 4.903878 5 1 0 3.257171 5.387583 3.965594 6 7 0 5.254046 7.458877 0.949402 7 7 0 4.347832 6.054553 2.457121 8 7 0 4.950355 7.089380 3.081310 9 7 0 2.054751 7.542580 8.479396 10 7 0 -0.391123 9.414567 15.446000 11 6 0 4.553209 6.322051 1.180068 12 6 0 5.482177 7.915849 2.169052 13 6 0 4.939619 7.173881 4.533768 14 6 0 3.540236 6.926827 5.063323 15 6 0 2.419412 8.004959 4.927829 16 6 0 1.063704 7.508195 4.596310 17 6 0 0.116905 8.358433 4.155754 18 6 0 0.344822 9.789816 4.256592 19 6 0 1.632290 10.179291 4.202699 20 6 0 2.658038 9.343997 4.365635 21 6 0 3.076240 7.577522 6.296752 22 6 0 2.297411 6.917377 7.365227 23 6 0 1.011342 5.521739 8.873292 24 6 0 1.324786 6.764742 9.351571 25 6 0 0.953791 7.318428 10.667674 26 6 0 0.291645 6.537823 11.624879 27 6 0 -0.057445 7.072042 12.854800 28 6 0 0.257855 8.405341 13.143951 29 6 0 0.922153 9.194919 12.199215 30 6 0 1.265583 8.649957 10.971031 31 6 0 -0.101667 8.964317 14.419091 32 1 0 4.184413 5.675254 0.397245 33 1 0 6.010488 8.819343 2.436984 34 1 0 0.834951 6.457402 4.724320 35 1 0 -0.487081 10.425581 4.554554 36 1 0 3.703385 8.371772 6.689399 37 1 0 0.448472 4.732478 9.349637 38 1 0 0.048407 5.501983 11.415247 39 1 0 -0.569404 6.464468 13.592331 40 1 0 1.163978 10.226348 12.429913 41 1 0 1.779512 9.252063 10.231419 42 1 0 5.326225 8.148739 4.819776 43 1 0 5.585213 6.391868 4.942424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139589 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826216 4.925835 4.195813 0.000000 5 H 3.701012 5.050965 4.280423 0.977941 0.000000 6 N 7.613085 7.008315 3.892817 4.855453 4.168354 7 N 5.593299 5.933714 3.868470 2.772992 1.977342 8 N 5.646126 6.166188 2.860143 2.972138 2.558308 9 N 2.566987 5.626492 5.365699 4.194065 5.144340 10 N 9.353280 11.720255 12.329615 11.738894 12.701433 11 C 6.848783 6.460714 4.317022 4.052108 3.211245 12 C 6.916583 6.803554 2.896605 4.281351 3.817111 13 C 4.688072 6.136206 2.741035 2.421633 2.518792 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678013 3.695004 2.419714 2.480578 2.911768 16 C 3.538175 2.338472 3.597906 2.802701 3.115462 17 C 4.645088 1.341853 3.985899 4.126631 4.327052 18 C 5.577749 2.406809 3.566662 5.044739 5.286408 19 C 5.778355 3.573365 2.345554 4.841571 5.065267 20 C 5.096131 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263616 2.399340 3.203571 22 C 1.743707 5.002668 4.685255 2.898313 3.849535 23 C 1.714024 5.962349 7.068382 4.493975 5.398819 24 C 2.543262 6.132221 6.679312 4.928551 5.885528 25 C 3.989095 7.154822 7.740752 6.384832 7.345175 26 C 4.700826 8.026255 9.074613 7.347290 8.293494 27 C 6.077149 9.111804 10.125498 8.682345 9.635459 28 C 6.764251 9.412934 10.019492 9.154309 10.116571 29 C 6.302513 8.693475 8.838002 8.413312 9.366997 30 C 4.986090 7.548689 7.618175 7.027705 7.980330 31 C 8.197797 10.674616 11.283777 10.585258 11.547745 32 H 7.361217 6.705655 5.273932 4.631859 3.698059 33 H 7.418530 7.315735 2.691173 4.967173 4.657722 34 H 2.937175 2.588784 4.475637 2.434940 2.754511 35 H 6.193830 2.679306 4.498694 6.012969 6.304580 36 H 3.745038 5.611557 3.075766 3.328960 4.064924 37 H 2.444073 6.549916 8.098746 5.260713 6.107853 38 H 4.422190 8.031999 9.402941 7.198765 8.112126 39 H 6.774798 9.871227 11.138630 9.475041 10.415202 40 H 7.130334 9.177314 8.989429 9.034939 9.971951 41 H 4.923530 7.137080 6.698033 6.582505 7.508545 42 H 5.270305 6.515807 2.260345 3.356432 3.554518 43 H 4.715024 6.956382 3.797843 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613641 6.142413 0.000000 10 N 15.679414 14.228787 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198669 1.340933 7.190759 14.595176 13 C 3.609399 2.432195 1.454953 4.901671 12.349668 14 C 4.488270 2.864501 2.437875 3.775629 11.377365 15 C 4.915408 3.691516 3.263983 3.600055 10.978070 16 C 5.555298 4.180276 4.192456 4.007706 11.111550 17 C 6.122100 5.108225 5.111473 4.807779 11.350911 18 C 6.361703 5.763192 5.466679 5.079960 11.219861 19 C 5.576891 5.237813 4.670613 5.041910 11.449490 20 C 4.686531 4.161523 3.462297 4.531235 11.492470 21 C 5.775038 4.321939 3.753619 2.410103 9.955204 22 C 7.085035 5.388711 5.041789 1.300436 8.874856 23 C 9.194622 7.251435 7.177770 2.308172 7.766693 24 C 9.301470 7.561523 7.250263 1.377886 6.863526 25 C 10.628110 8.973855 8.577756 2.459861 5.388413 26 C 11.808453 10.036633 9.746813 3.743280 4.831438 27 C 13.042242 11.338143 10.981778 4.881284 3.509001 28 C 13.212295 11.681715 11.180700 5.072600 2.595985 29 C 12.179385 10.793775 10.188027 4.224933 3.509210 30 C 10.851707 9.419292 8.846504 2.838541 4.832665 31 C 14.573349 13.090206 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167344 33 H 2.153130 3.226282 2.128805 7.334079 14.511010 34 H 5.897572 4.200335 4.476095 4.094645 11.189393 35 H 7.399932 6.847007 6.547243 5.493359 10.938691 36 H 6.015437 4.867956 4.027129 2.570922 9.722679 37 H 10.054389 8.028678 8.069315 3.351734 7.732563 38 H 11.851668 9.951805 9.798134 4.099839 5.634578 39 H 13.955109 12.179498 11.888642 5.847275 3.488690 40 H 12.497587 11.269312 10.562840 4.858258 3.489142 41 H 10.071928 8.789770 8.115140 2.463265 5.650657 42 H 3.932037 3.305301 2.070214 4.945987 12.132890 43 H 4.146372 2.796717 2.086459 5.128204 12.457063 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629360 4.123023 2.682800 1.561080 0.000000 16 C 5.025365 5.057733 3.890809 2.586368 1.481426 17 C 5.716847 5.738380 4.980424 3.819996 2.454095 18 C 6.261063 5.853374 5.294535 4.365569 2.817836 19 C 5.704943 4.907191 4.481130 3.867746 2.423448 20 C 4.782433 3.852316 3.153297 2.666037 1.471743 21 C 5.471572 4.789666 2.596771 1.469709 1.577363 22 C 6.610539 6.175752 3.881265 2.616002 2.671821 23 C 8.507115 8.406364 6.082138 4.783873 4.869879 24 C 8.797281 8.378397 6.037023 4.829448 4.722906 25 C 10.196236 9.648304 7.316592 6.184804 5.963655 26 C 11.282799 10.874430 8.502475 7.332031 7.178465 27 C 12.574576 12.065845 9.706729 8.583211 8.357154 28 C 12.881175 12.164767 9.877787 8.846275 8.505134 29 C 11.952386 11.092070 8.887278 7.932185 7.518700 30 C 10.587284 9.787411 7.557493 6.560811 6.186084 31 C 14.280096 13.503408 11.240099 10.244277 9.867130 32 H 1.080355 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080371 2.872422 4.072029 4.445600 34 H 5.138627 5.500288 4.171085 2.766559 2.224155 35 H 7.323294 6.900827 6.326378 5.359049 3.800849 36 H 5.939384 4.879088 2.758616 2.181423 2.210490 37 H 9.279949 9.329139 7.023065 5.722469 5.843468 38 H 11.212700 10.992940 8.606623 7.387150 7.346642 39 H 13.428541 13.008438 10.625920 9.478761 9.294070 40 H 12.381011 11.369719 9.269419 8.414279 7.924137 41 H 9.909859 8.972009 6.838738 5.934314 5.485691 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901952 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650385 22 C 3.088366 4.139078 4.661236 4.591738 3.875060 23 C 4.716071 5.576918 6.322551 6.625165 6.135164 24 C 4.820104 5.567347 6.005849 6.185838 5.769721 25 C 6.075323 6.647337 6.897867 7.102169 6.835429 26 C 7.137120 7.689797 8.054187 8.375343 8.134559 27 C 8.345649 8.795374 9.026477 9.347141 9.197910 28 C 8.632290 8.989425 8.994970 9.218566 9.148814 29 C 7.789046 8.126832 7.985767 8.088112 8.024992 30 C 6.479309 6.917547 6.872465 6.948645 6.786154 31 C 9.998270 10.283528 10.205742 10.433476 10.432263 32 H 5.543523 6.153898 6.823975 6.425042 5.615836 33 H 5.554500 6.156373 6.029309 4.912823 3.903060 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382846 3.706783 2.727242 37 H 5.538703 6.343020 7.178197 7.586842 7.140628 38 H 7.180085 7.801554 8.349833 8.741096 8.442054 39 H 9.202435 9.649203 9.952375 10.335016 10.190191 40 H 8.292390 8.546764 8.225858 8.240666 8.248839 41 H 5.942045 6.362117 6.168149 6.101384 5.931920 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020202 2.507349 1.401436 27 C 7.285841 5.975339 4.404333 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267558 2.792429 29 C 6.488076 5.517787 4.956004 3.765229 2.422362 30 C 5.126156 4.131383 3.775036 2.485999 1.400789 31 C 8.831459 7.726741 6.621632 5.705493 4.230375 32 H 6.296892 7.325054 9.051813 9.462791 10.891219 33 H 5.004971 6.456934 8.791571 8.601669 9.775847 34 H 2.958139 3.053646 4.256824 4.663245 6.006575 35 H 4.883027 5.287796 6.704062 6.300475 7.007193 36 H 1.085502 2.132785 4.487669 3.915027 4.949391 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298780 4.843967 2.718303 2.735409 2.162882 39 H 8.231348 6.870268 5.065257 4.654263 3.406317 40 H 6.949006 6.155079 5.899678 4.635166 3.406709 41 H 4.468466 3.732832 4.043503 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201946 7.348844 43 H 3.087868 4.117740 6.093369 6.142545 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914589 13.233860 13.614322 12.740364 11.365446 33 H 11.060195 12.182108 12.161551 11.015143 9.765899 34 H 6.922381 8.202369 8.661275 7.960883 6.634315 35 H 8.106206 8.962416 8.855171 7.870281 6.884465 36 H 6.273938 7.337936 7.316697 6.226628 4.934839 37 H 2.908710 4.244488 5.284230 5.315811 4.317780 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616929 9.731638 9.749159 8.657162 7.387690 43 H 8.526334 9.742070 9.984982 9.069854 7.752566 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057358 5.527588 6.131628 0.000000 35 H 9.979626 7.853132 7.020151 4.186052 0.000000 36 H 8.635836 6.862492 4.858609 3.969163 5.131832 37 H 6.626498 9.746353 9.768483 4.951594 7.501966 38 H 4.586213 11.770002 11.276546 6.804409 8.461541 39 H 2.674239 14.047489 13.163669 8.978523 9.868061 40 H 2.674211 13.214408 11.194952 8.584251 8.049035 41 H 4.599807 10.737229 8.879280 6.247436 6.224258 42 H 11.057758 5.194290 2.568195 4.800133 6.248911 43 H 11.347480 4.809826 3.514359 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627835 2.240298 0.000000 39 H 8.339365 4.694286 2.459220 0.000000 40 H 6.545345 6.338979 4.959200 4.302042 0.000000 41 H 4.125785 4.793313 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852170 10.702940 8.919357 43 H 3.242410 6.968731 8.564202 10.616284 9.503318 41 42 43 41 H 0.000000 42 H 6.563716 0.000000 43 H 7.116006 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425950487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000021 -0.000012 0.000009 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3210 3087. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2878 906. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000000118 -0.000001015 2 9 0.000000215 0.000001398 -0.000000116 3 9 0.000000229 0.000001216 0.000001002 4 8 0.000000123 0.000000886 -0.000000804 5 1 0.000000181 0.000001211 -0.000000913 6 7 0.000000484 0.000002430 0.000000188 7 7 0.000000192 0.000001955 -0.000000485 8 7 0.000000261 0.000001553 0.000000069 9 7 0.000000073 -0.000000757 -0.000000058 10 7 -0.000000546 -0.000003608 0.000000515 11 6 0.000000464 0.000002398 -0.000000364 12 6 0.000000367 0.000002000 0.000000387 13 6 0.000000126 0.000000954 0.000000039 14 6 0.000000141 0.000000812 -0.000000172 15 6 0.000000095 0.000000873 0.000000266 16 6 0.000000219 0.000001043 -0.000000136 17 6 0.000000292 0.000001232 0.000000151 18 6 0.000000160 0.000001136 0.000000791 19 6 0.000000264 0.000001270 0.000001037 20 6 0.000000398 0.000001029 0.000000851 21 6 0.000000019 0.000000249 0.000000072 22 6 -0.000000092 -0.000000124 -0.000000313 23 6 -0.000000234 -0.000000817 -0.000000958 24 6 -0.000000260 -0.000001033 -0.000000416 25 6 -0.000000312 -0.000001627 -0.000000158 26 6 -0.000000348 -0.000001971 -0.000000648 27 6 -0.000000418 -0.000002598 -0.000000380 28 6 -0.000000431 -0.000002655 0.000000131 29 6 -0.000000343 -0.000002237 0.000000515 30 6 -0.000000290 -0.000001754 0.000000345 31 6 -0.000000675 -0.000003195 0.000000687 32 1 0.000000446 0.000002786 -0.000000687 33 1 0.000000386 0.000001877 0.000000828 34 1 0.000000135 0.000001013 -0.000000612 35 1 0.000000267 0.000001096 0.000001054 36 1 0.000000021 0.000000051 0.000000454 37 1 -0.000000291 -0.000001008 -0.000001327 38 1 -0.000000380 -0.000001961 -0.000001091 39 1 -0.000000520 -0.000002846 -0.000000673 40 1 -0.000000383 -0.000002336 0.000001059 41 1 -0.000000256 -0.000001411 0.000000675 42 1 0.000000176 0.000000824 0.000000474 43 1 0.000000127 0.000000765 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 91 DE= -1.64D-11 DEPred=-5.06D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00041 0.00179 0.00272 0.00563 Eigenvalues --- 0.00904 0.00914 0.01347 0.01584 0.01592 Eigenvalues --- 0.01706 0.01808 0.01844 0.01978 0.02027 Eigenvalues --- 0.02064 0.02094 0.02110 0.02149 0.02173 Eigenvalues --- 0.02187 0.02195 0.02206 0.02259 0.02292 Eigenvalues --- 0.02373 0.02524 0.02547 0.02619 0.02688 Eigenvalues --- 0.02879 0.03427 0.03938 0.04695 0.05605 Eigenvalues --- 0.05626 0.05803 0.06224 0.06715 0.07369 Eigenvalues --- 0.07666 0.08161 0.08718 0.09648 0.11583 Eigenvalues --- 0.11933 0.13057 0.13428 0.15100 0.15329 Eigenvalues --- 0.15635 0.15919 0.15980 0.16010 0.16036 Eigenvalues --- 0.16176 0.16937 0.17716 0.19085 0.20895 Eigenvalues --- 0.21512 0.21959 0.22421 0.22759 0.23061 Eigenvalues --- 0.23534 0.23751 0.23952 0.24377 0.24755 Eigenvalues --- 0.25293 0.25861 0.27098 0.27445 0.28008 Eigenvalues --- 0.28613 0.29925 0.31058 0.31476 0.32099 Eigenvalues --- 0.32656 0.33130 0.34086 0.34600 0.34969 Eigenvalues --- 0.34986 0.35054 0.35258 0.35330 0.35437 Eigenvalues --- 0.35467 0.35545 0.35697 0.35928 0.36061 Eigenvalues --- 0.36522 0.37748 0.38024 0.38822 0.41583 Eigenvalues --- 0.42423 0.43469 0.43687 0.44788 0.45896 Eigenvalues --- 0.46458 0.46803 0.47776 0.48642 0.49133 Eigenvalues --- 0.50216 0.51760 0.51916 0.52107 0.53515 Eigenvalues --- 0.54043 0.55627 0.56899 0.58973 0.60492 Eigenvalues --- 0.63243 0.67928 1.29549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.09470816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: -0.01276 1.01276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 0.00000 2.98079 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 -0.00000 0.00000 -0.00000 0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 0.00000 0.00000 2.10861 A26 2.03184 -0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00000 0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 -0.00000 -0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 0.00000 -0.00000 0.00000 0.00000 2.08177 A37 2.01782 -0.00000 -0.00000 0.00000 0.00000 2.01782 A38 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06517 A39 2.18079 -0.00000 0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 -0.00000 0.00000 -0.00001 -0.00000 2.15295 A41 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 0.00000 0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 0.00000 -0.00000 0.00000 0.00000 2.08532 A44 2.18386 -0.00000 0.00000 0.00000 0.00000 2.18386 A45 2.03210 0.00000 -0.00000 0.00000 -0.00000 2.03210 A46 2.12828 0.00000 0.00000 -0.00000 0.00000 2.12828 A47 1.93502 -0.00000 -0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 -0.00000 0.00000 -0.00000 1.94959 A49 1.99285 -0.00000 0.00000 -0.00000 0.00000 1.99285 A50 2.19238 0.00000 0.00000 -0.00000 0.00000 2.19238 A51 2.09789 0.00000 -0.00000 0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09990 A54 2.25114 -0.00000 -0.00000 0.00000 -0.00000 2.25114 A55 1.99648 0.00000 0.00000 -0.00000 0.00000 1.99648 A56 2.07837 0.00000 0.00000 -0.00000 0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 0.00000 -0.00000 2.11660 A59 2.08747 0.00000 0.00000 -0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 -0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A68 2.09089 0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A74 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 0.00001 -0.00001 0.00000 3.14169 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D2 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13761 D3 -0.00895 0.00000 -0.00000 0.00000 -0.00000 -0.00895 D4 3.13219 0.00000 -0.00000 0.00000 -0.00000 3.13219 D5 -0.89828 -0.00000 -0.00000 0.00000 -0.00000 -0.89828 D6 1.64393 -0.00000 -0.00000 -0.00000 -0.00000 1.64393 D7 2.86346 0.00000 -0.00000 -0.00000 -0.00000 2.86346 D8 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 0.00000 3.13458 D10 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D11 -3.13144 -0.00000 -0.00000 -0.00000 -0.00000 -3.13144 D12 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D13 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D14 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D15 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D17 3.13436 -0.00000 0.00000 0.00000 0.00000 3.13436 D18 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-0.86381 0.00000 -0.00000 0.00000 0.00000 -0.86381 D37 2.91985 0.00000 -0.00000 0.00001 0.00001 2.91985 D38 1.61574 -0.00000 -0.00000 0.00000 0.00000 1.61575 D39 -0.03982 -0.00000 -0.00000 -0.00000 -0.00000 -0.03983 D40 -2.56006 0.00000 0.00000 -0.00001 -0.00001 -2.56006 D41 2.45084 -0.00000 -0.00000 -0.00000 -0.00000 2.45083 D42 -0.06940 -0.00000 0.00000 -0.00001 -0.00001 -0.06940 D43 0.07407 0.00000 0.00000 -0.00000 0.00000 0.07407 D44 2.66964 0.00000 0.00000 0.00000 0.00000 2.66964 D45 -2.39757 0.00000 0.00000 -0.00000 0.00000 -2.39757 D46 0.19800 0.00000 0.00000 0.00000 0.00000 0.19800 D47 -2.86957 0.00000 -0.00000 0.00000 0.00000 -2.86957 D48 0.28713 0.00000 -0.00000 0.00000 0.00000 0.28713 D49 -0.28055 -0.00000 -0.00000 0.00001 0.00000 -0.28054 D50 2.87615 -0.00000 -0.00000 0.00001 0.00000 2.87616 D51 2.30012 0.00000 -0.00000 0.00000 0.00000 2.30013 D52 -0.82636 0.00000 -0.00000 0.00001 0.00000 -0.82636 D53 0.06117 0.00000 0.00000 -0.00001 -0.00001 0.06117 D54 3.06602 -0.00000 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-0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.336360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649410 5.299943 7.298001 2 9 0 -1.111989 7.918951 3.843912 3 9 0 3.887994 9.620498 3.884606 4 8 0 3.115869 5.624279 4.903881 5 1 0 3.257170 5.387582 3.965598 6 7 0 5.254046 7.458879 0.949407 7 7 0 4.347837 6.054550 2.457124 8 7 0 4.950357 7.089379 3.081315 9 7 0 2.054752 7.542580 8.479398 10 7 0 -0.391109 9.414560 15.446010 11 6 0 4.553212 6.322050 1.180072 12 6 0 5.482175 7.915850 2.169057 13 6 0 4.939620 7.173878 4.533773 14 6 0 3.540234 6.926826 5.063325 15 6 0 2.419411 8.004959 4.927826 16 6 0 1.063705 7.508195 4.596300 17 6 0 0.116909 8.358432 4.155736 18 6 0 0.344825 9.789814 4.256574 19 6 0 1.632292 10.179294 4.202691 20 6 0 2.658039 9.343998 4.365636 21 6 0 3.076235 7.577523 6.296752 22 6 0 2.297403 6.917380 7.365226 23 6 0 1.011322 5.521748 8.873286 24 6 0 1.324781 6.764745 9.351571 25 6 0 0.953792 7.318428 10.667677 26 6 0 0.291661 6.537818 11.624888 27 6 0 -0.057425 7.072035 12.854810 28 6 0 0.257863 8.405337 13.143958 29 6 0 0.922147 9.194921 12.199216 30 6 0 1.265574 8.649961 10.971031 31 6 0 -0.101656 8.964311 14.419099 32 1 0 4.184418 5.675253 0.397249 33 1 0 6.010485 8.819345 2.436990 34 1 0 0.834951 6.457402 4.724311 35 1 0 -0.487084 10.425579 4.554525 36 1 0 3.703378 8.371774 6.689399 37 1 0 0.448442 4.732493 9.349628 38 1 0 0.048433 5.501975 11.415259 39 1 0 -0.569373 6.464456 13.592346 40 1 0 1.163963 10.226352 12.429911 41 1 0 1.779491 9.252071 10.231414 42 1 0 5.326228 8.148734 4.819783 43 1 0 5.585210 6.391862 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139577 0.000000 3 F 5.943881 5.281736 0.000000 4 O 2.826218 4.925834 4.195815 0.000000 5 H 3.701012 5.050959 4.280429 0.977940 0.000000 6 N 7.613084 7.008296 3.892825 4.855453 4.168355 7 N 5.593302 5.933706 3.868480 2.772994 1.977345 8 N 5.646129 6.166180 2.860150 2.972139 2.558310 9 N 2.566987 5.626511 5.365690 4.194064 5.144339 10 N 9.353279 11.720289 12.329606 11.738893 12.701431 11 C 6.848783 6.460699 4.317033 4.052110 3.211247 12 C 6.916584 6.803539 2.896609 4.281351 3.817112 13 C 4.688078 6.136204 2.741036 2.421633 2.518792 14 C 3.348991 4.910647 2.960774 1.379180 1.911650 15 C 3.678008 3.695003 2.419713 2.480577 2.911766 16 C 3.538166 2.338472 3.597907 2.802700 3.115457 17 C 4.645077 1.341852 3.985900 4.126630 4.327047 18 C 5.577739 2.406808 3.566662 5.044738 5.286405 19 C 5.778348 3.573367 2.345553 4.841573 5.065269 20 C 5.096124 4.063996 1.349307 3.786242 4.021469 21 C 2.868048 4.865615 3.263609 2.399338 3.203570 22 C 1.743707 5.002674 4.685247 2.898313 3.849533 23 C 1.714024 5.962351 7.068375 4.493975 5.398819 24 C 2.543262 6.132238 6.679303 4.928550 5.885526 25 C 3.989095 7.154847 7.740744 6.384831 7.345174 26 C 4.700826 8.026291 9.074607 7.347287 8.293492 27 C 6.077148 9.111842 10.125491 8.682343 9.635457 28 C 6.764250 9.412965 10.019484 9.154308 10.116570 29 C 6.302513 8.693499 8.837992 8.413312 9.366997 30 C 4.986090 7.548708 7.618165 7.027706 7.980330 31 C 8.197795 10.674648 11.283768 10.585256 11.547744 32 H 7.361216 6.705639 5.273944 4.631860 3.698061 33 H 7.418530 7.315721 2.691172 4.967172 4.657723 34 H 2.937165 2.588783 4.475639 2.434939 2.754507 35 H 6.193820 2.679302 4.498694 6.012969 6.304576 36 H 3.745040 5.611559 3.075753 3.328959 4.064923 37 H 2.444074 6.549913 8.098739 5.260714 6.107854 38 H 4.422189 8.032039 9.402935 7.198761 8.112123 39 H 6.774797 9.871269 11.138624 9.475038 10.415200 40 H 7.130334 9.177333 8.989419 9.034940 9.971952 41 H 4.923530 7.137089 6.698021 6.582506 7.508546 42 H 5.270310 6.515809 2.260346 3.356432 3.554518 43 H 4.715033 6.956379 3.797844 2.586178 2.717084 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181886 6.613642 6.142412 0.000000 10 N 15.679411 14.228788 13.668336 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411908 12 C 1.322275 2.198669 1.340933 7.190756 14.595173 13 C 3.609399 2.432194 1.454953 4.901670 12.349665 14 C 4.488268 2.864502 2.437875 3.775628 11.377364 15 C 4.915401 3.691515 3.263982 3.600061 10.978078 16 C 5.555287 4.180273 4.192452 4.007719 11.111567 17 C 6.122084 5.108219 5.111467 4.807796 11.350937 18 C 6.361687 5.763187 5.466673 5.079976 11.219888 19 C 5.576882 5.237814 4.670612 5.041919 11.449505 20 C 4.686527 4.161526 3.462298 4.531236 11.492474 21 C 5.775035 4.321939 3.753619 2.410102 9.955204 22 C 7.085033 5.388712 5.041790 1.300436 8.874856 23 C 9.194620 7.251438 7.177771 2.308172 7.766691 24 C 9.301468 7.561524 7.250262 1.377886 6.863525 25 C 10.628108 8.973857 8.577755 2.459862 5.388413 26 C 11.808450 10.036633 9.746810 3.743279 4.831438 27 C 13.042239 11.338143 10.981776 4.881284 3.509000 28 C 13.212293 11.681716 11.180699 5.072600 2.595985 29 C 12.179384 10.793778 10.188028 4.224934 3.509209 30 C 10.851706 9.419294 8.846505 2.838543 4.832665 31 C 14.573347 13.090207 12.553228 6.476994 1.158039 32 H 2.151815 2.100871 3.128997 8.564083 16.167345 33 H 2.153131 3.226282 2.128805 7.334075 14.511005 34 H 5.897563 4.200332 4.476091 4.094656 11.189407 35 H 7.399915 6.847002 6.547239 5.493381 10.938730 36 H 6.015435 4.867957 4.027129 2.570919 9.722677 37 H 10.054388 8.028681 8.069318 3.351734 7.732559 38 H 11.851663 9.951803 9.798129 4.099837 5.634578 39 H 13.955106 12.179497 11.888639 5.847275 3.488690 40 H 12.497586 11.269315 10.562842 4.858260 3.489141 41 H 10.071927 8.789773 8.115143 2.463267 5.650656 42 H 3.932038 3.305301 2.070214 4.945984 12.132887 43 H 4.146373 2.796714 2.086459 5.128201 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058513 3.622995 1.516489 0.000000 15 C 4.629357 4.123017 2.682801 1.561081 0.000000 16 C 5.025357 5.057724 3.890809 2.586368 1.481426 17 C 5.716835 5.738367 4.980423 3.819996 2.454094 18 C 6.261052 5.853362 5.294535 4.365569 2.817836 19 C 5.704939 4.907183 4.481133 3.867749 2.423450 20 C 4.782433 3.852312 3.153299 2.666038 1.471743 21 C 5.471571 4.789664 2.596773 1.469709 1.577364 22 C 6.610538 6.175750 3.881266 2.616002 2.671822 23 C 8.507116 8.406364 6.082141 4.783874 4.869878 24 C 8.797281 8.378394 6.037022 4.829447 4.722909 25 C 10.196236 9.648301 7.316591 6.184803 5.963661 26 C 11.282798 10.874426 8.502470 7.332030 7.178472 27 C 12.574576 12.065841 9.706724 8.583209 8.357162 28 C 12.881175 12.164764 9.877784 8.846275 8.505141 29 C 11.952387 11.092068 8.887279 7.932186 7.518706 30 C 10.587285 9.787410 7.557494 6.560812 6.186089 31 C 14.280096 13.503405 11.240097 10.244276 9.867137 32 H 1.080355 3.137476 4.463971 4.873774 5.391558 33 H 3.152772 1.080371 2.872422 4.072027 4.445593 34 H 5.138620 5.500281 4.171085 2.766559 2.224154 35 H 7.323282 6.900815 6.326381 5.359052 3.800851 36 H 5.939383 4.879086 2.758618 2.181423 2.210490 37 H 9.279950 9.329139 7.023069 5.722471 5.843465 38 H 11.212698 10.992934 8.606615 7.387147 7.346649 39 H 13.428541 13.008433 10.625914 9.478758 9.294079 40 H 12.381012 11.369719 9.269422 8.414281 7.924142 41 H 9.909860 8.972009 6.838743 5.934317 5.485694 42 H 4.145097 2.665503 1.087020 2.177647 2.912376 43 H 3.901950 3.166188 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759164 2.369415 1.346169 0.000000 20 C 2.442392 2.733631 2.358306 1.332827 0.000000 21 C 2.635644 3.735154 4.064131 3.638581 2.650383 22 C 3.088370 4.139083 4.661241 4.591741 3.875058 23 C 4.716071 5.576919 6.322550 6.625164 6.135160 24 C 4.820113 5.567360 6.005860 6.185844 5.769720 25 C 6.075336 6.647357 6.897886 7.102179 6.835430 26 C 7.137137 7.689824 8.054214 8.375359 8.134564 27 C 8.345667 8.795403 9.026506 9.347158 9.197915 28 C 8.632306 8.989449 8.994995 9.218580 9.148818 29 C 7.789058 8.126850 7.985785 8.088121 8.024994 30 C 6.479319 6.917562 6.872480 6.948652 6.786154 31 C 9.998286 10.283553 10.205768 10.433491 10.432267 32 H 5.543515 6.153885 6.823964 6.425039 5.615836 33 H 5.554491 6.156360 6.029296 4.912814 3.903054 34 H 1.082996 2.110160 3.400584 3.841916 3.432890 35 H 3.304212 2.190191 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382848 3.706783 2.727238 37 H 5.538700 6.343016 7.178192 7.586837 7.140621 38 H 7.180104 7.801584 8.349862 8.741113 8.442060 39 H 9.202455 9.649235 9.952407 10.335036 10.190198 40 H 8.292400 8.546779 8.225874 8.240673 8.248839 41 H 5.942050 6.362125 6.168156 6.101385 5.931918 42 H 4.316172 5.255658 5.274915 4.260181 2.958739 43 H 4.670119 5.864179 6.283161 5.524256 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101137 4.723535 3.020202 2.507349 1.401436 27 C 7.285841 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207823 4.267558 2.792428 29 C 6.488078 5.517788 4.956002 3.765229 2.422362 30 C 5.126158 4.131384 3.775035 2.485999 1.400789 31 C 8.831460 7.726741 6.621631 5.705492 4.230374 32 H 6.296891 7.325053 9.051812 9.462790 10.891219 33 H 5.004968 6.456931 8.791569 8.601665 9.775843 34 H 2.958141 3.053650 4.256825 4.663254 6.006587 35 H 4.883033 5.287804 6.704064 6.300493 7.007220 36 H 1.085502 2.132784 4.487669 3.915026 4.949389 37 H 4.931485 3.482849 1.080120 2.213148 2.946132 38 H 6.298778 4.843966 2.718303 2.735408 2.162882 39 H 8.231347 6.870267 5.065256 4.654263 3.406317 40 H 6.949009 6.155081 5.899676 4.635166 3.406709 41 H 4.468469 3.732834 4.043502 2.677251 2.147342 42 H 2.751398 4.143585 6.476910 6.201944 7.348841 43 H 3.087870 4.117741 6.093373 6.142544 7.422064 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914589 13.233861 13.614322 12.740365 11.365447 33 H 11.060189 12.182102 12.161547 11.015139 9.765896 34 H 6.922398 8.202386 8.661290 7.960894 6.634324 35 H 8.106242 8.962455 8.855206 7.870309 6.884488 36 H 6.273934 7.337933 7.316695 6.226628 4.934840 37 H 2.908709 4.244486 5.284226 5.315808 4.317778 38 H 1.084470 2.132745 3.385524 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616923 9.731632 9.749156 8.657163 7.387691 43 H 8.526325 9.742061 9.984978 9.069854 7.752568 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451773 4.168979 0.000000 34 H 10.057372 5.527581 6.131620 0.000000 35 H 9.979663 7.853118 7.020138 4.186051 0.000000 36 H 8.635834 6.862491 4.858605 3.969164 5.131839 37 H 6.626494 9.746353 9.768482 4.951592 7.501963 38 H 4.586213 11.770001 11.276538 6.804428 8.461580 39 H 2.674239 14.047489 13.163662 8.978543 9.868104 40 H 2.674211 13.214409 11.194950 8.584260 8.049060 41 H 4.599807 10.737229 8.879279 6.247441 6.224271 42 H 11.057755 5.194290 2.568196 4.800135 6.248918 43 H 11.347476 4.809823 3.514363 4.755716 7.300280 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627829 2.240299 0.000000 39 H 8.339361 4.694284 2.459221 0.000000 40 H 6.545347 6.338975 4.959201 4.302043 0.000000 41 H 4.125788 4.793311 4.296659 4.958208 2.482235 42 H 2.485730 7.482179 8.852161 10.702933 8.919360 43 H 3.242414 6.968738 8.564189 10.616273 9.503322 41 42 43 41 H 0.000000 42 H 6.563721 0.000000 43 H 7.116014 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424071708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000021 0.000015 -0.000011 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1972. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1972. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2631 2472. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000000214 -0.000000910 2 9 0.000000169 0.000001331 -0.000000083 3 9 0.000000273 0.000001023 0.000000980 4 8 0.000000091 0.000001028 -0.000000742 5 1 0.000000224 0.000001115 -0.000001084 6 7 0.000000467 0.000002414 0.000000090 7 7 0.000000158 0.000001967 -0.000000386 8 7 0.000000145 0.000001494 -0.000000052 9 7 -0.000000079 -0.000000821 -0.000000203 10 7 -0.000000575 -0.000003686 0.000000398 11 6 0.000000475 0.000002489 -0.000000188 12 6 0.000000412 0.000001914 0.000000579 13 6 -0.000000083 0.000000932 0.000000079 14 6 0.000000210 0.000000696 -0.000000401 15 6 0.000000197 0.000000805 0.000000641 16 6 -0.000000003 0.000001003 -0.000000233 17 6 0.000000472 0.000001319 0.000000155 18 6 0.000000305 0.000001208 0.000000799 19 6 0.000000065 0.000000874 0.000001105 20 6 0.000000524 0.000001550 0.000000557 21 6 -0.000000069 0.000000313 0.000000109 22 6 -0.000000171 -0.000000067 -0.000000155 23 6 -0.000000159 -0.000000672 -0.000000960 24 6 -0.000000313 -0.000001032 -0.000000429 25 6 -0.000000268 -0.000001563 -0.000000170 26 6 -0.000000318 -0.000001841 -0.000000783 27 6 -0.000000422 -0.000002264 -0.000000389 28 6 -0.000000452 -0.000002730 0.000000107 29 6 -0.000000457 -0.000002378 0.000000764 30 6 -0.000000254 -0.000002016 0.000000285 31 6 -0.000000614 -0.000003106 0.000000790 32 1 0.000000458 0.000002822 -0.000000752 33 1 0.000000364 0.000001955 0.000000767 34 1 0.000000134 0.000000947 -0.000000640 35 1 0.000000334 0.000001148 0.000001118 36 1 0.000000080 0.000000110 0.000000474 37 1 -0.000000263 -0.000001098 -0.000001346 38 1 -0.000000432 -0.000002007 -0.000001108 39 1 -0.000000570 -0.000002840 -0.000000695 40 1 -0.000000342 -0.000002367 0.000001066 41 1 -0.000000164 -0.000001406 0.000000639 42 1 0.000000157 0.000000938 0.000000455 43 1 0.000000236 0.000000714 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000086 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 92 DE= 5.68D-11 DEPred=-1.34D-11 R=-4.25D+00 Trust test=-4.25D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00126 0.00189 0.00256 0.00533 Eigenvalues --- 0.00695 0.00967 0.01363 0.01440 0.01627 Eigenvalues --- 0.01687 0.01771 0.01845 0.01954 0.02025 Eigenvalues --- 0.02061 0.02099 0.02110 0.02149 0.02171 Eigenvalues --- 0.02185 0.02191 0.02206 0.02266 0.02305 Eigenvalues --- 0.02413 0.02521 0.02564 0.02623 0.02641 Eigenvalues --- 0.03075 0.03415 0.03992 0.05042 0.05571 Eigenvalues --- 0.05701 0.05811 0.06215 0.06718 0.07171 Eigenvalues --- 0.07450 0.08243 0.09005 0.09726 0.11184 Eigenvalues --- 0.11758 0.13002 0.14079 0.14913 0.15388 Eigenvalues --- 0.15825 0.15970 0.16005 0.16008 0.16054 Eigenvalues --- 0.16171 0.16977 0.17717 0.18974 0.20808 Eigenvalues --- 0.21827 0.22161 0.22347 0.22651 0.23076 Eigenvalues --- 0.23767 0.23850 0.24024 0.24513 0.24723 Eigenvalues --- 0.25348 0.25797 0.26787 0.27316 0.28276 Eigenvalues --- 0.28692 0.29731 0.31071 0.31609 0.32349 Eigenvalues --- 0.32457 0.33237 0.34227 0.34548 0.34934 Eigenvalues --- 0.35012 0.35241 0.35323 0.35433 0.35466 Eigenvalues --- 0.35494 0.35556 0.35683 0.35925 0.36004 Eigenvalues --- 0.36117 0.37420 0.38426 0.39763 0.42434 Eigenvalues --- 0.42576 0.43187 0.45040 0.45865 0.46287 Eigenvalues --- 0.46741 0.47571 0.48323 0.49253 0.49513 Eigenvalues --- 0.51275 0.51677 0.51935 0.52963 0.53756 Eigenvalues --- 0.55503 0.56385 0.56855 0.59400 0.61578 Eigenvalues --- 0.63623 0.69046 1.29720 Eigenvalue 1 is 1.74D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.49757 0.49228 0.48104 0.47574 0.07130 D92 D4 D90 D84 D99 1 0.06099 -0.06061 0.05573 0.05544 -0.04813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.10850526D-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: 0.60084 0.39916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53574 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 -0.00001 -0.00001 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97951 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 -0.00000 -0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 -0.00001 -0.00001 2.10860 A26 2.03184 0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 -0.00000 -0.00001 -0.00001 2.14730 A28 1.94764 0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 -0.00000 -0.00000 -0.00000 -0.00000 2.07649 A30 2.10661 -0.00000 0.00000 0.00001 0.00002 2.10663 A31 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08542 0.00000 -0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08177 0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 -0.00000 -0.00000 -0.00001 -0.00001 2.01781 A38 2.06517 0.00000 0.00000 0.00001 0.00001 2.06518 A39 2.18079 -0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15295 0.00000 0.00000 0.00001 0.00001 2.15296 A41 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 A42 2.12883 0.00000 0.00000 0.00000 0.00001 2.12883 A43 2.08532 -0.00000 -0.00000 -0.00001 -0.00001 2.08531 A44 2.18386 0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03210 -0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12828 0.00000 -0.00000 0.00000 0.00000 2.12829 A47 1.93502 -0.00000 0.00000 0.00000 0.00000 1.93502 A48 1.94959 0.00000 0.00000 0.00000 0.00000 1.94959 A49 1.99285 -0.00000 -0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A54 2.25114 0.00000 0.00000 0.00000 0.00000 2.25114 A55 1.99648 0.00000 -0.00000 0.00000 0.00000 1.99649 A56 2.07837 0.00000 -0.00000 0.00000 0.00000 2.07837 A57 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 0.00000 -0.00000 -0.00000 2.11660 A59 2.08747 0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 -0.00000 0.00000 0.00000 2.07525 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 -0.00000 -0.00000 -0.00000 3.14169 A77 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00001 0.00858 D2 3.13761 0.00000 -0.00000 -0.00001 -0.00001 3.13760 D3 -0.00895 -0.00000 0.00000 -0.00000 -0.00000 -0.00895 D4 3.13219 -0.00000 0.00000 0.00000 0.00000 3.13219 D5 -0.89828 0.00000 0.00000 0.00001 0.00001 -0.89828 D6 1.64393 -0.00000 0.00000 0.00001 0.00001 1.64394 D7 2.86346 0.00000 0.00000 0.00001 0.00001 2.86347 D8 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D10 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D11 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D12 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D13 3.13371 0.00000 0.00000 0.00001 0.00001 3.13372 D14 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D15 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 -0.00000 -0.00000 -0.00000 -0.00000 3.13436 D18 -3.13696 -0.00000 -0.00000 -0.00001 -0.00001 -3.13697 D19 0.00021 -0.00000 -0.00000 -0.00001 -0.00001 0.00020 D20 -0.82723 0.00000 0.00000 0.00002 0.00002 -0.82721 D21 -2.98057 0.00000 0.00000 0.00002 0.00002 -2.98055 D22 1.22566 0.00000 0.00000 0.00002 0.00003 1.22568 D23 2.30625 0.00000 0.00000 0.00003 0.00003 2.30629 D24 0.15291 0.00000 0.00000 0.00003 0.00003 0.15294 D25 -1.92405 0.00000 0.00000 0.00003 0.00004 -1.92401 D26 -0.00562 -0.00000 -0.00000 -0.00001 -0.00001 -0.00563 D27 -3.13540 -0.00000 0.00000 0.00001 0.00001 -3.13540 D28 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00156 D29 -3.13791 0.00000 -0.00000 -0.00000 -0.00000 -3.13791 D30 1.20809 0.00000 -0.00000 -0.00000 -0.00001 1.20809 D31 -1.29143 0.00000 -0.00000 -0.00001 -0.00002 -1.29145 D32 -2.59554 0.00000 -0.00000 -0.00000 -0.00000 -2.59554 D33 -2.96605 -0.00000 -0.00000 -0.00001 -0.00001 -2.96606 D34 0.81761 -0.00000 -0.00000 -0.00002 -0.00002 0.81759 D35 -0.48649 0.00000 -0.00000 -0.00000 -0.00001 -0.48650 D36 -0.86381 0.00000 -0.00000 -0.00001 -0.00001 -0.86381 D37 2.91985 0.00000 -0.00000 -0.00002 -0.00002 2.91984 D38 1.61575 0.00000 -0.00000 -0.00001 -0.00001 1.61574 D39 -0.03983 0.00000 0.00000 -0.00000 0.00000 -0.03983 D40 -2.56006 0.00000 0.00000 0.00002 0.00003 -2.56004 D41 2.45083 0.00000 0.00000 0.00001 0.00001 2.45084 D42 -0.06940 0.00000 0.00000 0.00003 0.00004 -0.06937 D43 0.07407 -0.00000 -0.00000 0.00000 0.00000 0.07408 D44 2.66964 0.00000 -0.00000 -0.00001 -0.00001 2.66963 D45 -2.39757 -0.00000 -0.00000 0.00000 0.00000 -2.39756 D46 0.19800 -0.00000 -0.00000 -0.00001 -0.00001 0.19799 D47 -2.86957 0.00000 -0.00000 0.00001 0.00001 -2.86956 D48 0.28713 0.00000 -0.00000 0.00001 0.00001 0.28714 D49 -0.28054 -0.00000 -0.00000 -0.00001 -0.00001 -0.28056 D50 2.87616 -0.00000 -0.00000 -0.00001 -0.00001 2.87614 D51 2.30013 -0.00000 -0.00000 0.00001 0.00001 2.30014 D52 -0.82636 -0.00000 -0.00000 0.00001 0.00001 -0.82635 D53 0.06117 0.00000 0.00000 -0.00001 -0.00000 0.06116 D54 3.06602 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.831669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649458 5.299927 7.298022 2 9 0 -1.112002 7.918978 3.843946 3 9 0 3.887994 9.620471 3.884558 4 8 0 3.115851 5.624281 4.903876 5 1 0 3.257155 5.387582 3.965593 6 7 0 5.254073 7.458861 0.949403 7 7 0 4.347810 6.054559 2.457115 8 7 0 4.950348 7.089373 3.081309 9 7 0 2.054746 7.542586 8.479395 10 7 0 -0.391140 9.414556 15.446002 11 6 0 4.553209 6.322050 1.180065 12 6 0 5.482198 7.915829 2.169056 13 6 0 4.939607 7.173875 4.533767 14 6 0 3.540224 6.926825 5.063320 15 6 0 2.419408 8.004969 4.927835 16 6 0 1.063695 7.508213 4.596320 17 6 0 0.116903 8.358454 4.155757 18 6 0 0.344831 9.789836 4.256581 19 6 0 1.632302 10.179294 4.202675 20 6 0 2.658046 9.343997 4.365618 21 6 0 3.076236 7.577526 6.296751 22 6 0 2.297410 6.917381 7.365229 23 6 0 1.011361 5.521734 8.873303 24 6 0 1.324791 6.764743 9.351575 25 6 0 0.953792 7.318428 10.667676 26 6 0 0.291673 6.537811 11.624889 27 6 0 -0.057421 7.072027 12.854810 28 6 0 0.257847 8.405335 13.143953 29 6 0 0.922119 9.194925 12.199208 30 6 0 1.265554 8.649966 10.971024 31 6 0 -0.101679 8.964309 14.419093 32 1 0 4.184408 5.675262 0.397238 33 1 0 6.010525 8.819314 2.436992 34 1 0 0.834934 6.457423 4.724339 35 1 0 -0.487061 10.425614 4.554545 36 1 0 3.703391 8.371769 6.689396 37 1 0 0.448500 4.732469 9.349652 38 1 0 0.048462 5.501963 11.415263 39 1 0 -0.569359 6.464442 13.592348 40 1 0 1.163920 10.226361 12.429898 41 1 0 1.779462 9.252082 10.231406 42 1 0 5.326216 8.148733 4.819774 43 1 0 5.585200 6.391862 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139623 0.000000 3 F 5.943894 5.281731 0.000000 4 O 2.826208 4.925833 4.195801 0.000000 5 H 3.701008 5.050970 4.280406 0.977941 0.000000 6 N 7.613094 7.008352 3.892797 4.855464 4.168366 7 N 5.593296 5.933710 3.868431 2.772995 1.977345 8 N 5.646120 6.166194 2.860116 2.972141 2.558311 9 N 2.566987 5.626487 5.365718 4.194065 5.144341 10 N 9.353277 11.720243 12.329654 11.738893 12.701432 11 C 6.848789 6.460732 4.316987 4.052116 3.211254 12 C 6.916584 6.803583 2.896592 4.281359 3.817119 13 C 4.688056 6.136204 2.741021 2.421633 2.518792 14 C 3.348983 4.910646 2.960769 1.379179 1.911650 15 C 3.678024 3.695005 2.419715 2.480581 2.911777 16 C 3.538197 2.338471 3.597903 2.802702 3.115472 17 C 4.645120 1.341854 3.985896 4.126630 4.327057 18 C 5.577786 2.406811 3.566664 5.044739 5.286412 19 C 5.778381 3.573362 2.345555 4.841564 5.065260 20 C 5.096150 4.063998 1.349306 3.786237 4.021464 21 C 2.868048 4.865611 3.263625 2.399341 3.203574 22 C 1.743708 5.002671 4.685266 2.898313 3.849536 23 C 1.714024 5.962372 7.068397 4.493969 5.398816 24 C 2.543261 6.132226 6.679331 4.928548 5.885525 25 C 3.989093 7.154820 7.740777 6.384828 7.345173 26 C 4.700820 8.026269 9.074637 7.347281 8.293487 27 C 6.077143 9.111813 10.125526 8.682338 9.635453 28 C 6.764248 9.412925 10.019526 9.154306 10.116569 29 C 6.302512 8.693451 8.838038 8.413313 9.367000 30 C 4.986089 7.548666 7.618207 7.027707 7.980332 31 C 8.197794 10.674605 11.283814 10.585256 11.547744 32 H 7.361227 6.705670 5.273893 4.631867 3.698069 33 H 7.418531 7.315771 2.691178 4.967181 4.657730 34 H 2.937191 2.588782 4.475632 2.434942 2.754525 35 H 6.193872 2.679314 4.498694 6.012970 6.304585 36 H 3.745033 5.611561 3.075785 3.328960 4.064924 37 H 2.444073 6.549947 8.098761 5.260705 6.107848 38 H 4.422180 8.032028 9.402959 7.198750 8.112113 39 H 6.774790 9.871244 11.138657 9.475030 10.415193 40 H 7.130334 9.177277 8.989467 9.034943 9.971955 41 H 4.923532 7.137042 6.698066 6.582511 7.508552 42 H 5.270290 6.515802 2.260337 3.356433 3.554517 43 H 4.715000 6.956382 3.797830 2.586185 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184901 1.350374 0.000000 9 N 8.181900 6.613640 6.142414 0.000000 10 N 15.679431 14.228789 13.668344 7.617102 0.000000 11 C 1.355269 1.320832 2.088357 7.811034 15.411916 12 C 1.322276 2.198668 1.340932 7.190767 14.595191 13 C 3.609400 2.432196 1.454954 4.901669 12.349672 14 C 4.488280 2.864498 2.437877 3.775629 11.377368 15 C 4.915433 3.691517 3.263991 3.600049 10.978067 16 C 5.555332 4.180278 4.192465 4.007697 11.111538 17 C 6.122131 5.108218 5.111477 4.807778 11.350907 18 C 6.361724 5.763178 5.466677 5.079971 11.219877 19 C 5.576895 5.237786 4.670600 5.041927 11.449522 20 C 4.686535 4.161501 3.462286 4.531249 11.492495 21 C 5.775048 4.321936 3.753619 2.410104 9.955209 22 C 7.085046 5.388709 5.041789 1.300436 8.874856 23 C 9.194632 7.251432 7.177765 2.308172 7.766688 24 C 9.301481 7.561520 7.250261 1.377887 6.863525 25 C 10.628121 8.973853 8.577756 2.459861 5.388413 26 C 11.808460 10.036626 9.746806 3.743278 4.831439 27 C 13.042251 11.338138 10.981775 4.881284 3.509001 28 C 13.212310 11.681714 11.180703 5.072601 2.595986 29 C 12.179403 10.793778 10.188036 4.224935 3.509210 30 C 10.851724 9.419294 8.846512 2.838543 4.832666 31 C 14.573366 13.090207 12.553235 6.476995 1.158039 32 H 2.151813 2.100871 3.128996 8.564090 16.167352 33 H 2.153130 3.226282 2.128805 7.334089 14.511030 34 H 5.897611 4.200346 4.476108 4.094627 11.189368 35 H 7.399953 6.846994 6.547240 5.493367 10.938705 36 H 6.015442 4.867951 4.027125 2.570928 9.722692 37 H 10.054398 8.028674 8.069310 3.351735 7.732555 38 H 11.851669 9.951793 9.798120 4.099834 5.634580 39 H 13.955117 12.179490 11.888635 5.847273 3.488692 40 H 12.497607 11.269317 10.562853 4.858261 3.489143 41 H 10.071948 8.789776 8.115153 2.463270 5.650657 42 H 3.932035 3.305299 2.070213 4.945984 12.132897 43 H 4.146366 2.796726 2.086459 5.128200 12.457065 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481699 2.537077 0.000000 14 C 4.058518 3.623005 1.516488 0.000000 15 C 4.629374 4.123045 2.682799 1.561082 0.000000 16 C 5.025385 5.057760 3.890809 2.586368 1.481427 17 C 5.716861 5.738405 4.980421 3.819995 2.454096 18 C 6.261065 5.853393 5.294531 4.365569 2.817837 19 C 5.704927 4.907197 4.481120 3.867742 2.423444 20 C 4.782421 3.852322 3.153288 2.666035 1.471745 21 C 5.471576 4.789673 2.596767 1.469710 1.577358 22 C 6.610545 6.175759 3.881259 2.616001 2.671820 23 C 8.507121 8.406368 6.082127 4.783869 4.869884 24 C 8.797286 8.378402 6.037016 4.829445 4.722904 25 C 10.196241 9.648311 7.316588 6.184803 5.963651 26 C 11.282801 10.874432 8.502463 7.332025 7.178463 27 C 12.574580 12.065850 9.706721 8.583207 8.357152 28 C 12.881181 12.164778 9.877787 8.846277 8.505129 29 C 11.952395 11.092086 8.887286 7.932191 7.518692 30 C 10.587292 9.787426 7.557499 6.560816 6.186076 31 C 14.280104 13.503422 11.240102 10.244280 9.867126 32 H 1.080355 3.137474 4.463972 4.873778 5.391574 33 H 3.152770 1.080372 2.872420 4.072039 4.445625 34 H 5.138655 5.500317 4.171087 2.766558 2.224155 35 H 7.323297 6.900844 6.326371 5.359049 3.800846 36 H 5.939383 4.879090 2.758608 2.181423 2.210487 37 H 9.279955 9.329141 7.023052 5.722464 5.843475 38 H 11.212697 10.992934 8.606601 7.387138 7.346642 39 H 13.428542 13.008439 10.625907 9.478754 9.294069 40 H 12.381021 11.369740 9.269433 8.414288 7.924127 41 H 9.909870 8.972030 6.838754 5.934325 5.485680 42 H 4.145093 2.665499 1.087021 2.177646 2.912366 43 H 3.901953 3.166175 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759156 2.369408 1.346167 0.000000 20 C 2.442393 2.733633 2.358310 1.332825 0.000000 21 C 2.635639 3.735151 4.064133 3.638584 2.650391 22 C 3.088364 4.139084 4.661251 4.591753 3.875073 23 C 4.716081 5.576941 6.322585 6.625195 6.135185 24 C 4.820100 5.567354 6.005870 6.185863 5.769739 25 C 6.075315 6.647340 6.897886 7.102195 6.835448 26 C 7.137119 7.689812 8.054219 8.375377 8.134581 27 C 8.345646 8.795386 9.026507 9.347177 9.197934 28 C 8.632279 8.989423 8.994987 9.218596 9.148836 29 C 7.789027 8.126818 7.985769 8.088133 8.025011 30 C 6.479290 6.917532 6.872466 6.948662 6.786171 31 C 9.998258 10.283526 10.205759 10.433508 10.432287 32 H 5.543542 6.153908 6.823973 6.425021 5.615820 33 H 5.554531 6.156405 6.029337 4.912842 3.903076 34 H 1.082996 2.110159 3.400585 3.841908 3.432889 35 H 3.304212 2.190196 1.088596 2.162450 3.331260 36 H 3.477743 4.391173 4.382857 3.706797 2.727255 37 H 5.538717 6.343049 7.178236 7.586874 7.140650 38 H 7.180092 7.801580 8.349875 8.741133 8.442076 39 H 9.202436 9.649222 9.952413 10.335057 10.190217 40 H 8.292365 8.546739 8.225848 8.240680 8.248855 41 H 5.942019 6.362090 6.168134 6.101391 5.931933 42 H 4.316165 5.255649 5.274903 4.260163 2.958723 43 H 4.670123 5.864180 6.283159 5.524244 4.197146 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613880 2.216947 1.368230 0.000000 25 C 4.865890 3.587799 2.539920 1.475238 0.000000 26 C 6.101135 4.723532 3.020196 2.507346 1.401435 27 C 7.285841 5.975336 4.404327 3.778570 2.422152 28 C 7.450689 6.306145 5.207819 4.267557 2.792428 29 C 6.488082 5.517788 4.956000 3.765228 2.422362 30 C 5.126161 4.131384 3.775034 2.485998 1.400788 31 C 8.831464 7.726741 6.621628 5.705492 4.230375 32 H 6.296897 7.325061 9.051822 9.462797 10.891224 33 H 5.004980 6.456941 8.791574 8.601676 9.775856 34 H 2.958132 3.053637 4.256823 4.663231 6.006556 35 H 4.883029 5.287809 6.704102 6.300499 7.007213 36 H 1.085502 2.132786 4.487669 3.915030 4.949397 37 H 4.931486 3.482850 1.080120 2.213148 2.946131 38 H 6.298774 4.843960 2.718294 2.735405 2.162881 39 H 8.231346 6.870264 5.065250 4.654260 3.406316 40 H 6.949013 6.155081 5.899675 4.635165 3.406708 41 H 4.468475 3.732836 4.043503 2.677253 2.147343 42 H 2.751390 4.143577 6.476897 6.201939 7.348840 43 H 3.087863 4.117732 6.093352 6.142535 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721585 2.455538 1.437947 2.455450 3.722541 32 H 11.914593 13.233865 13.614328 12.740372 11.365453 33 H 11.060198 12.182115 12.161566 11.015164 9.765917 34 H 6.922368 8.202353 8.661252 7.960854 6.634286 35 H 8.106245 8.962452 8.855187 7.870277 6.884460 36 H 6.273938 7.337940 7.316707 6.226643 4.934854 37 H 2.908703 4.244481 5.284223 5.315806 4.317777 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616918 9.731631 9.749162 8.657173 7.387698 43 H 8.526315 9.742055 9.984980 9.069862 7.752573 31 32 33 34 35 31 C 0.000000 32 H 15.026669 0.000000 33 H 13.451796 4.168976 0.000000 34 H 10.057334 5.527618 6.131658 0.000000 35 H 9.979641 7.853132 7.020175 4.186053 0.000000 36 H 8.635848 6.862491 4.858612 3.969158 5.131838 37 H 6.626491 9.746363 9.768484 4.951598 7.502015 38 H 4.586216 11.770002 11.276541 6.804403 8.461594 39 H 2.674241 14.047492 13.163672 8.978511 9.868107 40 H 2.674212 13.214416 11.194979 8.584217 8.049014 41 H 4.599807 10.737237 8.879306 6.247403 6.224231 42 H 11.057763 5.194286 2.568192 4.800130 6.248898 43 H 11.347480 4.809830 3.514345 4.755722 7.300272 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627828 2.240290 0.000000 39 H 8.339366 4.694277 2.459221 0.000000 40 H 6.545364 6.338974 4.959201 4.302044 0.000000 41 H 4.125807 4.793313 4.296659 4.958208 2.482234 42 H 2.485718 7.482163 8.852150 10.702929 8.919375 43 H 3.242398 6.968710 8.564171 10.616263 9.503335 41 42 43 41 H 0.000000 42 H 6.563734 0.000000 43 H 7.116026 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421257142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000012 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3258 3166. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000617 -0.000000034 -0.000001193 2 9 0.000000848 0.000001770 0.000000017 3 9 0.000000466 0.000002019 0.000000756 4 8 0.000000361 0.000000274 -0.000001178 5 1 -0.000000047 0.000001480 -0.000000799 6 7 0.000000194 0.000002398 0.000001342 7 7 0.000000639 0.000001631 -0.000000944 8 7 0.000000511 0.000002057 0.000000809 9 7 -0.000000518 -0.000000679 0.000000043 10 7 -0.000000556 -0.000003528 0.000000684 11 6 -0.000000148 0.000001908 -0.000001193 12 6 0.000000695 0.000002282 -0.000000151 13 6 0.000000865 0.000000853 -0.000000408 14 6 -0.000000180 0.000002105 0.000000002 15 6 0.000000161 -0.000000359 -0.000001308 16 6 0.000000467 0.000001234 0.000000103 17 6 -0.000000968 0.000000831 0.000000096 18 6 0.000000531 0.000001129 0.000000645 19 6 0.000000447 0.000001791 0.000001061 20 6 -0.000000383 0.000000722 0.000001953 21 6 0.000000500 0.000000309 0.000000496 22 6 0.000000298 -0.000000416 -0.000000373 23 6 0.000000044 -0.000001263 -0.000001335 24 6 0.000000008 -0.000000885 -0.000000358 25 6 -0.000000279 -0.000001665 -0.000000254 26 6 -0.000000644 -0.000001978 0.000000011 27 6 -0.000000398 -0.000002800 -0.000000702 28 6 -0.000000478 -0.000002196 0.000000600 29 6 -0.000000322 -0.000002569 0.000000423 30 6 -0.000000308 -0.000001196 0.000000652 31 6 -0.000000577 -0.000003617 -0.000000084 32 1 0.000000401 0.000002573 -0.000000657 33 1 0.000000402 0.000001775 0.000000969 34 1 0.000000130 0.000000909 -0.000000481 35 1 0.000000106 0.000000941 0.000000987 36 1 0.000000003 0.000000027 0.000000521 37 1 -0.000000198 -0.000000791 -0.000001432 38 1 -0.000000410 -0.000001640 -0.000000909 39 1 -0.000000541 -0.000002752 -0.000000632 40 1 -0.000000380 -0.000002355 0.000001161 41 1 -0.000000262 -0.000001594 0.000000695 42 1 0.000000155 0.000000594 0.000000629 43 1 -0.000000019 0.000000702 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000987 RMS 0.000000280 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 40 41 42 43 44 45 46 47 48 49 51 65 69 81 83 84 86 87 88 89 92 93 DE= 2.50D-11 DEPred=-3.83D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00093 0.00209 0.00262 0.00630 Eigenvalues --- 0.00967 0.01118 0.01349 0.01592 0.01666 Eigenvalues --- 0.01720 0.01841 0.01853 0.01965 0.02024 Eigenvalues --- 0.02080 0.02100 0.02121 0.02149 0.02177 Eigenvalues --- 0.02186 0.02192 0.02206 0.02269 0.02349 Eigenvalues --- 0.02515 0.02521 0.02572 0.02635 0.02654 Eigenvalues --- 0.03117 0.03594 0.03972 0.05213 0.05619 Eigenvalues --- 0.05698 0.05953 0.06607 0.06732 0.07349 Eigenvalues --- 0.07704 0.08182 0.09059 0.09858 0.11702 Eigenvalues --- 0.12366 0.13178 0.14216 0.15087 0.15262 Eigenvalues --- 0.15800 0.15927 0.15982 0.15993 0.16022 Eigenvalues --- 0.16261 0.17063 0.17705 0.19316 0.20787 Eigenvalues --- 0.21773 0.22048 0.22684 0.22867 0.23249 Eigenvalues --- 0.23518 0.23914 0.24069 0.24498 0.24746 Eigenvalues --- 0.25431 0.25903 0.27578 0.27669 0.28083 Eigenvalues --- 0.29867 0.30321 0.30807 0.31509 0.32266 Eigenvalues --- 0.32945 0.33255 0.34254 0.34546 0.34941 Eigenvalues --- 0.35009 0.35251 0.35313 0.35395 0.35444 Eigenvalues --- 0.35475 0.35585 0.35694 0.35940 0.36046 Eigenvalues --- 0.36453 0.37640 0.39099 0.39354 0.42385 Eigenvalues --- 0.42994 0.43270 0.45238 0.45915 0.45987 Eigenvalues --- 0.46702 0.47028 0.47559 0.48455 0.49446 Eigenvalues --- 0.49862 0.51804 0.51975 0.52147 0.53781 Eigenvalues --- 0.54660 0.55898 0.56919 0.59316 0.60627 Eigenvalues --- 0.63284 0.68458 1.29338 Eigenvalue 1 is 7.68D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49990 0.49431 0.48450 0.47891 0.06191 D83 D90 D4 D99 D84 1 0.05956 0.05635 -0.05258 -0.04864 0.04479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.17554745D-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= 1.00000000D-04 Quartic linear search produced a step of -0.52767. Iteration 1 RMS(Cart)= 0.00079749 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53574 -0.00000 -0.00000 -0.00001 -0.00001 2.53572 R4 2.54982 0.00000 0.00000 0.00001 0.00001 2.54983 R5 1.84804 -0.00000 -0.00000 0.00001 0.00001 1.84805 R6 2.60627 0.00000 0.00000 0.00001 0.00001 2.60628 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56108 R8 2.49874 -0.00000 -0.00000 -0.00001 -0.00001 2.49873 R9 2.55184 0.00000 0.00000 0.00001 0.00001 2.55185 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53399 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00001 0.00001 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 0.00000 -0.00000 -0.00002 -0.00002 2.95000 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00001 2.79949 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00001 0.00003 0.00004 2.98082 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74561 R29 2.54389 0.00000 0.00000 0.00000 0.00001 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00000 0.00001 2.51868 R32 2.79271 0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00001 0.00001 2.58559 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00001 0.00001 2.78781 R37 2.64833 0.00000 0.00000 0.00000 0.00001 2.64833 R38 2.64711 0.00000 0.00000 0.00001 0.00001 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00001 -0.00001 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00001 -0.00001 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 0.00000 0.00000 1.55368 A2 1.87030 -0.00000 -0.00000 -0.00001 -0.00001 1.87029 A3 1.79478 0.00000 0.00000 0.00002 0.00002 1.79480 A4 1.79501 0.00000 0.00000 0.00001 0.00001 1.79502 A5 1.91220 -0.00000 -0.00000 -0.00001 -0.00001 1.91220 A6 2.09747 -0.00000 -0.00000 0.00000 0.00000 2.09747 A7 2.27349 0.00000 0.00000 0.00000 0.00001 2.27350 A8 1.94956 0.00000 0.00000 0.00001 0.00001 1.94957 A9 1.99857 -0.00000 -0.00000 -0.00002 -0.00002 1.99855 A10 2.15963 0.00000 0.00000 0.00001 0.00001 2.15964 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00001 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00001 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92405 -0.00000 -0.00000 -0.00001 -0.00002 1.92403 A16 1.88822 0.00000 0.00000 0.00001 0.00001 1.88823 A17 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 -0.00001 -0.00001 1.96320 A19 1.87323 0.00000 -0.00000 0.00001 0.00001 1.87324 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97951 -0.00000 -0.00000 -0.00001 -0.00001 1.97949 A22 2.00568 -0.00000 -0.00000 -0.00001 -0.00001 2.00568 A23 2.00206 0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10860 0.00000 0.00000 0.00002 0.00002 2.10862 A26 2.03184 -0.00000 0.00000 0.00002 0.00002 2.03186 A27 2.14730 0.00000 0.00000 0.00004 0.00004 2.14734 A28 1.94764 -0.00000 0.00000 0.00001 0.00001 1.94765 A29 2.07649 0.00000 0.00000 -0.00002 -0.00002 2.07647 A30 2.10663 -0.00000 -0.00001 -0.00005 -0.00006 2.10657 A31 2.10008 0.00000 -0.00000 -0.00000 -0.00001 2.10007 A32 2.08541 -0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00001 0.00001 2.10964 A35 2.07425 -0.00000 -0.00000 -0.00001 -0.00001 2.07424 A36 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01781 0.00000 0.00000 0.00002 0.00003 2.01784 A38 2.06518 -0.00000 -0.00000 -0.00002 -0.00002 2.06516 A39 2.18079 0.00000 -0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 -0.00000 -0.00001 -0.00002 -0.00003 2.15294 A41 2.06056 0.00000 -0.00000 0.00001 0.00001 2.06057 A42 2.12883 -0.00000 -0.00000 -0.00002 -0.00002 2.12881 A43 2.08531 0.00000 0.00000 0.00001 0.00001 2.08532 A44 2.18385 -0.00000 0.00000 0.00002 0.00002 2.18388 A45 2.03210 0.00000 0.00000 0.00001 0.00001 2.03211 A46 2.12829 -0.00000 -0.00000 -0.00003 -0.00003 2.12826 A47 1.93502 0.00000 -0.00000 0.00000 0.00000 1.93502 A48 1.94959 -0.00000 -0.00000 -0.00000 -0.00000 1.94958 A49 1.99285 -0.00000 -0.00000 -0.00001 -0.00001 1.99285 A50 2.19237 0.00000 0.00000 0.00001 0.00001 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93216 A53 2.09989 -0.00000 0.00000 -0.00003 -0.00003 2.09987 A54 2.25114 -0.00000 -0.00000 0.00002 0.00002 2.25116 A55 1.99649 -0.00000 -0.00000 -0.00001 -0.00001 1.99647 A56 2.07837 -0.00000 -0.00000 -0.00001 -0.00001 2.07835 A57 2.20832 0.00000 0.00000 0.00003 0.00003 2.20835 A58 2.11660 0.00000 0.00000 0.00002 0.00002 2.11662 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07912 -0.00000 -0.00000 -0.00001 -0.00002 2.07911 A61 2.10662 0.00000 0.00000 0.00001 0.00001 2.10663 A62 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A63 2.07525 -0.00000 -0.00000 -0.00002 -0.00002 2.07523 A64 2.08711 0.00000 -0.00000 0.00001 0.00001 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00001 -0.00001 2.09382 A67 2.10002 0.00000 0.00000 -0.00001 -0.00001 2.10001 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09227 0.00000 0.00000 0.00001 0.00001 2.09228 A70 2.08729 0.00000 0.00000 0.00001 0.00001 2.08730 A71 2.09338 -0.00000 -0.00000 -0.00001 -0.00001 2.09337 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00001 -0.00001 2.07834 A75 2.09864 0.00000 0.00000 0.00000 0.00001 2.09865 A76 3.14169 0.00000 0.00000 -0.00002 -0.00002 3.14167 A77 3.14164 0.00000 0.00000 0.00001 0.00001 3.14165 D1 0.00858 -0.00000 -0.00000 -0.00002 -0.00002 0.00855 D2 3.13760 0.00000 0.00000 0.00002 0.00002 3.13762 D3 -0.00895 0.00000 0.00000 0.00003 0.00003 -0.00892 D4 3.13219 -0.00000 -0.00000 0.00015 0.00015 3.13234 D5 -0.89828 -0.00000 -0.00000 -0.00009 -0.00009 -0.89837 D6 1.64394 0.00000 -0.00001 -0.00012 -0.00013 1.64381 D7 2.86347 -0.00000 -0.00001 -0.00010 -0.00011 2.86336 D8 -0.00672 -0.00000 -0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 0.00000 0.00001 0.00001 3.13459 D10 0.00549 -0.00000 -0.00000 -0.00001 -0.00001 0.00548 D11 -3.13144 -0.00000 -0.00000 0.00001 0.00001 -3.13143 D12 -0.00131 -0.00000 -0.00000 -0.00001 -0.00001 -0.00133 D13 3.13372 -0.00000 -0.00001 0.00000 -0.00000 3.13372 D14 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00281 0.00000 0.00000 0.00001 0.00001 -0.00279 D17 3.13436 0.00000 0.00000 -0.00000 -0.00000 3.13436 D18 -3.13697 0.00000 0.00001 -0.00000 0.00000 -3.13697 D19 0.00020 0.00000 0.00001 -0.00002 -0.00001 0.00019 D20 -0.82721 0.00000 -0.00001 0.00001 0.00000 -0.82720 D21 -2.98055 -0.00000 -0.00001 0.00002 0.00001 -2.98053 D22 1.22568 -0.00000 -0.00001 0.00002 0.00000 1.22568 D23 2.30629 0.00000 -0.00002 0.00003 0.00001 2.30630 D24 0.15294 -0.00000 -0.00002 0.00004 0.00002 0.15297 D25 -1.92401 -0.00000 -0.00002 0.00003 0.00002 -1.92400 D26 -0.00563 0.00000 0.00000 0.00000 0.00001 -0.00562 D27 -3.13540 -0.00000 -0.00000 -0.00003 -0.00004 -3.13543 D28 -0.00156 -0.00000 -0.00000 0.00002 0.00002 -0.00154 D29 -3.13791 0.00000 0.00000 -0.00001 -0.00001 -3.13792 D30 1.20809 -0.00000 0.00000 -0.00003 -0.00003 1.20806 D31 -1.29145 -0.00000 0.00001 0.00001 0.00001 -1.29143 D32 -2.59554 -0.00000 0.00000 -0.00002 -0.00002 -2.59556 D33 -2.96606 -0.00000 0.00000 -0.00003 -0.00003 -2.96609 D34 0.81759 0.00000 0.00001 0.00000 0.00001 0.81760 D35 -0.48650 -0.00000 0.00000 -0.00003 -0.00003 -0.48653 D36 -0.86381 -0.00000 0.00000 -0.00003 -0.00003 -0.86384 D37 2.91984 0.00000 0.00001 0.00000 0.00001 2.91985 D38 1.61574 -0.00000 0.00000 -0.00003 -0.00002 1.61572 D39 -0.03983 0.00000 -0.00000 0.00004 0.00004 -0.03979 D40 -2.56004 -0.00000 -0.00001 -0.00008 -0.00009 -2.56013 D41 2.45084 -0.00000 -0.00001 0.00000 -0.00000 2.45084 D42 -0.06937 -0.00000 -0.00002 -0.00011 -0.00013 -0.06950 D43 0.07408 -0.00000 -0.00000 -0.00005 -0.00005 0.07403 D44 2.66963 -0.00000 0.00000 0.00000 0.00001 2.66964 D45 -2.39756 0.00000 -0.00000 -0.00005 -0.00005 -2.39762 D46 0.19799 0.00000 0.00000 0.00000 0.00001 0.19800 D47 -2.86956 -0.00000 -0.00001 -0.00010 -0.00011 -2.86967 D48 0.28714 -0.00000 -0.00001 -0.00007 -0.00008 0.28707 D49 -0.28056 0.00000 0.00001 0.00001 0.00002 -0.28054 D50 2.87614 0.00000 0.00001 0.00004 0.00005 2.87619 D51 2.30014 -0.00000 -0.00000 -0.00010 -0.00011 2.30003 D52 -0.82635 -0.00000 -0.00000 -0.00007 -0.00007 -0.82642 D53 0.06116 0.00000 0.00000 0.00012 0.00013 0.06129 D54 3.06600 0.00000 0.00001 0.00012 0.00013 3.06613 D55 -2.48517 -0.00000 -0.00001 0.00001 0.00000 -2.48517 D56 0.51966 -0.00000 -0.00001 0.00000 -0.00000 0.51966 D57 1.22831 0.00000 -0.00000 0.00011 0.00011 1.22842 D58 -2.05004 0.00000 0.00000 0.00011 0.00011 -2.04993 D59 -0.20680 -0.00000 -0.00000 0.00000 0.00000 -0.20679 D60 -2.55869 -0.00000 0.00000 0.00003 0.00004 -2.55865 D61 2.32189 -0.00000 -0.00001 -0.00010 -0.00011 2.32178 D62 -0.03000 -0.00000 -0.00001 -0.00007 -0.00008 -0.03007 D63 3.13389 -0.00000 -0.00000 0.00001 0.00001 3.13389 D64 -0.21011 -0.00000 -0.00000 0.00001 0.00001 -0.21010 D65 -0.02292 -0.00000 -0.00000 -0.00003 -0.00003 -0.02295 D66 2.91627 -0.00000 -0.00000 -0.00002 -0.00002 2.91624 D67 -2.83402 -0.00000 -0.00000 -0.00003 -0.00004 -2.83406 D68 0.50739 -0.00000 -0.00001 -0.00005 -0.00006 0.50733 D69 0.50585 -0.00000 -0.00000 -0.00004 -0.00004 0.50581 D70 -2.43592 -0.00000 -0.00001 -0.00005 -0.00006 -2.43598 D71 -0.27011 0.00000 0.00001 0.00006 0.00006 -0.27005 D72 2.65666 0.00000 0.00001 0.00007 0.00008 2.65674 D73 2.74734 0.00000 0.00000 -0.00004 -0.00004 2.74731 D74 -0.25195 -0.00000 -0.00000 -0.00004 -0.00004 -0.25199 D75 -0.11175 -0.00000 -0.00002 0.00004 0.00003 -0.11173 D76 3.01657 0.00000 -0.00001 0.00009 0.00008 3.01665 D77 1.20789 -0.00000 -0.00002 0.00002 -0.00000 1.20789 D78 -1.94698 -0.00000 -0.00001 0.00006 0.00005 -1.94693 D79 -2.72916 -0.00000 -0.00002 -0.00001 -0.00003 -2.72920 D80 0.39916 -0.00000 -0.00002 0.00003 0.00002 0.39917 D81 0.00798 -0.00000 -0.00000 -0.00004 -0.00004 0.00794 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13311 0.00000 0.00000 -0.00016 -0.00016 -3.13328 D84 0.00278 -0.00000 -0.00000 -0.00013 -0.00013 0.00265 D85 -3.06497 -0.00000 0.00000 -0.00135 -0.00135 -3.06632 D86 0.07795 -0.00000 0.00000 -0.00133 -0.00133 0.07663 D87 0.08256 0.00000 0.00001 -0.00139 -0.00138 0.08118 D88 -3.05770 0.00000 0.00001 -0.00137 -0.00136 -3.05906 D89 -3.13571 0.00000 0.00000 -0.00005 -0.00005 -3.13576 D90 0.01117 0.00000 0.00000 -0.00015 -0.00015 0.01102 D91 0.00456 -0.00000 0.00000 -0.00007 -0.00007 0.00448 D92 -3.13175 -0.00000 0.00000 -0.00017 -0.00017 -3.13192 D93 3.13675 -0.00000 -0.00000 0.00004 0.00004 3.13680 D94 -0.00377 -0.00000 -0.00000 0.00003 0.00003 -0.00374 D95 -0.00353 0.00000 -0.00000 0.00006 0.00006 -0.00347 D96 3.13913 0.00000 -0.00000 0.00005 0.00005 3.13917 D97 -0.00232 0.00000 -0.00000 0.00004 0.00004 -0.00229 D98 -3.14138 -0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D99 3.13406 0.00000 0.00000 0.00014 0.00014 3.13419 D100 -0.00500 0.00000 -0.00000 0.00009 0.00009 -0.00491 D101 -0.00098 -0.00000 -0.00000 0.00001 0.00001 -0.00097 D102 -3.14109 -0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D103 3.13809 -0.00000 -0.00000 0.00006 0.00006 3.13815 D104 -0.00201 -0.00000 -0.00000 0.00003 0.00003 -0.00198 D105 0.00198 0.00000 0.00000 -0.00002 -0.00002 0.00196 D106 -3.14074 0.00000 0.00000 -0.00002 -0.00002 -3.14076 D107 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00001 -0.00001 0.00029 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 -0.00002 -0.00002 -3.14017 D112 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004584 0.000006 NO RMS Displacement 0.000797 0.000004 NO Predicted change in Energy=-4.888972D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649880 5.299801 7.298138 2 9 0 -1.112109 7.918255 3.844218 3 9 0 3.887565 9.620694 3.884512 4 8 0 3.116241 5.624293 4.903928 5 1 0 3.257467 5.387636 3.965617 6 7 0 5.253882 7.459030 0.949291 7 7 0 4.347971 6.054660 2.457131 8 7 0 4.950365 7.089620 3.081234 9 7 0 2.054803 7.542587 8.479378 10 7 0 -0.391182 9.414741 15.445885 11 6 0 4.553231 6.322109 1.180049 12 6 0 5.482017 7.916111 2.168896 13 6 0 4.939701 7.174200 4.533686 14 6 0 3.540384 6.926922 5.063322 15 6 0 2.419370 8.004844 4.927818 16 6 0 1.063727 7.507845 4.596394 17 6 0 0.116740 8.357930 4.155943 18 6 0 0.344413 9.789349 4.256796 19 6 0 1.631803 10.179077 4.202847 20 6 0 2.657709 9.343949 4.365662 21 6 0 3.076319 7.577568 6.296752 22 6 0 2.297599 6.917350 7.365260 23 6 0 1.011730 5.521603 8.873398 24 6 0 1.324936 6.764701 9.351595 25 6 0 0.953838 7.318442 10.667649 26 6 0 0.290384 6.538305 11.624332 27 6 0 -0.058720 7.072568 12.854225 28 6 0 0.257842 8.405460 13.143879 29 6 0 0.923399 9.194582 12.199652 30 6 0 1.266846 8.649579 10.971493 31 6 0 -0.101703 8.964478 14.418988 32 1 0 4.184495 5.675204 0.397286 33 1 0 6.010201 8.819705 2.436743 34 1 0 0.835166 6.457011 4.724417 35 1 0 -0.487603 10.424950 4.554800 36 1 0 3.703332 8.371941 6.689359 37 1 0 0.449097 4.732218 9.349815 38 1 0 0.046036 5.502811 11.414289 39 1 0 -0.571701 6.465354 13.591345 40 1 0 1.166184 10.225702 12.430729 41 1 0 1.781744 9.251338 10.232274 42 1 0 5.326139 8.149145 4.819623 43 1 0 5.585462 6.392329 4.942350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139499 0.000000 3 F 5.943921 5.281729 0.000000 4 O 2.826261 4.925870 4.195876 0.000000 5 H 3.701047 5.050937 4.280465 0.977946 0.000000 6 N 7.613078 7.008375 3.892960 4.855401 4.168281 7 N 5.593287 5.933756 3.868589 2.772938 1.977284 8 N 5.646143 6.166227 2.860268 2.972105 2.558278 9 N 2.566979 5.626293 5.365663 4.194085 5.144342 10 N 9.353312 11.719979 12.329454 11.738926 12.701448 11 C 6.848765 6.460770 4.317163 4.052056 3.211174 12 C 6.916609 6.803616 2.896760 4.281323 3.817069 13 C 4.688122 6.136235 2.741122 2.421631 2.518814 14 C 3.349020 4.910666 2.960833 1.379184 1.911649 15 C 3.678015 3.695000 2.419722 2.480570 2.911704 16 C 3.538143 2.338475 3.597911 2.802706 3.115391 17 C 4.645004 1.341848 3.985896 4.126653 4.327013 18 C 5.577638 2.406796 3.566646 5.044750 5.286374 19 C 5.778277 3.573372 2.345547 4.841604 5.065271 20 C 5.096104 4.063993 1.349310 3.786268 4.021463 21 C 2.868053 4.865585 3.263646 2.399341 3.203561 22 C 1.743706 5.002565 4.685261 2.898332 3.849538 23 C 1.714023 5.962155 7.068377 4.494019 5.398851 24 C 2.543266 6.131972 6.679278 4.928595 5.885553 25 C 3.989109 7.154519 7.740676 6.384874 7.345199 26 C 4.700859 8.025051 9.074451 7.347430 8.293584 27 C 6.077180 9.110711 10.125308 8.682460 9.635530 28 C 6.764287 9.412643 10.019359 9.154351 10.116596 29 C 6.302534 8.693998 8.837953 8.413271 9.366966 30 C 4.986107 7.549326 7.618171 7.027657 7.980297 31 C 8.197829 10.674328 11.283619 10.585291 11.547761 32 H 7.361179 6.705716 5.274069 4.631801 3.697981 33 H 7.418578 7.315798 2.691320 4.967159 4.657693 34 H 2.937165 2.588795 4.475652 2.434943 2.754430 35 H 6.193698 2.679264 4.498689 6.012977 6.304540 36 H 3.745040 5.611518 3.075791 3.328966 4.064929 37 H 2.444055 6.549793 8.098752 5.260738 6.107872 38 H 4.422242 8.030046 9.402757 7.199008 8.112291 39 H 6.774834 9.869622 11.138394 9.475205 10.415307 40 H 7.130354 9.178404 8.989426 9.034845 9.971884 41 H 4.923534 7.138540 6.698133 6.582371 7.508458 42 H 5.270359 6.515808 2.260394 3.356432 3.554527 43 H 4.715099 6.956421 3.797922 2.586195 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184895 1.350379 0.000000 9 N 8.181889 6.613623 6.142428 0.000000 10 N 15.679375 14.228754 13.668318 7.617088 0.000000 11 C 1.355267 1.320833 2.088370 7.811012 15.411868 12 C 1.322272 2.198668 1.340933 7.190793 14.595164 13 C 3.609394 2.432199 1.454952 4.901717 12.349673 14 C 4.488258 2.864484 2.437866 3.775637 11.377349 15 C 4.915389 3.691478 3.263961 3.600024 10.978012 16 C 5.555280 4.180245 4.192442 4.007619 11.111457 17 C 6.122161 5.108260 5.111510 4.807595 11.350667 18 C 6.361828 5.763260 5.466743 5.079722 11.219499 19 C 5.577072 5.237929 4.670719 5.041699 11.449130 20 C 4.686643 4.161597 3.462372 4.531122 11.492263 21 C 5.775047 4.321924 3.753624 2.410099 9.955171 22 C 7.085032 5.388691 5.041798 1.300435 8.874853 23 C 9.194615 7.251422 7.177791 2.308166 7.766742 24 C 9.301474 7.561516 7.250292 1.377888 6.863538 25 C 10.628105 8.973845 8.577779 2.459857 5.388422 26 C 11.808495 10.036708 9.746995 3.743326 4.831427 27 C 13.042260 11.338193 10.981920 4.881309 3.508990 28 C 13.212272 11.681695 11.180699 5.072592 2.595980 29 C 12.179321 10.793680 10.187879 4.224879 3.509220 30 C 10.851654 9.419198 8.846354 2.838475 4.832672 31 C 14.573311 13.090174 12.553213 6.476979 1.158038 32 H 2.151820 2.100874 3.129010 8.564048 16.167291 33 H 2.153130 3.226283 2.128807 7.334143 14.511015 34 H 5.897513 4.200270 4.476059 4.094597 11.189369 35 H 7.400069 6.847073 6.547313 5.493101 10.938261 36 H 6.015480 4.867967 4.027159 2.570923 9.722614 37 H 10.054365 8.028646 8.069316 3.351734 7.732669 38 H 11.851777 9.951977 9.798480 4.099943 5.634548 39 H 13.955154 12.179595 11.888875 5.847320 3.488666 40 H 12.497486 11.269162 10.562580 4.858181 3.489157 41 H 10.071836 8.789603 8.114836 2.463135 5.650668 42 H 3.932041 3.305306 2.070217 4.946045 12.132887 43 H 4.146362 2.796733 2.086460 5.128276 12.457106 11 12 13 14 15 11 C 0.000000 12 C 2.093156 0.000000 13 C 3.481709 2.537079 0.000000 14 C 4.058505 3.623001 1.516492 0.000000 15 C 4.629334 4.123025 2.682793 1.561073 0.000000 16 C 5.025338 5.057738 3.890813 2.586373 1.481424 17 C 5.716902 5.738445 4.980448 3.820008 2.454092 18 C 6.261172 5.853488 5.294558 4.365570 2.817831 19 C 5.705108 4.907353 4.481175 3.867765 2.423455 20 C 4.782536 3.852430 3.153336 2.666057 1.471743 21 C 5.471571 4.789696 2.596786 1.469709 1.577380 22 C 6.610524 6.175779 3.881300 2.616013 2.671815 23 C 8.507094 8.406395 6.082198 4.783899 4.869860 24 C 8.797269 8.378439 6.037090 4.829473 4.722874 25 C 10.196218 9.648338 7.316653 6.184820 5.963606 26 C 11.282804 10.874589 8.502810 7.332147 7.178205 27 C 12.574564 12.065968 9.707003 8.583294 8.356913 28 C 12.881147 12.164774 9.877815 8.846274 8.505078 29 C 11.952340 11.091960 8.887050 7.932093 7.518842 30 C 10.587248 9.787306 7.557246 6.560717 6.186275 31 C 14.280057 13.503398 11.240109 10.244263 9.867067 32 H 1.080356 3.137487 4.463981 4.873763 5.391531 33 H 3.152781 1.080372 2.872426 4.072044 4.445619 34 H 5.138555 5.500262 4.171084 2.766564 2.224154 35 H 7.323404 6.900954 6.326409 5.359055 3.800861 36 H 5.939414 4.879149 2.758644 2.181428 2.210508 37 H 9.279911 9.329151 7.023097 5.722482 5.843467 38 H 11.212748 10.993234 8.607218 7.387377 7.346236 39 H 13.428541 13.008633 10.626344 9.478895 9.293720 40 H 12.380950 11.369514 9.269001 8.414123 7.924415 41 H 9.909808 8.971785 6.838209 5.934121 5.486125 42 H 4.145111 2.665513 1.087020 2.177645 2.912359 43 H 3.901966 3.166175 1.093314 2.117254 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346635 0.000000 18 C 2.416195 1.452916 0.000000 19 C 2.759179 2.369429 1.346170 0.000000 20 C 2.442395 2.733632 2.358299 1.332828 0.000000 21 C 2.635642 3.735122 4.064075 3.638532 2.650367 22 C 3.088324 4.138977 4.661101 4.591623 3.875003 23 C 4.715997 5.576751 6.322340 6.624998 6.135084 24 C 4.820003 5.567128 6.005572 6.185607 5.769604 25 C 6.075204 6.647074 6.897523 7.101868 6.835269 26 C 7.136525 7.688825 8.053124 8.374549 8.134136 27 C 8.345126 8.794490 9.025475 9.346368 9.197492 28 C 8.632188 8.989170 8.994604 9.218218 9.148619 29 C 7.789372 8.127235 7.986109 8.088261 8.025058 30 C 6.479715 6.918058 6.872927 6.948894 6.786284 31 C 9.998169 10.283274 10.205370 10.433112 10.432053 32 H 5.543489 6.153954 6.824092 6.425216 5.615939 33 H 5.554518 6.156441 6.029425 4.912981 3.903173 34 H 1.082997 2.110164 3.400585 3.841932 3.432896 35 H 3.304218 2.190180 1.088598 2.162454 3.331265 36 H 3.477741 4.391132 4.382779 3.706712 2.727214 37 H 5.538672 6.342914 7.178048 7.586721 7.140575 38 H 7.179105 7.800019 8.348242 8.739966 8.441464 39 H 9.201661 9.647933 9.950980 10.333975 10.189633 40 H 8.293012 8.547631 8.226718 8.241178 8.249087 41 H 5.942934 6.363350 6.169418 6.102226 5.932371 42 H 4.316162 5.255654 5.274906 4.260182 2.958742 43 H 4.670133 5.864209 6.283178 5.524286 4.197185 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889553 2.424056 0.000000 24 C 3.613885 2.216957 1.368233 0.000000 25 C 4.865883 3.587805 2.539945 1.475244 0.000000 26 C 6.101198 4.723588 3.020209 2.507367 1.401438 27 C 7.285873 5.975372 4.404355 3.778585 2.422156 28 C 7.450663 6.306149 5.207878 4.267576 2.792442 29 C 6.487992 5.517750 4.956062 3.765234 2.422367 30 C 5.126071 4.131342 3.775092 2.486003 1.400792 31 C 8.831425 7.726737 6.621684 5.705506 4.230383 32 H 6.296883 7.325023 9.051768 9.462754 10.891177 33 H 5.005021 6.456985 8.791628 8.601740 9.775910 34 H 2.958150 3.053633 4.256784 4.663188 6.006510 35 H 4.882983 5.287655 6.703813 6.300156 7.006788 36 H 1.085502 2.132783 4.487669 3.915034 4.949381 37 H 4.931481 3.482846 1.080119 2.213161 2.946185 38 H 6.298922 4.844078 2.718280 2.735445 2.162890 39 H 8.231413 6.870321 5.065268 4.654280 3.406321 40 H 6.948878 6.155020 5.899747 4.635170 3.406714 41 H 4.468307 3.732744 4.043562 2.677244 2.147339 42 H 2.751418 4.143627 6.476974 6.202022 7.348911 43 H 3.087878 4.117789 6.093465 6.142652 7.422174 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790612 2.428161 1.399016 0.000000 30 C 2.416021 2.790836 2.407685 1.386853 0.000000 31 C 3.721579 2.455536 1.437942 2.455450 3.722541 32 H 11.914513 13.233776 13.614277 12.740354 11.365449 33 H 11.060420 12.182291 12.161579 11.015012 9.765773 34 H 6.921866 8.201934 8.661242 7.961233 6.634732 35 H 8.104910 8.961187 8.854734 7.870737 6.885055 36 H 6.274105 7.338050 7.316649 6.226403 4.934594 37 H 2.908706 4.244527 5.284336 5.315941 4.317901 38 H 1.084468 2.132728 3.385516 3.875015 3.404202 39 H 2.148872 1.084068 2.156937 3.408932 3.874882 40 H 3.874816 3.409104 2.155678 1.084227 2.150271 41 H 3.394485 3.874141 3.393410 2.147220 1.083365 42 H 8.617291 9.731935 9.749183 8.656898 7.387408 43 H 8.526901 9.742550 9.985054 9.069503 7.752173 31 32 33 34 35 31 C 0.000000 32 H 15.026608 0.000000 33 H 13.451786 4.168989 0.000000 34 H 10.057327 5.527503 6.131620 0.000000 35 H 9.979184 7.853248 7.020287 4.186051 0.000000 36 H 8.635772 6.862513 4.858692 3.969173 5.131776 37 H 6.626607 9.746291 9.768521 4.951592 7.501785 38 H 4.586195 11.769915 11.276941 6.803500 8.459599 39 H 2.674231 14.047381 13.163949 8.977848 9.866337 40 H 2.674210 13.214423 11.194690 8.584862 8.050153 41 H 4.599808 10.737268 8.878990 6.248261 6.225834 42 H 11.057760 5.194304 2.568211 4.800127 6.248920 43 H 11.347531 4.809842 3.514346 4.755732 7.300297 36 37 38 39 40 36 H 0.000000 37 H 5.560185 0.000000 38 H 6.628173 2.240162 0.000000 39 H 8.339567 4.694291 2.459199 0.000000 40 H 6.544989 6.339133 4.959192 4.302033 0.000000 41 H 4.125298 4.793446 4.296661 4.958201 2.482238 42 H 2.485770 7.482217 8.852807 10.703400 8.918870 43 H 3.242424 6.968784 8.565189 10.617019 9.502662 41 42 43 41 H 0.000000 42 H 6.563106 0.000000 43 H 7.115159 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619130 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4442644420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.003090 0.001047 -0.000184 Rot= 1.000000 -0.000019 -0.000045 0.000067 Ang= -0.01 deg. B after Tr= 0.001057 -0.000766 0.000515 Rot= 1.000000 0.000015 -0.000006 -0.000042 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 777. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2992 1774. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3273 2676. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002479 -0.000001481 -0.000001559 2 9 -0.000002263 -0.000000604 -0.000000713 3 9 0.000000467 -0.000003461 0.000002269 4 8 -0.000001485 0.000002529 -0.000002361 5 1 0.000001449 0.000000594 0.000003061 6 7 0.000002964 0.000004664 -0.000007646 7 7 -0.000001155 0.000001637 0.000001468 8 7 -0.000000230 -0.000000849 -0.000004198 9 7 0.000002711 -0.000000181 0.000001085 10 7 -0.000000842 -0.000002253 0.000001725 11 6 0.000002709 0.000005261 0.000006515 12 6 -0.000003055 0.000001802 0.000002203 13 6 -0.000002702 0.000001261 0.000001958 14 6 -0.000000207 -0.000002935 -0.000000462 15 6 0.000001500 0.000005761 0.000005730 16 6 -0.000002695 0.000001863 -0.000000646 17 6 0.000005967 0.000001032 0.000000001 18 6 -0.000001576 0.000003955 0.000002486 19 6 -0.000001034 -0.000000232 -0.000000426 20 6 0.000003126 0.000000142 -0.000003130 21 6 -0.000001173 0.000000149 -0.000002254 22 6 -0.000001359 -0.000000826 0.000000474 23 6 -0.000000882 -0.000000120 0.000000149 24 6 -0.000001548 -0.000000646 -0.000001910 25 6 -0.000000373 -0.000000354 0.000000569 26 6 -0.000000012 -0.000003624 -0.000003645 27 6 -0.000001483 -0.000001635 0.000003119 28 6 0.000000299 -0.000004213 -0.000002873 29 6 0.000000209 0.000001022 0.000001424 30 6 0.000000081 -0.000004576 -0.000001149 31 6 -0.000001004 -0.000004304 0.000001723 32 1 0.000000666 0.000003793 -0.000000327 33 1 0.000000543 0.000001557 0.000000647 34 1 0.000000536 0.000001238 -0.000001490 35 1 0.000001170 0.000001021 0.000001559 36 1 -0.000000421 0.000000239 -0.000000222 37 1 -0.000000357 -0.000001081 -0.000001584 38 1 -0.000000060 -0.000002121 -0.000001634 39 1 -0.000000422 -0.000003034 -0.000001218 40 1 -0.000000389 -0.000002768 0.000000530 41 1 -0.000000460 -0.000000845 0.000001042 42 1 0.000000509 0.000001927 -0.000000210 43 1 -0.000000198 0.000000697 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007646 RMS 0.000002270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006494 RMS 0.000001680 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 2.31D-09 DEPred=-4.89D-10 R=-4.73D+00 Trust test=-4.73D+00 RLast= 2.79D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00167 0.00255 0.00297 0.00716 Eigenvalues --- 0.00843 0.01063 0.01255 0.01578 0.01625 Eigenvalues --- 0.01763 0.01842 0.01882 0.01966 0.02027 Eigenvalues --- 0.02088 0.02095 0.02119 0.02150 0.02174 Eigenvalues --- 0.02187 0.02196 0.02205 0.02274 0.02319 Eigenvalues --- 0.02517 0.02526 0.02566 0.02620 0.02663 Eigenvalues --- 0.03146 0.03411 0.03901 0.05258 0.05462 Eigenvalues --- 0.05689 0.05905 0.06412 0.06732 0.07431 Eigenvalues --- 0.07969 0.08287 0.09025 0.09742 0.11629 Eigenvalues --- 0.11932 0.13165 0.13827 0.15116 0.15215 Eigenvalues --- 0.15842 0.15945 0.15991 0.16022 0.16045 Eigenvalues --- 0.16295 0.17018 0.17527 0.19394 0.20797 Eigenvalues --- 0.21580 0.22099 0.22639 0.22747 0.23296 Eigenvalues --- 0.23550 0.23862 0.24056 0.24480 0.24759 Eigenvalues --- 0.25293 0.25857 0.27465 0.27481 0.27791 Eigenvalues --- 0.29506 0.29878 0.31220 0.31584 0.32450 Eigenvalues --- 0.33107 0.33150 0.34054 0.34578 0.34987 Eigenvalues --- 0.35029 0.35240 0.35320 0.35399 0.35446 Eigenvalues --- 0.35476 0.35607 0.35704 0.35941 0.36045 Eigenvalues --- 0.37020 0.37488 0.38498 0.39432 0.42376 Eigenvalues --- 0.42802 0.43426 0.44056 0.45884 0.46059 Eigenvalues --- 0.46753 0.47223 0.48071 0.48864 0.49314 Eigenvalues --- 0.50362 0.51683 0.51901 0.52143 0.53542 Eigenvalues --- 0.54082 0.55878 0.56944 0.59324 0.60870 Eigenvalues --- 0.63404 0.68512 1.29502 Eigenvalue 1 is 6.52D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50404 0.50288 0.47915 0.47798 0.06235 D92 D90 D4 D99 D77 1 0.06054 0.05937 -0.05137 -0.04685 -0.04087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.12332753D-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=T Rises=F RFO-DIIS coefs: 0.04706 0.95294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075403 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23903 -0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53572 0.00000 0.00001 -0.00000 0.00001 2.53573 R4 2.54983 -0.00000 -0.00001 0.00000 -0.00000 2.54982 R5 1.84805 -0.00000 -0.00001 -0.00000 -0.00001 1.84804 R6 2.60628 -0.00000 -0.00001 0.00000 -0.00001 2.60627 R7 2.56108 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49873 0.00000 0.00001 -0.00000 0.00000 2.49874 R9 2.55185 -0.00000 -0.00001 0.00000 -0.00001 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00001 0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95000 -0.00000 0.00002 -0.00001 0.00001 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00001 0.00000 0.00001 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98082 0.00000 -0.00004 0.00001 -0.00003 2.98079 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74561 0.00000 0.00000 0.00000 0.00001 2.74562 R29 2.54389 0.00000 -0.00001 -0.00000 -0.00001 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00001 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58559 -0.00000 -0.00001 0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78781 -0.00000 -0.00001 0.00000 -0.00001 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00001 0.00000 -0.00001 2.64711 R39 2.61845 0.00000 0.00001 -0.00000 0.00001 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64610 0.00000 -0.00000 0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00001 -0.00000 0.00001 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55368 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87029 0.00000 0.00001 0.00000 0.00001 1.87030 A3 1.79480 -0.00001 -0.00002 0.00000 -0.00001 1.79479 A4 1.79502 -0.00000 -0.00001 0.00000 -0.00001 1.79501 A5 1.91220 0.00000 0.00001 -0.00000 0.00001 1.91220 A6 2.09747 0.00000 -0.00000 -0.00000 -0.00001 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94957 -0.00000 -0.00001 -0.00000 -0.00001 1.94956 A9 1.99855 0.00001 0.00002 -0.00000 0.00001 1.99857 A10 2.15964 -0.00000 -0.00001 0.00000 -0.00001 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92403 0.00000 0.00001 -0.00000 0.00001 1.92404 A16 1.88823 -0.00000 -0.00001 0.00000 -0.00000 1.88822 A17 1.90418 0.00000 -0.00000 0.00000 -0.00000 1.90418 A18 1.96320 -0.00000 0.00001 0.00000 0.00001 1.96321 A19 1.87324 -0.00000 -0.00001 -0.00000 -0.00001 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97949 0.00000 0.00001 -0.00000 0.00001 1.97950 A22 2.00568 0.00000 0.00001 -0.00000 0.00001 2.00568 A23 2.00206 -0.00000 0.00000 -0.00000 0.00000 2.00206 A24 2.11731 -0.00001 0.00000 0.00000 0.00001 2.11732 A25 2.10862 -0.00000 -0.00002 0.00000 -0.00002 2.10861 A26 2.03186 0.00000 -0.00002 0.00001 -0.00001 2.03185 A27 2.14734 -0.00000 -0.00004 0.00001 -0.00003 2.14731 A28 1.94765 0.00000 -0.00001 0.00000 -0.00001 1.94764 A29 2.07647 0.00000 0.00002 0.00000 0.00002 2.07649 A30 2.10657 0.00000 0.00005 -0.00001 0.00004 2.10661 A31 2.10007 -0.00000 0.00000 -0.00000 0.00000 2.10008 A32 2.08542 0.00000 -0.00000 -0.00000 -0.00000 2.08541 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10964 -0.00000 -0.00001 0.00000 -0.00001 2.10963 A35 2.07424 0.00000 0.00001 -0.00000 0.00001 2.07425 A36 2.08177 0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01784 -0.00000 -0.00003 0.00000 -0.00003 2.01782 A38 2.06516 0.00000 0.00002 -0.00000 0.00002 2.06517 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15294 -0.00000 0.00002 -0.00000 0.00002 2.15296 A41 2.06057 -0.00001 -0.00001 -0.00000 -0.00001 2.06056 A42 2.12881 0.00001 0.00002 -0.00000 0.00002 2.12883 A43 2.08532 0.00000 -0.00001 0.00000 -0.00001 2.08531 A44 2.18388 0.00000 -0.00002 0.00000 -0.00002 2.18386 A45 2.03211 -0.00000 -0.00001 0.00000 -0.00000 2.03210 A46 2.12826 0.00000 0.00003 0.00000 0.00003 2.12828 A47 1.93502 -0.00000 -0.00000 -0.00000 -0.00000 1.93502 A48 1.94958 0.00000 0.00000 -0.00000 0.00000 1.94959 A49 1.99285 0.00000 0.00001 0.00000 0.00001 1.99285 A50 2.19238 -0.00000 -0.00001 0.00000 -0.00001 2.19238 A51 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A52 1.93216 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09987 -0.00000 0.00002 0.00000 0.00003 2.09989 A54 2.25116 0.00000 -0.00002 -0.00000 -0.00002 2.25114 A55 1.99647 0.00000 0.00001 -0.00000 0.00001 1.99648 A56 2.07835 0.00000 0.00001 -0.00000 0.00001 2.07836 A57 2.20835 -0.00000 -0.00003 0.00000 -0.00002 2.20832 A58 2.11662 -0.00000 -0.00002 0.00000 -0.00002 2.11660 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08747 A60 2.07911 0.00000 0.00001 -0.00000 0.00001 2.07912 A61 2.10663 -0.00000 -0.00001 0.00000 -0.00001 2.10662 A62 2.10131 -0.00000 -0.00001 -0.00000 -0.00001 2.10130 A63 2.07523 0.00000 0.00002 0.00000 0.00002 2.07525 A64 2.08711 -0.00000 -0.00001 -0.00000 -0.00001 2.08711 A65 2.10225 -0.00000 -0.00000 0.00000 -0.00000 2.10225 A66 2.09382 0.00000 0.00001 -0.00000 0.00001 2.09383 A67 2.10001 0.00000 0.00001 0.00000 0.00001 2.10003 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09228 -0.00000 -0.00001 0.00000 -0.00001 2.09227 A70 2.08730 -0.00000 -0.00001 -0.00000 -0.00001 2.08729 A71 2.09337 0.00000 0.00001 -0.00000 0.00001 2.09338 A72 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 -0.00000 0.00000 -0.00000 2.10620 A74 2.07834 0.00000 0.00001 -0.00000 0.00001 2.07835 A75 2.09865 -0.00000 -0.00001 0.00000 -0.00000 2.09864 A76 3.14167 0.00000 0.00002 0.00000 0.00002 3.14169 A77 3.14165 -0.00000 -0.00001 0.00000 -0.00001 3.14164 D1 0.00855 0.00000 0.00002 -0.00000 0.00002 0.00857 D2 3.13762 0.00000 -0.00002 0.00001 -0.00001 3.13761 D3 -0.00892 -0.00000 -0.00003 0.00000 -0.00003 -0.00895 D4 3.13234 -0.00000 -0.00014 -0.00000 -0.00014 3.13220 D5 -0.89837 0.00000 0.00009 0.00001 0.00010 -0.89827 D6 1.64381 -0.00000 0.00012 0.00001 0.00013 1.64394 D7 2.86336 0.00000 0.00010 0.00001 0.00011 2.86348 D8 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D9 3.13459 -0.00000 -0.00001 0.00000 -0.00001 3.13458 D10 0.00548 0.00000 0.00001 0.00000 0.00001 0.00549 D11 -3.13143 -0.00000 -0.00001 -0.00001 -0.00001 -3.13145 D12 -0.00133 0.00000 0.00001 -0.00000 0.00001 -0.00131 D13 3.13372 0.00000 0.00000 -0.00002 -0.00002 3.13370 D14 0.00508 -0.00000 -0.00001 0.00000 -0.00000 0.00507 D15 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D16 -0.00279 -0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D17 3.13436 -0.00000 0.00000 0.00001 0.00001 3.13436 D18 -3.13697 -0.00000 -0.00000 0.00002 0.00002 -3.13695 D19 0.00019 0.00000 0.00001 0.00003 0.00004 0.00022 D20 -0.82720 -0.00000 -0.00000 -0.00002 -0.00002 -0.82723 D21 -2.98053 0.00000 -0.00001 -0.00002 -0.00004 -2.98057 D22 1.22568 0.00000 -0.00000 -0.00003 -0.00003 1.22565 D23 2.30630 -0.00000 -0.00001 -0.00004 -0.00006 2.30624 D24 0.15297 -0.00000 -0.00002 -0.00005 -0.00007 0.15290 D25 -1.92400 0.00000 -0.00001 -0.00005 -0.00007 -1.92406 D26 -0.00562 -0.00000 -0.00001 0.00000 -0.00000 -0.00563 D27 -3.13543 -0.00000 0.00004 -0.00001 0.00002 -3.13541 D28 -0.00154 0.00000 -0.00002 0.00000 -0.00002 -0.00156 D29 -3.13792 0.00000 0.00001 0.00000 0.00001 -3.13791 D30 1.20806 0.00000 0.00003 0.00000 0.00003 1.20809 D31 -1.29143 0.00000 -0.00001 0.00000 -0.00001 -1.29144 D32 -2.59556 0.00000 0.00002 -0.00001 0.00001 -2.59555 D33 -2.96609 0.00000 0.00003 0.00000 0.00003 -2.96605 D34 0.81760 -0.00000 -0.00001 0.00001 -0.00000 0.81760 D35 -0.48653 0.00000 0.00002 -0.00000 0.00002 -0.48651 D36 -0.86384 0.00000 0.00003 0.00000 0.00003 -0.86381 D37 2.91985 -0.00000 -0.00001 0.00001 -0.00001 2.91984 D38 1.61572 0.00000 0.00002 -0.00000 0.00002 1.61574 D39 -0.03979 -0.00000 -0.00004 0.00000 -0.00004 -0.03982 D40 -2.56013 0.00000 0.00009 -0.00002 0.00006 -2.56007 D41 2.45084 0.00000 0.00000 -0.00000 0.00000 2.45084 D42 -0.06950 0.00000 0.00013 -0.00003 0.00010 -0.06940 D43 0.07403 0.00000 0.00005 -0.00000 0.00005 0.07407 D44 2.66964 0.00000 -0.00001 0.00000 -0.00000 2.66964 D45 -2.39762 -0.00000 0.00005 0.00000 0.00006 -2.39756 D46 0.19800 -0.00000 -0.00001 0.00001 0.00001 0.19800 D47 -2.86967 0.00000 0.00010 -0.00002 0.00008 -2.86959 D48 0.28707 0.00000 0.00007 -0.00003 0.00005 0.28711 D49 -0.28054 -0.00000 -0.00002 -0.00000 -0.00002 -0.28056 D50 2.87619 -0.00000 -0.00005 -0.00000 -0.00005 2.87614 D51 2.30003 0.00000 0.00010 -0.00003 0.00008 2.30011 D52 -0.82642 0.00000 0.00007 -0.00003 0.00004 -0.82638 D53 0.06129 0.00000 -0.00012 0.00003 -0.00009 0.06120 D54 3.06613 0.00000 -0.00012 0.00003 -0.00009 3.06604 D55 -2.48517 0.00000 -0.00000 0.00000 0.00000 -2.48517 D56 0.51966 0.00000 0.00000 0.00000 0.00000 0.51967 D57 1.22842 -0.00000 -0.00011 0.00002 -0.00008 1.22834 D58 -2.04993 -0.00000 -0.00011 0.00002 -0.00008 -2.05001 D59 -0.20679 0.00000 -0.00000 0.00001 0.00001 -0.20679 D60 -2.55865 0.00000 -0.00003 0.00001 -0.00002 -2.55867 D61 2.32178 0.00001 0.00010 -0.00001 0.00009 2.32188 D62 -0.03007 0.00000 0.00007 -0.00001 0.00006 -0.03001 D63 3.13389 0.00000 -0.00001 -0.00000 -0.00001 3.13388 D64 -0.21010 0.00000 -0.00001 -0.00000 -0.00001 -0.21011 D65 -0.02295 0.00000 0.00003 0.00000 0.00003 -0.02292 D66 2.91624 0.00000 0.00002 0.00000 0.00002 2.91627 D67 -2.83406 0.00000 0.00004 0.00000 0.00004 -2.83402 D68 0.50733 0.00000 0.00005 0.00000 0.00005 0.50739 D69 0.50581 0.00000 0.00004 -0.00000 0.00004 0.50585 D70 -2.43598 0.00000 0.00006 -0.00000 0.00006 -2.43593 D71 -0.27005 -0.00000 -0.00006 0.00000 -0.00005 -0.27011 D72 2.65674 -0.00000 -0.00007 0.00000 -0.00007 2.65667 D73 2.74731 -0.00000 0.00004 -0.00000 0.00003 2.74734 D74 -0.25199 0.00000 0.00004 -0.00001 0.00003 -0.25196 D75 -0.11173 0.00000 -0.00002 -0.00003 -0.00005 -0.11178 D76 3.01665 -0.00000 -0.00007 -0.00001 -0.00008 3.01656 D77 1.20789 0.00000 0.00000 -0.00004 -0.00003 1.20785 D78 -1.94693 0.00000 -0.00005 -0.00002 -0.00006 -1.94699 D79 -2.72920 0.00000 0.00003 -0.00004 -0.00000 -2.72920 D80 0.39917 0.00000 -0.00001 -0.00002 -0.00004 0.39914 D81 0.00794 0.00000 0.00004 -0.00000 0.00003 0.00798 D82 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13328 -0.00000 0.00016 0.00000 0.00016 -3.13312 D84 0.00265 0.00000 0.00012 0.00000 0.00013 0.00278 D85 -3.06632 0.00000 0.00128 0.00001 0.00129 -3.06503 D86 0.07663 0.00000 0.00127 0.00001 0.00127 0.07790 D87 0.08118 -0.00000 0.00132 0.00001 0.00133 0.08251 D88 -3.05906 -0.00000 0.00130 0.00001 0.00131 -3.05775 D89 -3.13576 -0.00000 0.00005 -0.00000 0.00005 -3.13571 D90 0.01102 -0.00000 0.00015 0.00000 0.00015 0.01117 D91 0.00448 -0.00000 0.00007 -0.00000 0.00007 0.00455 D92 -3.13192 0.00000 0.00016 0.00000 0.00016 -3.13175 D93 3.13680 0.00000 -0.00004 -0.00000 -0.00004 3.13676 D94 -0.00374 0.00000 -0.00003 0.00000 -0.00003 -0.00377 D95 -0.00347 -0.00000 -0.00006 0.00000 -0.00006 -0.00353 D96 3.13917 0.00000 -0.00004 0.00000 -0.00004 3.13913 D97 -0.00229 0.00000 -0.00003 0.00000 -0.00003 -0.00232 D98 -3.14139 0.00000 0.00001 0.00000 0.00001 -3.14138 D99 3.13419 -0.00000 -0.00013 -0.00000 -0.00013 3.13406 D100 -0.00491 -0.00000 -0.00009 -0.00000 -0.00009 -0.00500 D101 -0.00097 0.00000 -0.00001 -0.00000 -0.00001 -0.00098 D102 -3.14110 0.00000 0.00001 -0.00000 0.00001 -3.14109 D103 3.13815 0.00000 -0.00005 0.00000 -0.00005 3.13810 D104 -0.00198 0.00000 -0.00003 0.00000 -0.00003 -0.00201 D105 0.00196 -0.00000 0.00002 0.00000 0.00002 0.00198 D106 -3.14076 -0.00000 0.00002 -0.00000 0.00002 -3.14074 D107 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00029 0.00000 0.00001 -0.00000 0.00001 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14017 0.00000 0.00002 0.00000 0.00002 -3.14016 D112 0.00035 -0.00000 0.00001 0.00000 0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004335 0.000006 NO RMS Displacement 0.000754 0.000004 NO Predicted change in Energy=-2.263241D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649451 5.299935 7.298005 2 9 0 -1.112003 7.918941 3.843958 3 9 0 3.887967 9.620498 3.884563 4 8 0 3.115885 5.624284 4.903882 5 1 0 3.257197 5.387580 3.965603 6 7 0 5.254030 7.458870 0.949398 7 7 0 4.347854 6.054539 2.457132 8 7 0 4.950363 7.089382 3.081310 9 7 0 2.054758 7.542582 8.479394 10 7 0 -0.391125 9.414569 15.445994 11 6 0 4.553215 6.322032 1.180076 12 6 0 5.482162 7.915855 2.169042 13 6 0 4.939624 7.173896 4.533767 14 6 0 3.540241 6.926836 5.063321 15 6 0 2.419413 8.004957 4.927823 16 6 0 1.063703 7.508188 4.596310 17 6 0 0.116897 8.358424 4.155770 18 6 0 0.344806 9.789809 4.256620 19 6 0 1.632272 10.179288 4.202715 20 6 0 2.658027 9.343998 4.365630 21 6 0 3.076243 7.577532 6.296749 22 6 0 2.297421 6.917380 7.365226 23 6 0 1.011354 5.521738 8.873288 24 6 0 1.324792 6.764743 9.351567 25 6 0 0.953792 7.318428 10.667669 26 6 0 0.291603 6.537837 11.624856 27 6 0 -0.057487 7.072055 12.854777 28 6 0 0.257854 8.405341 13.143946 29 6 0 0.922193 9.194906 12.199228 30 6 0 1.265624 8.649944 10.971045 31 6 0 -0.101669 8.964316 14.419085 32 1 0 4.184425 5.675223 0.397261 33 1 0 6.010461 8.819359 2.436965 34 1 0 0.834960 6.457392 4.724310 35 1 0 -0.487097 10.425566 4.554600 36 1 0 3.703381 8.371787 6.689394 37 1 0 0.448488 4.732475 9.349632 38 1 0 0.048330 5.502008 11.415208 39 1 0 -0.569480 6.464492 13.592294 40 1 0 1.164047 10.226325 12.429940 41 1 0 1.779583 9.252040 10.231445 42 1 0 5.326224 8.148759 4.819768 43 1 0 5.585221 6.391890 4.942431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139578 0.000000 3 F 5.943889 5.281728 0.000000 4 O 2.826209 4.925843 4.195814 0.000000 5 H 3.701005 5.050990 4.280425 0.977940 0.000000 6 N 7.613068 7.008318 3.892809 4.855442 4.168342 7 N 5.593287 5.933744 3.868478 2.772987 1.977334 8 N 5.646119 6.166205 2.860149 2.972136 2.558302 9 N 2.566987 5.626481 5.365712 4.194061 5.144337 10 N 9.353282 11.720230 12.329627 11.738888 12.701428 11 C 6.848765 6.460734 4.317023 4.052098 3.211233 12 C 6.916573 6.803555 2.896598 4.281345 3.817103 13 C 4.688069 6.136214 2.741042 2.421634 2.518789 14 C 3.348986 4.910651 2.960777 1.379181 1.911650 15 C 3.678009 3.695005 2.419714 2.480575 2.911772 16 C 3.538169 2.338472 3.597903 2.802703 3.115475 17 C 4.645075 1.341852 3.985895 4.126636 4.327073 18 C 5.577732 2.406809 3.566663 5.044742 5.286429 19 C 5.778339 3.573362 2.345555 4.841570 5.065280 20 C 5.096125 4.063995 1.349308 3.786241 4.021476 21 C 2.868048 4.865609 3.263625 2.399338 3.203572 22 C 1.743707 5.002662 4.685263 2.898308 3.849532 23 C 1.714024 5.962331 7.068388 4.493967 5.398813 24 C 2.543262 6.132202 6.679322 4.928546 5.885523 25 C 3.989097 7.154800 7.740765 6.384827 7.345172 26 C 4.700828 8.026203 9.074622 7.347287 8.293491 27 C 6.077150 9.111755 10.125508 8.682341 9.635456 28 C 6.764253 9.412910 10.019506 9.154303 10.116567 29 C 6.302514 8.693479 8.838020 8.413305 9.366993 30 C 4.986091 7.548698 7.618194 7.027698 7.980326 31 C 8.197797 10.674591 11.283790 10.585251 11.547740 32 H 7.361196 6.705679 5.273932 4.631847 3.698047 33 H 7.418522 7.315729 2.691161 4.967168 4.657714 34 H 2.937178 2.588786 4.475631 2.434940 2.754517 35 H 6.193804 2.679307 4.498696 6.012968 6.304598 36 H 3.745038 5.611550 3.075781 3.328960 4.064924 37 H 2.444073 6.549896 8.098751 5.260705 6.107846 38 H 4.422192 8.031921 9.402946 7.198764 8.112123 39 H 6.774800 9.871160 11.138638 9.475039 10.415200 40 H 7.130336 9.177337 8.989451 9.034932 9.971947 41 H 4.923529 7.137115 6.698056 6.582496 7.508540 42 H 5.270305 6.515810 2.260355 3.356434 3.554515 43 H 4.715017 6.956388 3.797850 2.586180 2.717081 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350376 0.000000 9 N 8.181882 6.613638 6.142412 0.000000 10 N 15.679408 14.228782 13.668335 7.617098 0.000000 11 C 1.355269 1.320832 2.088359 7.811022 15.411901 12 C 1.322275 2.198669 1.340933 7.190756 14.595174 13 C 3.609399 2.432193 1.454953 4.901669 12.349664 14 C 4.488262 2.864500 2.437874 3.775627 11.377362 15 C 4.915398 3.691522 3.263985 3.600058 10.978071 16 C 5.555289 4.180290 4.192463 4.007707 11.111546 17 C 6.122104 5.108254 5.111490 4.807768 11.350889 18 C 6.361719 5.763227 5.466700 5.079939 11.219826 19 C 5.576906 5.237843 4.670631 5.041894 11.449465 20 C 4.686532 4.161540 3.462308 4.531234 11.492465 21 C 5.775032 4.321939 3.753620 2.410102 9.955201 22 C 7.085026 5.388706 5.041787 1.300436 8.874855 23 C 9.194608 7.251425 7.177764 2.308172 7.766695 24 C 9.301461 7.561516 7.250260 1.377886 6.863526 25 C 10.628103 8.973851 8.577755 2.459862 5.388413 26 C 11.808446 10.036628 9.746816 3.743282 4.831439 27 C 13.042235 11.338139 10.981781 4.881286 3.509001 28 C 13.212289 11.681711 11.180699 5.072599 2.595985 29 C 12.179381 10.793771 10.188023 4.224931 3.509208 30 C 10.851702 9.419288 8.846500 2.838539 4.832664 31 C 14.573344 13.090201 12.553228 6.476992 1.158039 32 H 2.151815 2.100870 3.128997 8.564075 16.167335 33 H 2.153131 3.226282 2.128805 7.334078 14.511010 34 H 5.897550 4.200334 4.476092 4.094656 11.189401 35 H 7.399952 6.847042 6.547264 5.493326 10.938638 36 H 6.015438 4.867959 4.027133 2.570921 9.722675 37 H 10.054372 8.028665 8.069309 3.351734 7.732567 38 H 11.851658 9.951800 9.798139 4.099842 5.634579 39 H 13.955102 12.179494 11.888647 5.847277 3.488691 40 H 12.497584 11.269309 10.562834 4.858256 3.489139 41 H 10.071924 8.789765 8.115132 2.463260 5.650655 42 H 3.932038 3.305301 2.070215 4.945988 12.132890 43 H 4.146378 2.796711 2.086459 5.128194 12.457052 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537080 0.000000 14 C 4.058508 3.622991 1.516490 0.000000 15 C 4.629358 4.123014 2.682799 1.561077 0.000000 16 C 5.025367 5.057726 3.890813 2.586370 1.481428 17 C 5.716867 5.738382 4.980431 3.819997 2.454096 18 C 6.261094 5.853384 5.294541 4.365568 2.817836 19 C 5.704969 4.907200 4.481133 3.867743 2.423445 20 C 4.782444 3.852315 3.153299 2.666036 1.471743 21 C 5.471568 4.789663 2.596771 1.469709 1.577364 22 C 6.610531 6.175747 3.881262 2.616000 2.671823 23 C 8.507100 8.406357 6.082136 4.783870 4.869877 24 C 8.797271 8.378392 6.037021 4.829446 4.722906 25 C 10.196228 9.648301 7.316592 6.184803 5.963656 26 C 11.282789 10.874431 8.502483 7.332033 7.178458 27 C 12.574567 12.065846 9.706735 8.583212 8.357149 28 C 12.881168 12.164765 9.877784 8.846273 8.505135 29 C 11.952382 11.092066 8.887268 7.932181 7.518708 30 C 10.587280 9.787407 7.557483 6.560807 6.186094 31 C 14.280089 13.503407 11.240096 10.244275 9.867131 32 H 1.080355 3.137477 4.463970 4.873768 5.391560 33 H 3.152772 1.080371 2.872424 4.072024 4.445589 34 H 5.138612 5.500272 4.171086 2.766559 2.224155 35 H 7.323328 6.900839 6.326380 5.359044 3.800847 36 H 5.939385 4.879090 2.758618 2.181425 2.210491 37 H 9.279931 9.329129 7.023062 5.722466 5.843464 38 H 11.212687 10.992942 8.606638 7.387155 7.346628 39 H 13.428531 13.008440 10.625931 9.478764 9.294061 40 H 12.381009 11.369715 9.269404 8.414274 7.924151 41 H 9.909857 8.972003 6.838720 5.934308 5.485709 42 H 4.145097 2.665504 1.087020 2.177648 2.912371 43 H 3.901952 3.166193 1.093314 2.117245 3.553103 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452920 0.000000 19 C 2.759159 2.369411 1.346167 0.000000 20 C 2.442392 2.733632 2.358309 1.332826 0.000000 21 C 2.635644 3.735146 4.064116 3.638566 2.650382 22 C 3.088367 4.139070 4.661221 4.591725 3.875059 23 C 4.716065 5.576900 6.322526 6.625146 6.135159 24 C 4.820099 5.567328 6.005821 6.185818 5.769718 25 C 6.075319 6.647317 6.897836 7.102147 6.835426 26 C 7.137099 7.689753 8.054133 8.375305 8.134547 27 C 8.345631 8.795333 9.026424 9.347104 9.197899 28 C 8.632286 8.989404 8.994936 9.218542 9.148811 29 C 7.789057 8.126833 7.985756 8.088105 8.024998 30 C 6.479323 6.917552 6.872459 6.948641 6.786162 31 C 9.998265 10.283507 10.205708 10.433452 10.432259 32 H 5.543525 6.153921 6.824012 6.425073 5.615848 33 H 5.554490 6.156367 6.029309 4.912823 3.903052 34 H 1.082996 2.110160 3.400587 3.841911 3.432888 35 H 3.304211 2.190193 1.088596 2.162452 3.331261 36 H 3.477744 4.391161 4.382830 3.706767 2.727240 37 H 5.538695 6.343001 7.178171 7.586822 7.140621 38 H 7.180050 7.801490 8.349761 8.741045 8.442035 39 H 9.202409 9.649149 9.952309 10.334971 10.190176 40 H 8.292412 8.546781 8.225865 8.240672 8.248852 41 H 5.942075 6.362146 6.168169 6.101400 5.931939 42 H 4.316172 5.255658 5.274912 4.260174 2.958734 43 H 4.670123 5.864185 6.283163 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587801 2.539924 1.475240 0.000000 26 C 6.101140 4.723538 3.020203 2.507351 1.401436 27 C 7.285843 5.975340 4.404335 3.778573 2.422153 28 C 7.450684 6.306146 5.207826 4.267559 2.792428 29 C 6.488073 5.517785 4.956006 3.765229 2.422362 30 C 5.126154 4.131382 3.775038 2.485999 1.400789 31 C 8.831457 7.726740 6.621634 5.705493 4.230374 32 H 6.296888 7.325044 9.051793 9.462777 10.891207 33 H 5.004968 6.456930 8.791566 8.601667 9.775848 34 H 2.958146 3.053657 4.256828 4.663252 6.006582 35 H 4.883008 5.287771 6.704025 6.300434 7.007145 36 H 1.085502 2.132784 4.487669 3.915028 4.949391 37 H 4.931484 3.482849 1.080119 2.213148 2.946135 38 H 6.298784 4.843970 2.718302 2.735410 2.162882 39 H 8.231351 6.870270 5.065259 4.654265 3.406317 40 H 6.949002 6.155078 5.899681 4.635166 3.406709 41 H 4.468461 3.732829 4.043504 2.677251 2.147342 42 H 2.751397 4.143584 6.476910 6.201948 7.348847 43 H 3.087862 4.117730 6.093362 6.142537 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400254 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914573 13.233845 13.614311 12.740359 11.365441 33 H 11.060200 12.182113 12.161552 11.015140 9.765895 34 H 6.922373 8.202364 8.661284 7.960904 6.634339 35 H 8.106129 8.962340 8.855119 7.870258 6.884448 36 H 6.273945 7.337941 7.316695 6.226620 4.934831 37 H 2.908709 4.244489 5.284232 5.315815 4.317784 38 H 1.084470 2.132745 3.385524 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393408 2.147219 1.083366 42 H 8.616942 9.731649 9.749161 8.657155 7.387683 43 H 8.526341 9.742074 9.984973 9.069831 7.752542 31 32 33 34 35 31 C 0.000000 32 H 15.026652 0.000000 33 H 13.451779 4.168979 0.000000 34 H 10.057366 5.527572 6.131611 0.000000 35 H 9.979573 7.853173 7.020152 4.186053 0.000000 36 H 8.635833 6.862492 4.858611 3.969169 5.131808 37 H 6.626500 9.746329 9.768477 4.951596 7.501928 38 H 4.586213 11.769980 11.276555 6.804386 8.461445 39 H 2.674238 14.047471 13.163677 8.978511 9.867969 40 H 2.674211 13.214407 11.194947 8.584282 8.049034 41 H 4.599807 10.737228 8.879272 6.247473 6.224273 42 H 11.057759 5.194290 2.568197 4.800134 6.248908 43 H 11.347470 4.809824 3.514370 4.755717 7.300274 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627846 2.240293 0.000000 39 H 8.339373 4.694287 2.459221 0.000000 40 H 6.545333 6.338983 4.959201 4.302043 0.000000 41 H 4.125769 4.793316 4.296658 4.958208 2.482235 42 H 2.485732 7.482177 8.852191 10.702957 8.919344 43 H 3.242406 6.968723 8.564222 10.616297 9.503287 41 42 43 41 H 0.000000 42 H 6.563698 0.000000 43 H 7.115969 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4432199763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.001023 0.000742 -0.000498 Rot= 1.000000 -0.000015 0.000006 0.000041 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000000345 -0.000000607 2 9 -0.000000215 0.000001154 -0.000000179 3 9 -0.000000136 0.000001175 0.000001165 4 8 0.000000235 0.000000991 -0.000000170 5 1 0.000000143 0.000001111 -0.000001594 6 7 0.000000478 0.000002366 -0.000000443 7 7 0.000000468 0.000002324 -0.000000368 8 7 0.000000071 0.000001498 -0.000000308 9 7 -0.000000321 -0.000000898 -0.000000335 10 7 -0.000000534 -0.000003882 0.000000205 11 6 0.000000587 0.000002646 -0.000000307 12 6 0.000000203 0.000001259 0.000000978 13 6 -0.000000346 0.000000808 0.000000234 14 6 0.000000879 0.000000712 -0.000000259 15 6 -0.000000536 0.000000824 0.000000587 16 6 0.000000550 0.000000827 -0.000000174 17 6 0.000000639 0.000002061 0.000000276 18 6 0.000000166 0.000000183 0.000000775 19 6 0.000000598 0.000001411 0.000000983 20 6 0.000000576 0.000001560 0.000000533 21 6 -0.000000046 -0.000000085 0.000000278 22 6 -0.000000382 0.000000389 -0.000000296 23 6 -0.000000245 -0.000000229 -0.000001038 24 6 -0.000000093 -0.000001225 -0.000000029 25 6 -0.000000225 -0.000001599 -0.000000236 26 6 0.000000002 -0.000001624 -0.000001010 27 6 -0.000000379 -0.000002131 -0.000000403 28 6 -0.000000478 -0.000002941 0.000000033 29 6 -0.000000600 -0.000002429 0.000000912 30 6 -0.000000403 -0.000002264 0.000000111 31 6 -0.000000666 -0.000002720 0.000001130 32 1 0.000000533 0.000002874 -0.000000789 33 1 0.000000298 0.000002058 0.000000740 34 1 0.000000087 0.000001075 -0.000000552 35 1 0.000000324 0.000001319 0.000001042 36 1 0.000000213 0.000000124 0.000000410 37 1 -0.000000311 -0.000001261 -0.000001274 38 1 -0.000000486 -0.000002185 -0.000001080 39 1 -0.000000551 -0.000002882 -0.000000698 40 1 -0.000000321 -0.000002354 0.000001040 41 1 -0.000000106 -0.000001325 0.000000597 42 1 0.000000110 0.000000814 0.000000422 43 1 0.000000416 0.000000818 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003882 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000185 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 93 94 95 DE= -2.33D-09 DEPred=-2.26D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.67D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00182 0.00249 0.00301 0.00736 Eigenvalues --- 0.00972 0.01198 0.01295 0.01579 0.01672 Eigenvalues --- 0.01773 0.01794 0.01846 0.01980 0.02027 Eigenvalues --- 0.02095 0.02103 0.02128 0.02149 0.02176 Eigenvalues --- 0.02183 0.02203 0.02207 0.02273 0.02332 Eigenvalues --- 0.02502 0.02528 0.02550 0.02624 0.02652 Eigenvalues --- 0.03119 0.03439 0.03956 0.05133 0.05560 Eigenvalues --- 0.05767 0.05918 0.06600 0.06731 0.07378 Eigenvalues --- 0.07758 0.08323 0.08967 0.09927 0.11350 Eigenvalues --- 0.12034 0.13108 0.14019 0.15081 0.15216 Eigenvalues --- 0.15697 0.15942 0.15989 0.16005 0.16025 Eigenvalues --- 0.16230 0.17106 0.17627 0.19225 0.20829 Eigenvalues --- 0.21924 0.22172 0.22638 0.22696 0.23308 Eigenvalues --- 0.23613 0.23917 0.24087 0.24418 0.24765 Eigenvalues --- 0.25354 0.25908 0.27456 0.27560 0.28205 Eigenvalues --- 0.29668 0.30058 0.31441 0.31575 0.32481 Eigenvalues --- 0.32891 0.33292 0.34135 0.34524 0.34994 Eigenvalues --- 0.35033 0.35236 0.35325 0.35422 0.35453 Eigenvalues --- 0.35488 0.35648 0.35708 0.35941 0.36049 Eigenvalues --- 0.36962 0.37387 0.39088 0.39547 0.42251 Eigenvalues --- 0.42847 0.43220 0.45253 0.45881 0.45972 Eigenvalues --- 0.46744 0.47586 0.47944 0.48776 0.49426 Eigenvalues --- 0.50681 0.51754 0.52016 0.52370 0.53618 Eigenvalues --- 0.54475 0.55596 0.56922 0.59482 0.60560 Eigenvalues --- 0.63217 0.68993 1.29655 Eigenvalue 1 is 9.18D-05 Eigenvector: D87 D88 D85 D86 D83 1 -0.50284 -0.50099 -0.47766 -0.47581 -0.06365 D92 D90 D75 D4 D76 1 -0.06128 -0.05944 0.05282 0.05213 0.05143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.74238067D-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=F Rises=F RFO-DIIS coefs: 1.15992 -0.15992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00001 0.00001 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98079 0.00000 -0.00000 0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00001 -0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92404 0.00000 0.00000 -0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 0.00000 -0.00000 0.00001 0.00000 2.10861 A26 2.03185 0.00000 -0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 -0.00001 0.00000 -0.00000 2.14731 A28 1.94764 0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07649 -0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.10661 -0.00000 0.00001 -0.00000 0.00000 2.10662 A31 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08541 0.00000 -0.00000 0.00000 0.00000 2.08541 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A36 2.08177 0.00000 -0.00000 0.00000 -0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00001 0.00000 2.01782 A38 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06518 A39 2.18079 -0.00000 0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 -0.00000 0.00000 -0.00001 -0.00000 2.15296 A41 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 0.00000 -0.00000 0.00001 0.00000 2.08531 A44 2.18386 0.00000 -0.00000 0.00001 0.00000 2.18386 A45 2.03210 -0.00000 -0.00000 -0.00000 -0.00000 2.03210 A46 2.12828 0.00000 0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 -0.00000 -0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 0.00000 -0.00000 -0.00000 1.94959 A49 1.99285 -0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 0.00000 -0.00000 0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09990 A54 2.25114 0.00000 -0.00000 0.00000 -0.00000 2.25114 A55 1.99648 0.00000 0.00000 -0.00000 0.00000 1.99649 A56 2.07836 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 -0.00000 -0.00000 2.11660 A59 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 -0.00000 0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 -0.00000 0.00000 -0.00000 2.10130 A63 2.07525 -0.00000 0.00000 -0.00000 0.00000 2.07525 A64 2.08711 0.00000 -0.00000 0.00000 -0.00000 2.08710 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 0.00000 -0.00000 0.00000 2.10003 A68 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A77 3.14164 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D73 2.74734 0.00000 0.00000 0.00001 0.00001 2.74735 D74 -0.25196 0.00000 0.00000 0.00000 0.00001 -0.25195 D75 -0.11178 0.00000 -0.00001 0.00000 -0.00001 -0.11179 D76 3.01656 -0.00000 -0.00001 -0.00000 -0.00002 3.01655 D77 1.20785 0.00000 -0.00001 0.00000 -0.00000 1.20785 D78 -1.94699 0.00000 -0.00001 -0.00000 -0.00001 -1.94700 D79 -2.72920 0.00000 -0.00000 -0.00000 -0.00000 -2.72920 D80 0.39914 -0.00000 -0.00001 -0.00001 -0.00001 0.39913 D81 0.00798 0.00000 0.00001 0.00000 0.00001 0.00799 D82 -3.13932 0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13312 -0.00000 0.00003 -0.00000 0.00002 -3.13309 D84 0.00278 -0.00000 0.00002 -0.00001 0.00001 0.00279 D85 -3.06503 -0.00000 0.00021 -0.00000 0.00021 -3.06482 D86 0.07790 0.00000 0.00020 0.00000 0.00021 0.07811 D87 0.08251 0.00000 0.00021 0.00001 0.00022 0.08272 D88 -3.05775 0.00000 0.00021 0.00001 0.00022 -3.05753 D89 -3.13571 0.00000 0.00001 0.00001 0.00001 -3.13570 D90 0.01117 0.00000 0.00002 0.00000 0.00003 0.01120 D91 0.00455 0.00000 0.00001 0.00000 0.00001 0.00457 D92 -3.13175 -0.00000 0.00003 0.00000 0.00003 -3.13173 D93 3.13676 -0.00000 -0.00001 -0.00000 -0.00001 3.13674 D94 -0.00377 -0.00000 -0.00000 -0.00000 -0.00001 -0.00378 D95 -0.00353 -0.00000 -0.00001 -0.00000 -0.00001 -0.00354 D96 3.13913 -0.00000 -0.00001 -0.00000 -0.00001 3.13912 D97 -0.00232 -0.00000 -0.00001 -0.00000 -0.00001 -0.00233 D98 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13406 0.00000 -0.00002 0.00000 -0.00002 3.13404 D100 -0.00500 0.00000 -0.00001 0.00000 -0.00001 -0.00501 D101 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00001 -0.00000 -0.00001 3.13809 D104 -0.00201 0.00000 -0.00001 -0.00000 -0.00001 -0.00202 D105 0.00198 0.00000 0.00000 0.00000 0.00001 0.00199 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000697 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-4.307067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649366 5.299953 7.297987 2 9 0 -1.111978 7.919034 3.843907 3 9 0 3.888038 9.620479 3.884610 4 8 0 3.115835 5.624274 4.903871 5 1 0 3.257136 5.387579 3.965588 6 7 0 5.254060 7.458859 0.949413 7 7 0 4.347819 6.054537 2.457119 8 7 0 4.950354 7.089352 3.081317 9 7 0 2.054750 7.542576 8.479399 10 7 0 -0.391122 9.414551 15.446009 11 6 0 4.553206 6.322040 1.180070 12 6 0 5.482191 7.915819 2.169067 13 6 0 4.939614 7.173844 4.533775 14 6 0 3.540223 6.926814 5.063323 15 6 0 2.419421 8.004968 4.927829 16 6 0 1.063706 7.508234 4.596297 17 6 0 0.116928 8.358490 4.155735 18 6 0 0.344872 9.789868 4.256580 19 6 0 1.632347 10.179319 4.202699 20 6 0 2.658078 9.344005 4.365642 21 6 0 3.076233 7.577513 6.296752 22 6 0 2.297387 6.917379 7.365222 23 6 0 1.011283 5.521759 8.873274 24 6 0 1.324768 6.764746 9.351568 25 6 0 0.953788 7.318425 10.667677 26 6 0 0.291801 6.537765 11.624946 27 6 0 -0.057289 7.071980 12.854869 28 6 0 0.257856 8.405329 13.143958 29 6 0 0.922003 9.194960 12.199160 30 6 0 1.265433 8.650002 10.970975 31 6 0 -0.101666 8.964301 14.419099 32 1 0 4.184404 5.675254 0.397241 33 1 0 6.010515 8.819304 2.437008 34 1 0 0.834932 6.457445 4.724301 35 1 0 -0.487022 10.425649 4.554538 36 1 0 3.703393 8.371748 6.689405 37 1 0 0.448378 4.732517 9.349608 38 1 0 0.048698 5.501882 11.415366 39 1 0 -0.569125 6.464362 13.592450 40 1 0 1.163710 10.226427 12.429811 41 1 0 1.779244 9.252150 10.231314 42 1 0 5.326239 8.148692 4.819792 43 1 0 5.585190 6.391815 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139579 0.000000 3 F 5.943882 5.281735 0.000000 4 O 2.826218 4.925835 4.195812 0.000000 5 H 3.701012 5.050963 4.280425 0.977940 0.000000 6 N 7.613087 7.008303 3.892814 4.855456 4.168359 7 N 5.593304 5.933710 3.868471 2.772996 1.977347 8 N 5.646129 6.166181 2.860139 2.972140 2.558311 9 N 2.566987 5.626515 5.365698 4.194065 5.144340 10 N 9.353275 11.720280 12.329622 11.738893 12.701432 11 C 6.848786 6.460707 4.317022 4.052112 3.211250 12 C 6.916583 6.803541 2.896597 4.281352 3.817114 13 C 4.688077 6.136203 2.741031 2.421633 2.518792 14 C 3.348991 4.910647 2.960772 1.379181 1.911650 15 C 3.678008 3.695004 2.419713 2.480579 2.911770 16 C 3.538168 2.338472 3.597906 2.802701 3.115462 17 C 4.645079 1.341853 3.985899 4.126631 4.327052 18 C 5.577741 2.406809 3.566662 5.044739 5.286409 19 C 5.778348 3.573366 2.345554 4.841571 5.065268 20 C 5.096126 4.063997 1.349307 3.786242 4.021470 21 C 2.868048 4.865614 3.263612 2.399339 3.203571 22 C 1.743708 5.002674 4.685251 2.898313 3.849535 23 C 1.714024 5.962357 7.068380 4.493975 5.398819 24 C 2.543261 6.132246 6.679311 4.928550 5.885526 25 C 3.989093 7.154855 7.740754 6.384829 7.345174 26 C 4.700822 8.026398 9.074626 7.347277 8.293486 27 C 6.077144 9.111932 10.125512 8.682334 9.635452 28 C 6.764247 9.412963 10.019498 9.154307 10.116570 29 C 6.302510 8.693407 8.837996 8.413319 9.367002 30 C 4.986088 7.548608 7.618166 7.027714 7.980334 31 C 8.197792 10.674643 11.283784 10.585256 11.547744 32 H 7.361220 6.705649 5.273933 4.631863 3.698064 33 H 7.418529 7.315720 2.691160 4.967172 4.657724 34 H 2.937166 2.588783 4.475637 2.434941 2.754511 35 H 6.193821 2.679307 4.498694 6.012970 6.304580 36 H 3.745039 5.611560 3.075760 3.328959 4.064922 37 H 2.444075 6.549911 8.098743 5.260716 6.107856 38 H 4.422185 8.032233 9.402959 7.198740 8.112110 39 H 6.774792 9.871416 11.138650 9.475024 10.415192 40 H 7.130331 9.177177 8.989416 9.034953 9.971959 41 H 4.923529 7.136899 6.698009 6.582523 7.508555 42 H 5.270309 6.515806 2.260342 3.356433 3.554518 43 H 4.715033 6.956379 3.797839 2.586180 2.717084 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613643 6.142411 0.000000 10 N 15.679417 14.228792 13.668340 7.617102 0.000000 11 C 1.355269 1.320832 2.088357 7.811030 15.411912 12 C 1.322275 2.198669 1.340932 7.190754 14.595177 13 C 3.609399 2.432194 1.454953 4.901668 12.349670 14 C 4.488269 2.864502 2.437874 3.775628 11.377367 15 C 4.915405 3.691518 3.263982 3.600061 10.978078 16 C 5.555292 4.180276 4.192452 4.007721 11.111563 17 C 6.122088 5.108222 5.111466 4.807800 11.350932 18 C 6.361690 5.763189 5.466672 5.079981 11.219887 19 C 5.576879 5.237811 4.670606 5.041924 11.449512 20 C 4.686525 4.161523 3.462293 4.531241 11.492482 21 C 5.775036 4.321940 3.753618 2.410103 9.955208 22 C 7.085035 5.388714 5.041790 1.300436 8.874856 23 C 9.194623 7.251440 7.177771 2.308173 7.766686 24 C 9.301470 7.561525 7.250261 1.377886 6.863524 25 C 10.628110 8.973857 8.577754 2.459862 5.388412 26 C 11.808447 10.036625 9.746792 3.743274 4.831439 27 C 13.042239 11.338138 10.981762 4.881281 3.509001 28 C 13.212297 11.681719 11.180701 5.072602 2.595985 29 C 12.179392 10.793787 10.188045 4.224940 3.509208 30 C 10.851713 9.419304 8.846523 2.838550 4.832664 31 C 14.573353 13.090210 12.553232 6.476996 1.158039 32 H 2.151814 2.100871 3.128996 8.564087 16.167350 33 H 2.153131 3.226282 2.128805 7.334071 14.511009 34 H 5.897568 4.200337 4.476092 4.094658 11.189401 35 H 7.399918 6.847004 6.547236 5.493382 10.938723 36 H 6.015434 4.867956 4.027126 2.570919 9.722685 37 H 10.054392 8.028685 8.069320 3.351735 7.732548 38 H 11.851655 9.951786 9.798094 4.099826 5.634581 39 H 13.955103 12.179487 11.888615 5.847269 3.488693 40 H 12.497598 11.269330 10.562871 4.858268 3.489140 41 H 10.071938 8.789790 8.115176 2.463282 5.650655 42 H 3.932037 3.305300 2.070214 4.945982 12.132893 43 H 4.146372 2.796714 2.086459 5.128198 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058514 3.622994 1.516489 0.000000 15 C 4.629361 4.123017 2.682800 1.561081 0.000000 16 C 5.025362 5.057724 3.890808 2.586368 1.481426 17 C 5.716841 5.738367 4.980422 3.819995 2.454095 18 C 6.261057 5.853360 5.294533 4.365569 2.817836 19 C 5.704937 4.907177 4.481128 3.867746 2.423448 20 C 4.782431 3.852306 3.153295 2.666036 1.471744 21 C 5.471572 4.789663 2.596772 1.469709 1.577362 22 C 6.610541 6.175749 3.881266 2.616003 2.671821 23 C 8.507119 8.406363 6.082139 4.783874 4.869879 24 C 8.797283 8.378392 6.037019 4.829447 4.722911 25 C 10.196239 9.648299 7.316588 6.184803 5.963663 26 C 11.282799 10.874411 8.502438 7.332019 7.178498 27 C 12.574578 12.065830 9.706699 8.583202 8.357184 28 C 12.881178 12.164766 9.877786 8.846277 8.505142 29 C 11.952392 11.092082 8.887308 7.932197 7.518684 30 C 10.587289 9.787423 7.557525 6.560823 6.186063 31 C 14.280101 13.503409 11.240101 10.244280 9.867138 32 H 1.080355 3.137475 4.463970 4.873775 5.391564 33 H 3.152771 1.080372 2.872421 4.072025 4.445591 34 H 5.138626 5.500282 4.171084 2.766559 2.224154 35 H 7.323287 6.900812 6.326376 5.359049 3.800849 36 H 5.939382 4.879083 2.758615 2.181422 2.210489 37 H 9.279955 9.329140 7.023071 5.722472 5.843465 38 H 11.212695 10.992906 8.606555 7.387126 7.346693 39 H 13.428541 13.008414 10.625872 9.478746 9.294113 40 H 12.381018 11.369743 9.269471 8.414298 7.924105 41 H 9.909865 8.972036 6.838804 5.934338 5.485640 42 H 4.145095 2.665501 1.087020 2.177646 2.912373 43 H 3.901949 3.166186 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735153 4.064130 3.638580 2.650384 22 C 3.088369 4.139084 4.661241 4.591741 3.875060 23 C 4.716075 5.576925 6.322557 6.625169 6.135165 24 C 4.820118 5.567368 6.005869 6.185852 5.769727 25 C 6.075341 6.647365 6.897896 7.102189 6.835439 26 C 7.137195 7.689911 8.054303 8.375424 8.134602 27 C 8.345715 8.795476 9.026584 9.347218 9.197951 28 C 8.632305 8.989450 8.994999 9.218589 9.148826 29 C 7.789009 8.126778 7.985711 8.088075 8.024973 30 C 6.479263 6.917480 6.872395 6.948596 6.786127 31 C 9.998284 10.283552 10.205770 10.433499 10.432276 32 H 5.543522 6.153893 6.823970 6.425038 5.615835 33 H 5.554489 6.156357 6.029291 4.912805 3.903046 34 H 1.082996 2.110159 3.400584 3.841913 3.432889 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477744 4.391172 4.382849 3.706785 2.727241 37 H 5.538700 6.343016 7.178192 7.586838 7.140624 38 H 7.180208 7.801737 8.350015 8.741220 8.442119 39 H 9.202532 9.649352 9.952530 10.335125 10.190249 40 H 8.292318 8.546653 8.225739 8.240584 8.248796 41 H 5.941941 6.361964 6.167983 6.101264 5.931855 42 H 4.316170 5.255655 5.274912 4.260175 2.958734 43 H 4.670120 5.864179 6.283160 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613879 2.216947 1.368231 0.000000 25 C 4.865890 3.587800 2.539920 1.475239 0.000000 26 C 6.101130 4.723530 3.020202 2.507347 1.401436 27 C 7.285837 5.975335 4.404330 3.778570 2.422152 28 C 7.450689 6.306146 5.207818 4.267556 2.792427 29 C 6.488087 5.517792 4.955996 3.765228 2.422362 30 C 5.126167 4.131388 3.775029 2.485999 1.400789 31 C 8.831463 7.726741 6.621625 5.705491 4.230373 32 H 6.296893 7.325057 9.051817 9.462794 10.891223 33 H 5.004965 6.456928 8.791567 8.601661 9.775839 34 H 2.958139 3.053650 4.256828 4.663258 6.006590 35 H 4.883029 5.287801 6.704068 6.300499 7.007227 36 H 1.085502 2.132784 4.487669 3.915025 4.949390 37 H 4.931486 3.482850 1.080120 2.213147 2.946127 38 H 6.298763 4.843955 2.718307 2.735405 2.162881 39 H 8.231340 6.870261 5.065255 4.654261 3.406316 40 H 6.949022 6.155087 5.899669 4.635165 3.406708 41 H 4.468486 3.732843 4.043495 2.677252 2.147343 42 H 2.751396 4.143584 6.476908 6.201940 7.348838 43 H 3.087869 4.117741 6.093371 6.142539 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722540 32 H 11.914597 13.233869 13.614326 12.740365 11.365446 33 H 11.060168 12.182086 12.161548 11.015157 9.765913 34 H 6.922452 8.202429 8.661287 7.960847 6.634272 35 H 8.106348 8.962548 8.855206 7.870209 6.884379 36 H 6.273915 7.337920 7.316701 6.226653 4.934867 37 H 2.908711 4.244483 5.284216 5.315794 4.317765 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616888 9.731605 9.749160 8.657197 7.387727 43 H 8.526272 9.742018 9.984979 9.069901 7.752618 31 32 33 34 35 31 C 0.000000 32 H 15.026667 0.000000 33 H 13.451776 4.168978 0.000000 34 H 10.057368 5.527589 6.131619 0.000000 35 H 9.979659 7.853126 7.020132 4.186051 0.000000 36 H 8.635842 6.862491 4.858601 3.969164 5.131836 37 H 6.626483 9.746359 9.768481 4.951592 7.501961 38 H 4.586214 11.770012 11.276500 6.804528 8.461763 39 H 2.674240 14.047500 13.163635 8.978613 9.868252 40 H 2.674212 13.214405 11.194982 8.584184 8.048884 41 H 4.599807 10.737224 8.879314 6.247343 6.224054 42 H 11.057761 5.194289 2.568193 4.800133 6.248911 43 H 11.347480 4.809822 3.514361 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627792 2.240317 0.000000 39 H 8.339338 4.694285 2.459221 0.000000 40 H 6.545387 6.338959 4.959201 4.302044 0.000000 41 H 4.125842 4.793297 4.296659 4.958209 2.482234 42 H 2.485727 7.482180 8.852097 10.702888 8.919418 43 H 3.242410 6.968740 8.564090 10.616201 9.503401 41 42 43 41 H 0.000000 42 H 6.563792 0.000000 43 H 7.116112 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425190989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000159 0.000118 -0.000079 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2757 1319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3048 2901. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000000003 -0.000001145 2 9 0.000000448 0.000001516 -0.000000084 3 9 0.000000359 0.000001428 0.000000978 4 8 0.000000202 0.000001308 -0.000000709 5 1 0.000000182 0.000001144 -0.000001224 6 7 0.000000215 0.000002286 0.000000788 7 7 0.000000313 0.000001881 -0.000000620 8 7 0.000000347 0.000001607 0.000000418 9 7 -0.000000240 -0.000000822 -0.000000057 10 7 -0.000000613 -0.000003722 0.000000544 11 6 0.000000295 0.000002365 -0.000000746 12 6 0.000000757 0.000002065 0.000000139 13 6 0.000000189 0.000001007 -0.000000016 14 6 -0.000000233 0.000000344 -0.000000038 15 6 0.000000448 0.000001054 0.000000030 16 6 -0.000000186 0.000000905 -0.000000155 17 6 0.000000183 0.000001157 0.000000230 18 6 0.000000423 0.000001153 0.000000774 19 6 -0.000000073 0.000001327 0.000001102 20 6 0.000000262 0.000000916 0.000000816 21 6 0.000000197 0.000000495 0.000000265 22 6 0.000000075 -0.000000569 -0.000000236 23 6 -0.000000063 -0.000000784 -0.000000951 24 6 -0.000000267 -0.000000991 -0.000000459 25 6 -0.000000279 -0.000001608 -0.000000163 26 6 -0.000000427 -0.000001830 -0.000000424 27 6 -0.000000322 -0.000002449 -0.000000576 28 6 -0.000000491 -0.000002664 0.000000244 29 6 -0.000000409 -0.000002528 0.000000557 30 6 -0.000000328 -0.000001739 0.000000429 31 6 -0.000000517 -0.000003035 0.000000532 32 1 0.000000459 0.000002743 -0.000000790 33 1 0.000000322 0.000001891 0.000000746 34 1 0.000000115 0.000000881 -0.000000619 35 1 0.000000230 0.000001115 0.000001030 36 1 -0.000000045 0.000000145 0.000000506 37 1 -0.000000264 -0.000000919 -0.000001348 38 1 -0.000000402 -0.000001976 -0.000001143 39 1 -0.000000570 -0.000002796 -0.000000645 40 1 -0.000000368 -0.000002341 0.000001126 41 1 -0.000000221 -0.000001482 0.000000660 42 1 0.000000150 0.000000921 0.000000518 43 1 0.000000196 0.000000603 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000106 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 96 DE= -6.46D-11 DEPred=-4.31D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00178 0.00243 0.00279 0.00738 Eigenvalues --- 0.00986 0.01175 0.01319 0.01582 0.01667 Eigenvalues --- 0.01777 0.01808 0.01848 0.01989 0.02026 Eigenvalues --- 0.02095 0.02104 0.02126 0.02149 0.02175 Eigenvalues --- 0.02187 0.02205 0.02209 0.02271 0.02335 Eigenvalues --- 0.02521 0.02542 0.02563 0.02628 0.02674 Eigenvalues --- 0.03157 0.03469 0.03952 0.05173 0.05600 Eigenvalues --- 0.05792 0.05933 0.06669 0.06740 0.07388 Eigenvalues --- 0.07737 0.08262 0.09033 0.09949 0.11456 Eigenvalues --- 0.11796 0.13129 0.14098 0.15199 0.15269 Eigenvalues --- 0.15761 0.15943 0.15992 0.16014 0.16026 Eigenvalues --- 0.16220 0.17076 0.17741 0.19204 0.20808 Eigenvalues --- 0.21862 0.22139 0.22693 0.22923 0.23378 Eigenvalues --- 0.23630 0.23924 0.24079 0.24394 0.24786 Eigenvalues --- 0.25337 0.25863 0.27366 0.27629 0.28242 Eigenvalues --- 0.29659 0.30275 0.31311 0.31705 0.32455 Eigenvalues --- 0.33079 0.33426 0.34191 0.34625 0.35006 Eigenvalues --- 0.35073 0.35259 0.35333 0.35413 0.35448 Eigenvalues --- 0.35493 0.35574 0.35703 0.35943 0.36060 Eigenvalues --- 0.36780 0.37392 0.39237 0.39659 0.42350 Eigenvalues --- 0.42783 0.43624 0.45450 0.45895 0.46008 Eigenvalues --- 0.46751 0.47732 0.48048 0.48933 0.49943 Eigenvalues --- 0.50623 0.51716 0.52119 0.52334 0.53584 Eigenvalues --- 0.54147 0.55650 0.56916 0.59602 0.60553 Eigenvalues --- 0.63291 0.68846 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.68798631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57798 0.42202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 0.00000 -0.00000 0.00000 -0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 -0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27350 0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 0.00000 -0.00000 0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 0.00000 0.00000 -0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 -0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 -0.00000 0.00000 0.00000 2.08541 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 0.00000 0.00000 -0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 0.00000 0.00000 -0.00000 -0.00000 2.15296 A41 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 -0.00000 -0.00000 0.00000 -0.00000 2.08531 A44 2.18386 -0.00000 -0.00000 0.00000 -0.00000 2.18386 A45 2.03210 0.00000 0.00000 -0.00000 0.00000 2.03210 A46 2.12828 -0.00000 0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 0.00000 0.00000 0.00000 1.94959 A49 1.99285 -0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19237 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A54 2.25114 -0.00000 0.00000 -0.00000 0.00000 2.25114 A55 1.99649 -0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 0.00000 -0.00000 0.00000 -0.00000 2.07837 A57 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A58 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 -0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A77 3.14164 -0.00000 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2.74735 0.00000 -0.00000 0.00000 -0.00000 2.74735 D74 -0.25195 -0.00000 -0.00000 0.00000 -0.00000 -0.25196 D75 -0.11179 0.00000 0.00000 0.00001 0.00001 -0.11177 D76 3.01655 0.00000 0.00001 0.00001 0.00001 3.01656 D77 1.20785 -0.00000 0.00000 0.00001 0.00001 1.20786 D78 -1.94700 -0.00000 0.00000 0.00001 0.00001 -1.94699 D79 -2.72920 -0.00000 0.00000 0.00001 0.00001 -2.72919 D80 0.39913 0.00000 0.00001 0.00001 0.00001 0.39914 D81 0.00799 -0.00000 -0.00000 0.00000 -0.00000 0.00798 D82 -3.13932 -0.00000 0.00000 -0.00000 0.00000 -3.13932 D83 -3.13309 0.00000 -0.00001 -0.00000 -0.00001 -3.13310 D84 0.00279 0.00000 -0.00000 -0.00000 -0.00001 0.00278 D85 -3.06482 -0.00000 -0.00009 -0.00000 -0.00009 -3.06491 D86 0.07811 -0.00000 -0.00009 -0.00000 -0.00009 0.07802 D87 0.08272 -0.00000 -0.00009 -0.00000 -0.00009 0.08263 D88 -3.05753 -0.00000 -0.00009 -0.00000 -0.00009 -3.05763 D89 -3.13570 -0.00000 -0.00001 0.00000 -0.00000 -3.13570 D90 0.01120 -0.00000 -0.00001 -0.00000 -0.00001 0.01118 D91 0.00457 -0.00000 -0.00001 0.00000 -0.00001 0.00456 D92 -3.13173 -0.00000 -0.00001 -0.00000 -0.00001 -3.13174 D93 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13675 D94 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D97 -0.00233 0.00000 0.00000 -0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13404 0.00000 0.00001 0.00000 0.00001 3.13405 D100 -0.00501 -0.00000 0.00001 0.00000 0.00001 -0.00501 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D104 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.086082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649414 5.299938 7.298003 2 9 0 -1.111988 7.918995 3.843935 3 9 0 3.888012 9.620486 3.884597 4 8 0 3.115854 5.624276 4.903872 5 1 0 3.257152 5.387582 3.965587 6 7 0 5.254051 7.458867 0.949404 7 7 0 4.347818 6.054549 2.457116 8 7 0 4.950353 7.089366 3.081310 9 7 0 2.054754 7.542576 8.479397 10 7 0 -0.391138 9.414565 15.445997 11 6 0 4.553200 6.322049 1.180065 12 6 0 5.482185 7.915832 2.169056 13 6 0 4.939617 7.173862 4.533768 14 6 0 3.540231 6.926819 5.063322 15 6 0 2.419419 8.004963 4.927831 16 6 0 1.063706 7.508215 4.596309 17 6 0 0.116917 8.358463 4.155754 18 6 0 0.344848 9.789843 4.256597 19 6 0 1.632319 10.179306 4.202706 20 6 0 2.658059 9.344001 4.365640 21 6 0 3.076242 7.577516 6.296753 22 6 0 2.297406 6.917375 7.365226 23 6 0 1.011324 5.521744 8.873287 24 6 0 1.324783 6.764742 9.351571 25 6 0 0.953791 7.318426 10.667675 26 6 0 0.291720 6.537795 11.624910 27 6 0 -0.057374 7.072014 12.854830 28 6 0 0.257849 8.405338 13.143951 29 6 0 0.922076 9.194940 12.199185 30 6 0 1.265510 8.649978 10.971002 31 6 0 -0.101678 8.964313 14.419089 32 1 0 4.184397 5.675259 0.397239 33 1 0 6.010507 8.819319 2.436991 34 1 0 0.834943 6.457423 4.724316 35 1 0 -0.487049 10.425616 4.554560 36 1 0 3.703394 8.371758 6.689402 37 1 0 0.448439 4.732492 9.349628 38 1 0 0.048548 5.501934 11.415304 39 1 0 -0.569276 6.464419 13.592385 40 1 0 1.163842 10.226388 12.429859 41 1 0 1.779383 9.252104 10.231367 42 1 0 5.326234 8.148715 4.819781 43 1 0 5.585204 6.391840 4.942421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139589 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701013 5.050963 4.280422 0.977941 0.000000 6 N 7.613087 7.008314 3.892816 4.855454 4.168356 7 N 5.593300 5.933709 3.868466 2.772992 1.977342 8 N 5.646126 6.166186 2.860141 2.972138 2.558308 9 N 2.566987 5.626496 5.365699 4.194066 5.144341 10 N 9.353278 11.720247 12.329618 11.738895 12.701433 11 C 6.848784 6.460711 4.317019 4.052109 3.211246 12 C 6.916584 6.803554 2.896604 4.281352 3.817112 13 C 4.688072 6.136205 2.741034 2.421633 2.518792 14 C 3.348990 4.910647 2.960774 1.379180 1.911650 15 C 3.678013 3.695004 2.419714 2.480578 2.911768 16 C 3.538176 2.338472 3.597906 2.802701 3.115461 17 C 4.645088 1.341853 3.985898 4.126631 4.327051 18 C 5.577749 2.406809 3.566662 5.044739 5.286407 19 C 5.778355 3.573365 2.345554 4.841571 5.065266 20 C 5.096132 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743708 5.002669 4.685255 2.898314 3.849535 23 C 1.714024 5.962352 7.068383 4.493975 5.398820 24 C 2.543261 6.132227 6.679312 4.928551 5.885528 25 C 3.989094 7.154827 7.740754 6.384832 7.345176 26 C 4.700824 8.026311 9.074620 7.347285 8.293491 27 C 6.077146 9.111850 10.125505 8.682341 9.635457 28 C 6.764249 9.412931 10.019496 9.154310 10.116572 29 C 6.302512 8.693426 8.838000 8.413316 9.367000 30 C 4.986089 7.548637 7.618171 7.027710 7.980332 31 C 8.197795 10.674609 11.283780 10.585259 11.547746 32 H 7.361219 6.705651 5.273928 4.631860 3.698060 33 H 7.418531 7.315737 2.691174 4.967174 4.657723 34 H 2.937176 2.588783 4.475636 2.434940 2.754510 35 H 6.193830 2.679306 4.498694 6.012969 6.304579 36 H 3.745038 5.611558 3.075766 3.328960 4.064924 37 H 2.444074 6.549915 8.098747 5.260715 6.107856 38 H 4.422187 8.032101 9.402951 7.198755 8.112120 39 H 6.774795 9.871302 11.138640 9.475034 10.415199 40 H 7.130333 9.177230 8.989423 9.034947 9.971955 41 H 4.923529 7.136980 6.698022 6.582514 7.508550 42 H 5.270305 6.515807 2.260345 3.356432 3.554518 43 H 4.715025 6.956381 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142413 0.000000 10 N 15.679417 14.228789 13.668341 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411909 12 C 1.322275 2.198668 1.340933 7.190759 14.595180 13 C 3.609399 2.432195 1.454953 4.901671 12.349673 14 C 4.488270 2.864500 2.437875 3.775629 11.377367 15 C 4.915409 3.691514 3.263983 3.600056 10.978070 16 C 5.555298 4.180273 4.192455 4.007709 11.111547 17 C 6.122099 5.108221 5.111471 4.807783 11.350905 18 C 6.361702 5.763187 5.466676 5.079963 11.219856 19 C 5.576890 5.237809 4.670611 5.041913 11.449489 20 C 4.686531 4.161520 3.462296 4.531236 11.492471 21 C 5.775038 4.321938 3.753619 2.410103 9.955206 22 C 7.085036 5.388711 5.041789 1.300436 8.874857 23 C 9.194623 7.251436 7.177770 2.308172 7.766689 24 C 9.301471 7.561522 7.250262 1.377886 6.863525 25 C 10.628111 8.973855 8.577756 2.459862 5.388413 26 C 11.808451 10.036628 9.746804 3.743277 4.831439 27 C 13.042241 11.338139 10.981772 4.881283 3.509001 28 C 13.212297 11.681716 11.180702 5.072601 2.595985 29 C 12.179390 10.793780 10.188037 4.224936 3.509209 30 C 10.851711 9.419296 8.846514 2.838545 4.832665 31 C 14.573352 13.090207 12.553233 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167344 33 H 2.153130 3.226282 2.128805 7.334080 14.511016 34 H 5.897573 4.200333 4.476094 4.094647 11.189388 35 H 7.399931 6.847003 6.547241 5.493362 10.938685 36 H 6.015437 4.867955 4.027128 2.570922 9.722684 37 H 10.054391 8.028680 8.069317 3.351734 7.732555 38 H 11.851662 9.951795 9.798116 4.099833 5.634580 39 H 13.955107 12.179492 11.888631 5.847273 3.488691 40 H 12.497593 11.269319 10.562857 4.858263 3.489141 41 H 10.071934 8.789778 8.115158 2.463273 5.650657 42 H 3.932037 3.305300 2.070214 4.945986 12.132897 43 H 4.146371 2.796717 2.086459 5.128203 12.457071 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629360 4.123024 2.682800 1.561081 0.000000 16 C 5.025363 5.057734 3.890809 2.586368 1.481426 17 C 5.716845 5.738380 4.980423 3.819995 2.454095 18 C 6.261060 5.853374 5.294534 4.365568 2.817836 19 C 5.704939 4.907190 4.481129 3.867746 2.423448 20 C 4.782431 3.852316 3.153296 2.666037 1.471743 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881265 2.616002 2.671821 23 C 8.507116 8.406365 6.082138 4.783873 4.869880 24 C 8.797281 8.378396 6.037021 4.829447 4.722907 25 C 10.196237 9.648304 7.316592 6.184804 5.963657 26 C 11.282798 10.874424 8.502460 7.332026 7.178478 27 C 12.574576 12.065841 9.706717 8.583207 8.357165 28 C 12.881176 12.164770 9.877790 8.846277 8.505134 29 C 11.952388 11.092079 8.887295 7.932191 7.518688 30 C 10.587285 9.787420 7.557511 6.560817 6.186070 31 C 14.280098 13.503413 11.240104 10.244279 9.867130 32 H 1.080355 3.137475 4.463971 4.873774 5.391561 33 H 3.152772 1.080372 2.872422 4.072030 4.445602 34 H 5.138626 5.500289 4.171085 2.766558 2.224155 35 H 7.323291 6.900827 6.326377 5.359049 3.800848 36 H 5.939383 4.879088 2.758616 2.181423 2.210489 37 H 9.279951 9.329141 7.023067 5.722470 5.843467 38 H 11.212697 10.992926 8.606592 7.387139 7.346665 39 H 13.428541 13.008429 10.625900 9.478754 9.294087 40 H 12.381013 11.369734 9.269447 8.414289 7.924117 41 H 9.909861 8.972025 6.838772 5.934326 5.485663 42 H 4.145096 2.665501 1.087020 2.177646 2.912372 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638579 2.650385 22 C 3.088367 4.139079 4.661237 4.591739 3.875061 23 C 4.716073 5.576921 6.322553 6.625167 6.135166 24 C 4.820107 5.567351 6.005853 6.185842 5.769723 25 C 6.075326 6.647341 6.897872 7.102173 6.835431 26 C 7.137150 7.689842 8.054233 8.375376 8.134577 27 C 8.345673 8.795411 9.026516 9.347170 9.197926 28 C 8.632289 8.989424 8.994970 9.218568 9.148816 29 C 7.789020 8.126793 7.985725 8.088084 8.024979 30 C 6.479280 6.917503 6.872419 6.948614 6.786138 31 C 9.998267 10.283524 10.205740 10.433477 10.432264 32 H 5.543521 6.153894 6.823971 6.425038 5.615833 33 H 5.554502 6.156374 6.029310 4.912824 3.903061 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331259 36 H 3.477744 4.391170 4.382846 3.706783 2.727242 37 H 5.538703 6.343019 7.178195 7.586841 7.140627 38 H 7.180139 7.801634 8.349912 8.741150 8.442084 39 H 9.202474 9.649262 9.952437 10.335061 10.190216 40 H 8.292346 8.546696 8.225785 8.240616 8.248813 41 H 5.941988 6.362033 6.168057 6.101319 5.931885 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267558 2.792428 29 C 6.488081 5.517789 4.956000 3.765228 2.422362 30 C 5.126161 4.131385 3.775032 2.485999 1.400789 31 C 8.831462 7.726742 6.621629 5.705492 4.230374 32 H 6.296892 7.325055 9.051814 9.462791 10.891219 33 H 5.004972 6.456935 8.791572 8.601669 9.775848 34 H 2.958139 3.053647 4.256826 4.663248 6.006577 35 H 4.883027 5.287796 6.704064 6.300480 7.007198 36 H 1.085502 2.132785 4.487669 3.915027 4.949392 37 H 4.931486 3.482849 1.080120 2.213147 2.946130 38 H 6.298772 4.843961 2.718304 2.735407 2.162882 39 H 8.231344 6.870265 5.065256 4.654262 3.406316 40 H 6.949014 6.155083 5.899673 4.635165 3.406708 41 H 4.468476 3.732837 4.043499 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201944 7.348843 43 H 3.087868 4.117740 6.093369 6.142543 7.422066 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914591 13.233862 13.614322 12.740362 11.365444 33 H 11.060186 12.182102 12.161556 11.015156 9.765911 34 H 6.922409 8.202391 8.661274 7.960858 6.634288 35 H 8.106262 8.962463 8.855169 7.870228 6.884409 36 H 6.273928 7.337930 7.316700 6.226642 4.934854 37 H 2.908709 4.244485 5.284222 5.315802 4.317773 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616912 9.731625 9.749163 8.657182 7.387711 43 H 8.526308 9.742050 9.984987 9.069882 7.752595 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451784 4.168978 0.000000 34 H 10.057354 5.527587 6.131629 0.000000 35 H 9.979621 7.853128 7.020152 4.186052 0.000000 36 H 8.635841 6.862491 4.858609 3.969163 5.131832 37 H 6.626490 9.746356 9.768485 4.951594 7.501964 38 H 4.586214 11.770005 11.276528 6.804461 8.461637 39 H 2.674239 14.047492 13.163658 8.978559 9.868136 40 H 2.674211 13.214404 11.194973 8.584211 8.048942 41 H 4.599807 10.737224 8.879302 6.247385 6.224145 42 H 11.057764 5.194289 2.568195 4.800133 6.248910 43 H 11.347487 4.809826 3.514358 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627815 2.240306 0.000000 39 H 8.339354 4.694284 2.459221 0.000000 40 H 6.545367 6.338969 4.959201 4.302043 0.000000 41 H 4.125814 4.793305 4.296658 4.958208 2.482235 42 H 2.485727 7.482177 8.852137 10.702919 8.919391 43 H 3.242410 6.968734 8.564152 10.616250 9.503364 41 42 43 41 H 0.000000 42 H 6.563755 0.000000 43 H 7.116061 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278193 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426719699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000078 -0.000055 0.000037 Rot= 1.000000 0.000001 -0.000000 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1745 1291. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000141 -0.000001076 2 9 0.000000289 0.000001435 -0.000000100 3 9 0.000000270 0.000001289 0.000001018 4 8 0.000000124 0.000000808 -0.000000868 5 1 0.000000154 0.000001282 -0.000000805 6 7 0.000000434 0.000002485 0.000000269 7 7 0.000000312 0.000001843 -0.000000535 8 7 0.000000289 0.000001617 0.000000062 9 7 -0.000000094 -0.000000671 0.000000038 10 7 -0.000000613 -0.000003622 0.000000623 11 6 0.000000354 0.000002372 -0.000000428 12 6 0.000000432 0.000002036 0.000000371 13 6 0.000000215 0.000000972 0.000000020 14 6 0.000000075 0.000000852 -0.000000186 15 6 0.000000199 0.000000790 0.000000130 16 6 0.000000144 0.000001038 -0.000000102 17 6 0.000000165 0.000001180 0.000000176 18 6 0.000000262 0.000001276 0.000000795 19 6 0.000000222 0.000001174 0.000001089 20 6 0.000000304 0.000001092 0.000000831 21 6 0.000000074 0.000000278 0.000000092 22 6 -0.000000019 -0.000000257 -0.000000329 23 6 -0.000000203 -0.000000862 -0.000000957 24 6 -0.000000234 -0.000001025 -0.000000457 25 6 -0.000000307 -0.000001603 -0.000000203 26 6 -0.000000437 -0.000002025 -0.000000566 27 6 -0.000000470 -0.000002519 -0.000000391 28 6 -0.000000459 -0.000002641 0.000000236 29 6 -0.000000359 -0.000002266 0.000000577 30 6 -0.000000265 -0.000001702 0.000000435 31 6 -0.000000518 -0.000003254 0.000000350 32 1 0.000000445 0.000002762 -0.000000673 33 1 0.000000371 0.000001837 0.000000834 34 1 0.000000141 0.000000960 -0.000000590 35 1 0.000000240 0.000001074 0.000001025 36 1 0.000000034 0.000000055 0.000000454 37 1 -0.000000259 -0.000001004 -0.000001386 38 1 -0.000000356 -0.000001871 -0.000001061 39 1 -0.000000512 -0.000002831 -0.000000682 40 1 -0.000000382 -0.000002370 0.000001063 41 1 -0.000000231 -0.000001427 0.000000675 42 1 0.000000171 0.000000827 0.000000494 43 1 0.000000106 0.000000757 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 97 DE= 3.23D-11 DEPred=-1.09D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00175 0.00217 0.00277 0.00764 Eigenvalues --- 0.00976 0.01220 0.01350 0.01584 0.01687 Eigenvalues --- 0.01780 0.01839 0.01854 0.01998 0.02028 Eigenvalues --- 0.02095 0.02101 0.02129 0.02149 0.02176 Eigenvalues --- 0.02190 0.02205 0.02217 0.02270 0.02327 Eigenvalues --- 0.02509 0.02544 0.02565 0.02616 0.02666 Eigenvalues --- 0.03063 0.03520 0.03951 0.05056 0.05558 Eigenvalues --- 0.05673 0.05905 0.06454 0.06729 0.07388 Eigenvalues --- 0.07783 0.08261 0.09046 0.10183 0.11592 Eigenvalues --- 0.12420 0.13159 0.14032 0.15206 0.15222 Eigenvalues --- 0.15730 0.15911 0.15990 0.16012 0.16028 Eigenvalues --- 0.16199 0.17133 0.17741 0.19291 0.20818 Eigenvalues --- 0.21882 0.22061 0.22683 0.22897 0.23402 Eigenvalues --- 0.23564 0.23962 0.24088 0.24393 0.24798 Eigenvalues --- 0.25345 0.25888 0.27506 0.27699 0.28237 Eigenvalues --- 0.30020 0.30216 0.31490 0.31599 0.32423 Eigenvalues --- 0.33048 0.33301 0.34268 0.34549 0.35005 Eigenvalues --- 0.35098 0.35250 0.35340 0.35354 0.35441 Eigenvalues --- 0.35477 0.35550 0.35700 0.35939 0.36060 Eigenvalues --- 0.36972 0.37649 0.38841 0.39489 0.42082 Eigenvalues --- 0.42553 0.43397 0.44032 0.45867 0.46034 Eigenvalues --- 0.46521 0.47633 0.48286 0.48876 0.49516 Eigenvalues --- 0.50929 0.51873 0.52127 0.52533 0.53658 Eigenvalues --- 0.54184 0.56128 0.56973 0.59790 0.60665 Eigenvalues --- 0.63239 0.68821 1.29616 Eigenvalue 1 is 9.08D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50190 0.50083 0.47592 0.47486 0.06119 D76 D83 D90 D75 D78 1 -0.06073 0.06055 0.06013 -0.05988 -0.05393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.03622962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23256 0.76744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 0.00000 1.97950 A22 2.00568 -0.00000 0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00000 0.00000 2.11731 A25 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 0.00000 -0.00000 0.00000 2.03184 A27 2.14731 0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00000 0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 -0.00000 -0.00000 0.00000 -0.00000 2.08541 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 0.00000 2.07425 A36 2.08177 0.00000 -0.00000 0.00000 -0.00000 2.08177 A37 2.01782 -0.00000 -0.00000 -0.00000 -0.00000 2.01782 A38 2.06518 -0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 0.00000 0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 -0.00000 0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 0.00000 0.00000 0.00000 2.12883 A43 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08531 A44 2.18386 -0.00000 0.00000 -0.00000 -0.00000 2.18386 A45 2.03210 0.00000 -0.00000 0.00000 0.00000 2.03210 A46 2.12828 -0.00000 0.00000 0.00000 0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 0.00000 -0.00000 -0.00000 -0.00000 1.94959 A49 1.99285 -0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 0.00000 2.19238 A51 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A54 2.25114 0.00000 -0.00000 -0.00000 -0.00000 2.25113 A55 1.99648 -0.00000 0.00000 -0.00000 0.00000 1.99648 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20832 0.00000 -0.00000 0.00000 -0.00000 2.20832 A58 2.11660 0.00000 -0.00000 0.00000 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-0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.017285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649382 5.299948 7.297991 2 9 0 -1.111983 7.919029 3.843921 3 9 0 3.888029 9.620481 3.884601 4 8 0 3.115838 5.624277 4.903869 5 1 0 3.257138 5.387582 3.965584 6 7 0 5.254064 7.458854 0.949411 7 7 0 4.347814 6.054542 2.457119 8 7 0 4.950355 7.089354 3.081316 9 7 0 2.054751 7.542576 8.479397 10 7 0 -0.391128 9.414554 15.446004 11 6 0 4.553202 6.322042 1.180069 12 6 0 5.482198 7.915816 2.169064 13 6 0 4.939615 7.173849 4.533774 14 6 0 3.540225 6.926816 5.063321 15 6 0 2.419421 8.004968 4.927829 16 6 0 1.063705 7.508230 4.596301 17 6 0 0.116923 8.358486 4.155745 18 6 0 0.344865 9.789865 4.256592 19 6 0 1.632339 10.179318 4.202705 20 6 0 2.658073 9.344005 4.365641 21 6 0 3.076236 7.577515 6.296752 22 6 0 2.297394 6.917377 7.365223 23 6 0 1.011297 5.521754 8.873277 24 6 0 1.324773 6.764744 9.351568 25 6 0 0.953788 7.318425 10.667675 26 6 0 0.291784 6.537771 11.624938 27 6 0 -0.057307 7.071987 12.854860 28 6 0 0.257853 8.405331 13.143955 29 6 0 0.922015 9.194956 12.199163 30 6 0 1.265446 8.649997 10.970978 31 6 0 -0.101671 8.964304 14.419095 32 1 0 4.184396 5.675256 0.397241 33 1 0 6.010528 8.819298 2.437002 34 1 0 0.834934 6.457440 4.724303 35 1 0 -0.487028 10.425643 4.554556 36 1 0 3.703393 8.371752 6.689404 37 1 0 0.448397 4.732510 9.349613 38 1 0 0.048668 5.501892 11.415352 39 1 0 -0.569157 6.464375 13.592436 40 1 0 1.163734 10.226420 12.429818 41 1 0 1.779270 9.252140 10.231322 42 1 0 5.326237 8.148698 4.819788 43 1 0 5.585193 6.391822 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943885 5.281734 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701012 5.050964 4.280422 0.977941 0.000000 6 N 7.613085 7.008316 3.892816 4.855453 4.168354 7 N 5.593298 5.933709 3.868466 2.772991 1.977341 8 N 5.646126 6.166188 2.860142 2.972138 2.558308 9 N 2.566987 5.626506 5.365702 4.194065 5.144341 10 N 9.353277 11.720263 12.329625 11.738894 12.701433 11 C 6.848782 6.460711 4.317019 4.052108 3.211244 12 C 6.916584 6.803557 2.896606 4.281352 3.817112 13 C 4.688073 6.136206 2.741034 2.421633 2.518792 14 C 3.348990 4.910647 2.960774 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480577 2.911768 16 C 3.538171 2.338471 3.597906 2.802700 3.115461 17 C 4.645082 1.341852 3.985898 4.126630 4.327052 18 C 5.577743 2.406809 3.566662 5.044738 5.286408 19 C 5.778350 3.573365 2.345554 4.841570 5.065266 20 C 5.096129 4.063997 1.349307 3.786240 4.021468 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743707 5.002672 4.685255 2.898314 3.849535 23 C 1.714024 5.962354 7.068383 4.493974 5.398820 24 C 2.543261 6.132237 6.679314 4.928550 5.885527 25 C 3.989094 7.154842 7.740758 6.384830 7.345175 26 C 4.700824 8.026373 9.074629 7.347280 8.293489 27 C 6.077146 9.111907 10.125514 8.682337 9.635455 28 C 6.764248 9.412947 10.019501 9.154308 10.116571 29 C 6.302511 8.693400 8.838000 8.413319 9.367001 30 C 4.986088 7.548605 7.618170 7.027713 7.980334 31 C 8.197793 10.674626 11.283786 10.585257 11.547745 32 H 7.361216 6.705650 5.273927 4.631858 3.698059 33 H 7.418532 7.315741 2.691178 4.967174 4.657723 34 H 2.937172 2.588783 4.475636 2.434939 2.754510 35 H 6.193822 2.679307 4.498694 6.012968 6.304580 36 H 3.745039 5.611558 3.075766 3.328961 4.064924 37 H 2.444076 6.549911 8.098746 5.260716 6.107857 38 H 4.422186 8.032200 9.402961 7.198745 8.112114 39 H 6.774795 9.871384 11.138652 9.475028 10.415195 40 H 7.130332 9.177177 8.989421 9.034951 9.971958 41 H 4.923528 7.136906 6.698015 6.582520 7.508553 42 H 5.270306 6.515807 2.260346 3.356432 3.554518 43 H 4.715026 6.956382 3.797843 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613639 6.142412 0.000000 10 N 15.679419 14.228788 13.668340 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411910 12 C 1.322275 2.198669 1.340933 7.190759 14.595182 13 C 3.609399 2.432195 1.454953 4.901668 12.349671 14 C 4.488270 2.864499 2.437875 3.775628 11.377367 15 C 4.915409 3.691513 3.263983 3.600060 10.978075 16 C 5.555299 4.180273 4.192456 4.007716 11.111556 17 C 6.122101 5.108221 5.111473 4.807791 11.350918 18 C 6.361705 5.763189 5.466679 5.079971 11.219870 19 C 5.576892 5.237809 4.670613 5.041918 11.449501 20 C 4.686532 4.161519 3.462297 4.531241 11.492479 21 C 5.775038 4.321937 3.753619 2.410102 9.955207 22 C 7.085036 5.388709 5.041789 1.300436 8.874857 23 C 9.194622 7.251434 7.177769 2.308172 7.766688 24 C 9.301470 7.561520 7.250261 1.377886 6.863524 25 C 10.628111 8.973853 8.577754 2.459862 5.388413 26 C 11.808449 10.036622 9.746794 3.743275 4.831439 27 C 13.042240 11.338135 10.981764 4.881282 3.509001 28 C 13.212299 11.681714 11.180701 5.072601 2.595985 29 C 12.179393 10.793782 10.188043 4.224939 3.509209 30 C 10.851714 9.419298 8.846521 2.838549 4.832665 31 C 14.573354 13.090206 12.553232 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167345 33 H 2.153130 3.226282 2.128805 7.334080 14.511019 34 H 5.897571 4.200330 4.476094 4.094656 11.189398 35 H 7.399935 6.847004 6.547244 5.493369 10.938700 36 H 6.015437 4.867954 4.027128 2.570920 9.722684 37 H 10.054391 8.028680 8.069318 3.351734 7.732550 38 H 11.851657 9.951785 9.798098 4.099828 5.634581 39 H 13.955105 12.179485 11.888619 5.847270 3.488691 40 H 12.497598 11.269324 10.562868 4.858267 3.489140 41 H 10.071938 8.789783 8.115172 2.463278 5.650657 42 H 3.932037 3.305300 2.070214 4.945983 12.132894 43 H 4.146371 2.796718 2.086459 5.128197 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622997 1.516489 0.000000 15 C 4.629359 4.123025 2.682800 1.561080 0.000000 16 C 5.025363 5.057736 3.890809 2.586368 1.481427 17 C 5.716845 5.738383 4.980424 3.819995 2.454095 18 C 6.261062 5.853378 5.294535 4.365568 2.817836 19 C 5.704940 4.907194 4.481130 3.867745 2.423447 20 C 4.782431 3.852319 3.153297 2.666037 1.471743 21 C 5.471571 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881264 2.616002 2.671822 23 C 8.507115 8.406365 6.082137 4.783873 4.869880 24 C 8.797280 8.378396 6.037018 4.829446 4.722910 25 C 10.196236 9.648304 7.316588 6.184803 5.963661 26 C 11.282797 10.874418 8.502442 7.332021 7.178494 27 C 12.574576 12.065836 9.706703 8.583203 8.357180 28 C 12.881176 12.164771 9.877786 8.846277 8.505139 29 C 11.952389 11.092086 8.887304 7.932195 7.518683 30 C 10.587286 9.787426 7.557521 6.560821 6.186063 31 C 14.280098 13.503414 11.240101 10.244279 9.867135 32 H 1.080356 3.137476 4.463971 4.873773 5.391560 33 H 3.152772 1.080372 2.872422 4.072031 4.445604 34 H 5.138623 5.500289 4.171085 2.766558 2.224155 35 H 7.323293 6.900831 6.326377 5.359048 3.800848 36 H 5.939383 4.879089 2.758616 2.181424 2.210489 37 H 9.279951 9.329142 7.023068 5.722471 5.843466 38 H 11.212694 10.992913 8.606563 7.387129 7.346688 39 H 13.428540 13.008421 10.625878 9.478748 9.294108 40 H 12.381015 11.369746 9.269465 8.414296 7.924105 41 H 9.909862 8.972037 6.838796 5.934334 5.485642 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901952 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638578 2.650385 22 C 3.088369 4.139081 4.661238 4.591740 3.875062 23 C 4.716075 5.576922 6.322553 6.625167 6.135166 24 C 4.820113 5.567359 6.005860 6.185847 5.769727 25 C 6.075335 6.647353 6.897883 7.102181 6.835437 26 C 7.137183 7.689890 8.054281 8.375410 8.134597 27 C 8.345704 8.795455 9.026561 9.347202 9.197945 28 C 8.632298 8.989436 8.994983 9.218579 9.148823 29 C 7.789007 8.126772 7.985703 8.088070 8.024973 30 C 6.479262 6.917476 6.872390 6.948594 6.786128 31 C 9.998276 10.283537 10.205753 10.433488 10.432272 32 H 5.543520 6.153894 6.823972 6.425038 5.615832 33 H 5.554505 6.156379 6.029316 4.912830 3.903065 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706782 2.727242 37 H 5.538700 6.343015 7.178190 7.586837 7.140626 38 H 7.180192 7.801710 8.349987 8.741202 8.442112 39 H 9.202517 9.649326 9.952502 10.335107 10.190242 40 H 8.292319 8.546652 8.225737 8.240583 8.248798 41 H 5.941946 6.361969 6.167987 6.101268 5.931859 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101131 4.723531 3.020203 2.507348 1.401436 27 C 7.285837 5.975336 4.404332 3.778571 2.422152 28 C 7.450688 6.306146 5.207819 4.267557 2.792428 29 C 6.488084 5.517791 4.955997 3.765228 2.422362 30 C 5.126165 4.131387 3.775030 2.485998 1.400789 31 C 8.831463 7.726742 6.621627 5.705492 4.230374 32 H 6.296891 7.325054 9.051813 9.462790 10.891219 33 H 5.004974 6.456936 8.791572 8.601669 9.775848 34 H 2.958141 3.053652 4.256829 4.663256 6.006587 35 H 4.883025 5.287796 6.704063 6.300486 7.007210 36 H 1.085502 2.132784 4.487669 3.915025 4.949390 37 H 4.931486 3.482850 1.080120 2.213146 2.946127 38 H 6.298765 4.843957 2.718307 2.735406 2.162881 39 H 8.231341 6.870263 5.065257 4.654262 3.406316 40 H 6.949019 6.155086 5.899670 4.635165 3.406708 41 H 4.468482 3.732840 4.043495 2.677251 2.147342 42 H 2.751395 4.143583 6.476906 6.201941 7.348839 43 H 3.087867 4.117737 6.093366 6.142537 7.422058 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914593 13.233864 13.614322 12.740360 11.365442 33 H 11.060179 12.182096 12.161557 11.015165 9.765921 34 H 6.922443 8.202421 8.661284 7.960848 6.634274 35 H 8.106318 8.962517 8.855184 7.870198 6.884371 36 H 6.273918 7.337922 7.316700 6.226650 4.934863 37 H 2.908711 4.244484 5.284217 5.315795 4.317766 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616894 9.731610 9.749160 8.657193 7.387723 43 H 8.526277 9.742022 9.984979 9.069894 7.752611 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451786 4.168978 0.000000 34 H 10.057365 5.527583 6.131630 0.000000 35 H 9.979637 7.853130 7.020158 4.186052 0.000000 36 H 8.635841 6.862490 4.858610 3.969165 5.131830 37 H 6.626485 9.746354 9.768486 4.951594 7.501957 38 H 4.586215 11.770008 11.276512 6.804515 8.461727 39 H 2.674239 14.047496 13.163648 8.978602 9.868215 40 H 2.674211 13.214402 11.194989 8.584188 8.048880 41 H 4.599807 10.737220 8.879320 6.247350 6.224058 42 H 11.057761 5.194289 2.568195 4.800133 6.248910 43 H 11.347479 4.809827 3.514358 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627797 2.240315 0.000000 39 H 8.339341 4.694286 2.459222 0.000000 40 H 6.545381 6.338960 4.959201 4.302043 0.000000 41 H 4.125835 4.793297 4.296658 4.958208 2.482235 42 H 2.485727 7.482177 8.852106 10.702895 8.919412 43 H 3.242409 6.968735 8.564101 10.616210 9.503391 41 42 43 41 H 0.000000 42 H 6.563784 0.000000 43 H 7.116099 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425344689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000058 0.000042 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1944. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2108 404. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 -0.000000160 -0.000000960 2 9 0.000000215 0.000001415 -0.000000095 3 9 0.000000244 0.000001306 0.000000995 4 8 0.000000106 0.000000720 -0.000000709 5 1 0.000000157 0.000001297 -0.000000891 6 7 0.000000443 0.000002477 0.000000119 7 7 0.000000342 0.000001926 -0.000000479 8 7 0.000000269 0.000001597 -0.000000000 9 7 -0.000000094 -0.000000657 -0.000000051 10 7 -0.000000600 -0.000003652 0.000000572 11 6 0.000000456 0.000002451 -0.000000451 12 6 0.000000310 0.000001904 0.000000434 13 6 0.000000192 0.000000947 0.000000036 14 6 0.000000267 0.000000932 -0.000000198 15 6 -0.000000036 0.000000762 0.000000137 16 6 0.000000340 0.000001016 -0.000000114 17 6 0.000000212 0.000001365 0.000000158 18 6 0.000000194 0.000001070 0.000000806 19 6 0.000000321 0.000001255 0.000001087 20 6 0.000000276 0.000001086 0.000000884 21 6 0.000000030 0.000000159 0.000000101 22 6 -0.000000080 -0.000000086 -0.000000351 23 6 -0.000000241 -0.000000869 -0.000000971 24 6 -0.000000217 -0.000001053 -0.000000404 25 6 -0.000000301 -0.000001621 -0.000000243 26 6 -0.000000413 -0.000002016 -0.000000580 27 6 -0.000000494 -0.000002553 -0.000000434 28 6 -0.000000462 -0.000002610 0.000000288 29 6 -0.000000369 -0.000002277 0.000000617 30 6 -0.000000242 -0.000001671 0.000000421 31 6 -0.000000530 -0.000003225 0.000000374 32 1 0.000000440 0.000002778 -0.000000654 33 1 0.000000375 0.000001847 0.000000844 34 1 0.000000137 0.000001016 -0.000000563 35 1 0.000000256 0.000001087 0.000001006 36 1 0.000000075 0.000000029 0.000000434 37 1 -0.000000249 -0.000001067 -0.000001382 38 1 -0.000000402 -0.000001877 -0.000001042 39 1 -0.000000535 -0.000002841 -0.000000702 40 1 -0.000000346 -0.000002368 0.000001059 41 1 -0.000000192 -0.000001422 0.000000684 42 1 0.000000169 0.000000771 0.000000481 43 1 0.000000107 0.000000814 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000031 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 98 DE= -4.05D-11 DEPred=-2.02D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00173 0.00247 0.00282 0.00680 Eigenvalues --- 0.00988 0.01058 0.01338 0.01588 0.01678 Eigenvalues --- 0.01785 0.01803 0.01848 0.01990 0.02027 Eigenvalues --- 0.02095 0.02100 0.02127 0.02149 0.02175 Eigenvalues --- 0.02191 0.02205 0.02219 0.02266 0.02343 Eigenvalues --- 0.02515 0.02545 0.02560 0.02656 0.02698 Eigenvalues --- 0.03202 0.03460 0.03926 0.05203 0.05589 Eigenvalues --- 0.05760 0.05953 0.06730 0.06830 0.07366 Eigenvalues --- 0.07548 0.08206 0.08993 0.09952 0.11033 Eigenvalues --- 0.11650 0.13180 0.13963 0.15157 0.15292 Eigenvalues --- 0.15655 0.15939 0.15986 0.16004 0.16032 Eigenvalues --- 0.16196 0.17062 0.17749 0.19178 0.20811 Eigenvalues --- 0.21658 0.21998 0.22697 0.22780 0.23322 Eigenvalues --- 0.23718 0.23863 0.24025 0.24344 0.24779 Eigenvalues --- 0.25253 0.25832 0.27246 0.27667 0.27950 Eigenvalues --- 0.29215 0.30302 0.31263 0.31661 0.32434 Eigenvalues --- 0.32943 0.33538 0.34093 0.34600 0.35007 Eigenvalues --- 0.35044 0.35199 0.35335 0.35407 0.35447 Eigenvalues --- 0.35489 0.35544 0.35698 0.35945 0.36062 Eigenvalues --- 0.36533 0.37376 0.39258 0.39759 0.42315 Eigenvalues --- 0.42613 0.43529 0.45114 0.45888 0.46312 Eigenvalues --- 0.46705 0.47721 0.48439 0.49386 0.49957 Eigenvalues --- 0.50323 0.51737 0.52066 0.52654 0.53489 Eigenvalues --- 0.54435 0.55845 0.56949 0.59517 0.60706 Eigenvalues --- 0.63420 0.68777 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.26747586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59944 0.40056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 0.00000 -0.00000 0.00000 -0.00000 2.11731 A25 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A26 2.03184 0.00000 -0.00000 0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 -0.00000 -0.00000 -0.00000 2.14731 A28 1.94764 -0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 -0.00000 -0.00000 0.00000 0.00000 2.07649 A30 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10661 A31 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08541 -0.00000 0.00000 0.00000 0.00000 2.08541 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 -0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 -0.00000 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0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.194544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649385 5.299948 7.297993 2 9 0 -1.111983 7.919009 3.843914 3 9 0 3.888021 9.620485 3.884602 4 8 0 3.115845 5.624277 4.903872 5 1 0 3.257145 5.387583 3.965588 6 7 0 5.254062 7.458861 0.949412 7 7 0 4.347820 6.054544 2.457121 8 7 0 4.950355 7.089360 3.081317 9 7 0 2.054749 7.542577 8.479398 10 7 0 -0.391118 9.414554 15.446008 11 6 0 4.553206 6.322044 1.180070 12 6 0 5.482194 7.915824 2.169064 13 6 0 4.939615 7.173856 4.533775 14 6 0 3.540226 6.926819 5.063323 15 6 0 2.419418 8.004966 4.927828 16 6 0 1.063705 7.508222 4.596299 17 6 0 0.116920 8.358472 4.155739 18 6 0 0.344855 9.789852 4.256584 19 6 0 1.632328 10.179311 4.202699 20 6 0 2.658065 9.344003 4.365639 21 6 0 3.076234 7.577517 6.296752 22 6 0 2.297394 6.917378 7.365223 23 6 0 1.011299 5.521753 8.873279 24 6 0 1.324772 6.764745 9.351569 25 6 0 0.953788 7.318426 10.667676 26 6 0 0.291755 6.537782 11.624927 27 6 0 -0.057333 7.071998 12.854850 28 6 0 0.257857 8.405332 13.143957 29 6 0 0.922047 9.194948 12.199177 30 6 0 1.265476 8.649989 10.970991 31 6 0 -0.101663 8.964305 14.419098 32 1 0 4.184404 5.675256 0.397243 33 1 0 6.010517 8.819310 2.437001 34 1 0 0.834938 6.457431 4.724304 35 1 0 -0.487042 10.425627 4.554543 36 1 0 3.703388 8.371757 6.689403 37 1 0 0.448404 4.732506 9.349616 38 1 0 0.048613 5.501912 11.415331 39 1 0 -0.569204 6.464393 13.592417 40 1 0 1.163789 10.226404 12.429841 41 1 0 1.779321 9.252125 10.231344 42 1 0 5.326234 8.148707 4.819788 43 1 0 5.585197 6.391832 4.942430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139581 0.000000 3 F 5.943884 5.281734 0.000000 4 O 2.826218 4.925834 4.195812 0.000000 5 H 3.701013 5.050961 4.280423 0.977941 0.000000 6 N 7.613086 7.008310 3.892818 4.855453 4.168355 7 N 5.593300 5.933707 3.868468 2.772992 1.977342 8 N 5.646128 6.166184 2.860142 2.972138 2.558308 9 N 2.566987 5.626509 5.365699 4.194065 5.144340 10 N 9.353277 11.720277 12.329621 11.738894 12.701433 11 C 6.848783 6.460707 4.317022 4.052109 3.211245 12 C 6.916585 6.803551 2.896606 4.281352 3.817112 13 C 4.688075 6.136205 2.741034 2.421633 2.518792 14 C 3.348991 4.910647 2.960773 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480577 2.911767 16 C 3.538169 2.338472 3.597906 2.802700 3.115459 17 C 4.645081 1.341852 3.985899 4.126630 4.327049 18 C 5.577742 2.406809 3.566662 5.044738 5.286406 19 C 5.778349 3.573365 2.345554 4.841570 5.065265 20 C 5.096128 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865614 3.263615 2.399339 3.203571 22 C 1.743708 5.002673 4.685253 2.898314 3.849535 23 C 1.714024 5.962355 7.068382 4.493975 5.398820 24 C 2.543261 6.132240 6.679312 4.928551 5.885527 25 C 3.989094 7.154847 7.740755 6.384831 7.345175 26 C 4.700824 8.026358 9.074624 7.347282 8.293490 27 C 6.077146 9.111897 10.125509 8.682338 9.635455 28 C 6.764249 9.412958 10.019498 9.154308 10.116571 29 C 6.302511 8.693429 8.837999 8.413317 9.367001 30 C 4.986088 7.548634 7.618170 7.027711 7.980333 31 C 8.197794 10.674639 11.283783 10.585257 11.547745 32 H 7.361217 6.705646 5.273931 4.631859 3.698060 33 H 7.418532 7.315734 2.691175 4.967174 4.657723 34 H 2.937169 2.588783 4.475637 2.434939 2.754508 35 H 6.193821 2.679306 4.498694 6.012968 6.304577 36 H 3.745039 5.611559 3.075763 3.328960 4.064923 37 H 2.444075 6.549913 8.098745 5.260716 6.107857 38 H 4.422187 8.032167 9.402956 7.198749 8.112116 39 H 6.774795 9.871364 11.138646 9.475030 10.415196 40 H 7.130332 9.177219 8.989421 9.034949 9.971956 41 H 4.923528 7.136953 6.698017 6.582517 7.508552 42 H 5.270308 6.515807 2.260345 3.356432 3.554518 43 H 4.715029 6.956380 3.797842 2.586179 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142411 0.000000 10 N 15.679417 14.228788 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411910 12 C 1.322275 2.198669 1.340933 7.190758 14.595179 13 C 3.609399 2.432195 1.454953 4.901668 12.349668 14 C 4.488270 2.864500 2.437874 3.775628 11.377366 15 C 4.915407 3.691513 3.263982 3.600061 10.978077 16 C 5.555296 4.180272 4.192454 4.007718 11.111562 17 C 6.122096 5.108219 5.111470 4.807795 11.350929 18 C 6.361699 5.763186 5.466676 5.079975 11.219881 19 C 5.576888 5.237809 4.670610 5.041920 11.449507 20 C 4.686531 4.161520 3.462296 4.531240 11.492480 21 C 5.775038 4.321938 3.753619 2.410102 9.955206 22 C 7.085035 5.388710 5.041789 1.300436 8.874856 23 C 9.194623 7.251436 7.177770 2.308172 7.766688 24 C 9.301470 7.561522 7.250261 1.377886 6.863524 25 C 10.628110 8.973854 8.577754 2.459862 5.388413 26 C 11.808450 10.036625 9.746798 3.743276 4.831439 27 C 13.042240 11.338137 10.981766 4.881282 3.509001 28 C 13.212298 11.681715 11.180700 5.072601 2.595985 29 C 12.179391 10.793781 10.188039 4.224938 3.509209 30 C 10.851712 9.419297 8.846517 2.838547 4.832665 31 C 14.573353 13.090207 12.553230 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167346 33 H 2.153131 3.226282 2.128805 7.334078 14.511014 34 H 5.897570 4.200331 4.476093 4.094656 11.189403 35 H 7.399928 6.847002 6.547241 5.493375 10.938715 36 H 6.015436 4.867955 4.027128 2.570920 9.722682 37 H 10.054391 8.028681 8.069318 3.351734 7.732553 38 H 11.851659 9.951790 9.798105 4.099830 5.634580 39 H 13.955106 12.179488 11.888623 5.847271 3.488691 40 H 12.497595 11.269322 10.562861 4.858265 3.489140 41 H 10.071935 8.789781 8.115165 2.463276 5.650656 42 H 3.932037 3.305300 2.070214 4.945983 12.132891 43 H 4.146371 2.796717 2.086459 5.128198 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622996 1.516489 0.000000 15 C 4.629359 4.123023 2.682800 1.561080 0.000000 16 C 5.025361 5.057732 3.890808 2.586368 1.481426 17 C 5.716842 5.738377 4.980423 3.819995 2.454095 18 C 6.261058 5.853372 5.294534 4.365568 2.817836 19 C 5.704939 4.907190 4.481130 3.867746 2.423448 20 C 4.782431 3.852316 3.153297 2.666037 1.471744 21 C 5.471571 4.789666 2.596771 1.469709 1.577363 22 C 6.610539 6.175752 3.881265 2.616002 2.671822 23 C 8.507116 8.406365 6.082138 4.783874 4.869880 24 C 8.797281 8.378395 6.037019 4.829447 4.722910 25 C 10.196237 9.648303 7.316588 6.184803 5.963662 26 C 11.282798 10.874419 8.502448 7.332023 7.178490 27 C 12.574576 12.065837 9.706707 8.583205 8.357177 28 C 12.881176 12.164768 9.877785 8.846276 8.505141 29 C 11.952389 11.092081 8.887297 7.932193 7.518690 30 C 10.587286 9.787422 7.557514 6.560819 6.186070 31 C 14.280098 13.503411 11.240099 10.244279 9.867137 32 H 1.080355 3.137476 4.463971 4.873774 5.391560 33 H 3.152772 1.080372 2.872422 4.072029 4.445601 34 H 5.138623 5.500286 4.171084 2.766558 2.224155 35 H 7.323289 6.900825 6.326378 5.359049 3.800848 36 H 5.939383 4.879088 2.758616 2.181423 2.210490 37 H 9.279952 9.329141 7.023069 5.722472 5.843466 38 H 11.212696 10.992917 8.606574 7.387133 7.346680 39 H 13.428541 13.008423 10.625885 9.478750 9.294102 40 H 12.381014 11.369738 9.269454 8.414292 7.924115 41 H 9.909862 8.972030 6.838783 5.934330 5.485655 42 H 4.145096 2.665502 1.087020 2.177647 2.912373 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650384 22 C 3.088369 4.139082 4.661239 4.591740 3.875061 23 C 4.716075 5.576923 6.322554 6.625167 6.135165 24 C 4.820115 5.567362 6.005862 6.185848 5.769726 25 C 6.075337 6.647358 6.897887 7.102183 6.835437 26 C 7.137175 7.689879 8.054270 8.375401 8.134590 27 C 8.345698 8.795448 9.026553 9.347196 9.197940 28 C 8.632303 8.989445 8.994992 9.218583 9.148824 29 C 7.789022 8.126795 7.985728 8.088086 8.024979 30 C 6.479278 6.917501 6.872416 6.948610 6.786136 31 C 9.998282 10.283547 10.205763 10.433493 10.432273 32 H 5.543518 6.153890 6.823969 6.425037 5.615833 33 H 5.554500 6.156372 6.029309 4.912823 3.903061 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382847 3.706783 2.727241 37 H 5.538701 6.343017 7.178192 7.586838 7.140625 38 H 7.180174 7.801685 8.349962 8.741183 8.442101 39 H 9.202506 9.649310 9.952486 10.335094 10.190233 40 H 8.292341 8.546687 8.225775 8.240608 8.248809 41 H 5.941972 6.362009 6.168031 6.101298 5.931874 42 H 4.316170 5.255655 5.274912 4.260176 2.958735 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101132 4.723532 3.020202 2.507348 1.401436 27 C 7.285838 5.975336 4.404332 3.778571 2.422152 28 C 7.450687 6.306146 5.207820 4.267557 2.792428 29 C 6.488083 5.517790 4.955998 3.765228 2.422362 30 C 5.126163 4.131386 3.775031 2.485999 1.400789 31 C 8.831462 7.726741 6.621628 5.705492 4.230374 32 H 6.296891 7.325054 9.051814 9.462791 10.891220 33 H 5.004972 6.456934 8.791572 8.601667 9.775846 34 H 2.958140 3.053651 4.256828 4.663256 6.006589 35 H 4.883028 5.287798 6.704065 6.300491 7.007217 36 H 1.085502 2.132784 4.487669 3.915025 4.949389 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298768 4.843959 2.718306 2.735406 2.162881 39 H 8.231342 6.870264 5.065257 4.654262 3.406316 40 H 6.949016 6.155084 5.899671 4.635165 3.406708 41 H 4.468479 3.732839 4.043497 2.677251 2.147343 42 H 2.751396 4.143583 6.476908 6.201942 7.348839 43 H 3.087868 4.117739 6.093369 6.142539 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914593 13.233865 13.614323 12.740362 11.365444 33 H 11.060180 12.182096 12.161553 11.015158 9.765913 34 H 6.922434 8.202415 8.661287 7.960861 6.634287 35 H 8.106306 8.962509 8.855197 7.870231 6.884404 36 H 6.273921 7.337924 7.316698 6.226644 4.934857 37 H 2.908711 4.244485 5.284220 5.315799 4.317770 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616900 9.731614 9.749158 8.657185 7.387715 43 H 8.526288 9.742030 9.984978 9.069884 7.752600 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451781 4.168978 0.000000 34 H 10.057369 5.527583 6.131627 0.000000 35 H 9.979651 7.853125 7.020150 4.186052 0.000000 36 H 8.635838 6.862490 4.858608 3.969164 5.131833 37 H 6.626488 9.746355 9.768485 4.951594 7.501960 38 H 4.586215 11.770007 11.276517 6.804496 8.461697 39 H 2.674239 14.047496 13.163650 8.978591 9.868196 40 H 2.674211 13.214404 11.194978 8.584206 8.048929 41 H 4.599807 10.737222 8.879309 6.247372 6.224113 42 H 11.057758 5.194290 2.568195 4.800133 6.248912 43 H 11.347477 4.809826 3.514359 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627804 2.240312 0.000000 39 H 8.339345 4.694286 2.459222 0.000000 40 H 6.545373 6.338965 4.959201 4.302043 0.000000 41 H 4.125824 4.793301 4.296658 4.958209 2.482235 42 H 2.485728 7.482178 8.852118 10.702903 8.919399 43 H 3.242410 6.968737 8.564121 10.616223 9.503374 41 42 43 41 H 0.000000 42 H 6.563768 0.000000 43 H 7.116079 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424512120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000019 -0.000015 0.000010 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2331 1821. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2631 2472. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000000186 -0.000001066 2 9 0.000000225 0.000001408 -0.000000114 3 9 0.000000181 0.000001243 0.000001051 4 8 0.000000108 0.000000926 -0.000000800 5 1 0.000000171 0.000001226 -0.000000878 6 7 0.000000451 0.000002499 0.000000163 7 7 0.000000276 0.000001896 -0.000000522 8 7 0.000000293 0.000001548 -0.000000024 9 7 -0.000000203 -0.000000714 0.000000065 10 7 -0.000000612 -0.000003657 0.000000577 11 6 0.000000392 0.000002420 -0.000000325 12 6 0.000000408 0.000001984 0.000000410 13 6 0.000000125 0.000000992 0.000000067 14 6 0.000000124 0.000000634 -0.000000196 15 6 0.000000248 0.000000983 0.000000222 16 6 0.000000117 0.000000994 -0.000000119 17 6 0.000000234 0.000001221 0.000000204 18 6 0.000000293 0.000001246 0.000000789 19 6 0.000000321 0.000001120 0.000001126 20 6 0.000000271 0.000001130 0.000000705 21 6 0.000000074 0.000000275 0.000000065 22 6 -0.000000049 -0.000000259 -0.000000280 23 6 -0.000000170 -0.000000714 -0.000000970 24 6 -0.000000175 -0.000001023 -0.000000391 25 6 -0.000000273 -0.000001588 -0.000000199 26 6 -0.000000288 -0.000001942 -0.000000691 27 6 -0.000000462 -0.000002700 -0.000000417 28 6 -0.000000428 -0.000002720 0.000000067 29 6 -0.000000310 -0.000002164 0.000000454 30 6 -0.000000349 -0.000001872 0.000000325 31 6 -0.000000613 -0.000003044 0.000000727 32 1 0.000000455 0.000002780 -0.000000690 33 1 0.000000376 0.000001843 0.000000817 34 1 0.000000134 0.000000952 -0.000000605 35 1 0.000000227 0.000001107 0.000001039 36 1 0.000000026 0.000000077 0.000000466 37 1 -0.000000254 -0.000000993 -0.000001379 38 1 -0.000000378 -0.000001924 -0.000001040 39 1 -0.000000523 -0.000002840 -0.000000650 40 1 -0.000000395 -0.000002334 0.000001083 41 1 -0.000000262 -0.000001424 0.000000712 42 1 0.000000178 0.000000846 0.000000483 43 1 0.000000140 0.000000750 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000057 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 99 DE= 2.68D-11 DEPred=-7.19D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00085 0.00205 0.00232 0.00568 Eigenvalues --- 0.00826 0.01045 0.01372 0.01585 0.01698 Eigenvalues --- 0.01793 0.01843 0.01847 0.01979 0.02028 Eigenvalues --- 0.02055 0.02097 0.02128 0.02148 0.02175 Eigenvalues --- 0.02183 0.02204 0.02213 0.02232 0.02278 Eigenvalues --- 0.02483 0.02531 0.02553 0.02638 0.02704 Eigenvalues --- 0.02887 0.03522 0.03853 0.04779 0.05496 Eigenvalues --- 0.05607 0.05887 0.06279 0.06715 0.07294 Eigenvalues --- 0.07552 0.08254 0.08596 0.09854 0.11173 Eigenvalues --- 0.11684 0.13140 0.13450 0.15089 0.15236 Eigenvalues --- 0.15587 0.15873 0.15969 0.16007 0.16037 Eigenvalues --- 0.16126 0.17122 0.17789 0.19173 0.20811 Eigenvalues --- 0.21397 0.21693 0.22021 0.22830 0.23103 Eigenvalues --- 0.23555 0.23974 0.24040 0.24207 0.24817 Eigenvalues --- 0.25386 0.25895 0.26311 0.27810 0.28010 Eigenvalues --- 0.29074 0.30403 0.31432 0.31598 0.32310 Eigenvalues --- 0.33020 0.33240 0.34196 0.34522 0.34973 Eigenvalues --- 0.35009 0.35163 0.35295 0.35384 0.35437 Eigenvalues --- 0.35465 0.35547 0.35706 0.35947 0.36060 Eigenvalues --- 0.36921 0.37620 0.38639 0.39778 0.41586 Eigenvalues --- 0.42519 0.42973 0.43762 0.45895 0.46027 Eigenvalues --- 0.46558 0.47639 0.48572 0.48940 0.49479 Eigenvalues --- 0.51341 0.52089 0.52358 0.53279 0.53513 Eigenvalues --- 0.54301 0.56715 0.57537 0.59341 0.61646 Eigenvalues --- 0.63456 0.68384 1.29407 Eigenvalue 1 is 1.02D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.48146 0.48109 0.45703 0.45666 -0.11027 D76 D79 D77 D80 D78 1 -0.10541 -0.09871 -0.09629 -0.09385 -0.09142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.92177587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18629 0.81371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 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D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.643574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649374 5.299952 7.297989 2 9 0 -1.111980 7.919017 3.843906 3 9 0 3.888028 9.620485 3.884610 4 8 0 3.115841 5.624277 4.903872 5 1 0 3.257141 5.387582 3.965588 6 7 0 5.254062 7.458859 0.949413 7 7 0 4.347818 6.054543 2.457121 8 7 0 4.950355 7.089357 3.081318 9 7 0 2.054751 7.542576 8.479399 10 7 0 -0.391119 9.414552 15.446010 11 6 0 4.553205 6.322043 1.180071 12 6 0 5.482194 7.915821 2.169066 13 6 0 4.939615 7.173851 4.533776 14 6 0 3.540225 6.926817 5.063323 15 6 0 2.419419 8.004967 4.927827 16 6 0 1.063706 7.508226 4.596296 17 6 0 0.116924 8.358479 4.155734 18 6 0 0.344861 9.789857 4.256579 19 6 0 1.632335 10.179316 4.202698 20 6 0 2.658069 9.344004 4.365640 21 6 0 3.076233 7.577516 6.296752 22 6 0 2.297391 6.917379 7.365223 23 6 0 1.011291 5.521757 8.873277 24 6 0 1.324771 6.764746 9.351569 25 6 0 0.953789 7.318426 10.667677 26 6 0 0.291775 6.537775 11.624935 27 6 0 -0.057314 7.071990 12.854858 28 6 0 0.257858 8.405330 13.143959 29 6 0 0.922030 9.194953 12.199171 30 6 0 1.265459 8.649994 10.970985 31 6 0 -0.101663 8.964303 14.419100 32 1 0 4.184402 5.675256 0.397243 33 1 0 6.010520 8.819305 2.437004 34 1 0 0.834936 6.457436 4.724301 35 1 0 -0.487036 10.425634 4.554534 36 1 0 3.703388 8.371755 6.689404 37 1 0 0.448390 4.732513 9.349612 38 1 0 0.048649 5.501900 11.415346 39 1 0 -0.569171 6.464380 13.592432 40 1 0 1.163758 10.226413 12.429830 41 1 0 1.779290 9.252135 10.231332 42 1 0 5.326237 8.148701 4.819791 43 1 0 5.585194 6.391824 4.942430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139579 0.000000 3 F 5.943882 5.281735 0.000000 4 O 2.826218 4.925833 4.195813 0.000000 5 H 3.701012 5.050960 4.280425 0.977940 0.000000 6 N 7.613086 7.008304 3.892821 4.855454 4.168356 7 N 5.593301 5.933704 3.868472 2.772993 1.977343 8 N 5.646128 6.166181 2.860144 2.972139 2.558309 9 N 2.566987 5.626516 5.365696 4.194064 5.144340 10 N 9.353277 11.720285 12.329618 11.738893 12.701432 11 C 6.848783 6.460702 4.317025 4.052110 3.211247 12 C 6.916585 6.803546 2.896608 4.281352 3.817113 13 C 4.688076 6.136204 2.741034 2.421633 2.518792 14 C 3.348991 4.910647 2.960773 1.379180 1.911650 15 C 3.678008 3.695003 2.419713 2.480578 2.911767 16 C 3.538168 2.338472 3.597906 2.802700 3.115458 17 C 4.645079 1.341853 3.985899 4.126630 4.327048 18 C 5.577740 2.406809 3.566662 5.044738 5.286405 19 C 5.778348 3.573366 2.345554 4.841572 5.065267 20 C 5.096125 4.063996 1.349307 3.786241 4.021468 21 C 2.868048 4.865615 3.263612 2.399339 3.203571 22 C 1.743707 5.002675 4.685251 2.898313 3.849534 23 C 1.714024 5.962357 7.068379 4.493975 5.398820 24 C 2.543261 6.132246 6.679309 4.928550 5.885527 25 C 3.989094 7.154856 7.740752 6.384830 7.345174 26 C 4.700824 8.026380 9.074623 7.347279 8.293488 27 C 6.077145 9.111917 10.125508 8.682336 9.635454 28 C 6.764248 9.412966 10.019495 9.154308 10.116570 29 C 6.302511 8.693426 8.837995 8.413318 9.367001 30 C 4.986088 7.548629 7.618165 7.027712 7.980333 31 C 8.197793 10.674647 11.283780 10.585257 11.547745 32 H 7.361217 6.705640 5.273935 4.631860 3.698061 33 H 7.418532 7.315730 2.691175 4.967174 4.657724 34 H 2.937167 2.588783 4.475637 2.434939 2.754507 35 H 6.193821 2.679305 4.498694 6.012969 6.304577 36 H 3.745040 5.611559 3.075758 3.328960 4.064923 37 H 2.444075 6.549913 8.098742 5.260716 6.107856 38 H 4.422186 8.032199 9.402955 7.198745 8.112114 39 H 6.774794 9.871391 11.138645 9.475028 10.415194 40 H 7.130332 9.177208 8.989415 9.034950 9.971957 41 H 4.923528 7.136936 6.698011 6.582519 7.508553 42 H 5.270309 6.515807 2.260345 3.356432 3.554518 43 H 4.715031 6.956379 3.797842 2.586179 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142411 0.000000 10 N 15.679417 14.228789 13.668339 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411910 12 C 1.322275 2.198669 1.340933 7.190757 14.595179 13 C 3.609399 2.432195 1.454953 4.901667 12.349669 14 C 4.488270 2.864500 2.437875 3.775628 11.377367 15 C 4.915406 3.691513 3.263982 3.600062 10.978079 16 C 5.555293 4.180270 4.192452 4.007722 11.111566 17 C 6.122091 5.108216 5.111468 4.807801 11.350935 18 C 6.361694 5.763184 5.466674 5.079981 11.219889 19 C 5.576885 5.237809 4.670610 5.041924 11.449511 20 C 4.686530 4.161521 3.462296 4.531241 11.492481 21 C 5.775037 4.321938 3.753619 2.410102 9.955207 22 C 7.085035 5.388711 5.041789 1.300436 8.874857 23 C 9.194623 7.251437 7.177770 2.308172 7.766687 24 C 9.301470 7.561522 7.250261 1.377886 6.863524 25 C 10.628110 8.973855 8.577754 2.459862 5.388412 26 C 11.808449 10.036624 9.746795 3.743275 4.831439 27 C 13.042240 11.338136 10.981764 4.881282 3.509001 28 C 13.212298 11.681716 11.180700 5.072602 2.595985 29 C 12.179391 10.793783 10.188041 4.224939 3.509209 30 C 10.851712 9.419299 8.846519 2.838549 4.832665 31 C 14.573353 13.090207 12.553231 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167347 33 H 2.153131 3.226282 2.128805 7.334077 14.511014 34 H 5.897567 4.200330 4.476092 4.094660 11.189406 35 H 7.399922 6.846999 6.547239 5.493384 10.938727 36 H 6.015436 4.867955 4.027128 2.570919 9.722683 37 H 10.054391 8.028682 8.069319 3.351734 7.732551 38 H 11.851657 9.951787 9.798101 4.099828 5.634580 39 H 13.955105 12.179487 11.888620 5.847271 3.488692 40 H 12.497597 11.269325 10.562865 4.858267 3.489140 41 H 10.071937 8.789784 8.115169 2.463279 5.650656 42 H 3.932037 3.305300 2.070214 4.945982 12.132892 43 H 4.146372 2.796716 2.086459 5.128197 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622996 1.516489 0.000000 15 C 4.629358 4.123022 2.682801 1.561081 0.000000 16 C 5.025358 5.057729 3.890808 2.586368 1.481426 17 C 5.716837 5.738373 4.980422 3.819995 2.454095 18 C 6.261054 5.853368 5.294534 4.365569 2.817836 19 C 5.704937 4.907187 4.481131 3.867747 2.423449 20 C 4.782431 3.852315 3.153298 2.666037 1.471743 21 C 5.471571 4.789666 2.596772 1.469709 1.577363 22 C 6.610539 6.175752 3.881265 2.616002 2.671823 23 C 8.507116 8.406365 6.082139 4.783874 4.869880 24 C 8.797281 8.378395 6.037019 4.829446 4.722911 25 C 10.196237 9.648302 7.316588 6.184803 5.963664 26 C 11.282798 10.874417 8.502444 7.332021 7.178494 27 C 12.574577 12.065835 9.706703 8.583204 8.357181 28 C 12.881177 12.164768 9.877785 8.846276 8.505143 29 C 11.952389 11.092082 8.887301 7.932194 7.518689 30 C 10.587287 9.787423 7.557518 6.560821 6.186068 31 C 14.280099 13.503411 11.240099 10.244279 9.867139 32 H 1.080355 3.137476 4.463971 4.873774 5.391559 33 H 3.152772 1.080372 2.872422 4.072029 4.445599 34 H 5.138621 5.500284 4.171084 2.766559 2.224155 35 H 7.323284 6.900821 6.326379 5.359050 3.800849 36 H 5.939382 4.879087 2.758616 2.181423 2.210489 37 H 9.279952 9.329142 7.023070 5.722472 5.843466 38 H 11.212695 10.992913 8.606566 7.387130 7.346686 39 H 13.428540 13.008420 10.625879 9.478748 9.294108 40 H 12.381016 11.369741 9.269461 8.414295 7.924112 41 H 9.909863 8.972033 6.838792 5.934334 5.485651 42 H 4.145096 2.665502 1.087020 2.177647 2.912374 43 H 3.901951 3.166185 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346169 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635644 3.735153 4.064130 3.638580 2.650384 22 C 3.088371 4.139085 4.661242 4.591742 3.875060 23 C 4.716076 5.576925 6.322556 6.625168 6.135164 24 C 4.820118 5.567367 6.005868 6.185851 5.769726 25 C 6.075342 6.647365 6.897895 7.102188 6.835437 26 C 7.137186 7.689896 8.054287 8.375412 8.134595 27 C 8.345708 8.795464 9.026570 9.347206 9.197944 28 C 8.632307 8.989452 8.994999 9.218587 9.148825 29 C 7.789020 8.126793 7.985725 8.088083 8.024977 30 C 6.479275 6.917497 6.872412 6.948607 6.786132 31 C 9.998286 10.283554 10.205771 10.433498 10.432274 32 H 5.543515 6.153886 6.823964 6.425035 5.615833 33 H 5.554498 6.156368 6.029305 4.912821 3.903060 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391171 4.382848 3.706784 2.727240 37 H 5.538701 6.343017 7.178192 7.586838 7.140623 38 H 7.180190 7.801710 8.349986 8.741200 8.442108 39 H 9.202519 9.649332 9.952507 10.335109 10.190240 40 H 8.292335 8.546678 8.225765 8.240600 8.248804 41 H 5.941963 6.361995 6.168015 6.101286 5.931866 42 H 4.316171 5.255656 5.274913 4.260178 2.958737 43 H 4.670119 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101131 4.723531 3.020202 2.507348 1.401436 27 C 7.285838 5.975336 4.404331 3.778571 2.422152 28 C 7.450688 6.306147 5.207819 4.267557 2.792428 29 C 6.488085 5.517791 4.955997 3.765228 2.422362 30 C 5.126165 4.131388 3.775030 2.485999 1.400789 31 C 8.831463 7.726742 6.621627 5.705492 4.230374 32 H 6.296891 7.325054 9.051814 9.462791 10.891220 33 H 5.004971 6.456933 8.791571 8.601666 9.775845 34 H 2.958141 3.053652 4.256830 4.663259 6.006592 35 H 4.883030 5.287803 6.704068 6.300499 7.007228 36 H 1.085502 2.132784 4.487669 3.915025 4.949389 37 H 4.931486 3.482850 1.080120 2.213147 2.946128 38 H 6.298766 4.843957 2.718307 2.735406 2.162881 39 H 8.231341 6.870263 5.065256 4.654262 3.406316 40 H 6.949019 6.155086 5.899670 4.635165 3.406708 41 H 4.468482 3.732841 4.043496 2.677252 2.147343 42 H 2.751397 4.143584 6.476908 6.201941 7.348839 43 H 3.087869 4.117739 6.093370 6.142538 7.422058 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722540 32 H 11.914594 13.233865 13.614324 12.740362 11.365444 33 H 11.060176 12.182094 12.161553 11.015159 9.765915 34 H 6.922444 8.202424 8.661291 7.960859 6.634285 35 H 8.106329 8.962532 8.855208 7.870230 6.884401 36 H 6.273919 7.337922 7.316699 6.226647 4.934861 37 H 2.908711 4.244484 5.284218 5.315797 4.317767 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616895 9.731610 9.749158 8.657189 7.387720 43 H 8.526280 9.742024 9.984978 9.069890 7.752607 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451781 4.168978 0.000000 34 H 10.057372 5.527581 6.131625 0.000000 35 H 9.979662 7.853119 7.020147 4.186052 0.000000 36 H 8.635839 6.862490 4.858607 3.969165 5.131836 37 H 6.626486 9.746356 9.768485 4.951594 7.501961 38 H 4.586215 11.770008 11.276511 6.804512 8.461729 39 H 2.674239 14.047497 13.163645 8.978603 9.868226 40 H 2.674211 13.214404 11.194982 8.584201 8.048919 41 H 4.599807 10.737222 8.879313 6.247363 6.224096 42 H 11.057759 5.194290 2.568195 4.800134 6.248914 43 H 11.347478 4.809825 3.514360 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627799 2.240314 0.000000 39 H 8.339342 4.694285 2.459222 0.000000 40 H 6.545378 6.338962 4.959201 4.302043 0.000000 41 H 4.125831 4.793299 4.296658 4.958209 2.482235 42 H 2.485728 7.482179 8.852109 10.702896 8.919407 43 H 3.242412 6.968738 8.564107 10.616213 9.503385 41 42 43 41 H 0.000000 42 H 6.563778 0.000000 43 H 7.116092 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423625639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000017 0.000013 -0.000009 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2345 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000146 -0.000001030 2 9 0.000000237 0.000001395 -0.000000122 3 9 0.000000344 0.000001246 0.000001010 4 8 0.000000117 0.000000954 -0.000000733 5 1 0.000000183 0.000001167 -0.000001034 6 7 0.000000412 0.000002460 0.000000283 7 7 0.000000282 0.000001888 -0.000000485 8 7 0.000000255 0.000001614 0.000000042 9 7 -0.000000174 -0.000000738 -0.000000132 10 7 -0.000000586 -0.000003692 0.000000503 11 6 0.000000378 0.000002423 -0.000000394 12 6 0.000000451 0.000001960 0.000000426 13 6 0.000000082 0.000000934 0.000000030 14 6 0.000000092 0.000000793 -0.000000232 15 6 0.000000199 0.000000745 0.000000321 16 6 0.000000066 0.000001017 -0.000000136 17 6 0.000000314 0.000001263 0.000000215 18 6 0.000000336 0.000001220 0.000000804 19 6 0.000000113 0.000001060 0.000001117 20 6 0.000000293 0.000001243 0.000000708 21 6 0.000000049 0.000000278 0.000000097 22 6 -0.000000067 -0.000000190 -0.000000199 23 6 -0.000000186 -0.000000763 -0.000001017 24 6 -0.000000178 -0.000001042 -0.000000401 25 6 -0.000000286 -0.000001595 -0.000000174 26 6 -0.000000362 -0.000001917 -0.000000610 27 6 -0.000000428 -0.000002420 -0.000000436 28 6 -0.000000453 -0.000002720 0.000000150 29 6 -0.000000406 -0.000002346 0.000000643 30 6 -0.000000303 -0.000001817 0.000000363 31 6 -0.000000569 -0.000003102 0.000000600 32 1 0.000000463 0.000002771 -0.000000719 33 1 0.000000357 0.000001885 0.000000795 34 1 0.000000138 0.000000967 -0.000000600 35 1 0.000000280 0.000001106 0.000001033 36 1 0.000000041 0.000000085 0.000000471 37 1 -0.000000274 -0.000001025 -0.000001354 38 1 -0.000000407 -0.000001945 -0.000001090 39 1 -0.000000547 -0.000002825 -0.000000683 40 1 -0.000000353 -0.000002365 0.000001083 41 1 -0.000000192 -0.000001432 0.000000663 42 1 0.000000161 0.000000880 0.000000476 43 1 0.000000183 0.000000726 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 100 DE= -1.77D-11 DEPred=-1.64D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00093 0.00190 0.00264 0.00534 Eigenvalues --- 0.00767 0.01090 0.01226 0.01527 0.01683 Eigenvalues --- 0.01754 0.01819 0.01844 0.01951 0.02023 Eigenvalues --- 0.02085 0.02104 0.02111 0.02148 0.02155 Eigenvalues --- 0.02192 0.02197 0.02207 0.02241 0.02307 Eigenvalues --- 0.02393 0.02523 0.02552 0.02586 0.02658 Eigenvalues --- 0.03209 0.03388 0.03696 0.05191 0.05552 Eigenvalues --- 0.05717 0.05953 0.06470 0.06732 0.07395 Eigenvalues --- 0.07551 0.08225 0.08848 0.09541 0.11212 Eigenvalues --- 0.11561 0.13098 0.13264 0.15029 0.15265 Eigenvalues --- 0.15478 0.15923 0.15972 0.15994 0.16025 Eigenvalues --- 0.16153 0.17035 0.17785 0.19189 0.20616 Eigenvalues --- 0.20851 0.21899 0.22463 0.22669 0.23300 Eigenvalues --- 0.23658 0.23752 0.24042 0.24268 0.24755 Eigenvalues --- 0.25219 0.25729 0.27358 0.27510 0.27752 Eigenvalues --- 0.28732 0.30225 0.31244 0.31435 0.32330 Eigenvalues --- 0.32614 0.33406 0.34024 0.34543 0.34992 Eigenvalues --- 0.35018 0.35185 0.35315 0.35417 0.35447 Eigenvalues --- 0.35477 0.35538 0.35703 0.35940 0.36065 Eigenvalues --- 0.36475 0.37277 0.38825 0.39269 0.42391 Eigenvalues --- 0.42650 0.43299 0.44017 0.45893 0.46030 Eigenvalues --- 0.46773 0.47775 0.48249 0.48927 0.49377 Eigenvalues --- 0.50377 0.51618 0.52014 0.52544 0.53188 Eigenvalues --- 0.54496 0.55422 0.56921 0.59463 0.59952 Eigenvalues --- 0.63332 0.68780 1.29544 Eigenvalue 1 is 6.75D-05 Eigenvector: D88 D87 D86 D85 D79 1 0.49564 0.49214 0.46917 0.46567 -0.08082 D77 D75 D80 D83 D90 1 -0.07289 -0.07234 -0.06620 0.06586 0.06062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.03069555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85899 0.14101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 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D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.032621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649383 5.299948 7.297991 2 9 0 -1.111986 7.919026 3.843923 3 9 0 3.888025 9.620481 3.884594 4 8 0 3.115838 5.624277 4.903869 5 1 0 3.257135 5.387584 3.965584 6 7 0 5.254075 7.458850 0.949412 7 7 0 4.347812 6.054545 2.457119 8 7 0 4.950354 7.089356 3.081316 9 7 0 2.054745 7.542578 8.479395 10 7 0 -0.391121 9.414549 15.446008 11 6 0 4.553207 6.322040 1.180069 12 6 0 5.482206 7.915813 2.169065 13 6 0 4.939613 7.173852 4.533774 14 6 0 3.540223 6.926817 5.063321 15 6 0 2.419419 8.004969 4.927829 16 6 0 1.063703 7.508230 4.596303 17 6 0 0.116920 8.358485 4.155746 18 6 0 0.344861 9.789864 4.256590 19 6 0 1.632336 10.179316 4.202701 20 6 0 2.658070 9.344005 4.365637 21 6 0 3.076234 7.577516 6.296751 22 6 0 2.297390 6.917379 7.365221 23 6 0 1.011297 5.521753 8.873277 24 6 0 1.324770 6.764745 9.351567 25 6 0 0.953786 7.318426 10.667674 26 6 0 0.291779 6.537773 11.624936 27 6 0 -0.057310 7.071988 12.854858 28 6 0 0.257855 8.405331 13.143956 29 6 0 0.922020 9.194955 12.199165 30 6 0 1.265450 8.649997 10.970979 31 6 0 -0.101665 8.964303 14.419097 32 1 0 4.184402 5.675254 0.397242 33 1 0 6.010537 8.819294 2.437004 34 1 0 0.834932 6.457440 4.724308 35 1 0 -0.487032 10.425643 4.554552 36 1 0 3.703393 8.371752 6.689404 37 1 0 0.448401 4.732506 9.349613 38 1 0 0.048659 5.501895 11.415349 39 1 0 -0.569161 6.464376 13.592434 40 1 0 1.163743 10.226417 12.429822 41 1 0 1.779276 9.252139 10.231325 42 1 0 5.326232 8.148704 4.819787 43 1 0 5.585194 6.391829 4.942431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943888 5.281733 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701012 5.050962 4.280420 0.977941 0.000000 6 N 7.613088 7.008330 3.892818 4.855455 4.168357 7 N 5.593297 5.933709 3.868460 2.772990 1.977341 8 N 5.646126 6.166189 2.860138 2.972138 2.558309 9 N 2.566987 5.626500 5.365706 4.194066 5.144340 10 N 9.353276 11.720265 12.329631 11.738894 12.701432 11 C 6.848783 6.460719 4.317016 4.052109 3.211246 12 C 6.916586 6.803567 2.896609 4.281354 3.817114 13 C 4.688073 6.136206 2.741033 2.421634 2.518794 14 C 3.348989 4.910647 2.960775 1.379180 1.911650 15 C 3.678011 3.695005 2.419715 2.480578 2.911767 16 C 3.538171 2.338472 3.597906 2.802701 3.115460 17 C 4.645083 1.341852 3.985898 4.126632 4.327050 18 C 5.577745 2.406809 3.566662 5.044740 5.286406 19 C 5.778351 3.573364 2.345554 4.841570 5.065263 20 C 5.096131 4.063997 1.349307 3.786241 4.021466 21 C 2.868048 4.865612 3.263620 2.399340 3.203572 22 C 1.743708 5.002667 4.685258 2.898314 3.849535 23 C 1.714024 5.962352 7.068387 4.493975 5.398819 24 C 2.543261 6.132233 6.679319 4.928550 5.885527 25 C 3.989094 7.154838 7.740762 6.384830 7.345174 26 C 4.700824 8.026367 9.074633 7.347280 8.293488 27 C 6.077146 9.111902 10.125519 8.682337 9.635454 28 C 6.764248 9.412946 10.019506 9.154308 10.116570 29 C 6.302510 8.693402 8.838006 8.413318 9.367000 30 C 4.986088 7.548605 7.618176 7.027713 7.980333 31 C 8.197793 10.674626 11.283792 10.585257 11.547744 32 H 7.361217 6.705658 5.273924 4.631859 3.698059 33 H 7.418535 7.315753 2.691185 4.967176 4.657726 34 H 2.937169 2.588784 4.475636 2.434940 2.754510 35 H 6.193826 2.679307 4.498694 6.012970 6.304578 36 H 3.745038 5.611559 3.075772 3.328960 4.064923 37 H 2.444075 6.549911 8.098750 5.260715 6.107855 38 H 4.422187 8.032192 9.402965 7.198746 8.112114 39 H 6.774794 9.871379 11.138656 9.475028 10.415194 40 H 7.130331 9.177181 8.989427 9.034951 9.971957 41 H 4.923528 7.136910 6.698021 6.582520 7.508553 42 H 5.270305 6.515804 2.260344 3.356433 3.554519 43 H 4.715027 6.956383 3.797841 2.586183 2.717093 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181893 6.613638 6.142412 0.000000 10 N 15.679423 14.228786 13.668339 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411911 12 C 1.322275 2.198669 1.340933 7.190762 14.595184 13 C 3.609399 2.432195 1.454953 4.901668 12.349668 14 C 4.488273 2.864497 2.437874 3.775629 11.377367 15 C 4.915416 3.691511 3.263983 3.600058 10.978076 16 C 5.555309 4.180272 4.192457 4.007712 11.111556 17 C 6.122114 5.108220 5.111474 4.807786 11.350921 18 C 6.361716 5.763186 5.466679 5.079969 11.219876 19 C 5.576901 5.237805 4.670611 5.041917 11.449507 20 C 4.686538 4.161516 3.462295 4.531241 11.492483 21 C 5.775042 4.321935 3.753618 2.410103 9.955207 22 C 7.085039 5.388708 5.041789 1.300436 8.874856 23 C 9.194626 7.251433 7.177769 2.308172 7.766687 24 C 9.301474 7.561519 7.250261 1.377887 6.863524 25 C 10.628115 8.973852 8.577754 2.459862 5.388412 26 C 11.808453 10.036621 9.746794 3.743275 4.831438 27 C 13.042244 11.338133 10.981764 4.881281 3.509000 28 C 13.212302 11.681713 11.180700 5.072601 2.595985 29 C 12.179396 10.793780 10.188041 4.224938 3.509210 30 C 10.851717 9.419296 8.846519 2.838548 4.832665 31 C 14.573357 13.090204 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167347 33 H 2.153131 3.226282 2.128805 7.334084 14.511022 34 H 5.897583 4.200332 4.476096 4.094648 11.189394 35 H 7.399946 6.847001 6.547243 5.493368 10.938708 36 H 6.015440 4.867952 4.027127 2.570921 9.722684 37 H 10.054394 8.028678 8.069317 3.351735 7.732552 38 H 11.851661 9.951785 9.798099 4.099828 5.634579 39 H 13.955109 12.179484 11.888618 5.847270 3.488690 40 H 12.497602 11.269321 10.562866 4.858266 3.489142 41 H 10.071942 8.789781 8.115170 2.463278 5.650657 42 H 3.932036 3.305300 2.070213 4.945983 12.132892 43 H 4.146368 2.796721 2.086459 5.128198 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.623000 1.516489 0.000000 15 C 4.629363 4.123031 2.682799 1.561080 0.000000 16 C 5.025369 5.057744 3.890809 2.586368 1.481427 17 C 5.716852 5.738392 4.980424 3.819996 2.454096 18 C 6.261066 5.853387 5.294534 4.365569 2.817836 19 C 5.704942 4.907201 4.481127 3.867745 2.423447 20 C 4.782432 3.852324 3.153295 2.666037 1.471744 21 C 5.471572 4.789670 2.596770 1.469709 1.577362 22 C 6.610540 6.175756 3.881264 2.616002 2.671821 23 C 8.507117 8.406368 6.082137 4.783873 4.869881 24 C 8.797282 8.378399 6.037018 4.829447 4.722910 25 C 10.196238 9.648307 7.316587 6.184803 5.963661 26 C 11.282798 10.874420 8.502442 7.332021 7.178493 27 C 12.574577 12.065839 9.706702 8.583203 8.357179 28 C 12.881177 12.164773 9.877784 8.846276 8.505139 29 C 11.952390 11.092088 8.887301 7.932194 7.518684 30 C 10.587287 9.787429 7.557519 6.560821 6.186063 31 C 14.280099 13.503416 11.240098 10.244278 9.867136 32 H 1.080355 3.137476 4.463971 4.873774 5.391563 33 H 3.152772 1.080372 2.872421 4.072034 4.445611 34 H 5.138631 5.500297 4.171085 2.766558 2.224155 35 H 7.323297 6.900840 6.326377 5.359049 3.800849 36 H 5.939383 4.879091 2.758613 2.181423 2.210490 37 H 9.279952 9.329143 7.023067 5.722471 5.843467 38 H 11.212696 10.992916 8.606564 7.387130 7.346687 39 H 13.428541 13.008423 10.625877 9.478748 9.294107 40 H 12.381016 11.369747 9.269461 8.414295 7.924106 41 H 9.909863 8.972039 6.838793 5.934334 5.485644 42 H 4.145095 2.665501 1.087020 2.177646 2.912369 43 H 3.901952 3.166180 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332826 0.000000 21 C 2.635641 3.735151 4.064128 3.638578 2.650386 22 C 3.088365 4.139078 4.661237 4.591738 3.875062 23 C 4.716073 5.576922 6.322555 6.625169 6.135168 24 C 4.820110 5.567357 6.005860 6.185848 5.769729 25 C 6.075332 6.647351 6.897884 7.102183 6.835439 26 C 7.137180 7.689887 8.054280 8.375410 8.134598 27 C 8.345701 8.795452 9.026561 9.347204 9.197947 28 C 8.632297 8.989436 8.994986 9.218582 9.148826 29 C 7.789007 8.126774 7.985708 8.088074 8.024976 30 C 6.479262 6.917478 6.872394 6.948598 6.786132 31 C 9.998276 10.283538 10.205757 10.433492 10.432275 32 H 5.543525 6.153900 6.823976 6.425040 5.615833 33 H 5.554514 6.156390 6.029327 4.912840 3.903074 34 H 1.082996 2.110160 3.400585 3.841911 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382849 3.706785 2.727246 37 H 5.538700 6.343016 7.178194 7.586840 7.140629 38 H 7.180187 7.801705 8.349984 8.741200 8.442113 39 H 9.202514 9.649323 9.952502 10.335108 10.190244 40 H 8.292320 8.546656 8.225744 8.240589 8.248802 41 H 5.941947 6.361973 6.167994 6.101274 5.931864 42 H 4.316167 5.255652 5.274908 4.260170 2.958730 43 H 4.670122 5.864181 6.283161 5.524251 4.197152 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101131 4.723531 3.020203 2.507347 1.401436 27 C 7.285837 5.975335 4.404332 3.778570 2.422152 28 C 7.450687 6.306146 5.207820 4.267557 2.792428 29 C 6.488084 5.517790 4.955997 3.765228 2.422362 30 C 5.126164 4.131387 3.775030 2.485999 1.400789 31 C 8.831462 7.726741 6.621627 5.705491 4.230374 32 H 6.296892 7.325055 9.051814 9.462792 10.891220 33 H 5.004977 6.456939 8.791575 8.601673 9.775852 34 H 2.958138 3.053645 4.256825 4.663250 6.006581 35 H 4.883026 5.287795 6.704067 6.300488 7.007212 36 H 1.085502 2.132784 4.487669 3.915026 4.949390 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298766 4.843957 2.718307 2.735406 2.162881 39 H 8.231341 6.870263 5.065257 4.654261 3.406316 40 H 6.949018 6.155084 5.899670 4.635165 3.406708 41 H 4.468482 3.732840 4.043496 2.677252 2.147343 42 H 2.751394 4.143582 6.476906 6.201940 7.348838 43 H 3.087866 4.117738 6.093367 6.142537 7.422057 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722540 32 H 11.914594 13.233866 13.614323 12.740362 11.365443 33 H 11.060182 12.182099 12.161560 11.015168 9.765923 34 H 6.922436 8.202415 8.661279 7.960845 6.634270 35 H 8.106319 8.962519 8.855189 7.870205 6.884377 36 H 6.273919 7.337922 7.316699 6.226649 4.934863 37 H 2.908712 4.244486 5.284220 5.315798 4.317769 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616894 9.731609 9.749158 8.657190 7.387720 43 H 8.526278 9.742021 9.984976 9.069890 7.752607 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451788 4.168979 0.000000 34 H 10.057360 5.527591 6.131639 0.000000 35 H 9.979643 7.853134 7.020169 4.186052 0.000000 36 H 8.635840 6.862491 4.858613 3.969163 5.131834 37 H 6.626487 9.746355 9.768488 4.951591 7.501963 38 H 4.586214 11.770009 11.276516 6.804507 8.461725 39 H 2.674239 14.047497 13.163650 8.978596 9.868216 40 H 2.674211 13.214403 11.194991 8.584185 8.048890 41 H 4.599807 10.737221 8.879322 6.247348 6.224067 42 H 11.057758 5.194289 2.568194 4.800131 6.248906 43 H 11.347475 4.809828 3.514351 4.755719 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627798 2.240316 0.000000 39 H 8.339341 4.694287 2.459221 0.000000 40 H 6.545380 6.338963 4.959201 4.302043 0.000000 41 H 4.125834 4.793300 4.296659 4.958209 2.482235 42 H 2.485724 7.482177 8.852107 10.702894 8.919407 43 H 3.242404 6.968734 8.564104 10.616210 9.503385 41 42 43 41 H 0.000000 42 H 6.563779 0.000000 43 H 7.116093 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423938096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2664 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3311 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000000116 -0.000001132 2 9 0.000000199 0.000001383 -0.000000083 3 9 0.000000176 0.000001319 0.000001016 4 8 0.000000146 0.000001014 -0.000000801 5 1 0.000000208 0.000001236 -0.000000879 6 7 0.000000361 0.000002447 0.000000100 7 7 0.000000405 0.000001910 -0.000000471 8 7 0.000000419 0.000001385 0.000000247 9 7 0.000000001 -0.000000804 0.000000182 10 7 -0.000000574 -0.000003545 0.000000604 11 6 0.000000511 0.000002597 -0.000000402 12 6 0.000000218 0.000001932 0.000000266 13 6 0.000000088 0.000000942 -0.000000027 14 6 0.000000105 0.000000858 -0.000000119 15 6 -0.000000039 0.000000952 -0.000000114 16 6 0.000000148 0.000001052 -0.000000111 17 6 0.000000426 0.000001224 0.000000162 18 6 0.000000110 0.000000996 0.000000786 19 6 0.000000336 0.000001646 0.000000957 20 6 0.000000353 0.000000645 0.000001070 21 6 0.000000114 0.000000280 0.000000241 22 6 -0.000000025 -0.000000478 -0.000000326 23 6 -0.000000040 -0.000000809 -0.000000982 24 6 -0.000000315 -0.000000866 -0.000000512 25 6 -0.000000271 -0.000001516 -0.000000156 26 6 -0.000000398 -0.000001919 -0.000000615 27 6 -0.000000400 -0.000002491 -0.000000342 28 6 -0.000000443 -0.000002551 0.000000196 29 6 -0.000000364 -0.000002346 0.000000649 30 6 -0.000000282 -0.000001888 0.000000307 31 6 -0.000000643 -0.000003341 0.000000487 32 1 0.000000444 0.000002791 -0.000000709 33 1 0.000000396 0.000001873 0.000000800 34 1 0.000000123 0.000001012 -0.000000634 35 1 0.000000250 0.000001106 0.000001064 36 1 -0.000000039 0.000000124 0.000000432 37 1 -0.000000262 -0.000000912 -0.000001334 38 1 -0.000000420 -0.000001965 -0.000001128 39 1 -0.000000568 -0.000002804 -0.000000690 40 1 -0.000000359 -0.000002367 0.000001086 41 1 -0.000000245 -0.000001468 0.000000690 42 1 0.000000184 0.000000803 0.000000499 43 1 0.000000105 0.000000658 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000067 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 101 DE= -1.32D-11 DEPred=-1.03D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00009 0.00151 0.00177 0.00275 0.00640 Eigenvalues --- 0.00680 0.01032 0.01214 0.01537 0.01685 Eigenvalues --- 0.01752 0.01816 0.01846 0.01965 0.02015 Eigenvalues --- 0.02079 0.02100 0.02112 0.02148 0.02154 Eigenvalues --- 0.02186 0.02196 0.02206 0.02255 0.02295 Eigenvalues --- 0.02451 0.02524 0.02551 0.02590 0.02648 Eigenvalues --- 0.03225 0.03252 0.03832 0.05131 0.05528 Eigenvalues --- 0.05766 0.05949 0.06502 0.06735 0.07302 Eigenvalues --- 0.07487 0.08239 0.09021 0.09522 0.10868 Eigenvalues --- 0.11501 0.13172 0.14044 0.14952 0.15269 Eigenvalues --- 0.15516 0.15919 0.15977 0.15993 0.16033 Eigenvalues --- 0.16180 0.16984 0.17724 0.19089 0.20829 Eigenvalues --- 0.21518 0.21914 0.22460 0.22734 0.23350 Eigenvalues --- 0.23676 0.23751 0.24067 0.24262 0.24765 Eigenvalues --- 0.25433 0.25847 0.27040 0.27795 0.28191 Eigenvalues --- 0.29348 0.30228 0.31236 0.31506 0.31856 Eigenvalues --- 0.32756 0.33262 0.34110 0.34545 0.34963 Eigenvalues --- 0.34995 0.35197 0.35317 0.35419 0.35440 Eigenvalues --- 0.35493 0.35525 0.35697 0.35941 0.36067 Eigenvalues --- 0.36232 0.37305 0.38767 0.39581 0.41972 Eigenvalues --- 0.42504 0.43323 0.44059 0.45875 0.46053 Eigenvalues --- 0.46686 0.47845 0.48466 0.48809 0.49965 Eigenvalues --- 0.50239 0.51736 0.52072 0.52663 0.53590 Eigenvalues --- 0.54633 0.56169 0.56940 0.59495 0.60644 Eigenvalues --- 0.63277 0.68791 1.29452 Eigenvalue 1 is 9.17D-05 Eigenvector: D88 D87 D86 D85 D79 1 0.49948 0.49772 0.47480 0.47304 -0.06672 D83 D77 D75 D90 D92 1 0.06602 -0.06424 -0.06413 0.06032 0.05857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.71774380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016573 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53574 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.95001 0.00000 0.00000 0.00001 0.00001 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98079 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00001 0.00001 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64710 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 0.00001 0.00001 1.87031 A3 1.79478 -0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88823 A17 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 0.00000 -0.00001 -0.00001 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10861 0.00000 0.00000 0.00001 0.00001 2.10861 A26 2.03184 -0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 0.00000 0.00001 0.00001 2.07650 A30 2.10662 -0.00000 0.00000 -0.00001 -0.00001 2.10661 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10007 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00001 0.00001 2.01782 A38 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 -0.00000 0.00000 -0.00001 -0.00001 2.15295 A41 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 0.00000 0.00000 0.00001 0.00001 2.08532 A44 2.18386 0.00000 0.00000 -0.00000 -0.00000 2.18386 A45 2.03210 0.00000 0.00000 0.00000 0.00000 2.03210 A46 2.12828 -0.00000 0.00000 0.00001 0.00001 2.12829 A47 1.93502 0.00000 0.00000 -0.00001 -0.00001 1.93501 A48 1.94959 -0.00000 0.00000 -0.00000 -0.00000 1.94958 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19237 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A54 2.25114 -0.00000 0.00000 0.00000 0.00000 2.25114 A55 1.99648 -0.00000 0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20832 -0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00001 0.00001 3.14169 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00000 0.00858 D2 3.13760 0.00000 0.00000 0.00002 0.00002 3.13762 D3 -0.00895 0.00000 0.00000 0.00001 0.00001 -0.00894 D4 3.13218 -0.00000 0.00000 0.00002 0.00002 3.13220 D5 -0.89829 0.00000 0.00000 0.00003 0.00003 -0.89825 D6 1.64392 0.00000 0.00000 0.00003 0.00003 1.64395 D7 2.86346 0.00000 0.00000 0.00003 0.00003 2.86348 D8 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00131 D13 3.13372 -0.00000 0.00000 -0.00002 -0.00002 3.13369 D14 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 -0.00000 0.00000 -0.00000 -0.00000 3.13436 D18 -3.13697 0.00000 0.00000 0.00002 0.00002 -3.13694 D19 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D20 -0.82721 -0.00000 0.00000 -0.00002 -0.00002 -0.82724 D21 -2.98055 -0.00000 0.00000 -0.00003 -0.00003 -2.98058 D22 1.22567 -0.00000 0.00000 -0.00003 -0.00003 1.22564 D23 2.30628 -0.00000 0.00000 -0.00005 -0.00005 2.30622 D24 0.15294 -0.00000 0.00000 -0.00006 -0.00006 0.15288 D25 -1.92402 -0.00000 0.00000 -0.00006 -0.00006 -1.92408 D26 -0.00562 -0.00000 0.00000 -0.00001 -0.00001 -0.00563 D27 -3.13539 -0.00000 0.00000 -0.00002 -0.00002 -3.13542 D28 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D29 -3.13791 0.00000 0.00000 0.00001 0.00001 -3.13790 D30 1.20809 -0.00000 0.00000 -0.00001 -0.00001 1.20808 D31 -1.29144 0.00000 0.00000 -0.00000 -0.00000 -1.29144 D32 -2.59554 -0.00000 0.00000 -0.00000 -0.00000 -2.59554 D33 -2.96605 -0.00000 0.00000 -0.00001 -0.00001 -2.96606 D34 0.81760 0.00000 0.00000 0.00000 0.00000 0.81761 D35 -0.48650 -0.00000 0.00000 -0.00000 -0.00000 -0.48650 D36 -0.86381 -0.00000 0.00000 -0.00000 -0.00000 -0.86381 D37 2.91984 0.00000 0.00000 0.00001 0.00001 2.91985 D38 1.61574 -0.00000 0.00000 0.00000 0.00000 1.61575 D39 -0.03982 0.00000 0.00000 -0.00001 -0.00001 -0.03983 D40 -2.56006 0.00000 0.00000 -0.00001 -0.00001 -2.56006 D41 2.45084 -0.00000 0.00000 -0.00001 -0.00001 2.45083 D42 -0.06939 -0.00000 0.00000 -0.00001 -0.00001 -0.06941 D43 0.07407 -0.00000 0.00000 0.00002 0.00002 0.07409 D44 2.66963 0.00000 0.00000 0.00002 0.00002 2.66965 D45 -2.39757 0.00000 0.00000 0.00001 0.00001 -2.39755 D46 0.19799 0.00000 0.00000 0.00001 0.00001 0.19801 D47 -2.86957 0.00000 0.00000 0.00000 0.00000 -2.86956 D48 0.28713 -0.00000 0.00000 -0.00000 -0.00000 0.28713 D49 -0.28055 0.00000 0.00000 0.00001 0.00001 -0.28055 D50 2.87615 0.00000 0.00000 -0.00000 -0.00000 2.87615 D51 2.30012 -0.00000 0.00000 0.00001 0.00001 2.30013 D52 -0.82636 -0.00000 0.00000 -0.00000 -0.00000 -0.82636 D53 0.06117 0.00000 0.00000 -0.00001 -0.00001 0.06116 D54 3.06602 -0.00000 0.00000 -0.00000 -0.00000 3.06601 D55 -2.48518 0.00000 0.00000 -0.00001 -0.00001 -2.48519 D56 0.51966 -0.00000 0.00000 -0.00000 -0.00000 0.51966 D57 1.22832 -0.00000 0.00000 -0.00002 -0.00002 1.22830 D58 -2.05003 -0.00000 0.00000 -0.00001 -0.00001 -2.05004 D59 -0.20680 -0.00000 0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 -0.00000 0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13388 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21011 -0.00000 0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00001 0.00001 -0.02291 D66 2.91626 0.00000 0.00000 0.00001 0.00001 2.91627 D67 -2.83403 -0.00000 0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 0.00000 -0.00001 -0.00001 0.50737 D69 0.50585 0.00000 0.00000 -0.00000 -0.00000 0.50584 D70 -2.43593 0.00000 0.00000 -0.00001 -0.00001 -2.43594 D71 -0.27011 0.00000 0.00000 0.00000 0.00000 -0.27010 D72 2.65667 -0.00000 0.00000 0.00001 0.00001 2.65668 D73 2.74735 0.00000 0.00000 0.00001 0.00001 2.74735 D74 -0.25196 0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11178 -0.00000 0.00000 -0.00004 -0.00004 -0.11181 D76 3.01655 0.00000 0.00000 -0.00002 -0.00002 3.01653 D77 1.20786 -0.00000 0.00000 -0.00003 -0.00003 1.20783 D78 -1.94700 -0.00000 0.00000 -0.00002 -0.00002 -1.94701 D79 -2.72919 -0.00000 0.00000 -0.00004 -0.00004 -2.72923 D80 0.39913 -0.00000 0.00000 -0.00002 -0.00002 0.39911 D81 0.00799 -0.00000 0.00000 -0.00002 -0.00002 0.00797 D82 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13309 0.00000 0.00000 -0.00003 -0.00003 -3.13313 D84 0.00279 0.00000 0.00000 -0.00002 -0.00002 0.00277 D85 -3.06485 -0.00000 0.00000 -0.00027 -0.00027 -3.06511 D86 0.07808 -0.00000 0.00000 -0.00026 -0.00026 0.07782 D87 0.08270 -0.00000 0.00000 -0.00028 -0.00028 0.08242 D88 -3.05756 -0.00000 0.00000 -0.00027 -0.00027 -3.05783 D89 -3.13570 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D90 0.01119 -0.00000 0.00000 -0.00003 -0.00003 0.01116 D91 0.00456 0.00000 0.00000 -0.00002 -0.00002 0.00455 D92 -3.13173 -0.00000 0.00000 -0.00004 -0.00004 -3.13177 D93 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00378 -0.00000 0.00000 0.00001 0.00001 -0.00377 D95 -0.00354 0.00000 0.00000 0.00001 0.00001 -0.00353 D96 3.13912 0.00000 0.00000 0.00002 0.00002 3.13914 D97 -0.00233 0.00000 0.00000 0.00001 0.00001 -0.00231 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D99 3.13405 0.00000 0.00000 0.00003 0.00003 3.13408 D100 -0.00501 -0.00000 0.00000 0.00002 0.00002 -0.00499 D101 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 -0.00001 -0.00001 -3.14109 D103 3.13809 0.00000 0.00000 0.00001 0.00001 3.13810 D104 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D105 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 0.00000 -0.00001 -0.00001 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000928 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-6.275397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649438 5.299947 7.298008 2 9 0 -1.111993 7.918870 3.843883 3 9 0 3.887951 9.620520 3.884599 4 8 0 3.115899 5.624295 4.903888 5 1 0 3.257229 5.387584 3.965612 6 7 0 5.254010 7.458885 0.949406 7 7 0 4.347876 6.054538 2.457151 8 7 0 4.950362 7.089397 3.081322 9 7 0 2.054768 7.542585 8.479406 10 7 0 -0.391103 9.414564 15.446018 11 6 0 4.553225 6.322031 1.180093 12 6 0 5.482136 7.915880 2.169048 13 6 0 4.939622 7.173920 4.533778 14 6 0 3.540242 6.926848 5.063329 15 6 0 2.419396 8.004959 4.927820 16 6 0 1.063703 7.508164 4.596287 17 6 0 0.116894 8.358380 4.155711 18 6 0 0.344778 9.789767 4.256540 19 6 0 1.632237 10.179277 4.202665 20 6 0 2.657999 9.343999 4.365622 21 6 0 3.076226 7.577546 6.296749 22 6 0 2.297416 6.917388 7.365231 23 6 0 1.011356 5.521746 8.873296 24 6 0 1.324801 6.764748 9.351579 25 6 0 0.953807 7.318428 10.667685 26 6 0 0.291526 6.537866 11.624831 27 6 0 -0.057559 7.072081 12.854756 28 6 0 0.257875 8.405335 13.143968 29 6 0 0.922304 9.194870 12.199289 30 6 0 1.265731 8.649911 10.971102 31 6 0 -0.101648 8.964310 14.419109 32 1 0 4.184447 5.675212 0.397279 33 1 0 6.010411 8.819402 2.436962 34 1 0 0.834970 6.457367 4.724296 35 1 0 -0.487145 10.425518 4.554479 36 1 0 3.703349 8.371815 6.689390 37 1 0 0.448496 4.732481 9.349645 38 1 0 0.048168 5.502064 11.415147 39 1 0 -0.569626 6.464540 13.592240 40 1 0 1.164230 10.226266 12.430031 41 1 0 1.779756 9.251987 10.231532 42 1 0 5.326213 8.148787 4.819776 43 1 0 5.585228 6.391920 4.942443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139576 0.000000 3 F 5.943875 5.281734 0.000000 4 O 2.826220 4.925825 4.195810 0.000000 5 H 3.701018 5.050973 4.280434 0.977941 0.000000 6 N 7.613061 7.008251 3.892832 4.855427 4.168323 7 N 5.593288 5.933711 3.868509 2.772977 1.977320 8 N 5.646120 6.166172 2.860166 2.972125 2.558288 9 N 2.566986 5.626548 5.365689 4.194062 5.144344 10 N 9.353285 11.720338 12.329604 11.738896 12.701441 11 C 6.848760 6.460679 4.317056 4.052085 3.211217 12 C 6.916568 6.803501 2.896608 4.281331 3.817084 13 C 4.688076 6.136200 2.741039 2.421629 2.518780 14 C 3.348990 4.910647 2.960772 1.379178 1.911651 15 C 3.678005 3.695002 2.419710 2.480575 2.911780 16 C 3.538164 2.338470 3.597905 2.802694 3.115473 17 C 4.645076 1.341854 3.985896 4.126623 4.327062 18 C 5.577737 2.406808 3.566659 5.044733 5.286419 19 C 5.778348 3.573369 2.345553 4.841572 5.065285 20 C 5.096119 4.063994 1.349307 3.786238 4.021480 21 C 2.868048 4.865618 3.263604 2.399338 3.203575 22 C 1.743706 5.002692 4.685244 2.898311 3.849539 23 C 1.714024 5.962367 7.068369 4.493975 5.398825 24 C 2.543262 6.132266 6.679300 4.928551 5.885533 25 C 3.989096 7.154882 7.740742 6.384832 7.345181 26 C 4.700826 8.026219 9.074592 7.347296 8.293502 27 C 6.077149 9.111790 10.125478 8.682350 9.635467 28 C 6.764254 9.413011 10.019483 9.154310 10.116579 29 C 6.302516 8.693639 8.838004 8.413307 9.367003 30 C 4.986092 7.548858 7.618179 7.027699 7.980334 31 C 8.197801 10.674697 11.283768 10.585260 11.547754 32 H 7.361192 6.705621 5.273970 4.631837 3.698035 33 H 7.418518 7.315670 2.691148 4.967155 4.657698 34 H 2.937171 2.588780 4.475636 2.434933 2.754519 35 H 6.193821 2.679304 4.498691 6.012965 6.304592 36 H 3.745042 5.611559 3.075743 3.328961 4.064926 37 H 2.444073 6.549933 8.098734 5.260715 6.107860 38 H 4.422188 8.031872 9.402912 7.198778 8.112136 39 H 6.774797 9.871155 11.138604 9.475049 10.415211 40 H 7.130337 9.177539 8.989438 9.034931 9.971955 41 H 4.923532 7.137330 6.698049 6.582493 7.508548 42 H 5.270313 6.515806 2.260343 3.356430 3.554508 43 H 4.715033 6.956377 3.797846 2.586178 2.717069 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181873 6.613636 6.142406 0.000000 10 N 15.679405 14.228786 13.668334 7.617104 0.000000 11 C 1.355269 1.320832 2.088359 7.811018 15.411903 12 C 1.322276 2.198668 1.340933 7.190745 14.595167 13 C 3.609399 2.432192 1.454953 4.901661 12.349660 14 C 4.488254 2.864500 2.437871 3.775625 11.377365 15 C 4.915385 3.691529 3.263985 3.600070 10.978086 16 C 5.555254 4.180278 4.192447 4.007743 11.111592 17 C 6.122046 5.108228 5.111462 4.807828 11.350973 18 C 6.361660 5.763205 5.466676 5.080008 11.219924 19 C 5.576869 5.237841 4.670623 5.041943 11.449527 20 C 4.686519 4.161550 3.462309 4.531246 11.492483 21 C 5.775024 4.321939 3.753618 2.410101 9.955206 22 C 7.085017 5.388705 5.041784 1.300436 8.874860 23 C 9.194599 7.251424 7.177762 2.308170 7.766697 24 C 9.301453 7.561516 7.250256 1.377886 6.863529 25 C 10.628096 8.973850 8.577751 2.459863 5.388416 26 C 11.808439 10.036630 9.746820 3.743285 4.831443 27 C 13.042229 11.338141 10.981784 4.881289 3.509005 28 C 13.212285 11.681713 11.180697 5.072603 2.595987 29 C 12.179376 10.793771 10.188012 4.224932 3.509209 30 C 10.851696 9.419286 8.846488 2.838539 4.832666 31 C 14.573342 13.090206 12.553228 6.476999 1.158039 32 H 2.151813 2.100873 3.128998 8.564075 16.167341 33 H 2.153131 3.226283 2.128807 7.334064 14.511000 34 H 5.897520 4.200324 4.476079 4.094686 11.189441 35 H 7.399887 6.847019 6.547242 5.493421 10.938778 36 H 6.015431 4.867961 4.027133 2.570913 9.722673 37 H 10.054365 8.028666 8.069308 3.351732 7.732566 38 H 11.851653 9.951804 9.798152 4.099847 5.634583 39 H 13.955096 12.179497 11.888655 5.847281 3.488696 40 H 12.497578 11.269306 10.562817 4.858255 3.489139 41 H 10.071918 8.789763 8.115112 2.463257 5.650657 42 H 3.932040 3.305302 2.070215 4.945981 12.132886 43 H 4.146379 2.796702 2.086456 5.128185 12.457046 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537079 0.000000 14 C 4.058505 3.622982 1.516487 0.000000 15 C 4.629356 4.123001 2.682804 1.561084 0.000000 16 C 5.025342 5.057695 3.890807 2.586369 1.481426 17 C 5.716822 5.738332 4.980420 3.819995 2.454092 18 C 6.261051 5.853335 5.294536 4.365570 2.817835 19 C 5.704950 4.907167 4.481138 3.867754 2.423453 20 C 4.782444 3.852300 3.153303 2.666039 1.471741 21 C 5.471564 4.789654 2.596772 1.469709 1.577364 22 C 6.610526 6.175738 3.881261 2.616000 2.671828 23 C 8.507095 8.406349 6.082136 4.783872 4.869878 24 C 8.797267 8.378382 6.037016 4.829446 4.722913 25 C 10.196226 9.648292 7.316585 6.184803 5.963667 26 C 11.282784 10.874428 8.502494 7.332038 7.178451 27 C 12.574564 12.065843 9.706743 8.583216 8.357146 28 C 12.881169 12.164758 9.877779 8.846275 8.505150 29 C 11.952384 11.092052 8.887247 7.932178 7.518739 30 C 10.587280 9.787391 7.557458 6.560803 6.186127 31 C 14.280092 13.503401 11.240093 10.244279 9.867147 32 H 1.080356 3.137476 4.463971 4.873767 5.391560 33 H 3.152772 1.080372 2.872427 4.072014 4.445569 34 H 5.138590 5.500246 4.171081 2.766560 2.224156 35 H 7.323279 6.900788 6.326383 5.359054 3.800850 36 H 5.939383 4.879084 2.758621 2.181424 2.210487 37 H 9.279927 9.329123 7.023063 5.722468 5.843466 38 H 11.212681 10.992946 8.606664 7.387163 7.346606 39 H 13.428526 13.008441 10.625948 9.478769 9.294048 40 H 12.381012 11.369696 9.269370 8.414268 7.924192 41 H 9.909860 8.971981 6.838678 5.934299 5.485762 42 H 4.145098 2.665504 1.087020 2.177647 2.912378 43 H 3.901947 3.166196 1.093315 2.117245 3.553112 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416194 1.452917 0.000000 19 C 2.759169 2.369416 1.346170 0.000000 20 C 2.442391 2.733628 2.358305 1.332829 0.000000 21 C 2.635648 3.735156 4.064134 3.638585 2.650381 22 C 3.088384 4.139099 4.661256 4.591754 3.875062 23 C 4.716080 5.576931 6.322560 6.625171 6.135159 24 C 4.820129 5.567382 6.005881 6.185859 5.769724 25 C 6.075356 6.647385 6.897913 7.102198 6.835437 26 C 7.137098 7.689767 8.054154 8.375317 8.134537 27 C 8.345640 8.795361 9.026461 9.347125 9.197894 28 C 8.632330 8.989485 8.995031 9.218603 9.148827 29 C 7.789134 8.126964 7.985906 8.088205 8.025036 30 C 6.479404 6.917685 6.872610 6.948743 6.786201 31 C 9.998312 10.283591 10.205806 10.433515 10.432277 32 H 5.543503 6.153876 6.823967 6.425055 5.615851 33 H 5.554453 6.156312 6.029252 4.912776 3.903024 34 H 1.082996 2.110159 3.400585 3.841920 3.432889 35 H 3.304214 2.190191 1.088596 2.162450 3.331258 36 H 3.477745 4.391169 4.382847 3.706781 2.727232 37 H 5.538710 6.343031 7.178204 7.586846 7.140621 38 H 7.180014 7.801453 8.349732 8.741024 8.442006 39 H 9.202395 9.649145 9.952314 10.334969 10.190158 40 H 8.292511 8.546946 8.226055 8.240801 8.248905 41 H 5.942191 6.362330 6.168379 6.101546 5.932004 42 H 4.316172 5.255655 5.274917 4.260184 2.958741 43 H 4.670119 5.864178 6.283163 5.524262 4.197160 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889550 2.424052 0.000000 24 C 3.613878 2.216948 1.368231 0.000000 25 C 4.865890 3.587802 2.539923 1.475240 0.000000 26 C 6.101143 4.723540 3.020198 2.507351 1.401436 27 C 7.285846 5.975343 4.404332 3.778574 2.422153 28 C 7.450688 6.306149 5.207826 4.267561 2.792430 29 C 6.488074 5.517787 4.956006 3.765229 2.422362 30 C 5.126152 4.131382 3.775038 2.485998 1.400788 31 C 8.831463 7.726746 6.621636 5.705497 4.230378 32 H 6.296886 7.325041 9.051791 9.462777 10.891208 33 H 5.004958 6.456920 8.791558 8.601655 9.775836 34 H 2.958148 3.053671 4.256842 4.663279 6.006615 35 H 4.883039 5.287823 6.704079 6.300520 7.007256 36 H 1.085502 2.132783 4.487668 3.915023 4.949387 37 H 4.931483 3.482847 1.080119 2.213147 2.946131 38 H 6.298790 4.843974 2.718294 2.735411 2.162882 39 H 8.231355 6.870273 5.065253 4.654265 3.406317 40 H 6.949000 6.155078 5.899681 4.635165 3.406709 41 H 4.468457 3.732828 4.043506 2.677249 2.147341 42 H 2.751401 4.143585 6.476910 6.201944 7.348842 43 H 3.087870 4.117733 6.093366 6.142534 7.422053 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790619 2.428168 1.399018 0.000000 30 C 2.416024 2.790841 2.407683 1.386855 0.000000 31 C 3.721586 2.455540 1.437948 2.455451 3.722543 32 H 11.914568 13.233842 13.614316 12.740369 11.365450 33 H 11.060199 12.182110 12.161542 11.015119 9.765872 34 H 6.922369 8.202369 8.661322 7.960972 6.634410 35 H 8.106173 8.962403 8.855254 7.870461 6.884650 36 H 6.273953 7.337947 7.316692 6.226605 4.934812 37 H 2.908698 4.244481 5.284229 5.315814 4.317783 38 H 1.084471 2.132746 3.385525 3.875024 3.404200 39 H 2.148873 1.084067 2.156940 3.408940 3.874886 40 H 3.874823 3.409111 2.155684 1.084226 2.150272 41 H 3.394490 3.874148 3.393409 2.147220 1.083366 42 H 8.616956 9.731660 9.749156 8.657131 7.387656 43 H 8.526365 9.742092 9.984966 9.069797 7.752503 31 32 33 34 35 31 C 0.000000 32 H 15.026659 0.000000 33 H 13.451770 4.168978 0.000000 34 H 10.057406 5.527552 6.131582 0.000000 35 H 9.979713 7.853119 7.020094 4.186054 0.000000 36 H 8.635833 6.862491 4.858602 3.969170 5.131840 37 H 6.626500 9.746328 9.768470 4.951611 7.501980 38 H 4.586216 11.769970 11.276563 6.804348 8.461425 39 H 2.674241 14.047463 13.163681 8.978495 9.867992 40 H 2.674212 13.214421 11.194918 8.584368 8.049290 41 H 4.599809 10.737243 8.879240 6.247574 6.224544 42 H 11.057756 5.194293 2.568200 4.800134 6.248921 43 H 11.347465 4.809820 3.514382 4.755715 7.300283 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627865 2.240272 0.000000 39 H 8.339385 4.694274 2.459220 0.000000 40 H 6.545309 6.338984 4.959200 4.302042 0.000000 41 H 4.125734 4.793319 4.296658 4.958207 2.482235 42 H 2.485737 7.482178 8.852222 10.702978 8.919306 43 H 3.242419 6.968729 8.564273 10.616331 9.503232 41 42 43 41 H 0.000000 42 H 6.563651 0.000000 43 H 7.115902 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278181 0.0637800 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421726759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000189 -0.000138 0.000092 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3432 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2482 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000536 -0.000000791 2 9 0.000000947 0.000001847 -0.000000095 3 9 0.000001129 0.000001132 0.000000920 4 8 -0.000000279 -0.000000921 0.000000256 5 1 0.000000070 0.000001619 -0.000000991 6 7 0.000000766 0.000002838 0.000000548 7 7 0.000000259 0.000001591 -0.000001011 8 7 0.000000006 0.000002494 -0.000000407 9 7 -0.000000761 -0.000000074 -0.000000499 10 7 -0.000000737 -0.000003635 0.000000892 11 6 0.000000509 0.000002587 -0.000000521 12 6 0.000000290 0.000001935 -0.000000296 13 6 0.000001237 0.000000446 0.000000056 14 6 -0.000000393 0.000002360 -0.000000235 15 6 0.000000137 -0.000000204 0.000000448 16 6 0.000001024 0.000001207 0.000000029 17 6 -0.000001438 0.000000701 -0.000000071 18 6 0.000000690 0.000002120 0.000000934 19 6 0.000000826 -0.000000707 0.000001426 20 6 -0.000000848 0.000002708 0.000000348 21 6 0.000000186 -0.000000241 -0.000000061 22 6 -0.000000147 0.000000894 -0.000000328 23 6 -0.000000912 -0.000000914 -0.000000976 24 6 0.000000257 -0.000001771 0.000000130 25 6 -0.000000395 -0.000002017 -0.000000740 26 6 -0.000000450 -0.000002432 -0.000000227 27 6 -0.000000917 -0.000003064 -0.000000832 28 6 -0.000000497 -0.000002271 0.000000954 29 6 -0.000000181 -0.000002159 0.000000045 30 6 -0.000000300 -0.000000546 0.000001075 31 6 -0.000000036 -0.000003601 -0.000000821 32 1 0.000000463 0.000002648 -0.000000345 33 1 0.000000306 0.000001568 0.000000988 34 1 0.000000193 0.000001012 -0.000000318 35 1 0.000000045 0.000000961 0.000000986 36 1 0.000000361 -0.000000248 0.000000460 37 1 -0.000000235 -0.000001317 -0.000001603 38 1 -0.000000266 -0.000001448 -0.000000758 39 1 -0.000000421 -0.000002875 -0.000000676 40 1 -0.000000343 -0.000002399 0.000001052 41 1 -0.000000078 -0.000001400 0.000000765 42 1 0.000000131 0.000000814 0.000000383 43 1 -0.000000152 0.000001298 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001365 RMS 0.000000339 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 91 92 93 94 95 96 97 98 99 100 101 102 DE= 1.61D-10 DEPred=-6.28D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 5.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00127 0.00278 0.00306 0.00619 Eigenvalues --- 0.00907 0.01127 0.01527 0.01649 0.01715 Eigenvalues --- 0.01795 0.01854 0.01888 0.01976 0.02028 Eigenvalues --- 0.02074 0.02098 0.02142 0.02150 0.02179 Eigenvalues --- 0.02195 0.02206 0.02235 0.02250 0.02360 Eigenvalues --- 0.02426 0.02533 0.02565 0.02640 0.02917 Eigenvalues --- 0.03060 0.03648 0.04252 0.05037 0.05451 Eigenvalues --- 0.05713 0.05858 0.06424 0.06726 0.07393 Eigenvalues --- 0.07723 0.07772 0.08990 0.10393 0.11790 Eigenvalues --- 0.12711 0.13294 0.14112 0.15187 0.15374 Eigenvalues --- 0.15657 0.15966 0.15971 0.15999 0.16024 Eigenvalues --- 0.16218 0.17377 0.17828 0.19504 0.20907 Eigenvalues --- 0.21871 0.22012 0.22666 0.22971 0.23366 Eigenvalues --- 0.23492 0.23968 0.24160 0.24773 0.25237 Eigenvalues --- 0.25649 0.26087 0.27566 0.27601 0.27974 Eigenvalues --- 0.29496 0.30549 0.30882 0.31610 0.32186 Eigenvalues --- 0.33111 0.33885 0.34386 0.34732 0.35024 Eigenvalues --- 0.35070 0.35247 0.35402 0.35436 0.35462 Eigenvalues --- 0.35529 0.35681 0.35789 0.35944 0.36090 Eigenvalues --- 0.36168 0.37723 0.39396 0.40203 0.40943 Eigenvalues --- 0.42441 0.43115 0.44995 0.45899 0.46334 Eigenvalues --- 0.47271 0.47502 0.48500 0.49297 0.50330 Eigenvalues --- 0.51731 0.52025 0.52239 0.53605 0.54110 Eigenvalues --- 0.55430 0.56930 0.59224 0.60697 0.63040 Eigenvalues --- 0.68345 0.97465 1.29701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.02476232D-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: 0.28341 0.71659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011766 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00001 0.00000 -0.00000 2.95002 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 0.00000 -0.00000 2.98079 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74561 0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88823 -0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 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0.01118 D91 0.00455 0.00000 0.00001 0.00000 0.00001 0.00456 D92 -3.13177 0.00000 0.00003 0.00000 0.00003 -3.13174 D93 3.13675 0.00000 -0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 0.00000 -0.00001 -0.00000 -0.00001 -0.00378 D95 -0.00353 0.00000 -0.00001 -0.00000 -0.00001 -0.00354 D96 3.13914 -0.00000 -0.00001 -0.00000 -0.00001 3.13912 D97 -0.00231 -0.00000 -0.00001 -0.00000 -0.00001 -0.00232 D98 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13408 -0.00000 -0.00002 -0.00000 -0.00002 3.13405 D100 -0.00499 0.00000 -0.00001 -0.00000 -0.00001 -0.00501 D101 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00001 -0.00000 0.00001 -3.14109 D103 3.13810 -0.00000 -0.00001 -0.00000 -0.00001 3.13809 D104 -0.00201 -0.00000 -0.00001 -0.00000 -0.00001 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000667 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-1.112825D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649378 5.299953 7.297994 2 9 0 -1.111977 7.918969 3.843878 3 9 0 3.888015 9.620497 3.884632 4 8 0 3.115855 5.624278 4.903882 5 1 0 3.257161 5.387579 3.965600 6 7 0 5.254042 7.458880 0.949412 7 7 0 4.347840 6.054542 2.457126 8 7 0 4.950355 7.089371 3.081319 9 7 0 2.054752 7.542579 8.479402 10 7 0 -0.391103 9.414551 15.446019 11 6 0 4.553214 6.322048 1.180074 12 6 0 5.482170 7.915848 2.169064 13 6 0 4.939617 7.173865 4.533777 14 6 0 3.540229 6.926822 5.063328 15 6 0 2.419411 8.004963 4.927826 16 6 0 1.063707 7.508206 4.596291 17 6 0 0.116920 8.358446 4.155712 18 6 0 0.344841 9.789827 4.256545 19 6 0 1.632311 10.179303 4.202677 20 6 0 2.658051 9.344001 4.365639 21 6 0 3.076229 7.577521 6.296753 22 6 0 2.297392 6.917382 7.365226 23 6 0 1.011297 5.521758 8.873282 24 6 0 1.324774 6.764748 9.351573 25 6 0 0.953793 7.318428 10.667682 26 6 0 0.291709 6.537800 11.624911 27 6 0 -0.057376 7.072014 12.854835 28 6 0 0.257868 8.405332 13.143966 29 6 0 0.922109 9.194931 12.199207 30 6 0 1.265533 8.649974 10.971019 31 6 0 -0.101650 8.964303 14.419107 32 1 0 4.184422 5.675251 0.397250 33 1 0 6.010476 8.819344 2.437001 34 1 0 0.834945 6.457416 4.724305 35 1 0 -0.487069 10.425596 4.554480 36 1 0 3.703377 8.371767 6.689402 37 1 0 0.448403 4.732510 9.349619 38 1 0 0.048521 5.501945 11.415297 39 1 0 -0.569287 6.464423 13.592386 40 1 0 1.163892 10.226373 12.429889 41 1 0 1.779416 9.252097 10.231389 42 1 0 5.326234 8.148716 4.819793 43 1 0 5.585200 6.391842 4.942430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139576 0.000000 3 F 5.943874 5.281740 0.000000 4 O 2.826219 4.925828 4.195816 0.000000 5 H 3.701013 5.050952 4.280436 0.977940 0.000000 6 N 7.613085 7.008267 3.892831 4.855455 4.168358 7 N 5.593309 5.933697 3.868494 2.773000 1.977350 8 N 5.646132 6.166165 2.860153 2.972141 2.558311 9 N 2.566987 5.626538 5.365679 4.194063 5.144339 10 N 9.353277 11.720329 12.329596 11.738892 12.701432 11 C 6.848786 6.460680 4.317047 4.052113 3.211251 12 C 6.916583 6.803512 2.896607 4.281351 3.817113 13 C 4.688082 6.136198 2.741033 2.421633 2.518790 14 C 3.348992 4.910645 2.960771 1.379180 1.911649 15 C 3.678005 3.695002 2.419711 2.480579 2.911770 16 C 3.538162 2.338472 3.597909 2.802698 3.115458 17 C 4.645077 1.341852 3.985902 4.126626 4.327044 18 C 5.577741 2.406808 3.566662 5.044737 5.286402 19 C 5.778350 3.573369 2.345553 4.841575 5.065271 20 C 5.096121 4.063995 1.349308 3.786242 4.021472 21 C 2.868048 4.865620 3.263598 2.399337 3.203569 22 C 1.743708 5.002686 4.685237 2.898312 3.849534 23 C 1.714024 5.962367 7.068366 4.493975 5.398819 24 C 2.543261 6.132266 6.679293 4.928549 5.885526 25 C 3.989094 7.154883 7.740733 6.384829 7.345174 26 C 4.700824 8.026359 9.074600 7.347282 8.293489 27 C 6.077146 9.111908 10.125484 8.682338 9.635455 28 C 6.764249 9.413005 10.019474 9.154307 10.116570 29 C 6.302512 8.693509 8.837978 8.413314 9.367000 30 C 4.986089 7.548713 7.618150 7.027708 7.980332 31 C 8.197793 10.674688 11.283758 10.585255 11.547744 32 H 7.361220 6.705621 5.273961 4.631864 3.698066 33 H 7.418526 7.315690 2.691156 4.967170 4.657721 34 H 2.937158 2.588782 4.475642 2.434937 2.754509 35 H 6.193827 2.679299 4.498694 6.012970 6.304575 36 H 3.745041 5.611566 3.075736 3.328958 4.064921 37 H 2.444074 6.549923 8.098730 5.260716 6.107856 38 H 4.422186 8.032132 9.402931 7.198752 8.112117 39 H 6.774794 9.871354 11.138619 9.475031 10.415196 40 H 7.130334 9.177324 8.989402 9.034945 9.971955 41 H 4.923531 7.137064 6.698002 6.582512 7.508551 42 H 5.270313 6.515808 2.260340 3.356432 3.554517 43 H 4.715039 6.956372 3.797840 2.586176 2.717077 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181883 6.613646 6.142411 0.000000 10 N 15.679411 14.228794 13.668337 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411912 12 C 1.322275 2.198668 1.340933 7.190750 14.595170 13 C 3.609400 2.432194 1.454953 4.901668 12.349667 14 C 4.488267 2.864506 2.437875 3.775627 11.377365 15 C 4.915396 3.691523 3.263981 3.600065 10.978083 16 C 5.555274 4.180275 4.192445 4.007731 11.111581 17 C 6.122058 5.108213 5.111454 4.807820 11.350969 18 C 6.361658 5.763181 5.466660 5.080005 11.219928 19 C 5.576860 5.237814 4.670603 5.041939 11.449532 20 C 4.686518 4.161532 3.462295 4.531240 11.492482 21 C 5.775032 4.321943 3.753618 2.410103 9.955207 22 C 7.085031 5.388717 5.041790 1.300437 8.874857 23 C 9.194620 7.251444 7.177773 2.308172 7.766688 24 C 9.301466 7.561529 7.250262 1.377886 6.863524 25 C 10.628106 8.973861 8.577754 2.459862 5.388412 26 C 11.808447 10.036634 9.746803 3.743278 4.831438 27 C 13.042236 11.338145 10.981771 4.881284 3.509001 28 C 13.212292 11.681722 11.180699 5.072601 2.595985 29 C 12.179384 10.793786 10.188033 4.224937 3.509209 30 C 10.851706 9.419303 8.846511 2.838546 4.832664 31 C 14.573346 13.090213 12.553229 6.476995 1.158039 32 H 2.151814 2.100870 3.128997 8.564088 16.167352 33 H 2.153131 3.226281 2.128804 7.334064 14.510997 34 H 5.897556 4.200338 4.476089 4.094663 11.189415 35 H 7.399883 6.846995 6.547227 5.493420 10.938787 36 H 6.015431 4.867959 4.027127 2.570917 9.722680 37 H 10.054389 8.028689 8.069321 3.351734 7.732553 38 H 11.851658 9.951801 9.798116 4.099833 5.634579 39 H 13.955103 12.179497 11.888630 5.847273 3.488691 40 H 12.497587 11.269326 10.562852 4.858264 3.489141 41 H 10.071928 8.789785 8.115154 2.463274 5.650656 42 H 3.932039 3.305301 2.070215 4.945981 12.132887 43 H 4.146375 2.796707 2.086458 5.128199 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537079 0.000000 14 C 4.058515 3.622992 1.516489 0.000000 15 C 4.629359 4.123009 2.682803 1.561084 0.000000 16 C 5.025352 5.057709 3.890806 2.586367 1.481425 17 C 5.716820 5.738342 4.980418 3.819995 2.454094 18 C 6.261035 5.853334 5.294533 4.365570 2.817836 19 C 5.704929 4.907160 4.481133 3.867752 2.423452 20 C 4.782433 3.852299 3.153300 2.666039 1.471742 21 C 5.471571 4.789659 2.596774 1.469708 1.577364 22 C 6.610541 6.175746 3.881267 2.616002 2.671823 23 C 8.507119 8.406361 6.082142 4.783874 4.869878 24 C 8.797283 8.378389 6.037021 4.829447 4.722912 25 C 10.196239 9.648296 7.316589 6.184803 5.963666 26 C 11.282800 10.874417 8.502458 7.332025 7.178484 27 C 12.574579 12.065833 9.706715 8.583206 8.357173 28 C 12.881178 12.164760 9.877784 8.846275 8.505146 29 C 11.952391 11.092068 8.887288 7.932190 7.518704 30 C 10.587289 9.787409 7.557504 6.560816 6.186086 31 C 14.280100 13.503402 11.240097 10.244277 9.867142 32 H 1.080355 3.137475 4.463970 4.873777 5.391563 33 H 3.152771 1.080371 2.872422 4.072021 4.445579 34 H 5.138620 5.500271 4.171083 2.766558 2.224154 35 H 7.323262 6.900786 6.326381 5.359056 3.800852 36 H 5.939382 4.879080 2.758618 2.181422 2.210489 37 H 9.279955 9.329138 7.023072 5.722472 5.843464 38 H 11.212698 10.992920 8.606593 7.387138 7.346666 39 H 13.428543 13.008422 10.625898 9.478753 9.294093 40 H 12.381017 11.369722 9.269438 8.414288 7.924136 41 H 9.909865 8.972013 6.838764 5.934325 5.485682 42 H 4.145097 2.665504 1.087020 2.177647 2.912379 43 H 3.901947 3.166192 1.093314 2.117245 3.553110 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452917 0.000000 19 C 2.759167 2.369417 1.346170 0.000000 20 C 2.442391 2.733630 2.358305 1.332827 0.000000 21 C 2.635645 3.735159 4.064139 3.638588 2.650382 22 C 3.088374 4.139095 4.661255 4.591751 3.875058 23 C 4.716076 5.576932 6.322566 6.625174 6.135159 24 C 4.820124 5.567384 6.005888 6.185863 5.769724 25 C 6.075351 6.647387 6.897921 7.102203 6.835436 26 C 7.137169 7.689879 8.054274 8.375400 8.134578 27 C 8.345697 8.795456 9.026566 9.347199 9.197930 28 C 8.632320 8.989481 8.995034 9.218607 9.148825 29 C 7.789058 8.126860 7.985801 8.088131 8.024992 30 C 6.479316 6.917566 6.872489 6.948657 6.786150 31 C 9.998300 10.283586 10.205808 10.433518 10.432274 32 H 5.543513 6.153872 6.823949 6.425032 5.615839 33 H 5.554471 6.156330 6.029262 4.912782 3.903033 34 H 1.082996 2.110159 3.400583 3.841918 3.432889 35 H 3.304212 2.190190 1.088596 2.162452 3.331259 36 H 3.477745 4.391177 4.382859 3.706792 2.727237 37 H 5.538702 6.343025 7.178202 7.586844 7.140619 38 H 7.180149 7.801657 8.349939 8.741165 8.442080 39 H 9.202493 9.649302 9.952480 10.335086 10.190217 40 H 8.292390 8.546772 8.225872 8.240670 8.248831 41 H 5.942030 6.362103 6.168138 6.101370 5.931902 42 H 4.316173 5.255658 5.274919 4.260185 2.958743 43 H 4.670116 5.864174 6.283160 5.524258 4.197158 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020201 2.507348 1.401436 27 C 7.285840 5.975337 4.404331 3.778571 2.422153 28 C 7.450688 6.306147 5.207820 4.267557 2.792428 29 C 6.488082 5.517790 4.956000 3.765229 2.422362 30 C 5.126162 4.131386 3.775033 2.485999 1.400789 31 C 8.831462 7.726742 6.621628 5.705492 4.230374 32 H 6.296893 7.325057 9.051818 9.462795 10.891224 33 H 5.004959 6.456923 8.791563 8.601655 9.775832 34 H 2.958139 3.053651 4.256826 4.663260 6.006596 35 H 4.883047 5.287825 6.704087 6.300531 7.007269 36 H 1.085502 2.132784 4.487669 3.915024 4.949388 37 H 4.931485 3.482849 1.080120 2.213147 2.946129 38 H 6.298772 4.843961 2.718303 2.735407 2.162882 39 H 8.231345 6.870265 5.065255 4.654262 3.406316 40 H 6.949015 6.155084 5.899673 4.635166 3.406709 41 H 4.468477 3.732839 4.043500 2.677252 2.147343 42 H 2.751399 4.143585 6.476910 6.201941 7.348838 43 H 3.087873 4.117743 6.093376 6.142542 7.422062 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914595 13.233867 13.614328 12.740370 11.365452 33 H 11.060173 12.182088 12.161537 11.015135 9.765891 34 H 6.922422 8.202408 8.661298 7.960888 6.634317 35 H 8.106322 8.962536 8.855262 7.870335 6.884507 36 H 6.273927 7.337928 7.316696 6.226636 4.934848 37 H 2.908707 4.244483 5.284220 5.315802 4.317772 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147219 1.083366 42 H 8.616909 9.731621 9.749155 8.657172 7.387701 43 H 8.526306 9.742046 9.984978 9.069870 7.752584 31 32 33 34 35 31 C 0.000000 32 H 15.026669 0.000000 33 H 13.451764 4.168978 0.000000 34 H 10.057380 5.527584 6.131606 0.000000 35 H 9.979720 7.853099 7.020104 4.186050 0.000000 36 H 8.635836 6.862491 4.858595 3.969162 5.131856 37 H 6.626488 9.746359 9.768477 4.951590 7.501980 38 H 4.586214 11.770008 11.276517 6.804466 8.461679 39 H 2.674239 14.047496 13.163645 8.978573 9.868201 40 H 2.674211 13.214413 11.194950 8.584245 8.049064 41 H 4.599807 10.737233 8.879280 6.247419 6.224255 42 H 11.057754 5.194291 2.568195 4.800135 6.248925 43 H 11.347477 4.809818 3.514370 4.755713 7.300283 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627815 2.240304 0.000000 39 H 8.339353 4.694282 2.459221 0.000000 40 H 6.545360 6.338968 4.959201 4.302044 0.000000 41 H 4.125806 4.793305 4.296659 4.958209 2.482234 42 H 2.485730 7.482180 8.852137 10.702915 8.919378 43 H 3.242417 6.968743 8.564154 10.616248 9.503349 41 42 43 41 H 0.000000 42 H 6.563743 0.000000 43 H 7.116047 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637800 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4419847526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000141 0.000107 -0.000071 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1755 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1779 1272. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 -0.000000056 -0.000000995 2 9 0.000000203 0.000001336 -0.000000131 3 9 0.000000301 0.000001020 0.000001018 4 8 0.000000139 0.000001129 -0.000000791 5 1 0.000000191 0.000001021 -0.000001303 6 7 0.000000313 0.000002314 0.000000555 7 7 0.000000148 0.000001909 -0.000000367 8 7 0.000000136 0.000001558 0.000000028 9 7 -0.000000149 -0.000000947 -0.000000266 10 7 -0.000000524 -0.000003765 0.000000265 11 6 0.000000315 0.000002343 -0.000000415 12 6 0.000000664 0.000002106 0.000000696 13 6 -0.000000094 0.000000920 0.000000026 14 6 0.000000029 0.000000917 -0.000000413 15 6 0.000000315 0.000000603 0.000000443 16 6 -0.000000149 0.000000934 -0.000000161 17 6 0.000000450 0.000001301 0.000000242 18 6 0.000000463 0.000001225 0.000000745 19 6 -0.000000104 0.000000737 0.000001207 20 6 0.000000637 0.000001693 0.000000488 21 6 0.000000063 0.000000413 0.000000366 22 6 -0.000000121 -0.000000204 -0.000000166 23 6 -0.000000177 -0.000000651 -0.000000963 24 6 -0.000000259 -0.000000994 -0.000000451 25 6 -0.000000256 -0.000001549 -0.000000120 26 6 -0.000000323 -0.000001731 -0.000000667 27 6 -0.000000313 -0.000002218 -0.000000542 28 6 -0.000000427 -0.000002759 0.000000050 29 6 -0.000000525 -0.000002522 0.000000731 30 6 -0.000000312 -0.000002054 0.000000293 31 6 -0.000000667 -0.000002980 0.000001038 32 1 0.000000467 0.000002775 -0.000000837 33 1 0.000000345 0.000001994 0.000000686 34 1 0.000000128 0.000000890 -0.000000649 35 1 0.000000324 0.000001200 0.000001088 36 1 0.000000028 0.000000155 0.000000469 37 1 -0.000000297 -0.000001103 -0.000001359 38 1 -0.000000404 -0.000002021 -0.000001125 39 1 -0.000000559 -0.000002818 -0.000000622 40 1 -0.000000375 -0.000002354 0.000001107 41 1 -0.000000178 -0.000001416 0.000000587 42 1 0.000000144 0.000001031 0.000000458 43 1 0.000000304 0.000000616 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003765 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000640 RMS 0.000000135 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 69 83 84 86 87 88 94 102 103 DE= -9.50D-11 DEPred=-1.11D-10 R= 8.54D-01 Trust test= 8.54D-01 RLast= 4.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00016 0.00156 0.00221 0.00265 0.00711 Eigenvalues --- 0.00942 0.01247 0.01449 0.01603 0.01720 Eigenvalues --- 0.01787 0.01841 0.01875 0.01984 0.02029 Eigenvalues --- 0.02095 0.02101 0.02134 0.02149 0.02178 Eigenvalues --- 0.02193 0.02205 0.02228 0.02259 0.02348 Eigenvalues --- 0.02498 0.02525 0.02575 0.02661 0.02789 Eigenvalues --- 0.03180 0.03620 0.03896 0.05081 0.05588 Eigenvalues --- 0.05774 0.05841 0.06713 0.06780 0.07333 Eigenvalues --- 0.07571 0.07920 0.09018 0.10124 0.11489 Eigenvalues --- 0.12178 0.13206 0.13946 0.15159 0.15342 Eigenvalues --- 0.15722 0.15922 0.15988 0.15994 0.16028 Eigenvalues --- 0.16221 0.17150 0.17809 0.19084 0.20891 Eigenvalues --- 0.21907 0.21979 0.22711 0.22936 0.23352 Eigenvalues --- 0.23549 0.24070 0.24105 0.24488 0.24769 Eigenvalues --- 0.25392 0.25712 0.27382 0.27801 0.28249 Eigenvalues --- 0.29788 0.30426 0.31346 0.31520 0.32564 Eigenvalues --- 0.33165 0.33718 0.34222 0.34691 0.35009 Eigenvalues --- 0.35128 0.35241 0.35371 0.35427 0.35454 Eigenvalues --- 0.35523 0.35572 0.35713 0.35953 0.36092 Eigenvalues --- 0.36857 0.37643 0.39288 0.39648 0.42201 Eigenvalues --- 0.42576 0.43531 0.45772 0.45897 0.46220 Eigenvalues --- 0.46847 0.47403 0.48509 0.49438 0.50056 Eigenvalues --- 0.50481 0.52032 0.52190 0.52714 0.53829 Eigenvalues --- 0.54998 0.56959 0.57061 0.59583 0.61246 Eigenvalues --- 0.63339 0.68038 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.36548393D-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: 0.57691 0.42309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95002 -0.00000 0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 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0.00456 -0.00000 -0.00001 -0.00000 -0.00001 0.00455 D92 -3.13174 0.00000 -0.00001 0.00000 -0.00001 -3.13175 D93 3.13675 0.00000 0.00000 0.00001 0.00001 3.13675 D94 -0.00378 0.00000 0.00000 0.00000 0.00001 -0.00377 D95 -0.00354 0.00000 0.00000 0.00000 0.00001 -0.00353 D96 3.13912 0.00000 0.00001 -0.00000 0.00000 3.13913 D97 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13405 -0.00000 0.00001 -0.00000 0.00001 3.13406 D100 -0.00501 -0.00000 0.00000 0.00000 0.00001 -0.00500 D101 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14108 D103 3.13809 -0.00000 0.00000 -0.00000 0.00000 3.13809 D104 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D105 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.639802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649449 5.299927 7.298013 2 9 0 -1.112001 7.918960 3.843953 3 9 0 3.887982 9.620491 3.884574 4 8 0 3.115870 5.624280 4.903875 5 1 0 3.257172 5.387584 3.965591 6 7 0 5.254054 7.458869 0.949400 7 7 0 4.347834 6.054550 2.457121 8 7 0 4.950355 7.089379 3.081308 9 7 0 2.054745 7.542581 8.479393 10 7 0 -0.391125 9.414569 15.445998 11 6 0 4.553215 6.322044 1.180068 12 6 0 5.482180 7.915844 2.169049 13 6 0 4.939617 7.173885 4.533766 14 6 0 3.540234 6.926828 5.063321 15 6 0 2.419411 8.004961 4.927829 16 6 0 1.063701 7.508199 4.596313 17 6 0 0.116901 8.358438 4.155764 18 6 0 0.344820 9.789821 4.256602 19 6 0 1.632288 10.179294 4.202704 20 6 0 2.658037 9.343998 4.365632 21 6 0 3.076239 7.577524 6.296751 22 6 0 2.297411 6.917377 7.365226 23 6 0 1.011353 5.521732 8.873295 24 6 0 1.324787 6.764739 9.351571 25 6 0 0.953790 7.318427 10.667672 26 6 0 0.291638 6.537825 11.624875 27 6 0 -0.057452 7.072044 12.854796 28 6 0 0.257852 8.405342 13.143949 29 6 0 0.922155 9.194917 12.199215 30 6 0 1.265586 8.649954 10.971031 31 6 0 -0.101669 8.964318 14.419089 32 1 0 4.184422 5.675245 0.397246 33 1 0 6.010490 8.819340 2.436980 34 1 0 0.834948 6.457405 4.724322 35 1 0 -0.487081 10.425588 4.554569 36 1 0 3.703385 8.371772 6.689398 37 1 0 0.448493 4.732466 9.349641 38 1 0 0.048394 5.501986 11.415243 39 1 0 -0.569415 6.464471 13.592326 40 1 0 1.163983 10.226345 12.429913 41 1 0 1.779518 9.252059 10.231420 42 1 0 5.326218 8.148746 4.819771 43 1 0 5.585214 6.391877 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139598 0.000000 3 F 5.943893 5.281732 0.000000 4 O 2.826215 4.925838 4.195811 0.000000 5 H 3.701013 5.050974 4.280419 0.977941 0.000000 6 N 7.613087 7.008336 3.892815 4.855452 4.168352 7 N 5.593297 5.933727 3.868465 2.772990 1.977339 8 N 5.646124 6.166197 2.860140 2.972137 2.558306 9 N 2.566986 5.626477 5.365708 4.194066 5.144341 10 N 9.353282 11.720238 12.329626 11.738895 12.701434 11 C 6.848783 6.460735 4.317018 4.052107 3.211243 12 C 6.916583 6.803568 2.896604 4.281351 3.817109 13 C 4.688068 6.136209 2.741034 2.421633 2.518792 14 C 3.348988 4.910649 2.960776 1.379180 1.911650 15 C 3.678019 3.695004 2.419714 2.480578 2.911770 16 C 3.538184 2.338472 3.597904 2.802703 3.115467 17 C 4.645097 1.341853 3.985896 4.126633 4.327059 18 C 5.577758 2.406809 3.566662 5.044741 5.286414 19 C 5.778360 3.573365 2.345554 4.841570 5.065269 20 C 5.096138 4.063997 1.349307 3.786241 4.021469 21 C 2.868048 4.865610 3.263624 2.399340 3.203573 22 C 1.743707 5.002662 4.685262 2.898314 3.849536 23 C 1.714024 5.962350 7.068391 4.493974 5.398820 24 C 2.543262 6.132212 6.679322 4.928552 5.885529 25 C 3.989096 7.154808 7.740762 6.384832 7.345176 26 C 4.700827 8.026238 9.074623 7.347292 8.293497 27 C 6.077149 9.111786 10.125508 8.682346 9.635461 28 C 6.764252 9.412917 10.019504 9.154310 10.116573 29 C 6.302514 8.693461 8.838014 8.413312 9.366998 30 C 4.986090 7.548677 7.618187 7.027705 7.980330 31 C 8.197798 10.674598 11.283788 10.585258 11.547747 32 H 7.361219 6.705680 5.273927 4.631858 3.698057 33 H 7.418530 7.315746 2.691174 4.967173 4.657720 34 H 2.937185 2.588784 4.475634 2.434942 2.754516 35 H 6.193839 2.679307 4.498694 6.012971 6.304586 36 H 3.745036 5.611555 3.075778 3.328960 4.064924 37 H 2.444071 6.549923 8.098755 5.260710 6.107852 38 H 4.422193 8.031981 9.402951 7.198769 8.112131 39 H 6.774798 9.871207 11.138640 9.475042 10.415204 40 H 7.130334 9.177301 8.989441 9.034938 9.971951 41 H 4.923530 7.137071 6.698046 6.582504 7.508545 42 H 5.270302 6.515803 2.260343 3.356433 3.554517 43 H 4.715018 6.956387 3.797841 2.586185 2.717092 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181893 6.613641 6.142415 0.000000 10 N 15.679418 14.228787 13.668338 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411910 12 C 1.322275 2.198668 1.340932 7.190763 14.595179 13 C 3.609399 2.432195 1.454954 4.901672 12.349667 14 C 4.488272 2.864501 2.437875 3.775629 11.377365 15 C 4.915415 3.691519 3.263985 3.600053 10.978069 16 C 5.555310 4.180283 4.192461 4.007700 11.111545 17 C 6.122118 5.108236 5.111481 4.807768 11.350898 18 C 6.361722 5.763202 5.466686 5.079950 11.219849 19 C 5.576906 5.237820 4.670617 5.041903 11.449483 20 C 4.686540 4.161526 3.462299 4.531235 11.492470 21 C 5.775042 4.321940 3.753620 2.410103 9.955203 22 C 7.085039 5.388711 5.041790 1.300436 8.874856 23 C 9.194624 7.251434 7.177768 2.308171 7.766695 24 C 9.301474 7.561523 7.250264 1.377886 6.863526 25 C 10.628114 8.973855 8.577757 2.459861 5.388414 26 C 11.808457 10.036633 9.746814 3.743280 4.831439 27 C 13.042246 11.338143 10.981780 4.881284 3.509001 28 C 13.212300 11.681715 11.180701 5.072600 2.595985 29 C 12.179390 10.793775 10.188027 4.224932 3.509210 30 C 10.851712 9.419291 8.846504 2.838540 4.832665 31 C 14.573354 13.090206 12.553231 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167347 33 H 2.153130 3.226282 2.128805 7.334084 14.511014 34 H 5.897581 4.200340 4.476098 4.094639 11.189388 35 H 7.399952 6.847018 6.547250 5.493345 10.938674 36 H 6.015442 4.867957 4.027130 2.570924 9.722679 37 H 10.054389 8.028674 8.069312 3.351735 7.732568 38 H 11.851673 9.951807 9.798138 4.099840 5.634578 39 H 13.955113 12.179498 11.888644 5.847275 3.488691 40 H 12.497591 11.269311 10.562839 4.858257 3.489142 41 H 10.071933 8.789769 8.115139 2.463264 5.650657 42 H 3.932036 3.305300 2.070214 4.945988 12.132890 43 H 4.146370 2.796719 2.086459 5.128203 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058515 3.622998 1.516489 0.000000 15 C 4.629367 4.123028 2.682798 1.561080 0.000000 16 C 5.025376 5.057741 3.890810 2.586369 1.481427 17 C 5.716865 5.738392 4.980425 3.819996 2.454095 18 C 6.261081 5.853387 5.294535 4.365569 2.817836 19 C 5.704956 4.907201 4.481128 3.867745 2.423446 20 C 4.782440 3.852322 3.153294 2.666037 1.471744 21 C 5.471575 4.789670 2.596770 1.469710 1.577363 22 C 6.610541 6.175755 3.881264 2.616002 2.671821 23 C 8.507116 8.406365 6.082136 4.783872 4.869882 24 C 8.797283 8.378399 6.037022 4.829448 4.722906 25 C 10.196238 9.648307 7.316592 6.184804 5.963655 26 C 11.282801 10.874434 8.502477 7.332033 7.178464 27 C 12.574579 12.065849 9.706730 8.583212 8.357152 28 C 12.881177 12.164771 9.877786 8.846276 8.505133 29 C 11.952389 11.092073 8.887276 7.932185 7.518698 30 C 10.587287 9.787414 7.557491 6.560810 6.186083 31 C 14.280099 13.503412 11.240098 10.244277 9.867129 32 H 1.080356 3.137475 4.463972 4.873776 5.391570 33 H 3.152771 1.080371 2.872421 4.072031 4.445604 34 H 5.138635 5.500294 4.171086 2.766559 2.224155 35 H 7.323313 6.900840 6.326377 5.359049 3.800849 36 H 5.939387 4.879092 2.758614 2.181424 2.210490 37 H 9.279948 9.329137 7.023060 5.722467 5.843472 38 H 11.212704 10.992945 8.606627 7.387154 7.346642 39 H 13.428543 13.008441 10.625921 9.478762 9.294068 40 H 12.381013 11.369722 9.269415 8.414278 7.924135 41 H 9.909862 8.972012 6.838735 5.934313 5.485691 42 H 4.145095 2.665501 1.087020 2.177646 2.912366 43 H 3.901952 3.166182 1.093314 2.117247 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442393 2.733632 2.358309 1.332826 0.000000 21 C 2.635641 3.735148 4.064126 3.638576 2.650386 22 C 3.088363 4.139073 4.661232 4.591735 3.875062 23 C 4.716075 5.576921 6.322555 6.625169 6.135170 24 C 4.820101 5.567340 6.005844 6.185836 5.769724 25 C 6.075318 6.647327 6.897859 7.102164 6.835430 26 C 7.137114 7.689785 8.054176 8.375337 8.134560 27 C 8.345643 8.795361 9.026465 9.347134 9.197911 28 C 8.632285 8.989413 8.994959 9.218560 9.148815 29 C 7.789041 8.126822 7.985757 8.088107 8.024994 30 C 6.479305 6.917538 6.872457 6.948641 6.786156 31 C 9.998264 10.283516 10.205731 10.433470 10.432263 32 H 5.543536 6.153918 6.823996 6.425057 5.615843 33 H 5.554506 6.156382 6.029319 4.912832 3.903064 34 H 1.082996 2.110160 3.400585 3.841912 3.432890 35 H 3.304213 2.190193 1.088596 2.162451 3.331261 36 H 3.477743 4.391167 4.382844 3.706781 2.727245 37 H 5.538709 6.343027 7.178205 7.586848 7.140634 38 H 7.180080 7.801542 8.349823 8.741090 8.442056 39 H 9.202428 9.649189 9.952362 10.335009 10.190191 40 H 8.292386 8.546754 8.225849 8.240661 8.248840 41 H 5.942043 6.362111 6.168144 6.101382 5.931924 42 H 4.316166 5.255650 5.274905 4.260166 2.958726 43 H 4.670124 5.864183 6.283161 5.524250 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475239 0.000000 26 C 6.101138 4.723537 3.020203 2.507349 1.401436 27 C 7.285841 5.975339 4.404334 3.778572 2.422153 28 C 7.450685 6.306146 5.207826 4.267559 2.792429 29 C 6.488075 5.517786 4.956005 3.765229 2.422362 30 C 5.126155 4.131382 3.775037 2.485999 1.400789 31 C 8.831459 7.726741 6.621634 5.705494 4.230375 32 H 6.296896 7.325057 9.051814 9.462793 10.891221 33 H 5.004975 6.456937 8.791572 8.601672 9.775851 34 H 2.958138 3.053644 4.256828 4.663242 6.006571 35 H 4.883023 5.287790 6.704066 6.300468 7.007181 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946137 38 H 6.298783 4.843970 2.718305 2.735410 2.162882 39 H 8.231348 6.870268 5.065258 4.654263 3.406317 40 H 6.949004 6.155078 5.899679 4.635166 3.406709 41 H 4.468465 3.732831 4.043504 2.677251 2.147342 42 H 2.751394 4.143584 6.476907 6.201946 7.348844 43 H 3.087865 4.117738 6.093365 6.142543 7.422065 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790619 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914591 13.233862 13.614325 12.740367 11.365449 33 H 11.060200 12.182113 12.161556 11.015146 9.765902 34 H 6.922376 8.202363 8.661271 7.960879 6.634312 35 H 8.106191 8.962399 8.855155 7.870267 6.884453 36 H 6.273940 7.337937 7.316697 6.226627 4.934839 37 H 2.908714 4.244493 5.284235 5.315815 4.317784 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874148 3.393409 2.147220 1.083366 42 H 8.616932 9.731640 9.749160 8.657161 7.387689 43 H 8.526335 9.742070 9.984980 9.069849 7.752561 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451782 4.168978 0.000000 34 H 10.057354 5.527598 6.131632 0.000000 35 H 9.979609 7.853154 7.020160 4.186054 0.000000 36 H 8.635836 6.862495 4.858612 3.969163 5.131828 37 H 6.626503 9.746352 9.768482 4.951600 7.501976 38 H 4.586213 11.770005 11.276553 6.804405 8.461527 39 H 2.674239 14.047490 13.163674 8.978518 9.868043 40 H 2.674212 13.214411 11.194955 8.584247 8.049022 41 H 4.599807 10.737232 8.879284 6.247434 6.224249 42 H 11.057758 5.194289 2.568194 4.800130 6.248903 43 H 11.347478 4.809827 3.514355 4.755722 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627839 2.240302 0.000000 39 H 8.339366 4.694289 2.459218 0.000000 40 H 6.545343 6.338983 4.959200 4.302042 0.000000 41 H 4.125784 4.793317 4.296659 4.958208 2.482234 42 H 2.485726 7.482172 8.852176 10.702943 8.919354 43 H 3.242404 6.968723 8.564208 10.616286 9.503311 41 42 43 41 H 0.000000 42 H 6.563713 0.000000 43 H 7.115999 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423006327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000068 -0.000054 0.000037 Rot= 1.000000 0.000001 -0.000000 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1891 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2226 2133. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000160 -0.000001214 2 9 0.000000483 0.000001486 -0.000000087 3 9 0.000000458 0.000001408 0.000000967 4 8 0.000000161 0.000000692 -0.000000949 5 1 0.000000137 0.000001291 -0.000000736 6 7 0.000000482 0.000002556 0.000000358 7 7 0.000000330 0.000001772 -0.000000702 8 7 0.000000297 0.000001684 0.000000386 9 7 0.000000097 -0.000000630 0.000000093 10 7 -0.000000601 -0.000003614 0.000000621 11 6 0.000000250 0.000002222 -0.000000368 12 6 0.000000399 0.000002164 0.000000166 13 6 0.000000340 0.000000877 -0.000000104 14 6 0.000000058 0.000001196 -0.000000095 15 6 0.000000099 0.000000568 0.000000174 16 6 0.000000322 0.000001171 -0.000000053 17 6 -0.000000171 0.000001116 0.000000036 18 6 0.000000441 0.000001226 0.000001030 19 6 0.000000252 0.000001317 0.000000892 20 6 -0.000000110 0.000000952 0.000000917 21 6 0.000000067 0.000000211 -0.000000159 22 6 0.000000002 -0.000000250 -0.000000238 23 6 -0.000000143 -0.000000906 -0.000000933 24 6 -0.000000306 -0.000000994 -0.000000486 25 6 -0.000000375 -0.000001671 -0.000000104 26 6 -0.000000389 -0.000002107 -0.000000666 27 6 -0.000000454 -0.000002605 -0.000000249 28 6 -0.000000494 -0.000002721 0.000000177 29 6 -0.000000216 -0.000002149 0.000000397 30 6 -0.000000279 -0.000001673 0.000000375 31 6 -0.000000616 -0.000003173 0.000000513 32 1 0.000000434 0.000002760 -0.000000661 33 1 0.000000423 0.000001853 0.000000879 34 1 0.000000132 0.000000974 -0.000000548 35 1 0.000000226 0.000001026 0.000001005 36 1 -0.000000006 0.000000062 0.000000479 37 1 -0.000000359 -0.000000857 -0.000001198 38 1 -0.000000346 -0.000001972 -0.000001216 39 1 -0.000000553 -0.000002813 -0.000000696 40 1 -0.000000369 -0.000002347 0.000001071 41 1 -0.000000250 -0.000001425 0.000000682 42 1 0.000000200 0.000000750 0.000000505 43 1 0.000000038 0.000000733 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000081 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 104 DE= -2.23D-11 DEPred=-2.64D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00008 0.00193 0.00224 0.00284 0.00748 Eigenvalues --- 0.00952 0.01161 0.01462 0.01626 0.01774 Eigenvalues --- 0.01777 0.01845 0.01897 0.01997 0.02033 Eigenvalues --- 0.02095 0.02100 0.02141 0.02149 0.02180 Eigenvalues --- 0.02195 0.02206 0.02234 0.02264 0.02354 Eigenvalues --- 0.02502 0.02540 0.02556 0.02681 0.02893 Eigenvalues --- 0.03086 0.03504 0.04017 0.04892 0.05523 Eigenvalues --- 0.05702 0.05853 0.06508 0.06726 0.07368 Eigenvalues --- 0.07785 0.08052 0.09053 0.10429 0.12008 Eigenvalues --- 0.12238 0.13096 0.14038 0.15215 0.15235 Eigenvalues --- 0.15703 0.15897 0.15980 0.15998 0.16036 Eigenvalues --- 0.16229 0.17175 0.17889 0.19386 0.20855 Eigenvalues --- 0.21920 0.22039 0.22658 0.22841 0.23369 Eigenvalues --- 0.23460 0.24086 0.24113 0.24608 0.24783 Eigenvalues --- 0.25388 0.25798 0.27464 0.27810 0.28179 Eigenvalues --- 0.29896 0.30352 0.31384 0.31553 0.32378 Eigenvalues --- 0.33173 0.33628 0.34281 0.34544 0.35012 Eigenvalues --- 0.35113 0.35252 0.35318 0.35410 0.35447 Eigenvalues --- 0.35478 0.35491 0.35709 0.35944 0.36093 Eigenvalues --- 0.36725 0.37643 0.38968 0.39344 0.41626 Eigenvalues --- 0.42486 0.43363 0.44869 0.45892 0.46159 Eigenvalues --- 0.46806 0.47805 0.48731 0.49076 0.49568 Eigenvalues --- 0.50809 0.51990 0.52204 0.52670 0.53654 Eigenvalues --- 0.54254 0.56330 0.56969 0.59954 0.60412 Eigenvalues --- 0.63353 0.68133 1.29512 Eigenvalue 1 is 8.10D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50733 0.50097 0.48419 0.47782 0.06333 D83 D90 D99 D4 D84 1 0.05995 0.05700 -0.05060 -0.04680 0.03774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.57573316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.10870 0.89130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00001 -0.00001 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00000 0.00000 0.00456 D92 -3.13175 -0.00000 0.00001 -0.00000 0.00001 -3.13174 D93 3.13675 -0.00000 -0.00001 0.00000 -0.00000 3.13675 D94 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D95 -0.00353 -0.00000 -0.00000 0.00000 -0.00000 -0.00354 D96 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 -0.00001 -0.00000 -0.00001 3.13405 D100 -0.00500 -0.00000 -0.00001 -0.00000 -0.00001 -0.00501 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.994357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649420 5.299937 7.298004 2 9 0 -1.111988 7.918989 3.843936 3 9 0 3.888009 9.620486 3.884594 4 8 0 3.115857 5.624278 4.903872 5 1 0 3.257155 5.387585 3.965586 6 7 0 5.254049 7.458868 0.949405 7 7 0 4.347816 6.054551 2.457118 8 7 0 4.950353 7.089368 3.081311 9 7 0 2.054754 7.542577 8.479397 10 7 0 -0.391136 9.414565 15.445997 11 6 0 4.553196 6.322050 1.180067 12 6 0 5.482186 7.915832 2.169055 13 6 0 4.939618 7.173864 4.533769 14 6 0 3.540232 6.926821 5.063322 15 6 0 2.419419 8.004963 4.927832 16 6 0 1.063706 7.508212 4.596310 17 6 0 0.116916 8.358458 4.155755 18 6 0 0.344845 9.789839 4.256596 19 6 0 1.632316 10.179303 4.202703 20 6 0 2.658058 9.344000 4.365639 21 6 0 3.076242 7.577518 6.296753 22 6 0 2.297408 6.917375 7.365227 23 6 0 1.011328 5.521743 8.873288 24 6 0 1.324784 6.764742 9.351571 25 6 0 0.953791 7.318426 10.667674 26 6 0 0.291710 6.537798 11.624906 27 6 0 -0.057383 7.072017 12.854826 28 6 0 0.257849 8.405338 13.143950 29 6 0 0.922084 9.194937 12.199188 30 6 0 1.265518 8.649976 10.971005 31 6 0 -0.101677 8.964313 14.419089 32 1 0 4.184392 5.675261 0.397241 33 1 0 6.010509 8.819320 2.436990 34 1 0 0.834944 6.457421 4.724318 35 1 0 -0.487052 10.425611 4.554561 36 1 0 3.703394 8.371761 6.689403 37 1 0 0.448444 4.732490 9.349629 38 1 0 0.048531 5.501940 11.415295 39 1 0 -0.569291 6.464425 13.592378 40 1 0 1.163857 10.226383 12.429865 41 1 0 1.779398 9.252099 10.231372 42 1 0 5.326234 8.148718 4.819781 43 1 0 5.585205 6.391843 4.942422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139591 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826217 4.925833 4.195810 0.000000 5 H 3.701014 5.050962 4.280419 0.977941 0.000000 6 N 7.613084 7.008313 3.892812 4.855450 4.168351 7 N 5.593296 5.933705 3.868462 2.772988 1.977337 8 N 5.646125 6.166186 2.860139 2.972136 2.558306 9 N 2.566987 5.626495 5.365701 4.194066 5.144342 10 N 9.353279 11.720247 12.329620 11.738896 12.701434 11 C 6.848780 6.460707 4.317015 4.052105 3.211241 12 C 6.916583 6.803555 2.896604 4.281350 3.817109 13 C 4.688071 6.136205 2.741034 2.421632 2.518791 14 C 3.348989 4.910647 2.960773 1.379180 1.911650 15 C 3.678014 3.695004 2.419714 2.480577 2.911767 16 C 3.538176 2.338472 3.597906 2.802700 3.115460 17 C 4.645089 1.341852 3.985899 4.126629 4.327050 18 C 5.577750 2.406809 3.566662 5.044737 5.286405 19 C 5.778356 3.573365 2.345554 4.841569 5.065263 20 C 5.096133 4.063997 1.349307 3.786240 4.021465 21 C 2.868048 4.865613 3.263617 2.399340 3.203572 22 C 1.743707 5.002669 4.685256 2.898315 3.849536 23 C 1.714024 5.962352 7.068384 4.493976 5.398822 24 C 2.543261 6.132225 6.679314 4.928552 5.885529 25 C 3.989095 7.154825 7.740756 6.384832 7.345177 26 C 4.700825 8.026303 9.074621 7.347286 8.293493 27 C 6.077147 9.111843 10.125506 8.682342 9.635458 28 C 6.764250 9.412930 10.019498 9.154310 10.116573 29 C 6.302512 8.693430 8.838002 8.413316 9.367000 30 C 4.986089 7.548641 7.618174 7.027710 7.980333 31 C 8.197795 10.674609 11.283782 10.585260 11.547747 32 H 7.361215 6.705644 5.273923 4.631856 3.698055 33 H 7.418532 7.315740 2.691176 4.967173 4.657722 34 H 2.937175 2.588784 4.475637 2.434939 2.754510 35 H 6.193830 2.679307 4.498694 6.012967 6.304577 36 H 3.745038 5.611558 3.075768 3.328961 4.064925 37 H 2.444075 6.549914 8.098748 5.260716 6.107858 38 H 4.422187 8.032087 9.402951 7.198756 8.112121 39 H 6.774796 9.871292 11.138641 9.475036 10.415201 40 H 7.130333 9.177239 8.989426 9.034946 9.971955 41 H 4.923528 7.136990 6.698026 6.582513 7.508549 42 H 5.270304 6.515807 2.260346 3.356432 3.554517 43 H 4.715022 6.956381 3.797842 2.586179 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613638 6.142412 0.000000 10 N 15.679415 14.228786 13.668340 7.617101 0.000000 11 C 1.355269 1.320832 2.088359 7.811026 15.411906 12 C 1.322275 2.198669 1.340933 7.190759 14.595180 13 C 3.609399 2.432195 1.454953 4.901670 12.349672 14 C 4.488269 2.864498 2.437874 3.775629 11.377367 15 C 4.915407 3.691511 3.263982 3.600056 10.978069 16 C 5.555297 4.180270 4.192455 4.007708 11.111546 17 C 6.122098 5.108217 5.111471 4.807782 11.350905 18 C 6.361700 5.763183 5.466676 5.079963 11.219857 19 C 5.576887 5.237804 4.670609 5.041914 11.449491 20 C 4.686529 4.161516 3.462295 4.531237 11.492472 21 C 5.775037 4.321936 3.753618 2.410102 9.955206 22 C 7.085034 5.388708 5.041788 1.300436 8.874857 23 C 9.194621 7.251433 7.177768 2.308172 7.766690 24 C 9.301469 7.561519 7.250261 1.377886 6.863525 25 C 10.628109 8.973852 8.577755 2.459862 5.388413 26 C 11.808450 10.036626 9.746804 3.743277 4.831439 27 C 13.042239 11.338137 10.981772 4.881283 3.509002 28 C 13.212296 11.681713 11.180701 5.072601 2.595986 29 C 12.179388 10.793776 10.188035 4.224936 3.509210 30 C 10.851709 9.419292 8.846512 2.838545 4.832665 31 C 14.573351 13.090205 12.553232 6.476995 1.158039 32 H 2.151814 2.100872 3.128998 8.564081 16.167341 33 H 2.153130 3.226282 2.128806 7.334082 14.511018 34 H 5.897571 4.200330 4.476094 4.094646 11.189387 35 H 7.399930 6.846999 6.547241 5.493361 10.938684 36 H 6.015437 4.867954 4.027128 2.570922 9.722683 37 H 10.054389 8.028677 8.069316 3.351734 7.732556 38 H 11.851660 9.951793 9.798116 4.099833 5.634581 39 H 13.955106 12.179490 11.888631 5.847273 3.488691 40 H 12.497591 11.269315 10.562854 4.858262 3.489141 41 H 10.071931 8.789773 8.115155 2.463271 5.650657 42 H 3.932037 3.305300 2.070214 4.945986 12.132896 43 H 4.146371 2.796718 2.086459 5.128203 12.457070 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622997 1.516489 0.000000 15 C 4.629357 4.123025 2.682800 1.561080 0.000000 16 C 5.025360 5.057735 3.890809 2.586368 1.481427 17 C 5.716841 5.738381 4.980424 3.819995 2.454095 18 C 6.261056 5.853375 5.294534 4.365567 2.817835 19 C 5.704935 4.907191 4.481129 3.867745 2.423447 20 C 4.782427 3.852317 3.153296 2.666036 1.471744 21 C 5.471570 4.789667 2.596771 1.469709 1.577363 22 C 6.610537 6.175753 3.881264 2.616002 2.671821 23 C 8.507113 8.406365 6.082137 4.783873 4.869880 24 C 8.797278 8.378397 6.037021 4.829447 4.722906 25 C 10.196234 9.648304 7.316592 6.184804 5.963656 26 C 11.282795 10.874425 8.502461 7.332027 7.178476 27 C 12.574573 12.065842 9.706718 8.583207 8.357163 28 C 12.881173 12.164770 9.877789 8.846276 8.505133 29 C 11.952385 11.092078 8.887292 7.932190 7.518688 30 C 10.587282 9.787419 7.557508 6.560816 6.186071 31 C 14.280095 13.503413 11.240103 10.244279 9.867129 32 H 1.080356 3.137476 4.463972 4.873772 5.391558 33 H 3.152772 1.080372 2.872423 4.072031 4.445604 34 H 5.138622 5.500290 4.171085 2.766558 2.224155 35 H 7.323287 6.900828 6.326377 5.359048 3.800848 36 H 5.939382 4.879089 2.758616 2.181424 2.210490 37 H 9.279948 9.329140 7.023066 5.722471 5.843468 38 H 11.212694 10.992927 8.606595 7.387140 7.346661 39 H 13.428538 13.008431 10.625902 9.478755 9.294085 40 H 12.381010 11.369733 9.269443 8.414287 7.924118 41 H 9.909858 8.972023 6.838767 5.934324 5.485665 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901952 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638579 2.650385 22 C 3.088366 4.139079 4.661237 4.591740 3.875062 23 C 4.716072 5.576921 6.322553 6.625168 6.135166 24 C 4.820105 5.567350 6.005852 6.185842 5.769724 25 C 6.075324 6.647339 6.897870 7.102173 6.835432 26 C 7.137144 7.689835 8.054227 8.375373 8.134576 27 C 8.345669 8.795405 9.026511 9.347167 9.197925 28 C 8.632288 8.989422 8.994969 9.218569 9.148816 29 C 7.789021 8.126796 7.985729 8.088089 8.024981 30 C 6.479281 6.917507 6.872424 6.948618 6.786140 31 C 9.998266 10.283524 10.205740 10.433478 10.432265 32 H 5.543516 6.153888 6.823965 6.425031 5.615828 33 H 5.554505 6.156378 6.029314 4.912827 3.903064 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304211 2.190193 1.088596 2.162450 3.331259 36 H 3.477744 4.391170 4.382846 3.706784 2.727243 37 H 5.538702 6.343019 7.178196 7.586842 7.140628 38 H 7.180130 7.801622 8.349902 8.741144 8.442080 39 H 9.202468 9.649254 9.952429 10.335056 10.190214 40 H 8.292350 8.546703 8.225793 8.240623 8.248817 41 H 5.941993 6.362041 6.168067 6.101327 5.931890 42 H 4.316171 5.255656 5.274912 4.260175 2.958735 43 H 4.670120 5.864180 6.283160 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422152 28 C 7.450687 6.306146 5.207822 4.267558 2.792428 29 C 6.488080 5.517788 4.956000 3.765228 2.422362 30 C 5.126160 4.131385 3.775032 2.485998 1.400789 31 C 8.831461 7.726742 6.621630 5.705493 4.230375 32 H 6.296890 7.325052 9.051811 9.462788 10.891215 33 H 5.004974 6.456937 8.791573 8.601671 9.775850 34 H 2.958139 3.053647 4.256824 4.663245 6.006575 35 H 4.883026 5.287796 6.704064 6.300478 7.007196 36 H 1.085502 2.132785 4.487669 3.915027 4.949391 37 H 4.931486 3.482850 1.080120 2.213147 2.946130 38 H 6.298772 4.843961 2.718303 2.735407 2.162881 39 H 8.231345 6.870265 5.065256 4.654263 3.406316 40 H 6.949012 6.155082 5.899673 4.635165 3.406708 41 H 4.468473 3.732835 4.043499 2.677251 2.147342 42 H 2.751396 4.143584 6.476907 6.201944 7.348843 43 H 3.087868 4.117739 6.093368 6.142543 7.422066 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914587 13.233858 13.614318 12.740358 11.365441 33 H 11.060190 12.182105 12.161558 11.015156 9.765912 34 H 6.922404 8.202386 8.661272 7.960859 6.634289 35 H 8.106253 8.962456 8.855168 7.870232 6.884413 36 H 6.273929 7.337930 7.316700 6.226640 4.934852 37 H 2.908708 4.244485 5.284222 5.315802 4.317773 38 H 1.084470 2.132747 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616914 9.731627 9.749163 8.657180 7.387708 43 H 8.526310 9.742051 9.984986 9.069878 7.752591 31 32 33 34 35 31 C 0.000000 32 H 15.026659 0.000000 33 H 13.451786 4.168978 0.000000 34 H 10.057353 5.527582 6.131631 0.000000 35 H 9.979620 7.853122 7.020155 4.186052 0.000000 36 H 8.635840 6.862490 4.858611 3.969163 5.131831 37 H 6.626491 9.746352 9.768486 4.951593 7.501964 38 H 4.586215 11.770001 11.276532 6.804452 8.461624 39 H 2.674239 14.047489 13.163662 8.978554 9.868126 40 H 2.674211 13.214401 11.194973 8.584214 8.048951 41 H 4.599808 10.737220 8.879302 6.247389 6.224156 42 H 11.057763 5.194290 2.568196 4.800133 6.248910 43 H 11.347486 4.809827 3.514359 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627817 2.240304 0.000000 39 H 8.339355 4.694284 2.459222 0.000000 40 H 6.545364 6.338969 4.959201 4.302042 0.000000 41 H 4.125810 4.793305 4.296658 4.958208 2.482235 42 H 2.485728 7.482177 8.852141 10.702921 8.919387 43 H 3.242411 6.968732 8.564156 10.616253 9.503358 41 42 43 41 H 0.000000 42 H 6.563750 0.000000 43 H 7.116054 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278194 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4428874497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000049 0.000039 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1320 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2482 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000199 -0.000000214 -0.000000960 2 9 0.000000116 0.000001362 -0.000000112 3 9 0.000000143 0.000001299 0.000001069 4 8 0.000000043 0.000000607 -0.000000835 5 1 0.000000136 0.000001382 -0.000000568 6 7 0.000000576 0.000002643 -0.000000212 7 7 0.000000359 0.000001860 -0.000000465 8 7 0.000000325 0.000001570 -0.000000392 9 7 -0.000000176 -0.000000510 0.000000028 10 7 -0.000000642 -0.000003578 0.000000750 11 6 0.000000446 0.000002476 -0.000000232 12 6 0.000000197 0.000001888 0.000000564 13 6 0.000000198 0.000001028 0.000000120 14 6 0.000000309 0.000000760 -0.000000150 15 6 0.000000100 0.000000862 0.000000157 16 6 0.000000241 0.000001072 -0.000000139 17 6 0.000000342 0.000001381 0.000000193 18 6 0.000000088 0.000001201 0.000000806 19 6 0.000000365 0.000001287 0.000001104 20 6 0.000000310 0.000000990 0.000000829 21 6 0.000000007 0.000000141 0.000000046 22 6 -0.000000015 -0.000000153 -0.000000373 23 6 -0.000000243 -0.000000922 -0.000001044 24 6 -0.000000117 -0.000001085 -0.000000412 25 6 -0.000000288 -0.000001567 -0.000000281 26 6 -0.000000439 -0.000002151 -0.000000559 27 6 -0.000000578 -0.000002596 -0.000000303 28 6 -0.000000445 -0.000002631 0.000000226 29 6 -0.000000344 -0.000002109 0.000000699 30 6 -0.000000258 -0.000001642 0.000000411 31 6 -0.000000458 -0.000003339 0.000000096 32 1 0.000000453 0.000002777 -0.000000587 33 1 0.000000390 0.000001755 0.000000876 34 1 0.000000156 0.000001004 -0.000000586 35 1 0.000000275 0.000001035 0.000000990 36 1 0.000000051 -0.000000006 0.000000412 37 1 -0.000000200 -0.000001039 -0.000001453 38 1 -0.000000407 -0.000001788 -0.000000974 39 1 -0.000000520 -0.000002843 -0.000000751 40 1 -0.000000337 -0.000002400 0.000001033 41 1 -0.000000209 -0.000001430 0.000000748 42 1 0.000000187 0.000000751 0.000000486 43 1 0.000000063 0.000000872 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000074 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 94 105 DE= 1.27D-11 DEPred=-2.99D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00009 0.00170 0.00239 0.00283 0.00638 Eigenvalues --- 0.00992 0.01009 0.01417 0.01629 0.01751 Eigenvalues --- 0.01792 0.01835 0.01874 0.01982 0.02024 Eigenvalues --- 0.02090 0.02095 0.02143 0.02148 0.02179 Eigenvalues --- 0.02194 0.02203 0.02211 0.02258 0.02366 Eigenvalues --- 0.02519 0.02538 0.02589 0.02689 0.02823 Eigenvalues --- 0.03169 0.03436 0.04014 0.05088 0.05531 Eigenvalues --- 0.05754 0.05876 0.06662 0.06734 0.07357 Eigenvalues --- 0.07431 0.08147 0.08968 0.09824 0.10593 Eigenvalues --- 0.11690 0.13181 0.14169 0.15154 0.15222 Eigenvalues --- 0.15793 0.15908 0.15987 0.15989 0.16020 Eigenvalues --- 0.16181 0.17066 0.17829 0.19096 0.20880 Eigenvalues --- 0.21767 0.22039 0.22655 0.22925 0.23251 Eigenvalues --- 0.23561 0.23988 0.24047 0.24318 0.24750 Eigenvalues --- 0.25324 0.25809 0.26728 0.27690 0.27926 Eigenvalues --- 0.29735 0.30329 0.31125 0.31616 0.31956 Eigenvalues --- 0.33212 0.33286 0.34095 0.34537 0.34998 Eigenvalues --- 0.35049 0.35207 0.35302 0.35426 0.35452 Eigenvalues --- 0.35493 0.35564 0.35705 0.35951 0.36090 Eigenvalues --- 0.36300 0.37276 0.38982 0.39877 0.41740 Eigenvalues --- 0.42547 0.43444 0.44952 0.45894 0.46190 Eigenvalues --- 0.46583 0.47847 0.48532 0.49689 0.49947 Eigenvalues --- 0.50007 0.51743 0.52182 0.52864 0.53825 Eigenvalues --- 0.54484 0.55969 0.56961 0.59441 0.60823 Eigenvalues --- 0.63318 0.67983 1.29651 Eigenvalue 1 is 8.98D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50146 0.49827 0.47786 0.47466 0.06763 D92 D90 D4 D77 D79 1 0.06147 0.05830 -0.05566 -0.04930 -0.04845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.95527846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64902 0.35098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.115982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649414 5.299941 7.298003 2 9 0 -1.111989 7.918966 3.843920 3 9 0 3.887999 9.620491 3.884597 4 8 0 3.115863 5.624279 4.903878 5 1 0 3.257164 5.387583 3.965594 6 7 0 5.254050 7.458874 0.949407 7 7 0 4.347831 6.054550 2.457122 8 7 0 4.950355 7.089375 3.081314 9 7 0 2.054751 7.542580 8.479397 10 7 0 -0.391117 9.414561 15.446006 11 6 0 4.553209 6.322049 1.180070 12 6 0 5.482180 7.915843 2.169057 13 6 0 4.939618 7.173874 4.533771 14 6 0 3.540232 6.926825 5.063324 15 6 0 2.419413 8.004961 4.927828 16 6 0 1.063704 7.508202 4.596303 17 6 0 0.116911 8.358442 4.155742 18 6 0 0.344832 9.789824 4.256581 19 6 0 1.632301 10.179296 4.202693 20 6 0 2.658046 9.343999 4.365635 21 6 0 3.076236 7.577522 6.296752 22 6 0 2.297404 6.917379 7.365226 23 6 0 1.011324 5.521746 8.873288 24 6 0 1.324781 6.764744 9.351571 25 6 0 0.953791 7.318428 10.667676 26 6 0 0.291679 6.537811 11.624894 27 6 0 -0.057409 7.072028 12.854817 28 6 0 0.257858 8.405337 13.143956 29 6 0 0.922124 9.194927 12.199207 30 6 0 1.265553 8.649966 10.971022 31 6 0 -0.101662 8.964311 14.419096 32 1 0 4.184413 5.675254 0.397246 33 1 0 6.010494 8.819336 2.436991 34 1 0 0.834947 6.457410 4.724313 35 1 0 -0.487071 10.425592 4.554539 36 1 0 3.703383 8.371769 6.689400 37 1 0 0.448444 4.732491 9.349630 38 1 0 0.048469 5.501962 11.415272 39 1 0 -0.569343 6.464444 13.592358 40 1 0 1.163925 10.226363 12.429896 41 1 0 1.779456 9.252082 10.231399 42 1 0 5.326229 8.148729 4.819782 43 1 0 5.585207 6.391856 4.942427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943884 5.281735 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701013 5.050961 4.280424 0.977941 0.000000 6 N 7.613085 7.008306 3.892817 4.855453 4.168355 7 N 5.593301 5.933708 3.868471 2.772993 1.977343 8 N 5.646127 6.166183 2.860142 2.972138 2.558309 9 N 2.566987 5.626505 5.365697 4.194065 5.144340 10 N 9.353279 11.720276 12.329616 11.738894 12.701432 11 C 6.848783 6.460706 4.317024 4.052109 3.211246 12 C 6.916584 6.803547 2.896604 4.281351 3.817112 13 C 4.688074 6.136204 2.741034 2.421632 2.518792 14 C 3.348991 4.910647 2.960773 1.379181 1.911650 15 C 3.678011 3.695004 2.419713 2.480577 2.911767 16 C 3.538172 2.338472 3.597907 2.802700 3.115459 17 C 4.645084 1.341852 3.985900 4.126630 4.327049 18 C 5.577745 2.406809 3.566662 5.044738 5.286405 19 C 5.778352 3.573365 2.345554 4.841571 5.065265 20 C 5.096129 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865614 3.263613 2.399339 3.203571 22 C 1.743708 5.002672 4.685252 2.898314 3.849535 23 C 1.714024 5.962353 7.068380 4.493975 5.398820 24 C 2.543261 6.132234 6.679310 4.928551 5.885527 25 C 3.989095 7.154840 7.740751 6.384831 7.345175 26 C 4.700825 8.026296 9.074615 7.347287 8.293492 27 C 6.077147 9.111844 10.125500 8.682342 9.635457 28 C 6.764250 9.412954 10.019493 9.154309 10.116571 29 C 6.302512 8.693475 8.838000 8.413314 9.366999 30 C 4.986089 7.548685 7.618172 7.027707 7.980331 31 C 8.197795 10.674636 11.283778 10.585257 11.547745 32 H 7.361218 6.705646 5.273934 4.631860 3.698060 33 H 7.418531 7.315728 2.691170 4.967173 4.657723 34 H 2.937171 2.588783 4.475638 2.434939 2.754509 35 H 6.193825 2.679305 4.498694 6.012968 6.304577 36 H 3.745039 5.611559 3.075761 3.328960 4.064923 37 H 2.444074 6.549917 8.098744 5.260715 6.107855 38 H 4.422187 8.032057 9.402943 7.198759 8.112121 39 H 6.774796 9.871279 11.138633 9.475037 10.415200 40 H 7.130334 9.177300 8.989426 9.034943 9.971953 41 H 4.923530 7.137054 6.698027 6.582509 7.508548 42 H 5.270307 6.515808 2.260345 3.356432 3.554518 43 H 4.715027 6.956380 3.797842 2.586178 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613641 6.142412 0.000000 10 N 15.679414 14.228788 13.668337 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411909 12 C 1.322275 2.198669 1.340933 7.190757 14.595176 13 C 3.609399 2.432195 1.454953 4.901670 12.349668 14 C 4.488269 2.864501 2.437874 3.775628 11.377365 15 C 4.915405 3.691515 3.263982 3.600059 10.978075 16 C 5.555293 4.180273 4.192453 4.007715 11.111560 17 C 6.122092 5.108220 5.111469 4.807791 11.350927 18 C 6.361694 5.763187 5.466674 5.079971 11.219879 19 C 5.576884 5.237810 4.670609 5.041918 11.449504 20 C 4.686528 4.161522 3.462295 4.531238 11.492476 21 C 5.775037 4.321939 3.753619 2.410102 9.955205 22 C 7.085034 5.388711 5.041789 1.300436 8.874856 23 C 9.194622 7.251437 7.177770 2.308172 7.766691 24 C 9.301470 7.561523 7.250262 1.377886 6.863525 25 C 10.628109 8.973856 8.577755 2.459862 5.388413 26 C 11.808451 10.036631 9.746807 3.743278 4.831439 27 C 13.042240 11.338141 10.981774 4.881284 3.509001 28 C 13.212295 11.681716 11.180700 5.072601 2.595985 29 C 12.179387 10.793778 10.188031 4.224935 3.509209 30 C 10.851708 9.419295 8.846508 2.838544 4.832665 31 C 14.573350 13.090207 12.553230 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167346 33 H 2.153131 3.226282 2.128805 7.334077 14.511009 34 H 5.897569 4.200333 4.476093 4.094652 11.189400 35 H 7.399923 6.847002 6.547239 5.493372 10.938714 36 H 6.015436 4.867956 4.027128 2.570921 9.722680 37 H 10.054390 8.028681 8.069317 3.351734 7.732558 38 H 11.851663 9.951800 9.798124 4.099835 5.634580 39 H 13.955107 12.179495 11.888636 5.847274 3.488691 40 H 12.497590 11.269316 10.562847 4.858261 3.489141 41 H 10.071930 8.789775 8.115148 2.463269 5.650657 42 H 3.932037 3.305301 2.070214 4.945985 12.132890 43 H 4.146372 2.796715 2.086459 5.128201 12.457062 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629359 4.123021 2.682800 1.561080 0.000000 16 C 5.025361 5.057729 3.890809 2.586368 1.481426 17 C 5.716841 5.738373 4.980423 3.819995 2.454095 18 C 6.261056 5.853367 5.294534 4.365568 2.817836 19 C 5.704938 4.907185 4.481130 3.867746 2.423448 20 C 4.782431 3.852313 3.153297 2.666036 1.471743 21 C 5.471572 4.789665 2.596772 1.469709 1.577363 22 C 6.610539 6.175751 3.881265 2.616002 2.671822 23 C 8.507116 8.406364 6.082139 4.783874 4.869879 24 C 8.797281 8.378395 6.037021 4.829447 4.722908 25 C 10.196237 9.648302 7.316590 6.184804 5.963659 26 C 11.282798 10.874426 8.502466 7.332028 7.178474 27 C 12.574576 12.065842 9.706722 8.583209 8.357163 28 C 12.881176 12.164767 9.877786 8.846276 8.505139 29 C 11.952388 11.092072 8.887284 7.932188 7.518700 30 C 10.587286 9.787413 7.557499 6.560814 6.186083 31 C 14.280098 13.503409 11.240099 10.244278 9.867135 32 H 1.080355 3.137476 4.463971 4.873775 5.391561 33 H 3.152772 1.080372 2.872422 4.072028 4.445597 34 H 5.138624 5.500285 4.171085 2.766558 2.224155 35 H 7.323287 6.900820 6.326378 5.359049 3.800849 36 H 5.939383 4.879087 2.758617 2.181423 2.210490 37 H 9.279951 9.329140 7.023067 5.722471 5.843467 38 H 11.212697 10.992931 8.606606 7.387144 7.346653 39 H 13.428541 13.008432 10.625909 9.478757 9.294081 40 H 12.381013 11.369725 9.269430 8.414284 7.924134 41 H 9.909861 8.972015 6.838752 5.934320 5.485684 42 H 4.145096 2.665502 1.087020 2.177647 2.912374 43 H 3.901951 3.166186 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735153 4.064130 3.638580 2.650384 22 C 3.088369 4.139082 4.661239 4.591741 3.875061 23 C 4.716073 5.576922 6.322554 6.625167 6.135164 24 C 4.820110 5.567357 6.005858 6.185845 5.769724 25 C 6.075332 6.647351 6.897881 7.102179 6.835433 26 C 7.137140 7.689829 8.054220 8.375366 8.134570 27 C 8.345669 8.795405 9.026509 9.347165 9.197921 28 C 8.632300 8.989441 8.994987 9.218580 9.148820 29 C 7.789045 8.126832 7.985767 8.088113 8.024992 30 C 6.479306 6.917543 6.872461 6.948642 6.786152 31 C 9.998280 10.283545 10.205760 10.433490 10.432269 32 H 5.543519 6.153890 6.823968 6.425037 5.615834 33 H 5.554496 6.156366 6.029302 4.912817 3.903056 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477744 4.391171 4.382848 3.706784 2.727241 37 H 5.538703 6.343020 7.178196 7.586841 7.140626 38 H 7.180114 7.801599 8.349877 8.741126 8.442069 39 H 9.202461 9.649244 9.952417 10.335046 10.190206 40 H 8.292383 8.546753 8.225846 8.240659 8.248834 41 H 5.942030 6.362095 6.168125 6.101367 5.931910 42 H 4.316171 5.255657 5.274913 4.260177 2.958736 43 H 4.670120 5.864179 6.283160 5.524254 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101136 4.723534 3.020201 2.507348 1.401436 27 C 7.285840 5.975338 4.404332 3.778571 2.422153 28 C 7.450687 6.306146 5.207822 4.267558 2.792428 29 C 6.488079 5.517788 4.956001 3.765229 2.422362 30 C 5.126159 4.131384 3.775034 2.485999 1.400789 31 C 8.831461 7.726741 6.621630 5.705492 4.230374 32 H 6.296892 7.325055 9.051814 9.462792 10.891220 33 H 5.004970 6.456933 8.791570 8.601667 9.775845 34 H 2.958140 3.053649 4.256826 4.663251 6.006583 35 H 4.883029 5.287799 6.704065 6.300487 7.007211 36 H 1.085502 2.132785 4.487669 3.915026 4.949390 37 H 4.931486 3.482850 1.080120 2.213148 2.946131 38 H 6.298775 4.843964 2.718302 2.735407 2.162881 39 H 8.231346 6.870266 5.065256 4.654263 3.406316 40 H 6.949010 6.155081 5.899675 4.635166 3.406708 41 H 4.468471 3.732835 4.043501 2.677251 2.147342 42 H 2.751397 4.143584 6.476909 6.201944 7.348842 43 H 3.087869 4.117740 6.093370 6.142543 7.422064 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914590 13.233862 13.614323 12.740365 11.365447 33 H 11.060188 12.182103 12.161550 11.015145 9.765901 34 H 6.922400 8.202386 8.661284 7.960881 6.634312 35 H 8.106246 8.962456 8.855193 7.870281 6.884460 36 H 6.273933 7.337932 7.316697 6.226633 4.934845 37 H 2.908708 4.244485 5.284225 5.315806 4.317776 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616919 9.731630 9.749159 8.657169 7.387697 43 H 8.526319 9.742056 9.984980 9.069862 7.752576 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451777 4.168978 0.000000 34 H 10.057366 5.527585 6.131624 0.000000 35 H 9.979648 7.853124 7.020143 4.186051 0.000000 36 H 8.635837 6.862491 4.858607 3.969164 5.131834 37 H 6.626493 9.746355 9.768483 4.951594 7.501965 38 H 4.586214 11.770003 11.276535 6.804437 8.461596 39 H 2.674239 14.047491 13.163661 8.978547 9.868113 40 H 2.674211 13.214409 11.194959 8.584243 8.049020 41 H 4.599807 10.737229 8.879287 6.247422 6.224228 42 H 11.057758 5.194290 2.568195 4.800134 6.248913 43 H 11.347479 4.809824 3.514361 4.755716 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627824 2.240300 0.000000 39 H 8.339359 4.694283 2.459221 0.000000 40 H 6.545354 6.338973 4.959201 4.302043 0.000000 41 H 4.125797 4.793309 4.296658 4.958208 2.482235 42 H 2.485729 7.482177 8.852153 10.702928 8.919370 43 H 3.242412 6.968734 8.564176 10.616264 9.503335 41 42 43 41 H 0.000000 42 H 6.563732 0.000000 43 H 7.116028 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424876600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000016 -0.000013 0.000008 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2658 630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000169 -0.000001069 2 9 0.000000163 0.000001380 -0.000000107 3 9 0.000000168 0.000001208 0.000001029 4 8 0.000000105 0.000000995 -0.000000801 5 1 0.000000190 0.000001222 -0.000000889 6 7 0.000000469 0.000002504 0.000000028 7 7 0.000000268 0.000001970 -0.000000441 8 7 0.000000208 0.000001371 -0.000000079 9 7 -0.000000166 -0.000000779 0.000000020 10 7 -0.000000640 -0.000003625 0.000000634 11 6 0.000000431 0.000002468 -0.000000186 12 6 0.000000393 0.000001953 0.000000461 13 6 0.000000064 0.000001022 0.000000054 14 6 0.000000207 0.000000485 -0.000000247 15 6 0.000000304 0.000001111 0.000000289 16 6 0.000000087 0.000000953 -0.000000135 17 6 0.000000308 0.000001182 0.000000222 18 6 0.000000348 0.000001325 0.000000707 19 6 0.000000399 0.000000981 0.000001192 20 6 0.000000177 0.000001242 0.000000670 21 6 -0.000000014 0.000000280 0.000000066 22 6 -0.000000072 -0.000000248 -0.000000231 23 6 -0.000000165 -0.000000724 -0.000000986 24 6 -0.000000188 -0.000000937 -0.000000399 25 6 -0.000000255 -0.000001557 -0.000000238 26 6 -0.000000307 -0.000001930 -0.000000674 27 6 -0.000000411 -0.000002380 -0.000000323 28 6 -0.000000487 -0.000002636 0.000000277 29 6 -0.000000480 -0.000002311 0.000000721 30 6 -0.000000338 -0.000001901 0.000000342 31 6 -0.000000464 -0.000003262 0.000000240 32 1 0.000000442 0.000002787 -0.000000711 33 1 0.000000402 0.000001881 0.000000819 34 1 0.000000129 0.000000945 -0.000000622 35 1 0.000000203 0.000001128 0.000001071 36 1 0.000000034 0.000000072 0.000000472 37 1 -0.000000249 -0.000001052 -0.000001400 38 1 -0.000000378 -0.000001940 -0.000001025 39 1 -0.000000498 -0.000002848 -0.000000695 40 1 -0.000000399 -0.000002372 0.000001037 41 1 -0.000000251 -0.000001416 0.000000677 42 1 0.000000173 0.000000865 0.000000488 43 1 0.000000160 0.000000754 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000066 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 106 DE= -5.28D-11 DEPred=-1.12D-11 R= 4.73D+00 Trust test= 4.73D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00000 0.00065 0.00205 0.00243 0.00600 Eigenvalues --- 0.00831 0.01121 0.01481 0.01648 0.01778 Eigenvalues --- 0.01800 0.01853 0.01880 0.01978 0.02026 Eigenvalues --- 0.02075 0.02097 0.02143 0.02148 0.02180 Eigenvalues --- 0.02190 0.02205 0.02232 0.02254 0.02292 Eigenvalues --- 0.02473 0.02537 0.02560 0.02670 0.02791 Eigenvalues --- 0.03132 0.03506 0.04276 0.04790 0.05496 Eigenvalues --- 0.05715 0.05851 0.06706 0.06894 0.07350 Eigenvalues --- 0.07626 0.08096 0.08685 0.10014 0.11405 Eigenvalues --- 0.12469 0.13287 0.13910 0.15057 0.15394 Eigenvalues --- 0.15631 0.15916 0.15964 0.16003 0.16064 Eigenvalues --- 0.16132 0.17294 0.17985 0.19317 0.20859 Eigenvalues --- 0.21296 0.21942 0.22365 0.22959 0.23025 Eigenvalues --- 0.23517 0.24085 0.24142 0.24786 0.25165 Eigenvalues --- 0.25649 0.25985 0.26393 0.27681 0.27992 Eigenvalues --- 0.29483 0.30859 0.31452 0.31700 0.32327 Eigenvalues --- 0.33159 0.34056 0.34477 0.34670 0.34998 Eigenvalues --- 0.35082 0.35272 0.35330 0.35429 0.35453 Eigenvalues --- 0.35514 0.35687 0.35789 0.35951 0.36093 Eigenvalues --- 0.36810 0.37972 0.39389 0.39796 0.41709 Eigenvalues --- 0.42394 0.43229 0.45765 0.45902 0.46443 Eigenvalues --- 0.47493 0.47842 0.48722 0.49390 0.50993 Eigenvalues --- 0.52027 0.52048 0.52529 0.53363 0.53791 Eigenvalues --- 0.55804 0.56964 0.59125 0.60768 0.63011 Eigenvalues --- 0.67241 0.70347 1.29505 Eigenvalue 1 is 1.63D-06 Eigenvector: D87 D88 D85 D86 D92 1 0.50456 0.49087 0.48217 0.46848 0.06641 D83 D99 D90 D25 D24 1 0.06340 -0.05510 0.05278 0.04982 0.04911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.41632059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18856 0.81144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98079 R26 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 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1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 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0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.613344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649401 5.299945 7.297998 2 9 0 -1.111987 7.918980 3.843914 3 9 0 3.888006 9.620492 3.884604 4 8 0 3.115857 5.624278 4.903876 5 1 0 3.257159 5.387582 3.965593 6 7 0 5.254053 7.458869 0.949409 7 7 0 4.347830 6.054546 2.457123 8 7 0 4.950356 7.089370 3.081315 9 7 0 2.054750 7.542579 8.479398 10 7 0 -0.391116 9.414558 15.446008 11 6 0 4.553210 6.322045 1.180071 12 6 0 5.482183 7.915838 2.169060 13 6 0 4.939617 7.173868 4.533773 14 6 0 3.540230 6.926823 5.063324 15 6 0 2.419414 8.004963 4.927826 16 6 0 1.063704 7.508209 4.596299 17 6 0 0.116914 8.358452 4.155738 18 6 0 0.344839 9.789833 4.256579 19 6 0 1.632309 10.179304 4.202695 20 6 0 2.658051 9.344001 4.365637 21 6 0 3.076234 7.577521 6.296752 22 6 0 2.297399 6.917379 7.365225 23 6 0 1.011314 5.521749 8.873284 24 6 0 1.324778 6.764745 9.351570 25 6 0 0.953791 7.318427 10.667677 26 6 0 0.291705 6.537801 11.624905 27 6 0 -0.057383 7.072017 12.854828 28 6 0 0.257859 8.405335 13.143957 29 6 0 0.922100 9.194933 12.199198 30 6 0 1.265529 8.649973 10.971013 31 6 0 -0.101661 8.964308 14.419098 32 1 0 4.184413 5.675252 0.397247 33 1 0 6.010499 8.819328 2.436995 34 1 0 0.834944 6.457417 4.724306 35 1 0 -0.487063 10.425603 4.554534 36 1 0 3.703382 8.371766 6.689401 37 1 0 0.448429 4.732497 9.349624 38 1 0 0.048517 5.501945 11.415292 39 1 0 -0.569296 6.464427 13.592378 40 1 0 1.163882 10.226376 12.429879 41 1 0 1.779413 9.252096 10.231382 42 1 0 5.326231 8.148722 4.819785 43 1 0 5.585203 6.391849 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139582 0.000000 3 F 5.943883 5.281735 0.000000 4 O 2.826218 4.925834 4.195813 0.000000 5 H 3.701013 5.050962 4.280427 0.977940 0.000000 6 N 7.613085 7.008305 3.892823 4.855453 4.168355 7 N 5.593301 5.933709 3.868476 2.772993 1.977343 8 N 5.646128 6.166183 2.860147 2.972138 2.558308 9 N 2.566987 5.626509 5.365694 4.194064 5.144340 10 N 9.353278 11.720281 12.329613 11.738894 12.701432 11 C 6.848783 6.460706 4.317029 4.052109 3.211246 12 C 6.916584 6.803545 2.896608 4.281351 3.817111 13 C 4.688076 6.136205 2.741035 2.421633 2.518792 14 C 3.348991 4.910647 2.960773 1.379180 1.911650 15 C 3.678010 3.695003 2.419713 2.480577 2.911768 16 C 3.538170 2.338472 3.597906 2.802700 3.115460 17 C 4.645082 1.341853 3.985899 4.126630 4.327050 18 C 5.577743 2.406809 3.566662 5.044738 5.286407 19 C 5.778351 3.573367 2.345553 4.841572 5.065269 20 C 5.096127 4.063996 1.349307 3.786241 4.021469 21 C 2.868048 4.865614 3.263611 2.399339 3.203571 22 C 1.743707 5.002673 4.685250 2.898313 3.849534 23 C 1.714024 5.962355 7.068378 4.493975 5.398820 24 C 2.543261 6.132239 6.679307 4.928551 5.885527 25 C 3.989095 7.154847 7.740749 6.384831 7.345175 26 C 4.700825 8.026321 9.074615 7.347285 8.293491 27 C 6.077147 9.111866 10.125499 8.682341 9.635456 28 C 6.764249 9.412960 10.019491 9.154308 10.116571 29 C 6.302512 8.693465 8.837996 8.413315 9.366999 30 C 4.986089 7.548673 7.618168 7.027708 7.980332 31 C 8.197795 10.674642 11.283775 10.585257 11.547745 32 H 7.361217 6.705646 5.273939 4.631859 3.698060 33 H 7.418531 7.315727 2.691173 4.967172 4.657722 34 H 2.937171 2.588783 4.475637 2.434939 2.754509 35 H 6.193824 2.679304 4.498693 6.012969 6.304579 36 H 3.745039 5.611559 3.075758 3.328960 4.064923 37 H 2.444074 6.549917 8.098742 5.260715 6.107855 38 H 4.422188 8.032097 9.402945 7.198755 8.112120 39 H 6.774795 9.871311 11.138634 9.475034 10.415198 40 H 7.130333 9.177279 8.989420 9.034945 9.971954 41 H 4.923530 7.137026 6.698020 6.582512 7.508549 42 H 5.270308 6.515808 2.260345 3.356432 3.554517 43 H 4.715030 6.956380 3.797843 2.586179 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613641 6.142412 0.000000 10 N 15.679415 14.228789 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411909 12 C 1.322275 2.198669 1.340933 7.190757 14.595176 13 C 3.609399 2.432194 1.454953 4.901669 12.349667 14 C 4.488269 2.864501 2.437875 3.775628 11.377366 15 C 4.915405 3.691516 3.263982 3.600061 10.978078 16 C 5.555292 4.180274 4.192453 4.007718 11.111564 17 C 6.122091 5.108221 5.111469 4.807795 11.350932 18 C 6.361695 5.763189 5.466675 5.079975 11.219883 19 C 5.576887 5.237814 4.670612 5.041920 11.449505 20 C 4.686531 4.161525 3.462298 4.531238 11.492477 21 C 5.775037 4.321939 3.753619 2.410102 9.955206 22 C 7.085034 5.388711 5.041789 1.300436 8.874857 23 C 9.194622 7.251437 7.177770 2.308172 7.766690 24 C 9.301470 7.561523 7.250262 1.377886 6.863525 25 C 10.628110 8.973856 8.577755 2.459862 5.388413 26 C 11.808450 10.036629 9.746804 3.743278 4.831439 27 C 13.042240 11.338140 10.981771 4.881284 3.509001 28 C 13.212296 11.681716 11.180700 5.072601 2.595985 29 C 12.179388 10.793780 10.188033 4.224936 3.509209 30 C 10.851710 9.419296 8.846511 2.838545 4.832665 31 C 14.573351 13.090207 12.553230 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167347 33 H 2.153131 3.226282 2.128805 7.334076 14.511010 34 H 5.897566 4.200332 4.476092 4.094657 11.189406 35 H 7.399923 6.847004 6.547240 5.493378 10.938722 36 H 6.015436 4.867956 4.027128 2.570920 9.722680 37 H 10.054390 8.028681 8.069318 3.351734 7.732556 38 H 11.851662 9.951797 9.798118 4.099834 5.634580 39 H 13.955106 12.179493 11.888631 5.847273 3.488691 40 H 12.497592 11.269319 10.562852 4.858263 3.489141 41 H 10.071932 8.789778 8.115154 2.463272 5.650656 42 H 3.932038 3.305301 2.070214 4.945984 12.132890 43 H 4.146372 2.796715 2.086459 5.128199 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622995 1.516489 0.000000 15 C 4.629359 4.123020 2.682801 1.561081 0.000000 16 C 5.025360 5.057727 3.890808 2.586368 1.481426 17 C 5.716841 5.738372 4.980423 3.819996 2.454094 18 C 6.261058 5.853367 5.294535 4.365569 2.817836 19 C 5.704942 4.907187 4.481131 3.867748 2.423449 20 C 4.782434 3.852314 3.153298 2.666037 1.471743 21 C 5.471571 4.789665 2.596772 1.469709 1.577364 22 C 6.610539 6.175751 3.881265 2.616002 2.671823 23 C 8.507116 8.406364 6.082139 4.783874 4.869880 24 C 8.797281 8.378394 6.037020 4.829447 4.722910 25 C 10.196237 9.648302 7.316589 6.184803 5.963662 26 C 11.282798 10.874423 8.502460 7.332026 7.178480 27 C 12.574577 12.065839 9.706716 8.583207 8.357169 28 C 12.881176 12.164767 9.877785 8.846276 8.505141 29 C 11.952389 11.092075 8.887288 7.932190 7.518698 30 C 10.587286 9.787416 7.557504 6.560816 6.186080 31 C 14.280098 13.503409 11.240098 10.244278 9.867137 32 H 1.080355 3.137476 4.463971 4.873774 5.391561 33 H 3.152772 1.080372 2.872422 4.072028 4.445596 34 H 5.138621 5.500283 4.171084 2.766559 2.224155 35 H 7.323288 6.900820 6.326379 5.359051 3.800850 36 H 5.939383 4.879087 2.758617 2.181423 2.210490 37 H 9.279951 9.329139 7.023068 5.722471 5.843467 38 H 11.212697 10.992926 8.606596 7.387141 7.346664 39 H 13.428541 13.008428 10.625900 9.478755 9.294089 40 H 12.381014 11.369729 9.269437 8.414287 7.924130 41 H 9.909862 8.972020 6.838762 5.934324 5.485676 42 H 4.145096 2.665502 1.087020 2.177647 2.912374 43 H 3.901950 3.166186 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759164 2.369415 1.346169 0.000000 20 C 2.442392 2.733631 2.358307 1.332827 0.000000 21 C 2.635644 3.735153 4.064130 3.638580 2.650383 22 C 3.088370 4.139083 4.661240 4.591741 3.875059 23 C 4.716075 5.576924 6.322555 6.625168 6.135163 24 C 4.820114 5.567361 6.005862 6.185847 5.769723 25 C 6.075337 6.647357 6.897887 7.102182 6.835433 26 C 7.137155 7.689849 8.054239 8.375378 8.134576 27 C 8.345682 8.795423 9.026527 9.347175 9.197927 28 C 8.632304 8.989446 8.994992 9.218581 9.148820 29 C 7.789041 8.126824 7.985758 8.088105 8.024987 30 C 6.479300 6.917533 6.872450 6.948633 6.786146 31 C 9.998284 10.283549 10.205765 10.433492 10.432270 32 H 5.543518 6.153891 6.823969 6.425041 5.615837 33 H 5.554494 6.156365 6.029301 4.912818 3.903057 34 H 1.082996 2.110160 3.400584 3.841915 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331259 36 H 3.477744 4.391170 4.382847 3.706783 2.727239 37 H 5.538703 6.343020 7.178195 7.586840 7.140625 38 H 7.180137 7.801630 8.349908 8.741146 8.442079 39 H 9.202478 9.649269 9.952443 10.335063 10.190214 40 H 8.292373 8.546735 8.225827 8.240642 8.248825 41 H 5.942015 6.362071 6.168098 6.101345 5.931898 42 H 4.316171 5.255656 5.274913 4.260178 2.958737 43 H 4.670120 5.864179 6.283161 5.524255 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101135 4.723534 3.020202 2.507348 1.401436 27 C 7.285840 5.975338 4.404332 3.778571 2.422153 28 C 7.450687 6.306147 5.207822 4.267558 2.792428 29 C 6.488081 5.517789 4.956001 3.765229 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831461 7.726742 6.621629 5.705492 4.230374 32 H 6.296892 7.325054 9.051814 9.462791 10.891220 33 H 5.004970 6.456932 8.791570 8.601666 9.775844 34 H 2.958141 3.053651 4.256829 4.663256 6.006589 35 H 4.883030 5.287802 6.704068 6.300493 7.007219 36 H 1.085502 2.132784 4.487669 3.915025 4.949389 37 H 4.931485 3.482849 1.080120 2.213148 2.946131 38 H 6.298773 4.843962 2.718304 2.735407 2.162882 39 H 8.231345 6.870266 5.065256 4.654262 3.406316 40 H 6.949013 6.155083 5.899674 4.635166 3.406708 41 H 4.468474 3.732837 4.043500 2.677252 2.147343 42 H 2.751397 4.143584 6.476908 6.201943 7.348840 43 H 3.087869 4.117740 6.093370 6.142541 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722540 32 H 11.914592 13.233863 13.614324 12.740365 11.365447 33 H 11.060184 12.182099 12.161550 11.015148 9.765904 34 H 6.922416 8.202400 8.661289 7.960879 6.634308 35 H 8.106272 8.962480 8.855201 7.870272 6.884449 36 H 6.273929 7.337929 7.316697 6.226636 4.934848 37 H 2.908709 4.244485 5.284223 5.315804 4.317774 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616912 9.731624 9.749158 8.657174 7.387703 43 H 8.526308 9.742047 9.984978 9.069869 7.752583 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057371 5.527583 6.131622 0.000000 35 H 9.979656 7.853125 7.020143 4.186052 0.000000 36 H 8.635837 6.862491 4.858606 3.969165 5.131836 37 H 6.626491 9.746354 9.768483 4.951596 7.501966 38 H 4.586214 11.770004 11.276528 6.804461 8.461635 39 H 2.674239 14.047492 13.163656 8.978565 9.868146 40 H 2.674211 13.214408 11.194964 8.584236 8.048998 41 H 4.599807 10.737228 8.879293 6.247410 6.224198 42 H 11.057757 5.194290 2.568195 4.800134 6.248915 43 H 11.347477 4.809824 3.514361 4.755717 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627818 2.240305 0.000000 39 H 8.339354 4.694284 2.459221 0.000000 40 H 6.545360 6.338970 4.959201 4.302043 0.000000 41 H 4.125805 4.793306 4.296659 4.958208 2.482235 42 H 2.485729 7.482177 8.852141 10.702919 8.919379 43 H 3.242412 6.968735 8.564157 10.616250 9.503347 41 42 43 41 H 0.000000 42 H 6.563744 0.000000 43 H 7.116044 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423254494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000024 0.000018 -0.000012 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2609 2482. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3186 3143. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000000124 -0.000001042 2 9 0.000000302 0.000001435 -0.000000115 3 9 0.000000444 0.000001215 0.000000976 4 8 0.000000116 0.000000956 -0.000000612 5 1 0.000000201 0.000001172 -0.000001116 6 7 0.000000360 0.000002414 0.000000418 7 7 0.000000227 0.000001869 -0.000000465 8 7 0.000000245 0.000001645 0.000000206 9 7 -0.000000060 -0.000000758 -0.000000119 10 7 -0.000000587 -0.000003690 0.000000498 11 6 0.000000494 0.000002516 -0.000000514 12 6 0.000000451 0.000001952 0.000000250 13 6 0.000000125 0.000000884 0.000000024 14 6 0.000000020 0.000000776 -0.000000258 15 6 0.000000174 0.000000768 0.000000419 16 6 0.000000116 0.000000996 -0.000000140 17 6 0.000000271 0.000001211 0.000000177 18 6 0.000000312 0.000001250 0.000000823 19 6 0.000000079 0.000000975 0.000001114 20 6 0.000000286 0.000001271 0.000000684 21 6 -0.000000010 0.000000293 -0.000000001 22 6 -0.000000107 -0.000000186 -0.000000198 23 6 -0.000000216 -0.000000782 -0.000000963 24 6 -0.000000258 -0.000001068 -0.000000458 25 6 -0.000000302 -0.000001640 -0.000000179 26 6 -0.000000405 -0.000001929 -0.000000541 27 6 -0.000000403 -0.000002431 -0.000000492 28 6 -0.000000469 -0.000002646 0.000000250 29 6 -0.000000405 -0.000002419 0.000000601 30 6 -0.000000270 -0.000001680 0.000000425 31 6 -0.000000550 -0.000003138 0.000000526 32 1 0.000000453 0.000002780 -0.000000702 33 1 0.000000342 0.000001881 0.000000788 34 1 0.000000135 0.000001004 -0.000000585 35 1 0.000000274 0.000001106 0.000001045 36 1 0.000000049 0.000000082 0.000000483 37 1 -0.000000284 -0.000001019 -0.000001353 38 1 -0.000000402 -0.000001954 -0.000001115 39 1 -0.000000553 -0.000002827 -0.000000681 40 1 -0.000000352 -0.000002359 0.000001078 41 1 -0.000000195 -0.000001439 0.000000653 42 1 0.000000155 0.000000903 0.000000459 43 1 0.000000168 0.000000733 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001072 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 0.000000048 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 107 DE= 2.64D-11 DEPred=-1.61D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00001 0.00045 0.00198 0.00255 0.00630 Eigenvalues --- 0.00910 0.01031 0.01345 0.01598 0.01739 Eigenvalues --- 0.01794 0.01843 0.01863 0.01970 0.02028 Eigenvalues --- 0.02081 0.02100 0.02119 0.02144 0.02159 Eigenvalues --- 0.02180 0.02196 0.02206 0.02255 0.02350 Eigenvalues --- 0.02513 0.02533 0.02589 0.02648 0.02818 Eigenvalues --- 0.03168 0.03390 0.03944 0.04853 0.05591 Eigenvalues --- 0.05733 0.05739 0.06403 0.06735 0.07291 Eigenvalues --- 0.07473 0.07719 0.08863 0.09609 0.10441 Eigenvalues --- 0.11657 0.13130 0.13818 0.15053 0.15238 Eigenvalues --- 0.15580 0.15920 0.15971 0.15985 0.15991 Eigenvalues --- 0.16085 0.17084 0.17745 0.18563 0.20822 Eigenvalues --- 0.21642 0.21904 0.22555 0.22687 0.23234 Eigenvalues --- 0.23500 0.23892 0.24023 0.24320 0.24691 Eigenvalues --- 0.24795 0.25673 0.26143 0.27470 0.27877 Eigenvalues --- 0.29405 0.30202 0.31047 0.31597 0.32088 Eigenvalues --- 0.33042 0.33205 0.34113 0.34446 0.34962 Eigenvalues --- 0.35001 0.35023 0.35269 0.35422 0.35427 Eigenvalues --- 0.35445 0.35543 0.35692 0.35943 0.36092 Eigenvalues --- 0.36285 0.37220 0.39015 0.39539 0.40870 Eigenvalues --- 0.42514 0.43296 0.45204 0.45821 0.45983 Eigenvalues --- 0.46184 0.47267 0.48341 0.48910 0.49483 Eigenvalues --- 0.50025 0.51572 0.52055 0.52697 0.53539 Eigenvalues --- 0.54173 0.56122 0.56966 0.59224 0.60873 Eigenvalues --- 0.63339 0.66432 1.29527 Eigenvalue 1 is 1.42D-05 Eigenvector: D88 D87 D86 D85 D21 1 0.47971 0.46873 0.46281 0.45183 0.11323 D20 D24 D23 D22 D25 1 0.11323 0.10466 0.10466 0.10384 0.09526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.20398300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88469 0.11531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 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0.01118 D91 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D92 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D93 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00353 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13405 -0.00000 0.00000 0.00000 0.00000 3.13406 D100 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.990620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649446 5.299932 7.298010 2 9 0 -1.111998 7.918987 3.843962 3 9 0 3.887993 9.620483 3.884561 4 8 0 3.115864 5.624284 4.903871 5 1 0 3.257153 5.387595 3.965583 6 7 0 5.254071 7.458840 0.949400 7 7 0 4.347789 6.054565 2.457122 8 7 0 4.950351 7.089371 3.081308 9 7 0 2.054753 7.542582 8.479395 10 7 0 -0.391154 9.414557 15.445993 11 6 0 4.553185 6.322044 1.180069 12 6 0 5.482214 7.915810 2.169047 13 6 0 4.939617 7.173880 4.533766 14 6 0 3.540233 6.926828 5.063320 15 6 0 2.419418 8.004967 4.927830 16 6 0 1.063703 7.508213 4.596317 17 6 0 0.116907 8.358458 4.155772 18 6 0 0.344835 9.789840 4.256611 19 6 0 1.632305 10.179303 4.202705 20 6 0 2.658050 9.344002 4.365630 21 6 0 3.076244 7.577526 6.296751 22 6 0 2.297413 6.917380 7.365226 23 6 0 1.011352 5.521736 8.873293 24 6 0 1.324792 6.764741 9.351571 25 6 0 0.953793 7.318425 10.667674 26 6 0 0.291692 6.537802 11.624895 27 6 0 -0.057404 7.072021 12.854815 28 6 0 0.257842 8.405337 13.143947 29 6 0 0.922095 9.194932 12.199194 30 6 0 1.265534 8.649970 10.971012 31 6 0 -0.101688 8.964312 14.419084 32 1 0 4.184366 5.675259 0.397248 33 1 0 6.010561 8.819285 2.436975 34 1 0 0.834946 6.457420 4.724322 35 1 0 -0.487059 10.425611 4.554584 36 1 0 3.703394 8.371769 6.689401 37 1 0 0.448482 4.732477 9.349639 38 1 0 0.048498 5.501949 11.415278 39 1 0 -0.569328 6.464433 13.592360 40 1 0 1.163878 10.226374 12.429876 41 1 0 1.779426 9.252090 10.231386 42 1 0 5.326222 8.148741 4.819769 43 1 0 5.585211 6.391870 4.942426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139598 0.000000 3 F 5.943895 5.281728 0.000000 4 O 2.826214 4.925838 4.195806 0.000000 5 H 3.701010 5.050962 4.280405 0.977941 0.000000 6 N 7.613085 7.008357 3.892819 4.855447 4.168345 7 N 5.593274 5.933689 3.868432 2.772970 1.977319 8 N 5.646117 6.166197 2.860131 2.972130 2.558301 9 N 2.566986 5.626476 5.365719 4.194067 5.144340 10 N 9.353278 11.720216 12.329648 11.738897 12.701433 11 C 6.848767 6.460716 4.316996 4.052093 3.211227 12 C 6.916588 6.803601 2.896625 4.281351 3.817108 13 C 4.688065 6.136209 2.741030 2.421632 2.518796 14 C 3.348986 4.910648 2.960775 1.379179 1.911648 15 C 3.678019 3.695005 2.419714 2.480578 2.911762 16 C 3.538184 2.338472 3.597901 2.802702 3.115456 17 C 4.645096 1.341853 3.985894 4.126633 4.327047 18 C 5.577758 2.406810 3.566661 5.044740 5.286402 19 C 5.778362 3.573364 2.345554 4.841568 5.065256 20 C 5.096139 4.063997 1.349307 3.786238 4.021457 21 C 2.868049 4.865608 3.263629 2.399342 3.203572 22 C 1.743707 5.002659 4.685268 2.898315 3.849534 23 C 1.714024 5.962348 7.068397 4.493974 5.398818 24 C 2.543261 6.132209 6.679331 4.928551 5.885526 25 C 3.989094 7.154803 7.740777 6.384832 7.345174 26 C 4.700825 8.026265 9.074639 7.347287 8.293492 27 C 6.077147 9.111805 10.125526 8.682343 9.635457 28 C 6.764250 9.412901 10.019521 9.154310 10.116570 29 C 6.302512 8.693415 8.838029 8.413316 9.366998 30 C 4.986089 7.548631 7.618201 7.027709 7.980330 31 C 8.197795 10.674579 11.283807 10.585259 11.547745 32 H 7.361196 6.705641 5.273896 4.631840 3.698038 33 H 7.418547 7.315805 2.691230 4.967181 4.657725 34 H 2.937185 2.588784 4.475630 2.434941 2.754505 35 H 6.193837 2.679309 4.498694 6.012969 6.304574 36 H 3.745035 5.611554 3.075791 3.328962 4.064924 37 H 2.444075 6.549918 8.098761 5.260713 6.107854 38 H 4.422188 8.032039 9.402965 7.198759 8.112121 39 H 6.774796 9.871245 11.138659 9.475037 10.415199 40 H 7.130333 9.177230 8.989456 9.034945 9.971952 41 H 4.923529 7.136993 6.698056 6.582511 7.508547 42 H 5.270301 6.515801 2.260341 3.356433 3.554519 43 H 4.715013 6.956387 3.797838 2.586185 2.717103 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181899 6.613620 6.142412 0.000000 10 N 15.679433 14.228770 13.668343 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811019 15.411902 12 C 1.322275 2.198668 1.340933 7.190777 14.595204 13 C 3.609399 2.432196 1.454954 4.901670 12.349674 14 C 4.488275 2.864482 2.437873 3.775629 11.377368 15 C 4.915427 3.691487 3.263982 3.600055 10.978070 16 C 5.555324 4.180247 4.192459 4.007699 11.111536 17 C 6.122139 5.108198 5.111480 4.807766 11.350885 18 C 6.361745 5.763165 5.466685 5.079950 11.219839 19 C 5.576926 5.237783 4.670615 5.041908 11.449487 20 C 4.686554 4.161492 3.462295 4.531241 11.492480 21 C 5.775049 4.321919 3.753618 2.410103 9.955208 22 C 7.085043 5.388689 5.041787 1.300436 8.874857 23 C 9.194625 7.251411 7.177763 2.308172 7.766689 24 C 9.301478 7.561500 7.250259 1.377887 6.863525 25 C 10.628121 8.973834 8.577755 2.459862 5.388413 26 C 11.808460 10.036608 9.746805 3.743279 4.831437 27 C 13.042251 11.338119 10.981773 4.881284 3.508999 28 C 13.212310 11.681696 11.180702 5.072601 2.595985 29 C 12.179404 10.793759 10.188035 4.224935 3.509212 30 C 10.851725 9.419275 8.846512 2.838544 4.832667 31 C 14.573366 13.090187 12.553233 6.476995 1.158039 32 H 2.151813 2.100872 3.128997 8.564067 16.167327 33 H 2.153130 3.226282 2.128806 7.334114 14.511060 34 H 5.897588 4.200304 4.476094 4.094640 11.189379 35 H 7.399977 6.846981 6.547249 5.493342 10.938657 36 H 6.015451 4.867942 4.027130 2.570923 9.722687 37 H 10.054390 8.028655 8.069309 3.351734 7.732554 38 H 11.851668 9.951776 9.798119 4.099836 5.634577 39 H 13.955116 12.179472 11.888634 5.847274 3.488687 40 H 12.497610 11.269299 10.562854 4.858261 3.489145 41 H 10.071949 8.789757 8.115154 2.463269 5.650659 42 H 3.932038 3.305299 2.070214 4.945988 12.132903 43 H 4.146365 2.796735 2.086460 5.128199 12.457067 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058506 3.623008 1.516488 0.000000 15 C 4.629352 4.123051 2.682796 1.561079 0.000000 16 C 5.025358 5.057768 3.890809 2.586368 1.481428 17 C 5.716847 5.738425 4.980424 3.819996 2.454096 18 C 6.261064 5.853424 5.294533 4.365568 2.817836 19 C 5.704937 4.907236 4.481124 3.867743 2.423446 20 C 4.782422 3.852351 3.153291 2.666036 1.471743 21 C 5.471565 4.789684 2.596768 1.469710 1.577362 22 C 6.610529 6.175767 3.881263 2.616001 2.671821 23 C 8.507101 8.406373 6.082133 4.783871 4.869884 24 C 8.797269 8.378411 6.037019 4.829446 4.722907 25 C 10.196226 9.648322 7.316591 6.184804 5.963657 26 C 11.282786 10.874442 8.502465 7.332028 7.178473 27 C 12.574565 12.065860 9.706722 8.583209 8.357160 28 C 12.881166 12.164790 9.877789 8.846277 8.505133 29 C 11.952380 11.092100 8.887289 7.932190 7.518691 30 C 10.587277 9.787439 7.557504 6.560816 6.186075 31 C 14.280089 13.503434 11.240103 10.244279 9.867128 32 H 1.080355 3.137476 4.463972 4.873762 5.391545 33 H 3.152772 1.080372 2.872423 4.072051 4.445647 34 H 5.138614 5.500312 4.171085 2.766557 2.224156 35 H 7.323297 6.900878 6.326373 5.359046 3.800847 36 H 5.939381 4.879108 2.758613 2.181425 2.210491 37 H 9.279935 9.329146 7.023061 5.722468 5.843473 38 H 11.212683 10.992943 8.606603 7.387142 7.346656 39 H 13.428528 13.008448 10.625908 9.478756 9.294080 40 H 12.381007 11.369755 9.269438 8.414286 7.924122 41 H 9.909855 8.972044 6.838759 5.934323 5.485673 42 H 4.145095 2.665504 1.087021 2.177646 2.912362 43 H 3.901959 3.166170 1.093314 2.117246 3.553103 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759159 2.369412 1.346167 0.000000 20 C 2.442392 2.733632 2.358309 1.332826 0.000000 21 C 2.635640 3.735146 4.064123 3.638575 2.650388 22 C 3.088362 4.139070 4.661230 4.591736 3.875065 23 C 4.716074 5.576919 6.322555 6.625172 6.135174 24 C 4.820100 5.567338 6.005844 6.185840 5.769730 25 C 6.075316 6.647324 6.897858 7.102170 6.835438 26 C 7.137129 7.689808 8.054203 8.375361 8.134577 27 C 8.345653 8.795377 9.026486 9.347156 9.197927 28 C 8.632278 8.989402 8.994952 9.218563 9.148822 29 C 7.789018 8.126786 7.985723 8.088091 8.024992 30 C 6.479281 6.917501 6.872421 6.948623 6.786152 31 C 9.998255 10.283503 10.205721 10.433472 10.432270 32 H 5.543504 6.153882 6.823961 6.425024 5.615814 33 H 5.554554 6.156442 6.029387 4.912899 3.903123 34 H 1.082996 2.110160 3.400586 3.841911 3.432888 35 H 3.304212 2.190194 1.088596 2.162450 3.331260 36 H 3.477743 4.391166 4.382843 3.706783 2.727250 37 H 5.538707 6.343023 7.178203 7.586849 7.140638 38 H 7.180109 7.801587 8.349871 8.741127 8.442078 39 H 9.202448 9.649220 9.952398 10.335040 10.190213 40 H 8.292350 8.546699 8.225792 8.240629 8.248830 41 H 5.942000 6.362046 6.168076 6.101340 5.931907 42 H 4.316164 5.255647 5.274899 4.260161 2.958721 43 H 4.670123 5.864183 6.283159 5.524247 4.197148 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865891 3.587800 2.539922 1.475239 0.000000 26 C 6.101137 4.723535 3.020201 2.507349 1.401436 27 C 7.285841 5.975338 4.404332 3.778572 2.422152 28 C 7.450688 6.306146 5.207822 4.267558 2.792428 29 C 6.488080 5.517788 4.956001 3.765228 2.422362 30 C 5.126160 4.131384 3.775033 2.485998 1.400789 31 C 8.831462 7.726741 6.621630 5.705493 4.230374 32 H 6.296879 7.325037 9.051791 9.462771 10.891200 33 H 5.005003 6.456963 8.791593 8.601699 9.775883 34 H 2.958138 3.053644 4.256828 4.663242 6.006569 35 H 4.883018 5.287785 6.704064 6.300465 7.007176 36 H 1.085502 2.132785 4.487668 3.915028 4.949393 37 H 4.931487 3.482850 1.080120 2.213147 2.946129 38 H 6.298776 4.843964 2.718302 2.735408 2.162882 39 H 8.231347 6.870266 5.065256 4.654263 3.406316 40 H 6.949011 6.155081 5.899675 4.635165 3.406708 41 H 4.468473 3.732834 4.043500 2.677251 2.147342 42 H 2.751393 4.143584 6.476906 6.201946 7.348847 43 H 3.087863 4.117735 6.093360 6.142538 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914569 13.233840 13.614303 12.740346 11.365429 33 H 11.060222 12.182140 12.161595 11.015195 9.765948 34 H 6.922391 8.202374 8.661265 7.960858 6.634290 35 H 8.106220 8.962421 8.855142 7.870218 6.884405 36 H 6.273934 7.337934 7.316702 6.226639 4.934851 37 H 2.908707 4.244484 5.284223 5.315804 4.317774 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150271 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616923 9.731635 9.749167 8.657180 7.387707 43 H 8.526314 9.742054 9.984982 9.069867 7.752579 31 32 33 34 35 31 C 0.000000 32 H 15.026643 0.000000 33 H 13.451824 4.168978 0.000000 34 H 10.057345 5.527564 6.131668 0.000000 35 H 9.979592 7.853120 7.020230 4.186054 0.000000 36 H 8.635842 6.862484 4.858643 3.969163 5.131823 37 H 6.626491 9.746331 9.768503 4.951600 7.501971 38 H 4.586215 11.769980 11.276562 6.804434 8.461584 39 H 2.674239 14.047468 13.163696 8.978537 9.868084 40 H 2.674211 13.214391 11.195012 8.584216 8.048944 41 H 4.599807 10.737211 8.879339 6.247397 6.224161 42 H 11.057767 5.194289 2.568201 4.800128 6.248896 43 H 11.347481 4.809838 3.514336 4.755721 7.300271 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627824 2.240299 0.000000 39 H 8.339360 4.694282 2.459221 0.000000 40 H 6.545361 6.338971 4.959201 4.302043 0.000000 41 H 4.125806 4.793307 4.296658 4.958208 2.482235 42 H 2.485726 7.482174 8.852154 10.702932 8.919383 43 H 3.242400 6.968723 8.564168 10.616260 9.503342 41 42 43 41 H 0.000000 42 H 6.563744 0.000000 43 H 7.116035 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278196 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4429807813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000032 -0.000023 0.000015 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2384 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2054 701. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000424 -0.000000316 -0.000001301 2 9 0.000000207 0.000001416 -0.000000138 3 9 0.000000285 0.000001655 0.000000997 4 8 -0.000000334 0.000000258 -0.000000040 5 1 0.000000280 0.000001308 -0.000000935 6 7 0.000000419 0.000002594 0.000000072 7 7 0.000000951 0.000001783 -0.000000729 8 7 0.000000674 0.000002141 -0.000000258 9 7 -0.000000610 -0.000000592 0.000000378 10 7 -0.000000470 -0.000003381 0.000000529 11 6 0.000000343 0.000002609 -0.000000860 12 6 -0.000000166 0.000001732 0.000000737 13 6 0.000000451 0.000000601 -0.000000018 14 6 0.000000512 0.000001771 -0.000000270 15 6 -0.000000952 0.000000215 0.000000033 16 6 0.000000750 0.000001176 0.000000003 17 6 0.000000152 0.000001481 0.000000100 18 6 0.000000089 0.000001016 0.000000928 19 6 0.000000789 0.000001012 0.000001101 20 6 0.000000058 0.000001376 0.000000741 21 6 -0.000000187 -0.000000158 0.000000321 22 6 0.000000464 -0.000000284 -0.000000398 23 6 -0.000000137 -0.000000562 -0.000000943 24 6 0.000000033 -0.000000963 -0.000000229 25 6 -0.000000308 -0.000001425 -0.000000445 26 6 -0.000000142 -0.000001952 -0.000000687 27 6 -0.000000668 -0.000002939 -0.000000473 28 6 -0.000000269 -0.000002353 0.000000095 29 6 -0.000000215 -0.000002151 0.000000378 30 6 -0.000000499 -0.000001897 0.000000281 31 6 -0.000000881 -0.000003624 0.000000842 32 1 0.000000478 0.000002649 -0.000000596 33 1 0.000000306 0.000001711 0.000000906 34 1 0.000000093 0.000000984 -0.000000439 35 1 0.000000187 0.000001084 0.000000956 36 1 0.000000140 0.000000144 0.000000381 37 1 -0.000000255 -0.000001091 -0.000001526 38 1 -0.000000382 -0.000001756 -0.000000938 39 1 -0.000000521 -0.000002804 -0.000000632 40 1 -0.000000343 -0.000002357 0.000001132 41 1 -0.000000141 -0.000001424 0.000000719 42 1 0.000000193 0.000000498 0.000000447 43 1 0.000000049 0.000000819 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003624 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001381 RMS 0.000000219 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 93 94 108 DE= 2.68D-11 DEPred=-6.99D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00005 0.00101 0.00206 0.00290 0.00381 Eigenvalues --- 0.00898 0.01046 0.01174 0.01522 0.01651 Eigenvalues --- 0.01774 0.01841 0.01882 0.01921 0.02012 Eigenvalues --- 0.02043 0.02098 0.02111 0.02137 0.02150 Eigenvalues --- 0.02179 0.02196 0.02206 0.02262 0.02299 Eigenvalues --- 0.02427 0.02498 0.02530 0.02566 0.02724 Eigenvalues --- 0.03085 0.03434 0.03977 0.04409 0.05300 Eigenvalues --- 0.05577 0.05774 0.06020 0.06734 0.07078 Eigenvalues --- 0.07474 0.07649 0.08873 0.09408 0.11127 Eigenvalues --- 0.11857 0.12935 0.13817 0.15173 0.15241 Eigenvalues --- 0.15633 0.15885 0.15959 0.15995 0.15999 Eigenvalues --- 0.16069 0.17139 0.17740 0.18472 0.20541 Eigenvalues --- 0.21515 0.21801 0.22320 0.22617 0.23004 Eigenvalues --- 0.23332 0.23737 0.24126 0.24244 0.24566 Eigenvalues --- 0.24958 0.25656 0.26833 0.27280 0.28017 Eigenvalues --- 0.29486 0.29955 0.31207 0.31567 0.32371 Eigenvalues --- 0.32659 0.33142 0.34209 0.34481 0.34927 Eigenvalues --- 0.35022 0.35186 0.35259 0.35374 0.35423 Eigenvalues --- 0.35448 0.35466 0.35698 0.35946 0.36078 Eigenvalues --- 0.36433 0.37499 0.38507 0.38791 0.41786 Eigenvalues --- 0.42576 0.43041 0.43487 0.45809 0.45926 Eigenvalues --- 0.46151 0.46725 0.48229 0.48576 0.49046 Eigenvalues --- 0.49455 0.51506 0.52103 0.52409 0.53493 Eigenvalues --- 0.54271 0.55682 0.56943 0.59308 0.59890 Eigenvalues --- 0.63428 0.66718 1.29186 Eigenvalue 1 is 5.01D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50461 0.49186 0.48252 0.46977 0.06647 D83 D99 D90 D76 D75 1 0.05782 -0.05500 0.05377 -0.05292 -0.04532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.48457487D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01834 0.82744 0.15422 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 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1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09747 0.00000 -0.00000 0.00000 -0.00000 2.09747 A7 2.27349 -0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94956 0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 -0.00000 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0.00000 0.01118 D91 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D92 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D95 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D96 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D97 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D100 -0.00500 0.00000 -0.00000 0.00000 -0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.652041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649414 5.299937 7.298003 2 9 0 -1.111989 7.918982 3.843929 3 9 0 3.888006 9.620488 3.884598 4 8 0 3.115857 5.624276 4.903874 5 1 0 3.257155 5.387582 3.965589 6 7 0 5.254055 7.458873 0.949407 7 7 0 4.347824 6.054551 2.457117 8 7 0 4.950354 7.089370 3.081312 9 7 0 2.054749 7.542577 8.479396 10 7 0 -0.391122 9.414565 15.446001 11 6 0 4.553207 6.322052 1.180066 12 6 0 5.482186 7.915838 2.169059 13 6 0 4.939617 7.173866 4.533770 14 6 0 3.540231 6.926821 5.063322 15 6 0 2.419416 8.004961 4.927831 16 6 0 1.063704 7.508209 4.596307 17 6 0 0.116913 8.358454 4.155750 18 6 0 0.344840 9.789834 4.256591 19 6 0 1.632310 10.179301 4.202701 20 6 0 2.658053 9.343999 4.365639 21 6 0 3.076238 7.577517 6.296753 22 6 0 2.297403 6.917375 7.365226 23 6 0 1.011323 5.521743 8.873287 24 6 0 1.324780 6.764742 9.351570 25 6 0 0.953789 7.318427 10.667674 26 6 0 0.291702 6.537802 11.624903 27 6 0 -0.057388 7.072021 12.854825 28 6 0 0.257854 8.405339 13.143952 29 6 0 0.922096 9.194935 12.199192 30 6 0 1.265526 8.649974 10.971008 31 6 0 -0.101667 8.964314 14.419092 32 1 0 4.184408 5.675261 0.397240 33 1 0 6.010504 8.819327 2.436996 34 1 0 0.834943 6.457417 4.724317 35 1 0 -0.487059 10.425606 4.554552 36 1 0 3.703389 8.371760 6.689402 37 1 0 0.448441 4.732489 9.349628 38 1 0 0.048514 5.501946 11.415292 39 1 0 -0.569302 6.464431 13.592375 40 1 0 1.163878 10.226378 12.429872 41 1 0 1.779412 9.252095 10.231377 42 1 0 5.326230 8.148719 4.819782 43 1 0 5.585204 6.391846 4.942424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139589 0.000000 3 F 5.943887 5.281735 0.000000 4 O 2.826218 4.925834 4.195813 0.000000 5 H 3.701013 5.050961 4.280423 0.977941 0.000000 6 N 7.613089 7.008315 3.892816 4.855455 4.168358 7 N 5.593303 5.933710 3.868468 2.772995 1.977345 8 N 5.646128 6.166186 2.860142 2.972139 2.558310 9 N 2.566987 5.626496 5.365698 4.194066 5.144341 10 N 9.353279 11.720260 12.329614 11.738895 12.701433 11 C 6.848787 6.460713 4.317021 4.052112 3.211249 12 C 6.916585 6.803554 2.896604 4.281353 3.817114 13 C 4.688073 6.136205 2.741035 2.421633 2.518793 14 C 3.348991 4.910647 2.960774 1.379181 1.911650 15 C 3.678013 3.695004 2.419714 2.480578 2.911768 16 C 3.538175 2.338472 3.597907 2.802701 3.115460 17 C 4.645088 1.341852 3.985899 4.126631 4.327049 18 C 5.577749 2.406809 3.566663 5.044739 5.286406 19 C 5.778354 3.573365 2.345554 4.841570 5.065265 20 C 5.096132 4.063997 1.349307 3.786242 4.021467 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743708 5.002670 4.685254 2.898314 3.849535 23 C 1.714024 5.962352 7.068383 4.493976 5.398821 24 C 2.543261 6.132228 6.679311 4.928552 5.885528 25 C 3.989095 7.154830 7.740752 6.384832 7.345176 26 C 4.700825 8.026304 9.074617 7.347287 8.293493 27 C 6.077147 9.111847 10.125502 8.682342 9.635458 28 C 6.764250 9.412940 10.019493 9.154310 10.116571 29 C 6.302512 8.693445 8.837997 8.413315 9.366999 30 C 4.986089 7.548654 7.618169 7.027709 7.980331 31 C 8.197795 10.674621 11.283777 10.585258 11.547745 32 H 7.361223 6.705653 5.273930 4.631863 3.698063 33 H 7.418531 7.315736 2.691173 4.967174 4.657725 34 H 2.937173 2.588783 4.475638 2.434940 2.754510 35 H 6.193830 2.679306 4.498694 6.012969 6.304577 36 H 3.745038 5.611559 3.075765 3.328960 4.064924 37 H 2.444074 6.549916 8.098746 5.260715 6.107855 38 H 4.422189 8.032083 9.402948 7.198758 8.112123 39 H 6.774796 9.871293 11.138637 9.475036 10.415200 40 H 7.130333 9.177258 8.989421 9.034944 9.971953 41 H 4.923529 7.137008 6.698021 6.582511 7.508548 42 H 5.270306 6.515807 2.260346 3.356432 3.554518 43 H 4.715026 6.956381 3.797843 2.586180 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613642 6.142413 0.000000 10 N 15.679414 14.228789 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411909 12 C 1.322275 2.198669 1.340933 7.190758 14.595175 13 C 3.609399 2.432195 1.454953 4.901671 12.349668 14 C 4.488271 2.864501 2.437875 3.775629 11.377365 15 C 4.915409 3.691516 3.263983 3.600055 10.978070 16 C 5.555300 4.180275 4.192455 4.007709 11.111551 17 C 6.122100 5.108222 5.111471 4.807783 11.350914 18 C 6.361701 5.763188 5.466676 5.079964 11.219865 19 C 5.576888 5.237809 4.670610 5.041913 11.449493 20 C 4.686531 4.161521 3.462296 4.531236 11.492471 21 C 5.775039 4.321939 3.753619 2.410102 9.955204 22 C 7.085037 5.388713 5.041790 1.300436 8.874856 23 C 9.194625 7.251439 7.177771 2.308172 7.766691 24 C 9.301472 7.561525 7.250263 1.377886 6.863525 25 C 10.628111 8.973857 8.577755 2.459861 5.388413 26 C 11.808453 10.036632 9.746806 3.743277 4.831439 27 C 13.042241 11.338142 10.981773 4.881283 3.509001 28 C 13.212296 11.681717 11.180700 5.072600 2.595985 29 C 12.179387 10.793779 10.188033 4.224935 3.509209 30 C 10.851709 9.419295 8.846510 2.838544 4.832665 31 C 14.573350 13.090208 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167347 33 H 2.153130 3.226282 2.128805 7.334077 14.511008 34 H 5.897576 4.200337 4.476096 4.094645 11.189392 35 H 7.399930 6.847003 6.547241 5.493364 10.938696 36 H 6.015436 4.867956 4.027128 2.570922 9.722680 37 H 10.054392 8.028682 8.069318 3.351734 7.732560 38 H 11.851665 9.951801 9.798121 4.099834 5.634580 39 H 13.955109 12.179496 11.888633 5.847273 3.488691 40 H 12.497589 11.269317 10.562850 4.858261 3.489140 41 H 10.071930 8.789776 8.115152 2.463270 5.650656 42 H 3.932036 3.305300 2.070213 4.945985 12.132890 43 H 4.146371 2.796717 2.086459 5.128204 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058515 3.622997 1.516489 0.000000 15 C 4.629362 4.123024 2.682800 1.561081 0.000000 16 C 5.025366 5.057734 3.890809 2.586368 1.481426 17 C 5.716846 5.738379 4.980423 3.819995 2.454095 18 C 6.261060 5.853373 5.294535 4.365568 2.817836 19 C 5.704939 4.907189 4.481129 3.867745 2.423447 20 C 4.782431 3.852315 3.153297 2.666037 1.471744 21 C 5.471573 4.789666 2.596771 1.469709 1.577363 22 C 6.610542 6.175753 3.881265 2.616003 2.671821 23 C 8.507120 8.406366 6.082139 4.783874 4.869879 24 C 8.797284 8.378396 6.037022 4.829448 4.722906 25 C 10.196238 9.648302 7.316591 6.184804 5.963656 26 C 11.282801 10.874424 8.502462 7.332027 7.178475 27 C 12.574579 12.065840 9.706718 8.583208 8.357163 28 C 12.881177 12.164766 9.877786 8.846276 8.505134 29 C 11.952388 11.092073 8.887288 7.932189 7.518691 30 C 10.587285 9.787415 7.557504 6.560815 6.186073 31 C 14.280098 13.503408 11.240100 10.244278 9.867130 32 H 1.080356 3.137476 4.463971 4.873776 5.391564 33 H 3.152772 1.080372 2.872421 4.072029 4.445601 34 H 5.138631 5.500291 4.171085 2.766559 2.224155 35 H 7.323291 6.900826 6.326378 5.359049 3.800849 36 H 5.939383 4.879086 2.758615 2.181423 2.210489 37 H 9.279954 9.329141 7.023067 5.722471 5.843467 38 H 11.212702 10.992929 8.606599 7.387142 7.346660 39 H 13.428544 13.008430 10.625903 9.478756 9.294084 40 H 12.381012 11.369726 9.269437 8.414285 7.924121 41 H 9.909860 8.972018 6.838762 5.934322 5.485668 42 H 4.145095 2.665500 1.087020 2.177646 2.912373 43 H 3.901951 3.166184 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650385 22 C 3.088366 4.139080 4.661238 4.591739 3.875061 23 C 4.716073 5.576922 6.322554 6.625167 6.135165 24 C 4.820107 5.567352 6.005854 6.185842 5.769723 25 C 6.075327 6.647344 6.897874 7.102173 6.835430 26 C 7.137145 7.689836 8.054227 8.375370 8.134573 27 C 8.345671 8.795408 9.026512 9.347166 9.197923 28 C 8.632292 8.989430 8.994976 9.218570 9.148816 29 C 7.789028 8.126807 7.985741 8.088093 8.024982 30 C 6.479288 6.917517 6.872434 6.948622 6.786141 31 C 9.998271 10.283533 10.205748 10.433480 10.432264 32 H 5.543524 6.153896 6.823972 6.425038 5.615834 33 H 5.554501 6.156373 6.029308 4.912822 3.903059 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382848 3.706784 2.727242 37 H 5.538703 6.343020 7.178196 7.586841 7.140627 38 H 7.180129 7.801619 8.349898 8.741139 8.442078 39 H 9.202468 9.649255 9.952429 10.335053 10.190211 40 H 8.292359 8.546718 8.225808 8.240630 8.248819 41 H 5.942002 6.362055 6.168082 6.101335 5.931892 42 H 4.316170 5.255655 5.274912 4.260175 2.958735 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020203 2.507348 1.401436 27 C 7.285839 5.975337 4.404333 3.778571 2.422153 28 C 7.450686 6.306146 5.207823 4.267558 2.792428 29 C 6.488079 5.517788 4.956001 3.765229 2.422362 30 C 5.126159 4.131384 3.775033 2.485999 1.400789 31 C 8.831460 7.726741 6.621630 5.705492 4.230374 32 H 6.296894 7.325057 9.051819 9.462795 10.891222 33 H 5.004970 6.456933 8.791571 8.601667 9.775844 34 H 2.958139 3.053646 4.256824 4.663246 6.006576 35 H 4.883028 5.287797 6.704065 6.300482 7.007201 36 H 1.085502 2.132785 4.487669 3.915027 4.949390 37 H 4.931485 3.482849 1.080120 2.213148 2.946132 38 H 6.298774 4.843963 2.718305 2.735407 2.162881 39 H 8.231344 6.870265 5.065257 4.654262 3.406316 40 H 6.949010 6.155081 5.899674 4.635165 3.406708 41 H 4.468472 3.732835 4.043500 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201944 7.348841 43 H 3.087869 4.117740 6.093370 6.142544 7.422065 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722541 32 H 11.914595 13.233866 13.614325 12.740364 11.365446 33 H 11.060185 12.182100 12.161549 11.015147 9.765903 34 H 6.922404 8.202387 8.661276 7.960865 6.634294 35 H 8.106254 8.962460 8.855178 7.870248 6.884427 36 H 6.273929 7.337929 7.316697 6.226636 4.934849 37 H 2.908712 4.244488 5.284226 5.315806 4.317776 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616914 9.731625 9.749159 8.657174 7.387703 43 H 8.526313 9.742052 9.984983 9.069872 7.752586 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451776 4.168978 0.000000 34 H 10.057357 5.527593 6.131630 0.000000 35 H 9.979632 7.853128 7.020149 4.186052 0.000000 36 H 8.635837 6.862492 4.858606 3.969163 5.131834 37 H 6.626494 9.746360 9.768483 4.951592 7.501966 38 H 4.586214 11.770010 11.276530 6.804450 8.461620 39 H 2.674239 14.047496 13.163657 8.978553 9.868127 40 H 2.674211 13.214406 11.194961 8.584221 8.048973 41 H 4.599808 10.737226 8.879291 6.247396 6.224176 42 H 11.057758 5.194289 2.568193 4.800133 6.248911 43 H 11.347482 4.809826 3.514358 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627819 2.240307 0.000000 39 H 8.339355 4.694287 2.459221 0.000000 40 H 6.545359 6.338973 4.959200 4.302042 0.000000 41 H 4.125805 4.793308 4.296658 4.958208 2.482235 42 H 2.485727 7.482176 8.852143 10.702921 8.919379 43 H 3.242410 6.968734 8.564163 10.616255 9.503349 41 42 43 41 H 0.000000 42 H 6.563743 0.000000 43 H 7.116046 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425109057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000023 0.000017 -0.000011 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2687 1664. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000101 -0.000001004 2 9 0.000000256 0.000001404 -0.000000090 3 9 0.000000224 0.000001197 0.000001009 4 8 0.000000193 0.000001068 -0.000001122 5 1 0.000000152 0.000001267 -0.000000651 6 7 0.000000496 0.000002428 0.000000083 7 7 0.000000212 0.000001956 -0.000000612 8 7 0.000000228 0.000001364 0.000000147 9 7 0.000000086 -0.000000700 -0.000000042 10 7 -0.000000646 -0.000003657 0.000000673 11 6 0.000000337 0.000002294 -0.000000183 12 6 0.000000462 0.000002172 0.000000293 13 6 0.000000113 0.000001096 0.000000093 14 6 -0.000000017 0.000000479 -0.000000039 15 6 0.000000490 0.000001072 0.000000073 16 6 -0.000000027 0.000001071 -0.000000156 17 6 0.000000270 0.000001117 0.000000183 18 6 0.000000218 0.000001231 0.000000836 19 6 0.000000162 0.000001516 0.000000967 20 6 0.000000304 0.000000689 0.000000981 21 6 0.000000169 0.000000374 -0.000000007 22 6 -0.000000120 -0.000000282 -0.000000294 23 6 -0.000000157 -0.000000960 -0.000001001 24 6 -0.000000325 -0.000000998 -0.000000507 25 6 -0.000000304 -0.000001618 -0.000000097 26 6 -0.000000459 -0.000002056 -0.000000624 27 6 -0.000000456 -0.000002639 -0.000000328 28 6 -0.000000456 -0.000002739 0.000000086 29 6 -0.000000274 -0.000002133 0.000000528 30 6 -0.000000225 -0.000001732 0.000000376 31 6 -0.000000554 -0.000003055 0.000000513 32 1 0.000000440 0.000002810 -0.000000693 33 1 0.000000435 0.000001875 0.000000854 34 1 0.000000162 0.000000967 -0.000000653 35 1 0.000000268 0.000001062 0.000001041 36 1 -0.000000041 0.000000031 0.000000454 37 1 -0.000000245 -0.000000911 -0.000001310 38 1 -0.000000406 -0.000001921 -0.000001098 39 1 -0.000000561 -0.000002838 -0.000000707 40 1 -0.000000363 -0.000002360 0.000001062 41 1 -0.000000273 -0.000001452 0.000000735 42 1 0.000000195 0.000000876 0.000000516 43 1 0.000000091 0.000000738 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000070 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 109 DE= -4.73D-11 DEPred=-8.65D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00006 0.00104 0.00208 0.00268 0.00732 Eigenvalues --- 0.00937 0.01069 0.01388 0.01609 0.01736 Eigenvalues --- 0.01788 0.01838 0.01856 0.01984 0.02007 Eigenvalues --- 0.02033 0.02098 0.02103 0.02148 0.02159 Eigenvalues --- 0.02184 0.02197 0.02206 0.02252 0.02363 Eigenvalues --- 0.02468 0.02526 0.02563 0.02679 0.02727 Eigenvalues --- 0.03150 0.03498 0.03897 0.04688 0.05344 Eigenvalues --- 0.05611 0.05802 0.06522 0.06658 0.06845 Eigenvalues --- 0.07446 0.07780 0.08836 0.10014 0.11095 Eigenvalues --- 0.11764 0.13056 0.13674 0.15165 0.15290 Eigenvalues --- 0.15519 0.15903 0.15972 0.15989 0.16017 Eigenvalues --- 0.16071 0.17137 0.17771 0.18340 0.20609 Eigenvalues --- 0.21350 0.21770 0.22464 0.22630 0.22984 Eigenvalues --- 0.23453 0.23877 0.24090 0.24180 0.24605 Eigenvalues --- 0.24908 0.25660 0.26825 0.27310 0.28081 Eigenvalues --- 0.29168 0.29990 0.30931 0.31517 0.32266 Eigenvalues --- 0.32963 0.33175 0.34073 0.34364 0.34637 Eigenvalues --- 0.35004 0.35088 0.35222 0.35418 0.35425 Eigenvalues --- 0.35453 0.35509 0.35699 0.35940 0.36071 Eigenvalues --- 0.36131 0.37346 0.38976 0.39416 0.42318 Eigenvalues --- 0.42522 0.43157 0.45008 0.45798 0.45945 Eigenvalues --- 0.46149 0.46679 0.48107 0.48641 0.49143 Eigenvalues --- 0.49628 0.51577 0.51758 0.52417 0.53221 Eigenvalues --- 0.54202 0.55580 0.56895 0.58707 0.60059 Eigenvalues --- 0.63263 0.66434 1.29092 Eigenvalue 1 is 6.24D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50362 0.49611 0.47817 0.47065 0.06471 D83 D4 D92 D52 D99 1 0.06326 -0.05868 0.05723 -0.04356 -0.04055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.22698546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63927 0.13974 0.22098 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 0.00000 1.97950 A22 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0.00000 -0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.316482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649413 5.299941 7.298002 2 9 0 -1.111991 7.918981 3.843930 3 9 0 3.888002 9.620488 3.884591 4 8 0 3.115859 5.624279 4.903875 5 1 0 3.257158 5.387584 3.965590 6 7 0 5.254057 7.458864 0.949406 7 7 0 4.347822 6.054551 2.457120 8 7 0 4.950355 7.089370 3.081313 9 7 0 2.054752 7.542579 8.479397 10 7 0 -0.391127 9.414560 15.446003 11 6 0 4.553206 6.322046 1.180069 12 6 0 5.482189 7.915833 2.169056 13 6 0 4.939617 7.173870 4.533770 14 6 0 3.540231 6.926824 5.063322 15 6 0 2.419415 8.004963 4.927828 16 6 0 1.063704 7.508209 4.596305 17 6 0 0.116912 8.358453 4.155749 18 6 0 0.344837 9.789834 4.256591 19 6 0 1.632307 10.179301 4.202699 20 6 0 2.658051 9.344000 4.365635 21 6 0 3.076238 7.577521 6.296752 22 6 0 2.297404 6.917379 7.365225 23 6 0 1.011324 5.521746 8.873286 24 6 0 1.324782 6.764744 9.351571 25 6 0 0.953791 7.318427 10.667675 26 6 0 0.291699 6.537803 11.624902 27 6 0 -0.057391 7.072020 12.854824 28 6 0 0.257854 8.405336 13.143954 29 6 0 0.922101 9.194933 12.199197 30 6 0 1.265532 8.649972 10.971013 31 6 0 -0.101669 8.964311 14.419094 32 1 0 4.184404 5.675255 0.397244 33 1 0 6.010511 8.819321 2.436990 34 1 0 0.834945 6.457416 4.724312 35 1 0 -0.487062 10.425604 4.554554 36 1 0 3.703387 8.371766 6.689400 37 1 0 0.448442 4.732493 9.349628 38 1 0 0.048508 5.501948 11.415287 39 1 0 -0.569309 6.464431 13.592372 40 1 0 1.163884 10.226375 12.429879 41 1 0 1.779420 9.252093 10.231384 42 1 0 5.326229 8.148726 4.819781 43 1 0 5.585205 6.391852 4.942426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943886 5.281733 0.000000 4 O 2.826217 4.925835 4.195811 0.000000 5 H 3.701012 5.050963 4.280420 0.977941 0.000000 6 N 7.613086 7.008320 3.892818 4.855453 4.168354 7 N 5.593297 5.933708 3.868464 2.772990 1.977340 8 N 5.646126 6.166188 2.860141 2.972137 2.558308 9 N 2.566987 5.626500 5.365702 4.194065 5.144340 10 N 9.353279 11.720261 12.329623 11.738895 12.701433 11 C 6.848782 6.460712 4.317019 4.052108 3.211244 12 C 6.916585 6.803560 2.896608 4.281352 3.817112 13 C 4.688073 6.136206 2.741034 2.421633 2.518792 14 C 3.348990 4.910648 2.960773 1.379180 1.911650 15 C 3.678012 3.695004 2.419713 2.480577 2.911767 16 C 3.538173 2.338472 3.597905 2.802701 3.115460 17 C 4.645084 1.341852 3.985898 4.126631 4.327051 18 C 5.577745 2.406809 3.566662 5.044739 5.286407 19 C 5.778352 3.573365 2.345554 4.841570 5.065265 20 C 5.096130 4.063997 1.349307 3.786240 4.021466 21 C 2.868048 4.865612 3.263617 2.399340 3.203571 22 C 1.743708 5.002669 4.685256 2.898314 3.849535 23 C 1.714024 5.962351 7.068384 4.493975 5.398819 24 C 2.543261 6.132229 6.679315 4.928551 5.885527 25 C 3.989095 7.154832 7.740757 6.384831 7.345175 26 C 4.700825 8.026302 9.074622 7.347286 8.293491 27 C 6.077147 9.111846 10.125507 8.682341 9.635457 28 C 6.764250 9.412941 10.019500 9.154309 10.116571 29 C 6.302512 8.693450 8.838006 8.413315 9.366999 30 C 4.986089 7.548660 7.618177 7.027709 7.980332 31 C 8.197795 10.674622 11.283785 10.585258 11.547745 32 H 7.361215 6.705650 5.273927 4.631858 3.698058 33 H 7.418534 7.315745 2.691182 4.967175 4.657724 34 H 2.937173 2.588784 4.475635 2.434940 2.754508 35 H 6.193824 2.679306 4.498694 6.012968 6.304578 36 H 3.745038 5.611557 3.075768 3.328960 4.064923 37 H 2.444074 6.549913 8.098747 5.260714 6.107855 38 H 4.422188 8.032077 9.402951 7.198757 8.112120 39 H 6.774796 9.871289 11.138641 9.475035 10.415199 40 H 7.130333 9.177265 8.989431 9.034945 9.971954 41 H 4.923529 7.137017 6.698031 6.582511 7.508549 42 H 5.270306 6.515807 2.260346 3.356432 3.554518 43 H 4.715025 6.956382 3.797842 2.586180 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613638 6.142412 0.000000 10 N 15.679419 14.228787 13.668340 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411909 12 C 1.322275 2.198668 1.340933 7.190761 14.595183 13 C 3.609400 2.432195 1.454953 4.901669 12.349670 14 C 4.488271 2.864498 2.437875 3.775628 11.377367 15 C 4.915411 3.691511 3.263983 3.600059 10.978075 16 C 5.555301 4.180270 4.192455 4.007713 11.111555 17 C 6.122105 5.108219 5.111473 4.807786 11.350916 18 C 6.361709 5.763186 5.466679 5.079966 11.219867 19 C 5.576896 5.237808 4.670612 5.041915 11.449498 20 C 4.686535 4.161518 3.462297 4.531239 11.492477 21 C 5.775040 4.321936 3.753619 2.410103 9.955206 22 C 7.085037 5.388708 5.041789 1.300436 8.874857 23 C 9.194623 7.251433 7.177769 2.308172 7.766690 24 C 9.301472 7.561520 7.250262 1.377887 6.863525 25 C 10.628113 8.973853 8.577755 2.459862 5.388413 26 C 11.808453 10.036627 9.746805 3.743278 4.831439 27 C 13.042243 11.338138 10.981773 4.881284 3.509001 28 C 13.212300 11.681714 11.180701 5.072601 2.595985 29 C 12.179392 10.793777 10.188034 4.224936 3.509210 30 C 10.851713 9.419293 8.846511 2.838545 4.832665 31 C 14.573355 13.090205 12.553232 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167345 33 H 2.153131 3.226282 2.128805 7.334084 14.511020 34 H 5.897573 4.200329 4.476093 4.094652 11.189398 35 H 7.399938 6.847002 6.547243 5.493364 10.938697 36 H 6.015439 4.867954 4.027129 2.570921 9.722682 37 H 10.054391 8.028677 8.069317 3.351734 7.732556 38 H 11.851664 9.951795 9.798119 4.099834 5.634579 39 H 13.955110 12.179491 11.888633 5.847274 3.488690 40 H 12.497595 11.269316 10.562852 4.858262 3.489142 41 H 10.071936 8.789774 8.115153 2.463271 5.650657 42 H 3.932038 3.305300 2.070214 4.945985 12.132893 43 H 4.146371 2.796719 2.086459 5.128200 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058513 3.622999 1.516489 0.000000 15 C 4.629359 4.123027 2.682799 1.561080 0.000000 16 C 5.025363 5.057738 3.890809 2.586368 1.481427 17 C 5.716846 5.738385 4.980424 3.819995 2.454095 18 C 6.261062 5.853381 5.294534 4.365568 2.817836 19 C 5.704941 4.907197 4.481129 3.867745 2.423448 20 C 4.782431 3.852321 3.153296 2.666036 1.471743 21 C 5.471571 4.789669 2.596771 1.469709 1.577363 22 C 6.610539 6.175755 3.881265 2.616002 2.671822 23 C 8.507115 8.406366 6.082138 4.783873 4.869880 24 C 8.797280 8.378398 6.037021 4.829447 4.722909 25 C 10.196236 9.648306 7.316590 6.184804 5.963660 26 C 11.282798 10.874428 8.502462 7.332027 7.178477 27 C 12.574576 12.065844 9.706719 8.583208 8.357165 28 C 12.881176 12.164772 9.877787 8.846276 8.505138 29 C 11.952388 11.092080 8.887288 7.932190 7.518696 30 C 10.587286 9.787421 7.557504 6.560816 6.186078 31 C 14.280098 13.503414 11.240100 10.244279 9.867134 32 H 1.080355 3.137476 4.463971 4.873773 5.391559 33 H 3.152772 1.080372 2.872422 4.072033 4.445607 34 H 5.138623 5.500290 4.171085 2.766558 2.224155 35 H 7.323294 6.900834 6.326377 5.359048 3.800848 36 H 5.939384 4.879091 2.758616 2.181423 2.210490 37 H 9.279949 9.329142 7.023067 5.722470 5.843467 38 H 11.212696 10.992931 8.606599 7.387142 7.346660 39 H 13.428540 13.008433 10.625904 9.478756 9.294086 40 H 12.381014 11.369734 9.269437 8.414286 7.924128 41 H 9.909862 8.972024 6.838761 5.934323 5.485675 42 H 4.145096 2.665503 1.087020 2.177647 2.912372 43 H 3.901952 3.166183 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638578 2.650385 22 C 3.088368 4.139079 4.661236 4.591739 3.875061 23 C 4.716073 5.576920 6.322551 6.625166 6.135165 24 C 4.820109 5.567353 6.005854 6.185843 5.769725 25 C 6.075330 6.647346 6.897875 7.102176 6.835434 26 C 7.137146 7.689835 8.054225 8.375371 8.134575 27 C 8.345672 8.795407 9.026511 9.347167 9.197926 28 C 8.632296 8.989432 8.994978 9.218574 9.148820 29 C 7.789034 8.126812 7.985746 8.088100 8.024988 30 C 6.479294 6.917523 6.872439 6.948629 6.786147 31 C 9.998275 10.283534 10.205749 10.433484 10.432269 32 H 5.543519 6.153894 6.823972 6.425039 5.615832 33 H 5.554508 6.156383 6.029320 4.912835 3.903070 34 H 1.082996 2.110160 3.400585 3.841913 3.432889 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706782 2.727242 37 H 5.538702 6.343018 7.178193 7.586840 7.140627 38 H 7.180127 7.801615 8.349893 8.741137 8.442077 39 H 9.202468 9.649252 9.952425 10.335053 10.190213 40 H 8.292366 8.546725 8.225815 8.240638 8.248827 41 H 5.942011 6.362064 6.168091 6.101344 5.931901 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670120 5.864180 6.283160 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539922 1.475239 0.000000 26 C 6.101135 4.723534 3.020202 2.507349 1.401436 27 C 7.285840 5.975338 4.404332 3.778571 2.422153 28 C 7.450687 6.306147 5.207822 4.267558 2.792428 29 C 6.488080 5.517789 4.956001 3.765229 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831462 7.726742 6.621630 5.705493 4.230375 32 H 6.296891 7.325053 9.051811 9.462789 10.891218 33 H 5.004976 6.456938 8.791575 8.601673 9.775852 34 H 2.958140 3.053650 4.256827 4.663252 6.006583 35 H 4.883025 5.287794 6.704061 6.300480 7.007201 36 H 1.085502 2.132785 4.487669 3.915026 4.949391 37 H 4.931486 3.482850 1.080120 2.213147 2.946130 38 H 6.298774 4.843963 2.718304 2.735408 2.162882 39 H 8.231346 6.870266 5.065256 4.654263 3.406316 40 H 6.949012 6.155082 5.899674 4.635166 3.406708 41 H 4.468474 3.732836 4.043500 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201944 7.348842 43 H 3.087868 4.117738 6.093368 6.142541 7.422062 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914589 13.233860 13.614321 12.740363 11.365445 33 H 11.060193 12.182108 12.161559 11.015157 9.765913 34 H 6.922407 8.202391 8.661282 7.960873 6.634303 35 H 8.106250 8.962456 8.855178 7.870252 6.884432 36 H 6.273931 7.337931 7.316699 6.226637 4.934849 37 H 2.908708 4.244485 5.284223 5.315804 4.317774 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616916 9.731628 9.749161 8.657175 7.387703 43 H 8.526311 9.742051 9.984981 9.069869 7.752582 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451787 4.168978 0.000000 34 H 10.057363 5.527582 6.131633 0.000000 35 H 9.979632 7.853129 7.020162 4.186052 0.000000 36 H 8.635839 6.862491 4.858613 3.969164 5.131830 37 H 6.626491 9.746352 9.768487 4.951595 7.501961 38 H 4.586214 11.770002 11.276536 6.804451 8.461613 39 H 2.674239 14.047490 13.163665 8.978556 9.868121 40 H 2.674212 13.214406 11.194973 8.584230 8.048979 41 H 4.599808 10.737226 8.879302 6.247407 6.224184 42 H 11.057760 5.194290 2.568196 4.800133 6.248910 43 H 11.347480 4.809827 3.514356 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627820 2.240303 0.000000 39 H 8.339356 4.694284 2.459221 0.000000 40 H 6.545360 6.338971 4.959201 4.302043 0.000000 41 H 4.125805 4.793306 4.296658 4.958208 2.482235 42 H 2.485728 7.482177 8.852145 10.702923 8.919380 43 H 3.242409 6.968733 8.564162 10.616255 9.503346 41 42 43 41 H 0.000000 42 H 6.563743 0.000000 43 H 7.116041 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424937092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000002 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2694 1703. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000171 -0.000001009 2 9 0.000000296 0.000001422 -0.000000090 3 9 0.000000302 0.000001351 0.000001056 4 8 0.000000088 0.000000878 -0.000000676 5 1 0.000000176 0.000001228 -0.000000958 6 7 0.000000352 0.000002609 -0.000000010 7 7 0.000000424 0.000001828 -0.000000654 8 7 0.000000068 0.000001195 -0.000000100 9 7 -0.000000265 -0.000000608 -0.000000033 10 7 -0.000000506 -0.000003582 0.000000461 11 6 0.000000438 0.000002449 0.000000056 12 6 0.000000464 0.000002135 0.000000386 13 6 0.000000100 0.000000942 0.000000142 14 6 0.000000243 0.000000726 -0.000000237 15 6 0.000000067 0.000000853 0.000000301 16 6 0.000000197 0.000001004 -0.000000123 17 6 0.000000191 0.000001466 0.000000114 18 6 0.000000179 0.000001012 0.000000797 19 6 0.000000272 0.000001167 0.000001154 20 6 0.000000259 0.000001131 0.000000699 21 6 0.000000036 0.000000151 0.000000055 22 6 0.000000028 -0.000000237 -0.000000275 23 6 -0.000000205 -0.000000750 -0.000000939 24 6 -0.000000186 -0.000001108 -0.000000446 25 6 -0.000000316 -0.000001546 -0.000000202 26 6 -0.000000298 -0.000001979 -0.000000642 27 6 -0.000000484 -0.000002689 -0.000000470 28 6 -0.000000371 -0.000002639 0.000000033 29 6 -0.000000344 -0.000002209 0.000000473 30 6 -0.000000355 -0.000001793 0.000000360 31 6 -0.000000725 -0.000003179 0.000000871 32 1 0.000000474 0.000002786 -0.000000701 33 1 0.000000392 0.000001945 0.000000840 34 1 0.000000118 0.000000960 -0.000000551 35 1 0.000000289 0.000001096 0.000000989 36 1 0.000000051 0.000000089 0.000000456 37 1 -0.000000249 -0.000001048 -0.000001410 38 1 -0.000000364 -0.000001890 -0.000001039 39 1 -0.000000524 -0.000002830 -0.000000629 40 1 -0.000000384 -0.000002359 0.000001092 41 1 -0.000000213 -0.000001417 0.000000669 42 1 0.000000199 0.000000838 0.000000470 43 1 0.000000158 0.000000771 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000081 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 94 102 110 DE= 1.36D-11 DEPred=-6.32D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00002 0.00141 0.00198 0.00319 0.00654 Eigenvalues --- 0.00800 0.00939 0.01374 0.01608 0.01651 Eigenvalues --- 0.01777 0.01834 0.01847 0.01920 0.01988 Eigenvalues --- 0.02037 0.02096 0.02098 0.02144 0.02152 Eigenvalues --- 0.02178 0.02197 0.02206 0.02247 0.02306 Eigenvalues --- 0.02391 0.02534 0.02545 0.02566 0.02690 Eigenvalues --- 0.03077 0.03503 0.04087 0.04589 0.05167 Eigenvalues --- 0.05518 0.05776 0.06346 0.06646 0.06859 Eigenvalues --- 0.07447 0.07749 0.08846 0.10448 0.11652 Eigenvalues --- 0.12280 0.13052 0.13525 0.15048 0.15246 Eigenvalues --- 0.15447 0.15885 0.15952 0.15994 0.16034 Eigenvalues --- 0.16086 0.17169 0.17761 0.18514 0.20679 Eigenvalues --- 0.21479 0.21665 0.22279 0.22651 0.22932 Eigenvalues --- 0.23277 0.23929 0.24115 0.24169 0.24695 Eigenvalues --- 0.25166 0.25630 0.27050 0.27350 0.27856 Eigenvalues --- 0.28900 0.30327 0.31190 0.31452 0.32390 Eigenvalues --- 0.32925 0.33697 0.34274 0.34436 0.34706 Eigenvalues --- 0.34996 0.35146 0.35232 0.35403 0.35442 Eigenvalues --- 0.35469 0.35487 0.35704 0.35946 0.36073 Eigenvalues --- 0.36577 0.37762 0.39310 0.39944 0.40961 Eigenvalues --- 0.42045 0.43007 0.44616 0.45881 0.46149 Eigenvalues --- 0.46634 0.47795 0.48039 0.48925 0.49920 Eigenvalues --- 0.50575 0.51691 0.52090 0.52685 0.53506 Eigenvalues --- 0.54344 0.56832 0.56987 0.60086 0.60371 Eigenvalues --- 0.63297 0.66390 1.28954 Eigenvalue 1 is 1.95D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50724 0.49683 0.48439 0.47398 0.06529 D83 D90 D99 D4 D25 1 0.06100 0.05493 -0.05329 -0.04560 0.04369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.19031875D-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: 0.09527 0.90473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64610 0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 0.00000 -0.00000 0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 -0.00000 -0.00000 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0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.333721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649453 5.299928 7.298011 2 9 0 -1.111992 7.919003 3.843982 3 9 0 3.888008 9.620481 3.884577 4 8 0 3.115866 5.624280 4.903870 5 1 0 3.257153 5.387592 3.965583 6 7 0 5.254041 7.458848 0.949386 7 7 0 4.347791 6.054557 2.457112 8 7 0 4.950349 7.089366 3.081298 9 7 0 2.054771 7.542575 8.479400 10 7 0 -0.391195 9.414567 15.445975 11 6 0 4.553169 6.322044 1.180058 12 6 0 5.482192 7.915816 2.169034 13 6 0 4.939623 7.173869 4.533756 14 6 0 3.540240 6.926824 5.063319 15 6 0 2.419429 8.004965 4.927836 16 6 0 1.063711 7.508218 4.596326 17 6 0 0.116916 8.358467 4.155789 18 6 0 0.344850 9.789849 4.256638 19 6 0 1.632321 10.179308 4.202725 20 6 0 2.658063 9.344002 4.365644 21 6 0 3.076259 7.577519 6.296754 22 6 0 2.297428 6.917373 7.365230 23 6 0 1.011359 5.521734 8.873293 24 6 0 1.324803 6.764737 9.351573 25 6 0 0.953798 7.318422 10.667674 26 6 0 0.291709 6.537796 11.624902 27 6 0 -0.057397 7.072018 12.854817 28 6 0 0.257826 8.405342 13.143938 29 6 0 0.922068 9.194941 12.199180 30 6 0 1.265517 8.649975 10.971003 31 6 0 -0.101718 8.964323 14.419069 32 1 0 4.184348 5.675259 0.397239 33 1 0 6.010533 8.819294 2.436961 34 1 0 0.834952 6.457425 4.724325 35 1 0 -0.487040 10.425620 4.554625 36 1 0 3.703412 8.371760 6.689403 37 1 0 0.448480 4.732481 9.349639 38 1 0 0.048534 5.501936 11.415293 39 1 0 -0.569312 6.464428 13.592365 40 1 0 1.163833 10.226389 12.429854 41 1 0 1.779399 9.252097 10.231372 42 1 0 5.326238 8.148724 4.819763 43 1 0 5.585212 6.391849 4.942409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139596 0.000000 3 F 5.943891 5.281730 0.000000 4 O 2.826213 4.925840 4.195806 0.000000 5 H 3.701008 5.050966 4.280408 0.977940 0.000000 6 N 7.613082 7.008338 3.892820 4.855448 4.168346 7 N 5.593281 5.933700 3.868446 2.772977 1.977326 8 N 5.646120 6.166195 2.860135 2.972133 2.558302 9 N 2.566987 5.626472 5.365711 4.194065 5.144338 10 N 9.353279 11.720175 12.329636 11.738898 12.701433 11 C 6.848768 6.460713 4.317007 4.052097 3.211231 12 C 6.916586 6.803582 2.896618 4.281351 3.817107 13 C 4.688067 6.136209 2.741029 2.421632 2.518792 14 C 3.348987 4.910648 2.960771 1.379180 1.911648 15 C 3.678018 3.695005 2.419712 2.480576 2.911761 16 C 3.538183 2.338471 3.597902 2.802703 3.115458 17 C 4.645094 1.341852 3.985897 4.126634 4.327051 18 C 5.577753 2.406811 3.566663 5.044740 5.286406 19 C 5.778359 3.573364 2.345555 4.841568 5.065260 20 C 5.096136 4.063997 1.349307 3.786238 4.021460 21 C 2.868049 4.865609 3.263623 2.399340 3.203570 22 C 1.743708 5.002659 4.685262 2.898313 3.849532 23 C 1.714024 5.962340 7.068390 4.493972 5.398815 24 C 2.543262 6.132199 6.679322 4.928551 5.885525 25 C 3.989095 7.154786 7.740767 6.384833 7.345174 26 C 4.700826 8.026258 9.074632 7.347287 8.293491 27 C 6.077148 9.111789 10.125517 8.682344 9.635456 28 C 6.764250 9.412869 10.019509 9.154311 10.116570 29 C 6.302513 8.693374 8.838015 8.413317 9.366998 30 C 4.986089 7.548596 7.618187 7.027711 7.980330 31 C 8.197796 10.674540 11.283793 10.585260 11.547744 32 H 7.361197 6.705643 5.273910 4.631844 3.698043 33 H 7.418542 7.315778 2.691209 4.967178 4.657722 34 H 2.937188 2.588785 4.475629 2.434940 2.754503 35 H 6.193826 2.679311 4.498695 6.012966 6.304576 36 H 3.745037 5.611553 3.075781 3.328961 4.064923 37 H 2.444076 6.549905 8.098753 5.260714 6.107853 38 H 4.422190 8.032047 9.402960 7.198758 8.112120 39 H 6.774797 9.871234 11.138651 9.475037 10.415198 40 H 7.130333 9.177179 8.989439 9.034947 9.971952 41 H 4.923528 7.136949 6.698040 6.582513 7.508547 42 H 5.270303 6.515806 2.260343 3.356432 3.554517 43 H 4.715013 6.956384 3.797838 2.586178 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181897 6.613629 6.142415 0.000000 10 N 15.679433 14.228782 13.668354 7.617105 0.000000 11 C 1.355269 1.320832 2.088360 7.811022 15.411905 12 C 1.322275 2.198668 1.340934 7.190775 14.595209 13 C 3.609402 2.432196 1.454954 4.901675 12.349692 14 C 4.488274 2.864490 2.437874 3.775629 11.377373 15 C 4.915417 3.691496 3.263982 3.600054 10.978062 16 C 5.555310 4.180257 4.192458 4.007698 11.111517 17 C 6.122123 5.108211 5.111480 4.807762 11.350852 18 C 6.361732 5.763180 5.466686 5.079940 11.219799 19 C 5.576914 5.237797 4.670615 5.041902 11.449459 20 C 4.686547 4.161505 3.462297 4.531234 11.492463 21 C 5.775046 4.321928 3.753620 2.410103 9.955211 22 C 7.085041 5.388697 5.041789 1.300436 8.874859 23 C 9.194621 7.251418 7.177766 2.308172 7.766689 24 C 9.301476 7.561508 7.250264 1.377887 6.863526 25 C 10.628119 8.973844 8.577761 2.459864 5.388413 26 C 11.808459 10.036617 9.746810 3.743281 4.831436 27 C 13.042250 11.338129 10.981780 4.881286 3.508997 28 C 13.212309 11.681706 11.180711 5.072603 2.595986 29 C 12.179403 10.793770 10.188045 4.224937 3.509213 30 C 10.851724 9.419286 8.846521 2.838546 4.832668 31 C 14.573365 13.090198 12.553242 6.476997 1.158039 32 H 2.151814 2.100871 3.128999 8.564070 16.167328 33 H 2.153131 3.226281 2.128806 7.334107 14.511063 34 H 5.897572 4.200309 4.476090 4.094643 11.189367 35 H 7.399966 6.846995 6.547250 5.493324 10.938598 36 H 6.015451 4.867950 4.027134 2.570924 9.722696 37 H 10.054389 8.028663 8.069314 3.351733 7.732549 38 H 11.851667 9.951784 9.798122 4.099837 5.634576 39 H 13.955115 12.179481 11.888639 5.847276 3.488685 40 H 12.497609 11.269310 10.562865 4.858263 3.489148 41 H 10.071948 8.789768 8.115164 2.463271 5.650661 42 H 3.932042 3.305301 2.070216 4.945993 12.132922 43 H 4.146370 2.796725 2.086459 5.128205 12.457094 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481701 2.537081 0.000000 14 C 4.058509 3.623005 1.516489 0.000000 15 C 4.629352 4.123039 2.682796 1.561077 0.000000 16 C 5.025357 5.057752 3.890810 2.586368 1.481428 17 C 5.716846 5.738408 4.980426 3.819995 2.454096 18 C 6.261067 5.853407 5.294534 4.365566 2.817836 19 C 5.704941 4.907219 4.481126 3.867742 2.423446 20 C 4.782427 3.852339 3.153293 2.666034 1.471743 21 C 5.471568 4.789680 2.596771 1.469709 1.577363 22 C 6.610531 6.175764 3.881266 2.616002 2.671821 23 C 8.507102 8.406371 6.082137 4.783871 4.869880 24 C 8.797271 8.378409 6.037025 4.829448 4.722905 25 C 10.196229 9.648322 7.316601 6.184807 5.963653 26 C 11.282789 10.874442 8.502472 7.332030 7.178473 27 C 12.574568 12.065861 9.706731 8.583212 8.357158 28 C 12.881169 12.164792 9.877802 8.846280 8.505126 29 C 11.952383 11.092102 8.887305 7.932194 7.518682 30 C 10.587281 9.787441 7.557519 6.560819 6.186067 31 C 14.280091 13.503436 11.240118 10.244283 9.867120 32 H 1.080355 3.137476 4.463973 4.873766 5.391547 33 H 3.152772 1.080372 2.872425 4.072045 4.445629 34 H 5.138608 5.500296 4.171083 2.766557 2.224155 35 H 7.323301 6.900861 6.326373 5.359041 3.800844 36 H 5.939385 4.879107 2.758618 2.181425 2.210491 37 H 9.279937 9.329146 7.023066 5.722470 5.843469 38 H 11.212687 10.992942 8.606605 7.387144 7.346659 39 H 13.428531 13.008449 10.625915 9.478759 9.294079 40 H 12.381010 11.369759 9.269457 8.414291 7.924111 41 H 9.909858 8.972047 6.838777 5.934327 5.485661 42 H 4.145099 2.665508 1.087021 2.177647 2.912368 43 H 3.901956 3.166180 1.093314 2.117245 3.553102 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416193 1.452921 0.000000 19 C 2.759159 2.369413 1.346167 0.000000 20 C 2.442392 2.733633 2.358308 1.332826 0.000000 21 C 2.635642 3.735147 4.064121 3.638574 2.650384 22 C 3.088363 4.139070 4.661226 4.591734 3.875061 23 C 4.716069 5.576911 6.322543 6.625164 6.135167 24 C 4.820095 5.567329 6.005829 6.185831 5.769721 25 C 6.075308 6.647309 6.897837 7.102156 6.835428 26 C 7.137127 7.689801 8.054191 8.375354 8.134571 27 C 8.345647 8.795364 9.026466 9.347143 9.197918 28 C 8.632262 8.989376 8.994918 9.218540 9.148807 29 C 7.788998 8.126752 7.985679 8.088061 8.024972 30 C 6.479263 6.917471 6.872383 6.948596 6.786135 31 C 9.998237 10.283471 10.205681 10.433444 10.432253 32 H 5.543505 6.153886 6.823969 6.425031 5.615823 33 H 5.554533 6.156416 6.029359 4.912871 3.903101 34 H 1.082996 2.110159 3.400586 3.841911 3.432888 35 H 3.304209 2.190194 1.088596 2.162451 3.331259 36 H 3.477743 4.391165 4.382838 3.706779 2.727245 37 H 5.538701 6.343011 7.178187 7.586839 7.140629 38 H 7.180116 7.801592 8.349871 8.741128 8.442077 39 H 9.202445 9.649211 9.952383 10.335031 10.190205 40 H 8.292324 8.546656 8.225738 8.240592 8.248807 41 H 5.941975 6.362007 6.168027 6.101306 5.931885 42 H 4.316169 5.255654 5.274906 4.260168 2.958728 43 H 4.670120 5.864181 6.283158 5.524248 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865893 3.587802 2.539922 1.475240 0.000000 26 C 6.101139 4.723536 3.020203 2.507350 1.401436 27 C 7.285843 5.975340 4.404333 3.778573 2.422153 28 C 7.450690 6.306148 5.207822 4.267558 2.792428 29 C 6.488083 5.517790 4.956001 3.765229 2.422362 30 C 5.126163 4.131386 3.775033 2.485999 1.400789 31 C 8.831464 7.726743 6.621630 5.705493 4.230374 32 H 6.296883 7.325040 9.051792 9.462773 10.891202 33 H 5.004995 6.456957 8.791588 8.601694 9.775880 34 H 2.958142 3.053649 4.256827 4.663242 6.006567 35 H 4.883010 5.287774 6.704043 6.300440 7.007143 36 H 1.085501 2.132785 4.487669 3.915029 4.949398 37 H 4.931487 3.482850 1.080119 2.213145 2.946125 38 H 6.298778 4.843965 2.718306 2.735410 2.162882 39 H 8.231349 6.870268 5.065258 4.654264 3.406316 40 H 6.949014 6.155083 5.899674 4.635165 3.406709 41 H 4.468476 3.732836 4.043498 2.677250 2.147342 42 H 2.751397 4.143587 6.476910 6.201952 7.348857 43 H 3.087865 4.117737 6.093364 6.142545 7.422075 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914572 13.233843 13.614304 12.740347 11.365430 33 H 11.060219 12.182138 12.161594 11.015194 9.765947 34 H 6.922394 8.202373 8.661256 7.960845 6.634279 35 H 8.106197 8.962389 8.855091 7.870157 6.884350 36 H 6.273937 7.337939 7.316708 6.226648 4.934859 37 H 2.908704 4.244481 5.284218 5.315799 4.317769 38 H 1.084470 2.132746 3.385525 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874825 3.409113 2.155685 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147219 1.083365 42 H 8.616930 9.731645 9.749182 8.657198 7.387724 43 H 8.526323 9.742067 9.985003 9.069893 7.752602 31 32 33 34 35 31 C 0.000000 32 H 15.026644 0.000000 33 H 13.451824 4.168978 0.000000 34 H 10.057334 5.527559 6.131648 0.000000 35 H 9.979535 7.853130 7.020203 4.186052 0.000000 36 H 8.635849 6.862489 4.858638 3.969166 5.131813 37 H 6.626486 9.746333 9.768500 4.951598 7.501945 38 H 4.586215 11.769984 11.276558 6.804445 8.461575 39 H 2.674240 14.047471 13.163693 8.978539 9.868057 40 H 2.674211 13.214391 11.195014 8.584197 8.048870 41 H 4.599807 10.737212 8.879339 6.247379 6.224095 42 H 11.057784 5.194292 2.568204 4.800131 6.248900 43 H 11.347505 4.809833 3.514350 4.755715 7.300268 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627825 2.240300 0.000000 39 H 8.339363 4.694280 2.459221 0.000000 40 H 6.545372 6.338965 4.959202 4.302043 0.000000 41 H 4.125817 4.793301 4.296658 4.958208 2.482235 42 H 2.485732 7.482180 8.852156 10.702940 8.919406 43 H 3.242407 6.968729 8.564168 10.616270 9.503374 41 42 43 41 H 0.000000 42 H 6.563765 0.000000 43 H 7.116063 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278206 0.0637803 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4432562819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000021 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2912 1766. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000000067 -0.000001145 2 9 -0.000000154 0.000001284 -0.000000211 3 9 0.000000134 0.000001726 0.000000993 4 8 -0.000000433 0.000000563 0.000000316 5 1 0.000000303 0.000001001 -0.000001670 6 7 0.000000338 0.000002787 0.000000315 7 7 0.000000187 0.000001537 0.000000075 8 7 0.000000354 0.000001924 -0.000001265 9 7 -0.000000945 -0.000000545 0.000000169 10 7 -0.000000317 -0.000003463 -0.000000046 11 6 0.000000763 0.000002798 -0.000000528 12 6 0.000000292 0.000001694 0.000001293 13 6 0.000000063 0.000000732 0.000000043 14 6 0.000001243 0.000000939 -0.000000561 15 6 -0.000001403 0.000000652 0.000000690 16 6 0.000000841 0.000000655 -0.000000137 17 6 0.000000735 0.000002557 0.000000292 18 6 0.000000209 0.000000250 0.000000910 19 6 0.000000520 0.000000765 0.000001642 20 6 0.000000303 0.000001874 -0.000000163 21 6 -0.000000407 -0.000000315 0.000000508 22 6 0.000000512 -0.000000160 -0.000000479 23 6 -0.000000375 -0.000000171 -0.000000615 24 6 0.000000249 -0.000001216 -0.000000234 25 6 -0.000000302 -0.000001437 -0.000000556 26 6 0.000000033 -0.000001740 -0.000000770 27 6 -0.000000638 -0.000002407 -0.000000664 28 6 -0.000000192 -0.000002240 0.000000029 29 6 -0.000000527 -0.000002530 0.000000708 30 6 -0.000000536 -0.000002059 0.000000246 31 6 -0.000000954 -0.000003810 0.000001340 32 1 0.000000494 0.000002655 -0.000000641 33 1 0.000000287 0.000001776 0.000000716 34 1 0.000000030 0.000000950 -0.000000376 35 1 0.000000245 0.000001242 0.000000744 36 1 0.000000232 0.000000275 0.000000436 37 1 -0.000000314 -0.000001513 -0.000001580 38 1 -0.000000385 -0.000001884 -0.000000998 39 1 -0.000000520 -0.000002832 -0.000000596 40 1 -0.000000297 -0.000002358 0.000001109 41 1 0.000000059 -0.000001285 0.000000564 42 1 0.000000216 0.000000523 0.000000331 43 1 0.000000322 0.000000874 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001058 RMS 0.000000259 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 69 83 84 86 87 88 93 94 102 111 DE= 6.96D-11 DEPred=-2.33D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00155 0.00234 0.00247 0.00698 Eigenvalues --- 0.00932 0.01095 0.01444 0.01623 0.01744 Eigenvalues --- 0.01753 0.01842 0.01876 0.01980 0.02012 Eigenvalues --- 0.02056 0.02093 0.02138 0.02146 0.02171 Eigenvalues --- 0.02191 0.02197 0.02206 0.02254 0.02316 Eigenvalues --- 0.02438 0.02527 0.02533 0.02674 0.02880 Eigenvalues --- 0.03102 0.03224 0.03949 0.04801 0.05461 Eigenvalues --- 0.05602 0.05786 0.06613 0.06697 0.06965 Eigenvalues --- 0.07367 0.08263 0.09031 0.09964 0.11264 Eigenvalues --- 0.11814 0.13063 0.13728 0.14825 0.15075 Eigenvalues --- 0.15342 0.15881 0.15944 0.15990 0.16001 Eigenvalues --- 0.16121 0.17087 0.17647 0.18658 0.20746 Eigenvalues --- 0.21291 0.21709 0.22189 0.22638 0.22853 Eigenvalues --- 0.23206 0.23894 0.24033 0.24260 0.24639 Eigenvalues --- 0.25256 0.25446 0.25786 0.27392 0.27685 Eigenvalues --- 0.28918 0.30300 0.30652 0.31509 0.31971 Eigenvalues --- 0.32957 0.33232 0.34107 0.34193 0.34709 Eigenvalues --- 0.34956 0.35095 0.35237 0.35407 0.35425 Eigenvalues --- 0.35447 0.35544 0.35698 0.35945 0.36001 Eigenvalues --- 0.36082 0.37387 0.39021 0.39658 0.40602 Eigenvalues --- 0.42323 0.42889 0.44687 0.45867 0.45951 Eigenvalues --- 0.46641 0.47100 0.48299 0.49057 0.50085 Eigenvalues --- 0.50758 0.51310 0.52246 0.52925 0.53841 Eigenvalues --- 0.54607 0.56397 0.56890 0.59049 0.61072 Eigenvalues --- 0.63292 0.66558 1.29082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.74201602D-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=F Rises=F RFO-DIIS coefs: 0.96563 0.03437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00001 0.00001 2.95002 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00001 -0.00001 2.74562 R29 2.54389 -0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 0.00000 0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 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-0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.466537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649378 5.299949 7.297993 2 9 0 -1.111987 7.918964 3.843881 3 9 0 3.888002 9.620500 3.884623 4 8 0 3.115855 5.624279 4.903879 5 1 0 3.257164 5.387579 3.965599 6 7 0 5.254065 7.458877 0.949415 7 7 0 4.347856 6.054538 2.457127 8 7 0 4.950360 7.089373 3.081321 9 7 0 2.054737 7.542580 8.479396 10 7 0 -0.391072 9.414551 15.446027 11 6 0 4.553240 6.322041 1.180077 12 6 0 5.482178 7.915849 2.169068 13 6 0 4.939612 7.173873 4.533779 14 6 0 3.540224 6.926825 5.063325 15 6 0 2.419404 8.004963 4.927823 16 6 0 1.063699 7.508204 4.596287 17 6 0 0.116910 8.358443 4.155713 18 6 0 0.344828 9.789825 4.256550 19 6 0 1.632298 10.179300 4.202680 20 6 0 2.658041 9.344002 4.365637 21 6 0 3.076220 7.577522 6.296750 22 6 0 2.297383 6.917381 7.365222 23 6 0 1.011294 5.521754 8.873279 24 6 0 1.324764 6.764747 9.351569 25 6 0 0.953785 7.318428 10.667678 26 6 0 0.291690 6.537807 11.624905 27 6 0 -0.057386 7.072022 12.854832 28 6 0 0.257878 8.405333 13.143967 29 6 0 0.922128 9.194927 12.199210 30 6 0 1.265544 8.649969 10.971020 31 6 0 -0.101628 8.964304 14.419113 32 1 0 4.184459 5.675239 0.397251 33 1 0 6.010477 8.819349 2.437007 34 1 0 0.834940 6.457413 4.724298 35 1 0 -0.487080 10.425593 4.554494 36 1 0 3.703366 8.371769 6.689400 37 1 0 0.448409 4.732500 9.349616 38 1 0 0.048486 5.501957 11.415289 39 1 0 -0.569305 6.464435 13.592381 40 1 0 1.163926 10.226365 12.429896 41 1 0 1.779436 9.252087 10.231392 42 1 0 5.326221 8.148729 4.819792 43 1 0 5.585200 6.391857 4.942439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139579 0.000000 3 F 5.943879 5.281740 0.000000 4 O 2.826220 4.925832 4.195817 0.000000 5 H 3.701014 5.050961 4.280436 0.977940 0.000000 6 N 7.613092 7.008297 3.892838 4.855459 4.168363 7 N 5.593315 5.933722 3.868500 2.773003 1.977354 8 N 5.646134 6.166179 2.860158 2.972142 2.558312 9 N 2.566988 5.626527 5.365683 4.194064 5.144339 10 N 9.353281 11.720337 12.329597 11.738892 12.701432 11 C 6.848794 6.460713 4.317053 4.052117 3.211255 12 C 6.916586 6.803530 2.896612 4.281352 3.817114 13 C 4.688081 6.136202 2.741035 2.421633 2.518791 14 C 3.348994 4.910647 2.960773 1.379180 1.911649 15 C 3.678008 3.695004 2.419713 2.480579 2.911772 16 C 3.538167 2.338471 3.597909 2.802701 3.115463 17 C 4.645080 1.341853 3.985902 4.126631 4.327052 18 C 5.577743 2.406809 3.566663 5.044740 5.286410 19 C 5.778349 3.573367 2.345553 4.841574 5.065272 20 C 5.096124 4.063998 1.349307 3.786243 4.021475 21 C 2.868049 4.865617 3.263603 2.399337 3.203569 22 C 1.743708 5.002681 4.685242 2.898313 3.849534 23 C 1.714023 5.962364 7.068371 4.493976 5.398821 24 C 2.543262 6.132259 6.679298 4.928551 5.885528 25 C 3.989096 7.154877 7.740736 6.384831 7.345175 26 C 4.700828 8.026347 9.074603 7.347287 8.293494 27 C 6.077150 9.111901 10.125486 8.682342 9.635458 28 C 6.764252 9.413006 10.019475 9.154307 10.116571 29 C 6.302514 8.693517 8.837979 8.413312 9.366998 30 C 4.986090 7.548718 7.618152 7.027706 7.980330 31 C 8.197797 10.674694 11.283759 10.585255 11.547745 32 H 7.361230 6.705662 5.273968 4.631869 3.698071 33 H 7.418527 7.315701 2.691159 4.967169 4.657721 34 H 2.937165 2.588782 4.475642 2.434940 2.754513 35 H 6.193825 2.679304 4.498693 6.012971 6.304581 36 H 3.745040 5.611563 3.075743 3.328957 4.064920 37 H 2.444071 6.549925 8.098735 5.260714 6.107854 38 H 4.422193 8.032113 9.402936 7.198761 8.112125 39 H 6.774799 9.871343 11.138622 9.475036 10.415201 40 H 7.130334 9.177338 8.989402 9.034940 9.971952 41 H 4.923530 7.137076 6.698004 6.582507 7.508547 42 H 5.270313 6.515805 2.260338 3.356432 3.554517 43 H 4.715038 6.956378 3.797840 2.586180 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181890 6.613652 6.142413 0.000000 10 N 15.679413 14.228797 13.668332 7.617100 0.000000 11 C 1.355270 1.320832 2.088356 7.811037 15.411917 12 C 1.322276 2.198668 1.340933 7.190753 14.595165 13 C 3.609401 2.432195 1.454954 4.901667 12.349655 14 C 4.488272 2.864511 2.437877 3.775628 11.377363 15 C 4.915409 3.691534 3.263987 3.600062 10.978084 16 C 5.555293 4.180292 4.192454 4.007726 11.111588 17 C 6.122085 5.108237 5.111467 4.807810 11.350974 18 C 6.361687 5.763205 5.466674 5.079993 11.219928 19 C 5.576883 5.237831 4.670613 5.041929 11.449530 20 C 4.686534 4.161545 3.462303 4.531238 11.492482 21 C 5.775039 4.321949 3.753621 2.410102 9.955203 22 C 7.085038 5.388723 5.041792 1.300437 8.874856 23 C 9.194627 7.251449 7.177774 2.308172 7.766693 24 C 9.301473 7.561535 7.250264 1.377886 6.863526 25 C 10.628112 8.973867 8.577755 2.459861 5.388413 26 C 11.808455 10.036642 9.746807 3.743278 4.831438 27 C 13.042243 11.338152 10.981772 4.881283 3.509001 28 C 13.212296 11.681725 11.180696 5.072599 2.595985 29 C 12.179386 10.793787 10.188027 4.224934 3.509210 30 C 10.851708 9.419304 8.846506 2.838543 4.832665 31 C 14.573349 13.090216 12.553225 6.476993 1.158039 32 H 2.151814 2.100870 3.128995 8.564096 16.167362 33 H 2.153131 3.226281 2.128804 7.334063 14.510986 34 H 5.897570 4.200352 4.476095 4.094662 11.189426 35 H 7.399915 6.847019 6.547240 5.493401 10.938781 36 H 6.015436 4.867963 4.027129 2.570918 9.722672 37 H 10.054394 8.028691 8.069320 3.351734 7.732565 38 H 11.851670 9.951813 9.798126 4.099836 5.634578 39 H 13.955111 12.179506 11.888634 5.847273 3.488690 40 H 12.497586 11.269324 10.562842 4.858260 3.489142 41 H 10.071929 8.789784 8.115147 2.463269 5.650657 42 H 3.932038 3.305301 2.070214 4.945981 12.132874 43 H 4.146374 2.796708 2.086459 5.128196 12.457041 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058519 3.622993 1.516489 0.000000 15 C 4.629372 4.123015 2.682802 1.561083 0.000000 16 C 5.025373 5.057719 3.890808 2.586369 1.481426 17 C 5.716850 5.738358 4.980421 3.819996 2.454095 18 C 6.261066 5.853352 5.294535 4.365571 2.817838 19 C 5.704952 4.907174 4.481132 3.867749 2.423450 20 C 4.782449 3.852309 3.153299 2.666038 1.471743 21 C 5.471578 4.789662 2.596773 1.469709 1.577362 22 C 6.610547 6.175749 3.881267 2.616003 2.671822 23 C 8.507126 8.406363 6.082141 4.783875 4.869879 24 C 8.797291 8.378392 6.037020 4.829448 4.722912 25 C 10.196246 9.648296 7.316585 6.184803 5.963665 26 C 11.282810 10.874420 8.502460 7.332028 7.178483 27 C 12.574587 12.065835 9.706713 8.583208 8.357172 28 C 12.881184 12.164757 9.877776 8.846274 8.505146 29 C 11.952395 11.092062 8.887275 7.932186 7.518704 30 C 10.587293 9.787405 7.557493 6.560812 6.186086 31 C 14.280106 13.503398 11.240087 10.244275 9.867143 32 H 1.080355 3.137474 4.463970 4.873782 5.391578 33 H 3.152770 1.080371 2.872420 4.072020 4.445582 34 H 5.138636 5.500278 4.171085 2.766559 2.224154 35 H 7.323295 6.900805 6.326381 5.359054 3.800852 36 H 5.939386 4.879082 2.758615 2.181421 2.210488 37 H 9.279959 9.329138 7.023069 5.722471 5.843465 38 H 11.212712 10.992929 8.606601 7.387146 7.346666 39 H 13.428552 13.008425 10.625899 9.478756 9.294093 40 H 12.381018 11.369713 9.269421 8.414281 7.924137 41 H 9.909867 8.972007 6.838748 5.934319 5.485683 42 H 4.145095 2.665501 1.087020 2.177646 2.912374 43 H 3.901946 3.166189 1.093314 2.117246 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759163 2.369415 1.346169 0.000000 20 C 2.442392 2.733632 2.358307 1.332827 0.000000 21 C 2.635644 3.735156 4.064136 3.638583 2.650382 22 C 3.088373 4.139090 4.661250 4.591745 3.875058 23 C 4.716078 5.576931 6.322563 6.625170 6.135161 24 C 4.820123 5.567378 6.005880 6.185855 5.769723 25 C 6.075350 6.647381 6.897912 7.102194 6.835434 26 C 7.137166 7.689869 8.054260 8.375388 8.134576 27 C 8.345696 8.795449 9.026555 9.347189 9.197928 28 C 8.632324 8.989481 8.995030 9.218601 9.148823 29 C 7.789063 8.126864 7.985802 8.088129 8.024992 30 C 6.479320 6.917569 6.872489 6.948654 6.786150 31 C 9.998306 10.283589 10.205807 10.433514 10.432274 32 H 5.543538 6.153908 6.823985 6.425058 5.615857 33 H 5.554476 6.156340 6.029274 4.912791 3.903037 34 H 1.082996 2.110159 3.400584 3.841915 3.432890 35 H 3.304212 2.190191 1.088596 2.162451 3.331260 36 H 3.477745 4.391175 4.382856 3.706787 2.727236 37 H 5.538705 6.343026 7.178203 7.586842 7.140622 38 H 7.180144 7.801643 8.349921 8.741151 8.442078 39 H 9.202491 9.649293 9.952467 10.335074 10.190215 40 H 8.292398 8.546781 8.225878 8.240672 8.248831 41 H 5.942038 6.362112 6.168144 6.101372 5.931904 42 H 4.316170 5.255655 5.274914 4.260178 2.958736 43 H 4.670120 5.864179 6.283162 5.524255 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865888 3.587800 2.539924 1.475240 0.000000 26 C 6.101135 4.723535 3.020205 2.507349 1.401436 27 C 7.285839 5.975338 4.404335 3.778572 2.422153 28 C 7.450685 6.306146 5.207825 4.267558 2.792428 29 C 6.488077 5.517788 4.956003 3.765229 2.422363 30 C 5.126158 4.131384 3.775035 2.485999 1.400789 31 C 8.831459 7.726741 6.621633 5.705493 4.230374 32 H 6.296901 7.325066 9.051828 9.462805 10.891234 33 H 5.004959 6.456923 8.791562 8.601655 9.775829 34 H 2.958139 3.053652 4.256830 4.663263 6.006599 35 H 4.883039 5.287814 6.704079 6.300516 7.007252 36 H 1.085502 2.132784 4.487668 3.915024 4.949385 37 H 4.931484 3.482848 1.080120 2.213149 2.946136 38 H 6.298776 4.843966 2.718309 2.735409 2.162882 39 H 8.231345 6.870267 5.065260 4.654263 3.406317 40 H 6.949008 6.155081 5.899677 4.635166 3.406709 41 H 4.468470 3.732835 4.043501 2.677252 2.147343 42 H 2.751397 4.143584 6.476909 6.201940 7.348834 43 H 3.087870 4.117741 6.093373 6.142539 7.422055 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914608 13.233879 13.614338 12.740378 11.365460 33 H 11.060173 12.182085 12.161529 11.015124 9.765883 34 H 6.922425 8.202412 8.661306 7.960898 6.634325 35 H 8.106299 8.962516 8.855251 7.870330 6.884500 36 H 6.273927 7.337925 7.316690 6.226627 4.934840 37 H 2.908717 4.244494 5.284232 5.315811 4.317780 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147219 1.083366 42 H 8.616909 9.731618 9.749145 8.657158 7.387689 43 H 8.526306 9.742041 9.984964 9.069849 7.752566 31 32 33 34 35 31 C 0.000000 32 H 15.026679 0.000000 33 H 13.451754 4.168977 0.000000 34 H 10.057390 5.527604 6.131609 0.000000 35 H 9.979712 7.853140 7.020115 4.186051 0.000000 36 H 8.635829 6.862497 4.858594 3.969163 5.131847 37 H 6.626500 9.746367 9.768475 4.951596 7.501976 38 H 4.586212 11.770023 11.276523 6.804466 8.461651 39 H 2.674239 14.047510 13.163643 8.978577 9.868178 40 H 2.674212 13.214420 11.194935 8.584257 8.049066 41 H 4.599807 10.737239 8.879269 6.247429 6.224258 42 H 11.057742 5.194289 2.568191 4.800133 6.248917 43 H 11.347459 4.809818 3.514366 4.755718 7.300281 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627820 2.240313 0.000000 39 H 8.339351 4.694293 2.459219 0.000000 40 H 6.545347 6.338978 4.959200 4.302043 0.000000 41 H 4.125794 4.793311 4.296659 4.958208 2.482234 42 H 2.485727 7.482177 8.852145 10.702914 8.919358 43 H 3.242410 6.968737 8.564164 10.616246 9.503321 41 42 43 41 H 0.000000 42 H 6.563726 0.000000 43 H 7.116023 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278175 0.0637800 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4411099850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000043 0.000022 -0.000015 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1904 11. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 0.000000269 -0.000001038 2 9 0.000000418 0.000001507 -0.000000084 3 9 0.000000545 0.000001062 0.000000788 4 8 0.000000169 0.000001423 -0.000000699 5 1 0.000000218 0.000000815 -0.000001622 6 7 -0.000000064 0.000001939 0.000001551 7 7 -0.000000072 0.000002077 -0.000000619 8 7 0.000000339 0.000001971 0.000000994 9 7 0.000000328 -0.000001118 -0.000000441 10 7 -0.000000477 -0.000003793 0.000000238 11 6 0.000000365 0.000001907 -0.000001329 12 6 0.000000920 0.000002491 0.000000282 13 6 0.000000220 0.000000988 -0.000000098 14 6 -0.000000375 0.000000693 -0.000000069 15 6 0.000000219 0.000001133 0.000000182 16 6 0.000000108 0.000000841 -0.000000166 17 6 0.000000223 0.000001196 0.000000068 18 6 0.000000670 0.000000858 0.000001016 19 6 -0.000000103 0.000001268 0.000001058 20 6 0.000000136 0.000001004 0.000000671 21 6 0.000000349 0.000000488 0.000000245 22 6 -0.000000165 -0.000000125 -0.000000185 23 6 -0.000000127 -0.000000834 -0.000000736 24 6 -0.000000585 -0.000000984 -0.000000489 25 6 -0.000000295 -0.000001827 0.000000008 26 6 -0.000000319 -0.000001613 -0.000000615 27 6 -0.000000136 -0.000002324 -0.000000574 28 6 -0.000000474 -0.000002636 0.000000244 29 6 -0.000000417 -0.000002721 0.000000468 30 6 -0.000000277 -0.000001793 0.000000338 31 6 -0.000000813 -0.000002957 0.000000936 32 1 0.000000388 0.000002759 -0.000000863 33 1 0.000000345 0.000001990 0.000000703 34 1 0.000000106 0.000000942 -0.000000650 35 1 0.000000207 0.000001205 0.000001050 36 1 -0.000000071 0.000000154 0.000000548 37 1 -0.000000433 -0.000000930 -0.000001022 38 1 -0.000000455 -0.000002320 -0.000001360 39 1 -0.000000614 -0.000002815 -0.000000644 40 1 -0.000000373 -0.000002252 0.000001111 41 1 -0.000000257 -0.000001435 0.000000606 42 1 0.000000166 0.000000930 0.000000449 43 1 0.000000212 0.000000565 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003793 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001223 RMS 0.000000236 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 40 41 42 43 44 45 46 48 49 50 51 69 83 84 86 87 88 93 94 102 108 111 112 DE= -1.41D-11 DEPred=-8.47D-11 R= 1.67D-01 Trust test= 1.67D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00010 0.00181 0.00212 0.00342 0.00737 Eigenvalues --- 0.00921 0.01143 0.01493 0.01621 0.01741 Eigenvalues --- 0.01809 0.01865 0.01872 0.01984 0.02035 Eigenvalues --- 0.02094 0.02111 0.02146 0.02150 0.02181 Eigenvalues --- 0.02194 0.02206 0.02246 0.02266 0.02346 Eigenvalues --- 0.02485 0.02522 0.02573 0.02652 0.02958 Eigenvalues --- 0.03140 0.03441 0.03960 0.04974 0.05558 Eigenvalues --- 0.05615 0.05796 0.06431 0.06707 0.07310 Eigenvalues --- 0.07510 0.08173 0.08862 0.09890 0.11731 Eigenvalues --- 0.12043 0.13050 0.13576 0.15040 0.15245 Eigenvalues --- 0.15435 0.15859 0.15947 0.15993 0.16001 Eigenvalues --- 0.16115 0.17173 0.17799 0.18637 0.20624 Eigenvalues --- 0.21216 0.21909 0.22523 0.22589 0.23065 Eigenvalues --- 0.23324 0.24065 0.24125 0.24381 0.24664 Eigenvalues --- 0.25304 0.25624 0.27033 0.27603 0.28166 Eigenvalues --- 0.29215 0.30141 0.31027 0.31515 0.32400 Eigenvalues --- 0.33006 0.33493 0.34201 0.34470 0.34845 Eigenvalues --- 0.35011 0.35108 0.35248 0.35415 0.35422 Eigenvalues --- 0.35446 0.35530 0.35690 0.35937 0.36078 Eigenvalues --- 0.36345 0.37340 0.38812 0.39499 0.41670 Eigenvalues --- 0.42376 0.42812 0.45191 0.45825 0.45958 Eigenvalues --- 0.46514 0.47378 0.48230 0.49170 0.49432 Eigenvalues --- 0.51099 0.51521 0.52257 0.52695 0.53181 Eigenvalues --- 0.54134 0.55781 0.56795 0.59125 0.60583 Eigenvalues --- 0.63265 0.65708 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.53556480D-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= 1.01802312D-04 Quartic linear search produced a step of -0.46337. Iteration 1 RMS(Cart)= 0.00006885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00001 0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09747 A7 2.27350 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92405 -0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 -0.00000 -0.00000 0.00000 0.00000 2.11731 A25 2.10861 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0.00001 -2.05003 D59 -0.20680 0.00000 0.00001 -0.00000 0.00000 -0.20680 D60 -2.55869 -0.00000 0.00001 -0.00000 0.00000 -2.55868 D61 2.32187 0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13388 0.00000 0.00000 -0.00000 0.00000 3.13388 D64 -0.21012 0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 -0.00000 0.00000 2.91627 D67 -2.83403 0.00000 0.00001 0.00000 0.00001 -2.83403 D68 0.50738 -0.00000 0.00001 -0.00000 0.00000 0.50738 D69 0.50584 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00001 -0.00000 0.00000 -2.43593 D71 -0.27010 -0.00000 -0.00001 0.00000 -0.00000 -0.27011 D72 2.65667 0.00000 -0.00001 0.00001 0.00000 2.65667 D73 2.74736 -0.00000 -0.00001 -0.00000 -0.00001 2.74735 D74 -0.25195 -0.00000 0.00000 -0.00001 -0.00001 -0.25196 D75 -0.11179 0.00000 0.00002 -0.00002 0.00000 -0.11179 D76 3.01654 0.00000 0.00001 -0.00001 -0.00000 3.01654 D77 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.289633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649355 5.299958 7.297983 2 9 0 -1.111982 7.919029 3.843899 3 9 0 3.888030 9.620479 3.884602 4 8 0 3.115832 5.624276 4.903870 5 1 0 3.257135 5.387581 3.965586 6 7 0 5.254079 7.458854 0.949419 7 7 0 4.347821 6.054541 2.457122 8 7 0 4.950358 7.089352 3.081322 9 7 0 2.054744 7.542578 8.479397 10 7 0 -0.391101 9.414545 15.446019 11 6 0 4.553216 6.322040 1.180073 12 6 0 5.482206 7.915815 2.169074 13 6 0 4.939612 7.173847 4.533780 14 6 0 3.540220 6.926816 5.063322 15 6 0 2.419416 8.004968 4.927824 16 6 0 1.063702 7.508231 4.596291 17 6 0 0.116923 8.358487 4.155729 18 6 0 0.344864 9.789865 4.256575 19 6 0 1.632339 10.179318 4.202694 20 6 0 2.658072 9.344004 4.365635 21 6 0 3.076226 7.577516 6.296750 22 6 0 2.297380 6.917381 7.365219 23 6 0 1.011273 5.521763 8.873271 24 6 0 1.324762 6.764749 9.351566 25 6 0 0.953785 7.318427 10.667676 26 6 0 0.291801 6.537766 11.624946 27 6 0 -0.057284 7.071979 12.854872 28 6 0 0.257865 8.405327 13.143963 29 6 0 0.922009 9.194959 12.199163 30 6 0 1.265432 8.650003 10.970975 31 6 0 -0.101650 8.964296 14.419107 32 1 0 4.184416 5.675255 0.397243 33 1 0 6.010534 8.819297 2.437015 34 1 0 0.834929 6.457441 4.724294 35 1 0 -0.487030 10.425645 4.554531 36 1 0 3.703383 8.371753 6.689403 37 1 0 0.448365 4.732523 9.349603 38 1 0 0.048696 5.501884 11.415365 39 1 0 -0.569118 6.464361 13.592454 40 1 0 1.163719 10.226425 12.429816 41 1 0 1.779242 9.252151 10.231314 42 1 0 5.326233 8.148697 4.819796 43 1 0 5.585189 6.391821 4.942438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139573 0.000000 3 F 5.943883 5.281733 0.000000 4 O 2.826219 4.925834 4.195812 0.000000 5 H 3.701014 5.050963 4.280423 0.977941 0.000000 6 N 7.613089 7.008317 3.892816 4.855456 4.168360 7 N 5.593304 5.933710 3.868465 2.772995 1.977346 8 N 5.646130 6.166186 2.860140 2.972140 2.558311 9 N 2.566987 5.626518 5.365702 4.194065 5.144341 10 N 9.353276 11.720299 12.329628 11.738893 12.701433 11 C 6.848787 6.460713 4.317019 4.052112 3.211250 12 C 6.916587 6.803556 2.896604 4.281354 3.817115 13 C 4.688077 6.136205 2.741034 2.421633 2.518793 14 C 3.348992 4.910648 2.960773 1.379180 1.911650 15 C 3.678006 3.695004 2.419714 2.480577 2.911768 16 C 3.538163 2.338472 3.597905 2.802700 3.115461 17 C 4.645073 1.341853 3.985898 4.126630 4.327051 18 C 5.577734 2.406809 3.566662 5.044738 5.286408 19 C 5.778344 3.573365 2.345554 4.841570 5.065267 20 C 5.096124 4.063996 1.349307 3.786240 4.021468 21 C 2.868048 4.865614 3.263615 2.399339 3.203572 22 C 1.743707 5.002674 4.685254 2.898314 3.849536 23 C 1.714024 5.962354 7.068382 4.493976 5.398821 24 C 2.543261 6.132249 6.679314 4.928550 5.885528 25 C 3.989094 7.154862 7.740758 6.384830 7.345175 26 C 4.700823 8.026406 9.074631 7.347277 8.293487 27 C 6.077145 9.111943 10.125517 8.682335 9.635454 28 C 6.764247 9.412977 10.019504 9.154307 10.116571 29 C 6.302510 8.693420 8.838002 8.413319 9.367003 30 C 4.986087 7.548618 7.618171 7.027714 7.980335 31 C 8.197792 10.674660 11.283790 10.585257 11.547746 32 H 7.361222 6.705654 5.273928 4.631863 3.698064 33 H 7.418533 7.315739 2.691175 4.967175 4.657726 34 H 2.937164 2.588783 4.475636 2.434940 2.754509 35 H 6.193814 2.679306 4.498694 6.012969 6.304579 36 H 3.745040 5.611559 3.075764 3.328960 4.064923 37 H 2.444076 6.549907 8.098744 5.260718 6.107858 38 H 4.422185 8.032239 9.402963 7.198741 8.112111 39 H 6.774793 9.871428 11.138656 9.475025 10.415194 40 H 7.130331 9.177192 8.989422 9.034953 9.971960 41 H 4.923528 7.136908 6.698015 6.582522 7.508556 42 H 5.270309 6.515806 2.260345 3.356432 3.554519 43 H 4.715034 6.956382 3.797842 2.586181 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613641 6.142410 0.000000 10 N 15.679419 14.228789 13.668337 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411913 12 C 1.322275 2.198669 1.340933 7.190757 14.595177 13 C 3.609399 2.432195 1.454953 4.901665 12.349663 14 C 4.488271 2.864501 2.437875 3.775628 11.377366 15 C 4.915410 3.691515 3.263983 3.600064 10.978084 16 C 5.555301 4.180274 4.192456 4.007725 11.111574 17 C 6.122102 5.108222 5.111472 4.807802 11.350946 18 C 6.361705 5.763188 5.466677 5.079981 11.219900 19 C 5.576892 5.237809 4.670611 5.041925 11.449521 20 C 4.686532 4.161519 3.462296 4.531244 11.492490 21 C 5.775039 4.321939 3.753619 2.410102 9.955207 22 C 7.085037 5.388712 5.041789 1.300436 8.874857 23 C 9.194626 7.251439 7.177771 2.308172 7.766686 24 C 9.301472 7.561524 7.250260 1.377886 6.863524 25 C 10.628112 8.973856 8.577752 2.459862 5.388412 26 C 11.808450 10.036623 9.746790 3.743274 4.831440 27 C 13.042241 11.338136 10.981760 4.881281 3.509002 28 C 13.212299 11.681716 11.180698 5.072601 2.595986 29 C 12.179394 10.793785 10.188042 4.224940 3.509209 30 C 10.851715 9.419301 8.846521 2.838550 4.832664 31 C 14.573355 13.090208 12.553229 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167353 33 H 2.153130 3.226282 2.128805 7.334075 14.511010 34 H 5.897575 4.200334 4.476095 4.094664 11.189415 35 H 7.399933 6.847003 6.547242 5.493383 10.938740 36 H 6.015435 4.867954 4.027127 2.570918 9.722681 37 H 10.054395 8.028685 8.069321 3.351734 7.732550 38 H 11.851656 9.951785 9.798092 4.099825 5.634582 39 H 13.955106 12.179486 11.888613 5.847269 3.488693 40 H 12.497600 11.269327 10.562868 4.858268 3.489139 41 H 10.071940 8.789787 8.115174 2.463281 5.650656 42 H 3.932036 3.305300 2.070213 4.945978 12.132885 43 H 4.146371 2.796718 2.086459 5.128193 12.457051 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058515 3.622997 1.516488 0.000000 15 C 4.629362 4.123025 2.682800 1.561081 0.000000 16 C 5.025366 5.057735 3.890809 2.586368 1.481426 17 C 5.716847 5.738381 4.980423 3.819995 2.454095 18 C 6.261062 5.853376 5.294534 4.365568 2.817836 19 C 5.704941 4.907192 4.481129 3.867746 2.423448 20 C 4.782431 3.852317 3.153296 2.666037 1.471744 21 C 5.471573 4.789666 2.596771 1.469709 1.577363 22 C 6.610542 6.175753 3.881264 2.616002 2.671822 23 C 8.507121 8.406366 6.082138 4.783874 4.869879 24 C 8.797284 8.378395 6.037016 4.829446 4.722913 25 C 10.196240 9.648301 7.316584 6.184803 5.963666 26 C 11.282800 10.874413 8.502434 7.332018 7.178501 27 C 12.574579 12.065832 9.706694 8.583201 8.357188 28 C 12.881180 12.164767 9.877780 8.846276 8.505147 29 C 11.952392 11.092083 8.887301 7.932196 7.518689 30 C 10.587289 9.787425 7.557520 6.560822 6.186067 31 C 14.280102 13.503410 11.240094 10.244279 9.867144 32 H 1.080355 3.137475 4.463971 4.873776 5.391563 33 H 3.152771 1.080371 2.872421 4.072030 4.445603 34 H 5.138628 5.500290 4.171085 2.766559 2.224155 35 H 7.323293 6.900829 6.326378 5.359050 3.800849 36 H 5.939382 4.879086 2.758614 2.181423 2.210489 37 H 9.279957 9.329143 7.023070 5.722473 5.843464 38 H 11.212696 10.992907 8.606551 7.387125 7.346695 39 H 13.428543 13.008415 10.625867 9.478745 9.294118 40 H 12.381019 11.369744 9.269465 8.414297 7.924110 41 H 9.909866 8.972037 6.838799 5.934337 5.485644 42 H 4.145095 2.665500 1.087020 2.177646 2.912372 43 H 3.901951 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635644 3.735152 4.064129 3.638579 2.650385 22 C 3.088370 4.139083 4.661239 4.591740 3.875062 23 C 4.716075 5.576922 6.322552 6.625166 6.135165 24 C 4.820120 5.567368 6.005868 6.185852 5.769729 25 C 6.075346 6.647369 6.897899 7.102192 6.835442 26 C 7.137201 7.689916 8.054307 8.375427 8.134606 27 C 8.345723 8.795484 9.026590 9.347222 9.197956 28 C 8.632314 8.989460 8.995008 9.218596 9.148833 29 C 7.789018 8.126788 7.985719 8.088081 8.024979 30 C 6.479270 6.917487 6.872401 6.948600 6.786132 31 C 9.998294 10.283564 10.205782 10.433508 10.432283 32 H 5.543524 6.153897 6.823974 6.425040 5.615833 33 H 5.554504 6.156376 6.029313 4.912827 3.903062 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706782 2.727241 37 H 5.538698 6.343012 7.178186 7.586834 7.140623 38 H 7.180212 7.801740 8.350016 8.741220 8.442121 39 H 9.202539 9.649360 9.952536 10.335130 10.190254 40 H 8.292327 8.546665 8.225750 8.240591 8.248803 41 H 5.941947 6.361970 6.167988 6.101268 5.931860 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539920 1.475239 0.000000 26 C 6.101129 4.723530 3.020202 2.507347 1.401435 27 C 7.285836 5.975335 4.404330 3.778570 2.422152 28 C 7.450688 6.306146 5.207818 4.267556 2.792427 29 C 6.488086 5.517791 4.955996 3.765228 2.422361 30 C 5.126166 4.131388 3.775029 2.485998 1.400789 31 C 8.831463 7.726742 6.621626 5.705491 4.230374 32 H 6.296894 7.325058 9.051820 9.462797 10.891225 33 H 5.004971 6.456933 8.791571 8.601665 9.775843 34 H 2.958141 3.053653 4.256830 4.663263 6.006598 35 H 4.883028 5.287800 6.704064 6.300499 7.007232 36 H 1.085502 2.132784 4.487669 3.915024 4.949388 37 H 4.931486 3.482850 1.080120 2.213147 2.946127 38 H 6.298762 4.843954 2.718307 2.735404 2.162881 39 H 8.231339 6.870262 5.065256 4.654261 3.406316 40 H 6.949021 6.155087 5.899669 4.635165 3.406708 41 H 4.468485 3.732843 4.043495 2.677252 2.147343 42 H 2.751395 4.143582 6.476907 6.201937 7.348833 43 H 3.087868 4.117738 6.093370 6.142534 7.422052 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914600 13.233872 13.614329 12.740367 11.365448 33 H 11.060171 12.182088 12.161550 11.015160 9.765916 34 H 6.922460 8.202439 8.661298 7.960858 6.634281 35 H 8.106353 8.962556 8.855218 7.870221 6.884387 36 H 6.273913 7.337917 7.316697 6.226650 4.934864 37 H 2.908711 4.244484 5.284216 5.315794 4.317765 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616884 9.731599 9.749152 8.657189 7.387720 43 H 8.526264 9.742008 9.984969 9.069890 7.752609 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057381 5.527589 6.131630 0.000000 35 H 9.979675 7.853130 7.020154 4.186052 0.000000 36 H 8.635838 6.862491 4.858606 3.969165 5.131833 37 H 6.626484 9.746362 9.768486 4.951592 7.501954 38 H 4.586215 11.770015 11.276502 6.804534 8.461765 39 H 2.674239 14.047504 13.163638 8.978623 9.868260 40 H 2.674212 13.214407 11.194985 8.584195 8.048898 41 H 4.599808 10.737225 8.879317 6.247351 6.224061 42 H 11.057753 5.194289 2.568193 4.800133 6.248911 43 H 11.347468 4.809826 3.514357 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627790 2.240318 0.000000 39 H 8.339336 4.694286 2.459223 0.000000 40 H 6.545382 6.338959 4.959201 4.302043 0.000000 41 H 4.125839 4.793296 4.296658 4.958209 2.482235 42 H 2.485725 7.482179 8.852093 10.702882 8.919410 43 H 3.242409 6.968740 8.564083 10.616192 9.503389 41 42 43 41 H 0.000000 42 H 6.563785 0.000000 43 H 7.116103 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637801 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421877302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000075 0.000055 -0.000036 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2070 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2482 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000156 -0.000001005 2 9 0.000000397 0.000001479 -0.000000042 3 9 0.000000309 0.000001295 0.000000986 4 8 0.000000204 0.000000820 -0.000000891 5 1 0.000000155 0.000001299 -0.000000838 6 7 0.000000456 0.000002467 0.000000378 7 7 0.000000349 0.000001854 -0.000000598 8 7 0.000000312 0.000001612 0.000000257 9 7 0.000000015 -0.000000732 -0.000000096 10 7 -0.000000636 -0.000003687 0.000000677 11 6 0.000000284 0.000002314 -0.000000450 12 6 0.000000435 0.000002013 0.000000167 13 6 0.000000239 0.000001002 -0.000000061 14 6 -0.000000081 0.000000789 -0.000000127 15 6 0.000000376 0.000000835 0.000000072 16 6 0.000000142 0.000001059 -0.000000114 17 6 -0.000000058 0.000001004 0.000000103 18 6 0.000000289 0.000001363 0.000000715 19 6 0.000000324 0.000001182 0.000001036 20 6 0.000000162 0.000001121 0.000001039 21 6 0.000000128 0.000000353 0.000000025 22 6 -0.000000133 -0.000000171 -0.000000239 23 6 -0.000000115 -0.000000968 -0.000001097 24 6 -0.000000302 -0.000000981 -0.000000438 25 6 -0.000000291 -0.000001640 -0.000000209 26 6 -0.000000466 -0.000001975 -0.000000511 27 6 -0.000000392 -0.000002466 -0.000000397 28 6 -0.000000524 -0.000002654 0.000000365 29 6 -0.000000419 -0.000002349 0.000000658 30 6 -0.000000233 -0.000001669 0.000000453 31 6 -0.000000453 -0.000003150 0.000000140 32 1 0.000000419 0.000002768 -0.000000690 33 1 0.000000369 0.000001875 0.000000860 34 1 0.000000134 0.000000969 -0.000000604 35 1 0.000000237 0.000001053 0.000001081 36 1 0.000000021 0.000000029 0.000000490 37 1 -0.000000231 -0.000000954 -0.000001338 38 1 -0.000000415 -0.000001908 -0.000001056 39 1 -0.000000537 -0.000002824 -0.000000716 40 1 -0.000000363 -0.000002377 0.000001071 41 1 -0.000000234 -0.000001462 0.000000677 42 1 0.000000169 0.000000839 0.000000537 43 1 0.000000075 0.000000729 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000057 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 113 DE= -6.55D-11 DEPred=-4.29D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00175 0.00236 0.00280 0.00726 Eigenvalues --- 0.00922 0.01134 0.01477 0.01607 0.01728 Eigenvalues --- 0.01810 0.01837 0.01862 0.01981 0.02033 Eigenvalues --- 0.02094 0.02101 0.02143 0.02148 0.02178 Eigenvalues --- 0.02193 0.02205 0.02210 0.02266 0.02343 Eigenvalues --- 0.02511 0.02521 0.02593 0.02650 0.02881 Eigenvalues --- 0.03155 0.03464 0.03951 0.05026 0.05534 Eigenvalues --- 0.05660 0.05778 0.06542 0.06698 0.07304 Eigenvalues --- 0.07463 0.08041 0.08967 0.10097 0.11386 Eigenvalues --- 0.11772 0.13054 0.13911 0.15066 0.15311 Eigenvalues --- 0.15543 0.15882 0.15968 0.15992 0.16003 Eigenvalues --- 0.16119 0.17173 0.17804 0.18604 0.20765 Eigenvalues --- 0.21426 0.21900 0.22507 0.22589 0.23119 Eigenvalues --- 0.23592 0.24041 0.24128 0.24375 0.24654 Eigenvalues --- 0.25196 0.25607 0.26982 0.27273 0.28004 Eigenvalues --- 0.29274 0.30401 0.31087 0.31582 0.32425 Eigenvalues --- 0.32920 0.33290 0.34160 0.34516 0.34868 Eigenvalues --- 0.35024 0.35085 0.35263 0.35416 0.35419 Eigenvalues --- 0.35449 0.35542 0.35687 0.35931 0.36070 Eigenvalues --- 0.36382 0.37214 0.38886 0.39282 0.42335 Eigenvalues --- 0.42517 0.42940 0.45695 0.45879 0.46039 Eigenvalues --- 0.46355 0.47048 0.48056 0.49082 0.49307 Eigenvalues --- 0.50289 0.51598 0.51689 0.52452 0.53193 Eigenvalues --- 0.54011 0.55563 0.56803 0.58975 0.60403 Eigenvalues --- 0.63335 0.65912 1.29454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.28998425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72609 0.27391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 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0.01119 D91 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D92 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D93 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D95 -0.00354 -0.00000 0.00000 -0.00000 0.00000 -0.00354 D96 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D100 -0.00501 -0.00000 0.00000 -0.00000 0.00000 -0.00501 D101 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D104 -0.00202 -0.00000 0.00000 -0.00000 0.00000 -0.00202 D105 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 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 0.000020 0.000004 NO Predicted change in Energy=-4.653579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649385 5.299948 7.297992 2 9 0 -1.111983 7.919022 3.843921 3 9 0 3.888026 9.620482 3.884600 4 8 0 3.115842 5.624277 4.903870 5 1 0 3.257140 5.387584 3.965585 6 7 0 5.254063 7.458854 0.949410 7 7 0 4.347812 6.054544 2.457119 8 7 0 4.950355 7.089356 3.081315 9 7 0 2.054752 7.542576 8.479398 10 7 0 -0.391130 9.414554 15.446004 11 6 0 4.553200 6.322042 1.180069 12 6 0 5.482198 7.915816 2.169062 13 6 0 4.939616 7.173852 4.533773 14 6 0 3.540226 6.926818 5.063322 15 6 0 2.419421 8.004968 4.927829 16 6 0 1.063706 7.508228 4.596301 17 6 0 0.116923 8.358482 4.155745 18 6 0 0.344862 9.789861 4.256592 19 6 0 1.632336 10.179316 4.202704 20 6 0 2.658071 9.344005 4.365640 21 6 0 3.076237 7.577516 6.296752 22 6 0 2.297395 6.917378 7.365223 23 6 0 1.011300 5.521753 8.873278 24 6 0 1.324774 6.764745 9.351568 25 6 0 0.953789 7.318425 10.667675 26 6 0 0.291775 6.537774 11.624933 27 6 0 -0.057317 7.071990 12.854856 28 6 0 0.257853 8.405332 13.143955 29 6 0 0.922025 9.194954 12.199167 30 6 0 1.265457 8.649994 10.970983 31 6 0 -0.101672 8.964305 14.419095 32 1 0 4.184393 5.675257 0.397242 33 1 0 6.010529 8.819298 2.436999 34 1 0 0.834936 6.457437 4.724304 35 1 0 -0.487032 10.425638 4.554555 36 1 0 3.703393 8.371754 6.689404 37 1 0 0.448401 4.732508 9.349615 38 1 0 0.048650 5.501899 11.415345 39 1 0 -0.569174 6.464381 13.592429 40 1 0 1.163750 10.226415 12.429826 41 1 0 1.779288 9.252135 10.231330 42 1 0 5.326237 8.148702 4.819787 43 1 0 5.585195 6.391826 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139582 0.000000 3 F 5.943885 5.281733 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701012 5.050961 4.280421 0.977941 0.000000 6 N 7.613085 7.008315 3.892818 4.855452 4.168354 7 N 5.593297 5.933705 3.868465 2.772989 1.977339 8 N 5.646126 6.166186 2.860142 2.972137 2.558307 9 N 2.566987 5.626505 5.365702 4.194065 5.144340 10 N 9.353277 11.720263 12.329625 11.738894 12.701433 11 C 6.848781 6.460708 4.317019 4.052107 3.211243 12 C 6.916585 6.803557 2.896609 4.281351 3.817111 13 C 4.688074 6.136206 2.741034 2.421632 2.518793 14 C 3.348990 4.910647 2.960773 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480577 2.911766 16 C 3.538170 2.338471 3.597905 2.802700 3.115459 17 C 4.645081 1.341852 3.985898 4.126631 4.327049 18 C 5.577742 2.406809 3.566662 5.044739 5.286406 19 C 5.778349 3.573365 2.345554 4.841570 5.065265 20 C 5.096128 4.063997 1.349307 3.786241 4.021466 21 C 2.868048 4.865613 3.263617 2.399340 3.203571 22 C 1.743707 5.002671 4.685255 2.898314 3.849535 23 C 1.714024 5.962353 7.068383 4.493975 5.398820 24 C 2.543261 6.132236 6.679315 4.928550 5.885527 25 C 3.989094 7.154841 7.740758 6.384831 7.345175 26 C 4.700824 8.026365 9.074628 7.347280 8.293488 27 C 6.077146 9.111900 10.125514 8.682337 9.635454 28 C 6.764248 9.412947 10.019501 9.154308 10.116571 29 C 6.302511 8.693407 8.838001 8.413318 9.367001 30 C 4.986088 7.548612 7.618171 7.027713 7.980333 31 C 8.197793 10.674626 11.283787 10.585258 11.547745 32 H 7.361214 6.705645 5.273927 4.631857 3.698057 33 H 7.418534 7.315743 2.691182 4.967174 4.657723 34 H 2.937171 2.588783 4.475636 2.434939 2.754507 35 H 6.193821 2.679307 4.498694 6.012968 6.304577 36 H 3.745039 5.611558 3.075767 3.328960 4.064924 37 H 2.444076 6.549910 8.098746 5.260716 6.107857 38 H 4.422186 8.032185 9.402960 7.198746 8.112114 39 H 6.774795 9.871373 11.138651 9.475029 10.415195 40 H 7.130332 9.177188 8.989422 9.034951 9.971957 41 H 4.923528 7.136920 6.698018 6.582519 7.508553 42 H 5.270307 6.515807 2.260346 3.356432 3.554518 43 H 4.715027 6.956381 3.797842 2.586179 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613638 6.142412 0.000000 10 N 15.679420 14.228787 13.668341 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411909 12 C 1.322275 2.198668 1.340933 7.190760 14.595184 13 C 3.609399 2.432195 1.454953 4.901668 12.349671 14 C 4.488270 2.864498 2.437874 3.775628 11.377368 15 C 4.915409 3.691510 3.263983 3.600060 10.978076 16 C 5.555299 4.180269 4.192455 4.007716 11.111557 17 C 6.122101 5.108217 5.111472 4.807791 11.350919 18 C 6.361705 5.763185 5.466678 5.079971 11.219871 19 C 5.576894 5.237807 4.670612 5.041918 11.449501 20 C 4.686534 4.161518 3.462297 4.531240 11.492479 21 C 5.775039 4.321936 3.753619 2.410102 9.955207 22 C 7.085036 5.388708 5.041789 1.300436 8.874857 23 C 9.194623 7.251433 7.177769 2.308172 7.766687 24 C 9.301471 7.561519 7.250261 1.377886 6.863524 25 C 10.628112 8.973852 8.577754 2.459862 5.388413 26 C 11.808450 10.036621 9.746796 3.743275 4.831439 27 C 13.042241 11.338134 10.981765 4.881282 3.509001 28 C 13.212299 11.681713 11.180701 5.072602 2.595985 29 C 12.179394 10.793780 10.188042 4.224939 3.509209 30 C 10.851715 9.419296 8.846520 2.838548 4.832665 31 C 14.573355 13.090205 12.553232 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167344 33 H 2.153131 3.226282 2.128805 7.334083 14.511022 34 H 5.897571 4.200327 4.476092 4.094656 11.189398 35 H 7.399935 6.847000 6.547243 5.493369 10.938700 36 H 6.015438 4.867954 4.027129 2.570920 9.722684 37 H 10.054391 8.028678 8.069318 3.351734 7.732550 38 H 11.851657 9.951784 9.798101 4.099828 5.634580 39 H 13.955106 12.179484 11.888620 5.847271 3.488691 40 H 12.497599 11.269322 10.562867 4.858266 3.489141 41 H 10.071939 8.789781 8.115170 2.463278 5.650657 42 H 3.932037 3.305300 2.070214 4.945984 12.132896 43 H 4.146371 2.796719 2.086459 5.128197 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622998 1.516489 0.000000 15 C 4.629358 4.123026 2.682800 1.561080 0.000000 16 C 5.025360 5.057736 3.890809 2.586368 1.481427 17 C 5.716842 5.738383 4.980424 3.819995 2.454095 18 C 6.261060 5.853379 5.294535 4.365568 2.817836 19 C 5.704939 4.907196 4.481129 3.867745 2.423447 20 C 4.782430 3.852321 3.153297 2.666036 1.471744 21 C 5.471570 4.789668 2.596771 1.469709 1.577363 22 C 6.610538 6.175754 3.881265 2.616002 2.671822 23 C 8.507114 8.406366 6.082138 4.783873 4.869880 24 C 8.797279 8.378397 6.037019 4.829447 4.722910 25 C 10.196235 9.648305 7.316589 6.184804 5.963661 26 C 11.282796 10.874420 8.502445 7.332022 7.178492 27 C 12.574575 12.065838 9.706705 8.583204 8.357178 28 C 12.881175 12.164772 9.877787 8.846277 8.505139 29 C 11.952388 11.092087 8.887303 7.932195 7.518685 30 C 10.587285 9.787427 7.557520 6.560821 6.186065 31 C 14.280097 13.503415 11.240101 10.244279 9.867136 32 H 1.080356 3.137476 4.463971 4.873772 5.391558 33 H 3.152772 1.080372 2.872422 4.072032 4.445607 34 H 5.138620 5.500289 4.171084 2.766558 2.224155 35 H 7.323291 6.900833 6.326377 5.359048 3.800848 36 H 5.939383 4.879090 2.758616 2.181423 2.210490 37 H 9.279950 9.329142 7.023069 5.722472 5.843466 38 H 11.212692 10.992915 8.606567 7.387130 7.346684 39 H 13.428539 13.008423 10.625881 9.478749 9.294106 40 H 12.381014 11.369746 9.269463 8.414295 7.924108 41 H 9.909862 8.972037 6.838793 5.934333 5.485647 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901953 3.166183 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638578 2.650385 22 C 3.088368 4.139080 4.661237 4.591739 3.875061 23 C 4.716074 5.576922 6.322553 6.625166 6.135166 24 C 4.820113 5.567359 6.005859 6.185846 5.769726 25 C 6.075335 6.647353 6.897882 7.102181 6.835437 26 C 7.137179 7.689884 8.054275 8.375405 8.134594 27 C 8.345700 8.795450 9.026556 9.347198 9.197943 28 C 8.632299 8.989437 8.994983 9.218578 9.148823 29 C 7.789011 8.126778 7.985709 8.088073 8.024974 30 C 6.479267 6.917483 6.872397 6.948598 6.786131 31 C 9.998277 10.283538 10.205753 10.433488 10.432272 32 H 5.543516 6.153889 6.823968 6.425036 5.615831 33 H 5.554507 6.156381 6.029319 4.912834 3.903069 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706782 2.727242 37 H 5.538701 6.343015 7.178190 7.586837 7.140626 38 H 7.180184 7.801699 8.349976 8.741194 8.442108 39 H 9.202512 9.649318 9.952494 10.335101 10.190239 40 H 8.292325 8.546662 8.225747 8.240589 8.248801 41 H 5.941954 6.361981 6.168000 6.101277 5.931864 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101132 4.723531 3.020202 2.507348 1.401436 27 C 7.285838 5.975336 4.404331 3.778571 2.422152 28 C 7.450688 6.306146 5.207819 4.267557 2.792428 29 C 6.488084 5.517791 4.955997 3.765228 2.422362 30 C 5.126165 4.131387 3.775030 2.485998 1.400789 31 C 8.831463 7.726742 6.621627 5.705492 4.230374 32 H 6.296890 7.325052 9.051810 9.462788 10.891217 33 H 5.004976 6.456938 8.791574 8.601671 9.775851 34 H 2.958141 3.053651 4.256829 4.663256 6.006587 35 H 4.883025 5.287795 6.704062 6.300486 7.007209 36 H 1.085502 2.132784 4.487669 3.915025 4.949390 37 H 4.931486 3.482850 1.080120 2.213146 2.946127 38 H 6.298766 4.843957 2.718306 2.735406 2.162881 39 H 8.231342 6.870263 5.065257 4.654262 3.406316 40 H 6.949018 6.155085 5.899670 4.635165 3.406708 41 H 4.468481 3.732840 4.043496 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201942 7.348841 43 H 3.087867 4.117738 6.093368 6.142538 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914591 13.233862 13.614320 12.740359 11.365441 33 H 11.060182 12.182100 12.161560 11.015167 9.765922 34 H 6.922439 8.202418 8.661284 7.960852 6.634278 35 H 8.106311 8.962511 8.855184 7.870205 6.884379 36 H 6.273920 7.337923 7.316700 6.226649 4.934862 37 H 2.908710 4.244484 5.284218 5.315796 4.317767 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616897 9.731613 9.749162 8.657192 7.387722 43 H 8.526282 9.742026 9.984980 9.069892 7.752608 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451789 4.168978 0.000000 34 H 10.057365 5.527579 6.131632 0.000000 35 H 9.979637 7.853125 7.020161 4.186052 0.000000 36 H 8.635841 6.862490 4.858613 3.969165 5.131831 37 H 6.626485 9.746352 9.768488 4.951594 7.501957 38 H 4.586215 11.770005 11.276516 6.804508 8.461714 39 H 2.674239 14.047493 13.163652 8.978597 9.868205 40 H 2.674211 13.214401 11.194990 8.584193 8.048892 41 H 4.599807 10.737219 8.879321 6.247357 6.224073 42 H 11.057762 5.194290 2.568196 4.800133 6.248910 43 H 11.347480 4.809828 3.514357 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627799 2.240313 0.000000 39 H 8.339343 4.694285 2.459222 0.000000 40 H 6.545379 6.338961 4.959201 4.302043 0.000000 41 H 4.125832 4.793298 4.296658 4.958209 2.482235 42 H 2.485728 7.482179 8.852111 10.702899 8.919410 43 H 3.242409 6.968736 8.564108 10.616215 9.503387 41 42 43 41 H 0.000000 42 H 6.563780 0.000000 43 H 7.116093 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425772574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000035 -0.000022 0.000015 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2258 208. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 -0.000000157 -0.000001036 2 9 0.000000148 0.000001390 -0.000000151 3 9 0.000000342 0.000001324 0.000001000 4 8 0.000000046 0.000000863 -0.000000652 5 1 0.000000198 0.000001249 -0.000000917 6 7 0.000000494 0.000002554 0.000000224 7 7 0.000000267 0.000001774 -0.000000432 8 7 0.000000367 0.000001782 -0.000000148 9 7 -0.000000161 -0.000000684 0.000000036 10 7 -0.000000569 -0.000003625 0.000000562 11 6 0.000000457 0.000002501 -0.000000461 12 6 0.000000311 0.000001888 0.000000429 13 6 0.000000188 0.000000928 0.000000047 14 6 0.000000163 0.000000642 -0.000000186 15 6 -0.000000023 0.000000829 0.000000197 16 6 0.000000191 0.000001014 -0.000000117 17 6 0.000000452 0.000001362 0.000000265 18 6 0.000000157 0.000001057 0.000000840 19 6 0.000000195 0.000001348 0.000001075 20 6 0.000000296 0.000000974 0.000000800 21 6 -0.000000020 0.000000238 0.000000086 22 6 0.000000019 -0.000000233 -0.000000309 23 6 -0.000000237 -0.000000765 -0.000000999 24 6 -0.000000159 -0.000001058 -0.000000405 25 6 -0.000000299 -0.000001592 -0.000000231 26 6 -0.000000348 -0.000001994 -0.000000583 27 6 -0.000000477 -0.000002676 -0.000000460 28 6 -0.000000418 -0.000002644 0.000000148 29 6 -0.000000336 -0.000002207 0.000000501 30 6 -0.000000325 -0.000001722 0.000000369 31 6 -0.000000621 -0.000003179 0.000000632 32 1 0.000000471 0.000002767 -0.000000652 33 1 0.000000328 0.000001790 0.000000808 34 1 0.000000147 0.000001035 -0.000000578 35 1 0.000000274 0.000001090 0.000000981 36 1 0.000000047 0.000000082 0.000000447 37 1 -0.000000249 -0.000001038 -0.000001416 38 1 -0.000000368 -0.000001877 -0.000001024 39 1 -0.000000506 -0.000002845 -0.000000663 40 1 -0.000000377 -0.000002347 0.000001070 41 1 -0.000000237 -0.000001422 0.000000694 42 1 0.000000173 0.000000810 0.000000471 43 1 0.000000134 0.000000772 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000057 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 114 DE= -1.09D-11 DEPred=-4.65D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00148 0.00214 0.00312 0.00632 Eigenvalues --- 0.00781 0.01172 0.01489 0.01634 0.01736 Eigenvalues --- 0.01794 0.01856 0.01864 0.01978 0.02035 Eigenvalues --- 0.02075 0.02097 0.02127 0.02148 0.02176 Eigenvalues --- 0.02194 0.02205 0.02223 0.02233 0.02280 Eigenvalues --- 0.02418 0.02511 0.02545 0.02638 0.02726 Eigenvalues --- 0.03017 0.03351 0.04148 0.04744 0.05379 Eigenvalues --- 0.05543 0.05774 0.06568 0.06680 0.07124 Eigenvalues --- 0.07488 0.08000 0.08750 0.10353 0.11921 Eigenvalues --- 0.12402 0.13007 0.13541 0.14901 0.15261 Eigenvalues --- 0.15443 0.15820 0.15944 0.15995 0.16050 Eigenvalues --- 0.16138 0.17320 0.17847 0.18848 0.20423 Eigenvalues --- 0.21187 0.21870 0.22220 0.22694 0.23046 Eigenvalues --- 0.23300 0.24013 0.24125 0.24627 0.24838 Eigenvalues --- 0.25530 0.26005 0.26615 0.27462 0.27875 Eigenvalues --- 0.28957 0.30579 0.31332 0.31439 0.32179 Eigenvalues --- 0.32820 0.33754 0.34393 0.34591 0.34688 Eigenvalues --- 0.34988 0.35177 0.35277 0.35402 0.35440 Eigenvalues --- 0.35483 0.35592 0.35698 0.35930 0.36064 Eigenvalues --- 0.36537 0.37624 0.39055 0.39604 0.40490 Eigenvalues --- 0.42013 0.42908 0.45018 0.45878 0.46268 Eigenvalues --- 0.47194 0.47720 0.48678 0.48879 0.50859 Eigenvalues --- 0.51141 0.52000 0.52188 0.52891 0.53713 Eigenvalues --- 0.55903 0.56764 0.58439 0.59980 0.63189 Eigenvalues --- 0.65739 0.70156 1.29289 Eigenvalue 1 is 1.62D-06 Eigenvector: D87 D88 D85 D86 D92 1 0.50374 0.49388 0.48084 0.47098 0.06484 D83 D25 D24 D23 D90 1 0.06166 0.06035 0.05932 0.05616 0.05503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.58413379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.11866 0.88134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 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-0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.089714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649366 5.299954 7.297986 2 9 0 -1.111980 7.919033 3.843906 3 9 0 3.888034 9.620481 3.884606 4 8 0 3.115834 5.624277 4.903870 5 1 0 3.257135 5.387583 3.965586 6 7 0 5.254068 7.458851 0.949415 7 7 0 4.347816 6.054539 2.457122 8 7 0 4.950356 7.089351 3.081319 9 7 0 2.054748 7.542577 8.479398 10 7 0 -0.391116 9.414547 15.446013 11 6 0 4.553206 6.322038 1.180072 12 6 0 5.482200 7.915813 2.169067 13 6 0 4.939614 7.173847 4.533777 14 6 0 3.540222 6.926817 5.063322 15 6 0 2.419420 8.004970 4.927827 16 6 0 1.063705 7.508233 4.596295 17 6 0 0.116926 8.358490 4.155734 18 6 0 0.344868 9.789868 4.256580 19 6 0 1.632343 10.179320 4.202698 20 6 0 2.658075 9.344006 4.365640 21 6 0 3.076232 7.577516 6.296752 22 6 0 2.297387 6.917380 7.365221 23 6 0 1.011284 5.521759 8.873273 24 6 0 1.324767 6.764747 9.351567 25 6 0 0.953787 7.318425 10.667676 26 6 0 0.291800 6.537765 11.624946 27 6 0 -0.057288 7.071979 12.854869 28 6 0 0.257858 8.405328 13.143959 29 6 0 0.922004 9.194959 12.199161 30 6 0 1.265432 8.650002 10.970974 31 6 0 -0.101662 8.964299 14.419101 32 1 0 4.184401 5.675253 0.397244 33 1 0 6.010529 8.819295 2.437007 34 1 0 0.834932 6.457444 4.724298 35 1 0 -0.487026 10.425648 4.554539 36 1 0 3.703389 8.371752 6.689405 37 1 0 0.448379 4.732517 9.349607 38 1 0 0.048696 5.501883 11.415365 39 1 0 -0.569124 6.464362 13.592451 40 1 0 1.163712 10.226426 12.429812 41 1 0 1.779243 9.252149 10.231313 42 1 0 5.326237 8.148696 4.819792 43 1 0 5.585190 6.391819 4.942434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139579 0.000000 3 F 5.943883 5.281734 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701012 5.050961 4.280423 0.977941 0.000000 6 N 7.613085 7.008310 3.892819 4.855453 4.168355 7 N 5.593299 5.933707 3.868469 2.772991 1.977341 8 N 5.646127 6.166184 2.860143 2.972138 2.558308 9 N 2.566987 5.626515 5.365700 4.194064 5.144340 10 N 9.353276 11.720285 12.329625 11.738893 12.701432 11 C 6.848782 6.460707 4.317023 4.052108 3.211245 12 C 6.916584 6.803551 2.896607 4.281351 3.817112 13 C 4.688075 6.136205 2.741033 2.421633 2.518792 14 C 3.348990 4.910647 2.960773 1.379180 1.911650 15 C 3.678009 3.695004 2.419713 2.480577 2.911767 16 C 3.538168 2.338471 3.597906 2.802700 3.115460 17 C 4.645079 1.341852 3.985899 4.126630 4.327050 18 C 5.577741 2.406809 3.566662 5.044738 5.286406 19 C 5.778348 3.573365 2.345554 4.841570 5.065266 20 C 5.096126 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865614 3.263614 2.399339 3.203571 22 C 1.743707 5.002674 4.685253 2.898313 3.849535 23 C 1.714024 5.962357 7.068382 4.493975 5.398819 24 C 2.543261 6.132246 6.679313 4.928550 5.885527 25 C 3.989094 7.154856 7.740757 6.384830 7.345174 26 C 4.700824 8.026399 9.074629 7.347278 8.293487 27 C 6.077146 9.111934 10.125515 8.682335 9.635453 28 C 6.764248 9.412966 10.019501 9.154307 10.116570 29 C 6.302510 8.693409 8.837999 8.413319 9.367001 30 C 4.986088 7.548610 7.618168 7.027713 7.980334 31 C 8.197793 10.674646 11.283787 10.585256 11.547745 32 H 7.361215 6.705646 5.273932 4.631858 3.698059 33 H 7.418532 7.315735 2.691176 4.967174 4.657723 34 H 2.937168 2.588783 4.475636 2.434939 2.754508 35 H 6.193820 2.679306 4.498694 6.012968 6.304578 36 H 3.745039 5.611559 3.075763 3.328960 4.064923 37 H 2.444076 6.549912 8.098744 5.260716 6.107857 38 H 4.422186 8.032233 9.402962 7.198742 8.112112 39 H 6.774795 9.871418 11.138654 9.475025 10.415194 40 H 7.130331 9.177179 8.989419 9.034952 9.971958 41 H 4.923528 7.136900 6.698012 6.582521 7.508554 42 H 5.270308 6.515807 2.260344 3.356432 3.554518 43 H 4.715029 6.956380 3.797841 2.586179 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613639 6.142411 0.000000 10 N 15.679420 14.228788 13.668339 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411911 12 C 1.322275 2.198669 1.340933 7.190758 14.595182 13 C 3.609399 2.432195 1.454953 4.901666 12.349668 14 C 4.488270 2.864500 2.437875 3.775628 11.377367 15 C 4.915408 3.691514 3.263983 3.600063 10.978081 16 C 5.555296 4.180272 4.192454 4.007722 11.111567 17 C 6.122096 5.108219 5.111470 4.807800 11.350936 18 C 6.361700 5.763187 5.466676 5.079980 11.219890 19 C 5.576889 5.237809 4.670611 5.041924 11.449514 20 C 4.686532 4.161521 3.462297 4.531243 11.492485 21 C 5.775038 4.321938 3.753619 2.410102 9.955207 22 C 7.085035 5.388710 5.041789 1.300436 8.874857 23 C 9.194622 7.251435 7.177769 2.308172 7.766687 24 C 9.301470 7.561521 7.250260 1.377886 6.863524 25 C 10.628111 8.973854 8.577754 2.459862 5.388412 26 C 11.808449 10.036621 9.746792 3.743274 4.831439 27 C 13.042240 11.338134 10.981762 4.881281 3.509001 28 C 13.212299 11.681715 11.180700 5.072602 2.595985 29 C 12.179394 10.793783 10.188044 4.224940 3.509209 30 C 10.851715 9.419300 8.846522 2.838550 4.832665 31 C 14.573355 13.090207 12.553231 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167347 33 H 2.153130 3.226282 2.128805 7.334079 14.511018 34 H 5.897569 4.200331 4.476093 4.094660 11.189407 35 H 7.399929 6.847002 6.547241 5.493381 10.938726 36 H 6.015437 4.867955 4.027128 2.570919 9.722683 37 H 10.054391 8.028681 8.069319 3.351734 7.732549 38 H 11.851655 9.951783 9.798094 4.099826 5.634580 39 H 13.955105 12.179484 11.888615 5.847270 3.488691 40 H 12.497600 11.269326 10.562870 4.858268 3.489141 41 H 10.071940 8.789786 8.115175 2.463280 5.650657 42 H 3.932037 3.305300 2.070214 4.945982 12.132892 43 H 4.146372 2.796717 2.086459 5.128195 12.457058 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622997 1.516489 0.000000 15 C 4.629359 4.123024 2.682800 1.561080 0.000000 16 C 5.025361 5.057732 3.890809 2.586368 1.481426 17 C 5.716842 5.738378 4.980423 3.819995 2.454095 18 C 6.261059 5.853373 5.294534 4.365568 2.817836 19 C 5.704939 4.907190 4.481129 3.867745 2.423448 20 C 4.782432 3.852317 3.153297 2.666036 1.471743 21 C 5.471571 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881264 2.616002 2.671823 23 C 8.507115 8.406365 6.082137 4.783873 4.869880 24 C 8.797281 8.378395 6.037017 4.829446 4.722912 25 C 10.196237 9.648303 7.316586 6.184803 5.963665 26 C 11.282797 10.874415 8.502437 7.332019 7.178500 27 C 12.574576 12.065834 9.706698 8.583202 8.357186 28 C 12.881177 12.164770 9.877784 8.846276 8.505144 29 C 11.952390 11.092086 8.887305 7.932196 7.518685 30 C 10.587287 9.787427 7.557523 6.560822 6.186064 31 C 14.280099 13.503413 11.240098 10.244279 9.867140 32 H 1.080355 3.137476 4.463971 4.873773 5.391560 33 H 3.152772 1.080372 2.872422 4.072030 4.445602 34 H 5.138622 5.500286 4.171084 2.766558 2.224155 35 H 7.323289 6.900826 6.326378 5.359049 3.800849 36 H 5.939383 4.879088 2.758616 2.181423 2.210490 37 H 9.279951 9.329142 7.023069 5.722472 5.843466 38 H 11.212693 10.992909 8.606555 7.387126 7.346695 39 H 13.428540 13.008418 10.625871 9.478746 9.294116 40 H 12.381017 11.369747 9.269468 8.414297 7.924106 41 H 9.909863 8.972040 6.838801 5.934337 5.485641 42 H 4.145096 2.665502 1.087020 2.177647 2.912373 43 H 3.901952 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635644 3.735153 4.064130 3.638579 2.650384 22 C 3.088370 4.139084 4.661241 4.591741 3.875061 23 C 4.716076 5.576925 6.322557 6.625169 6.135166 24 C 4.820118 5.567367 6.005868 6.185852 5.769728 25 C 6.075342 6.647365 6.897896 7.102190 6.835440 26 C 7.137197 7.689912 8.054303 8.375424 8.134603 27 C 8.345717 8.795477 9.026585 9.347218 9.197952 28 C 8.632308 8.989452 8.995000 9.218590 9.148828 29 C 7.789011 8.126780 7.985712 8.088075 8.024974 30 C 6.479265 6.917481 6.872396 6.948597 6.786129 31 C 9.998287 10.283554 10.205772 10.433501 10.432278 32 H 5.543518 6.153890 6.823969 6.425038 5.615834 33 H 5.554501 6.156373 6.029310 4.912825 3.903062 34 H 1.082996 2.110159 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477745 4.391171 4.382848 3.706783 2.727241 37 H 5.538701 6.343016 7.178192 7.586838 7.140625 38 H 7.180209 7.801737 8.350014 8.741219 8.442121 39 H 9.202534 9.649353 9.952530 10.335126 10.190251 40 H 8.292320 8.546655 8.225741 8.240585 8.248798 41 H 5.941942 6.361964 6.167983 6.101264 5.931856 42 H 4.316170 5.255655 5.274912 4.260175 2.958734 43 H 4.670120 5.864179 6.283160 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101130 4.723530 3.020203 2.507348 1.401436 27 C 7.285837 5.975335 4.404331 3.778571 2.422152 28 C 7.450688 6.306146 5.207819 4.267557 2.792428 29 C 6.488085 5.517791 4.955996 3.765228 2.422362 30 C 5.126166 4.131388 3.775029 2.485998 1.400789 31 C 8.831463 7.726742 6.621626 5.705491 4.230374 32 H 6.296891 7.325054 9.051813 9.462791 10.891220 33 H 5.004973 6.456935 8.791572 8.601668 9.775847 34 H 2.958141 3.053652 4.256830 4.663260 6.006593 35 H 4.883028 5.287800 6.704068 6.300498 7.007227 36 H 1.085502 2.132784 4.487669 3.915024 4.949389 37 H 4.931486 3.482850 1.080120 2.213146 2.946127 38 H 6.298764 4.843956 2.718308 2.735406 2.162881 39 H 8.231340 6.870262 5.065257 4.654262 3.406316 40 H 6.949020 6.155086 5.899669 4.635165 3.406708 41 H 4.468484 3.732842 4.043494 2.677251 2.147343 42 H 2.751396 4.143583 6.476907 6.201940 7.348838 43 H 3.087868 4.117738 6.093367 6.142535 7.422055 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722540 32 H 11.914594 13.233866 13.614324 12.740362 11.365443 33 H 11.060175 12.182093 12.161556 11.015165 9.765921 34 H 6.922455 8.202433 8.661291 7.960851 6.634275 35 H 8.106347 8.962548 8.855207 7.870210 6.884379 36 H 6.273915 7.337919 7.316699 6.226651 4.934865 37 H 2.908711 4.244484 5.284217 5.315794 4.317765 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616889 9.731604 9.749158 8.657194 7.387725 43 H 8.526268 9.742013 9.984974 9.069895 7.752612 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451784 4.168978 0.000000 34 H 10.057373 5.527582 6.131627 0.000000 35 H 9.979661 7.853125 7.020152 4.186052 0.000000 36 H 8.635839 6.862490 4.858609 3.969165 5.131834 37 H 6.626484 9.746354 9.768486 4.951594 7.501960 38 H 4.586215 11.770009 11.276507 6.804531 8.461761 39 H 2.674239 14.047498 13.163643 8.978617 9.868252 40 H 2.674211 13.214403 11.194991 8.584188 8.048886 41 H 4.599807 10.737220 8.879322 6.247345 6.224054 42 H 11.057759 5.194290 2.568195 4.800133 6.248911 43 H 11.347474 4.809826 3.514359 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627792 2.240318 0.000000 39 H 8.339337 4.694287 2.459222 0.000000 40 H 6.545384 6.338959 4.959201 4.302043 0.000000 41 H 4.125839 4.793296 4.296658 4.958209 2.482235 42 H 2.485728 7.482179 8.852098 10.702888 8.919416 43 H 3.242410 6.968737 8.564087 10.616197 9.503395 41 42 43 41 H 0.000000 42 H 6.563790 0.000000 43 H 7.116106 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423388253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000028 0.000020 -0.000013 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1186 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2125 1810. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000000157 -0.000000999 2 9 0.000000237 0.000001405 -0.000000116 3 9 0.000000268 0.000001314 0.000001005 4 8 0.000000089 0.000000940 -0.000000722 5 1 0.000000181 0.000001196 -0.000000973 6 7 0.000000426 0.000002465 0.000000099 7 7 0.000000324 0.000001955 -0.000000519 8 7 0.000000216 0.000001502 -0.000000027 9 7 -0.000000210 -0.000000682 -0.000000051 10 7 -0.000000588 -0.000003644 0.000000514 11 6 0.000000388 0.000002409 -0.000000304 12 6 0.000000416 0.000001975 0.000000508 13 6 0.000000121 0.000000957 0.000000070 14 6 0.000000231 0.000000712 -0.000000199 15 6 0.000000126 0.000000855 0.000000245 16 6 0.000000192 0.000000997 -0.000000126 17 6 0.000000241 0.000001403 0.000000180 18 6 0.000000289 0.000001069 0.000000850 19 6 0.000000196 0.000001206 0.000001093 20 6 0.000000250 0.000001094 0.000000748 21 6 0.000000029 0.000000224 0.000000080 22 6 0.000000017 -0.000000195 -0.000000278 23 6 -0.000000201 -0.000000755 -0.000000980 24 6 -0.000000166 -0.000001083 -0.000000394 25 6 -0.000000275 -0.000001589 -0.000000209 26 6 -0.000000356 -0.000001963 -0.000000628 27 6 -0.000000475 -0.000002526 -0.000000429 28 6 -0.000000430 -0.000002645 0.000000147 29 6 -0.000000361 -0.000002288 0.000000603 30 6 -0.000000297 -0.000001784 0.000000359 31 6 -0.000000597 -0.000003178 0.000000627 32 1 0.000000463 0.000002777 -0.000000705 33 1 0.000000385 0.000001895 0.000000820 34 1 0.000000126 0.000000960 -0.000000581 35 1 0.000000265 0.000001106 0.000001007 36 1 0.000000035 0.000000084 0.000000455 37 1 -0.000000259 -0.000001032 -0.000001373 38 1 -0.000000415 -0.000001924 -0.000001071 39 1 -0.000000555 -0.000002840 -0.000000689 40 1 -0.000000343 -0.000002361 0.000001071 41 1 -0.000000194 -0.000001427 0.000000691 42 1 0.000000181 0.000000809 0.000000475 43 1 0.000000159 0.000000765 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 115 DE= 5.91D-12 DEPred=-2.09D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00149 0.00169 0.00240 0.00610 Eigenvalues --- 0.00684 0.01063 0.01448 0.01590 0.01705 Eigenvalues --- 0.01762 0.01815 0.01867 0.01961 0.02032 Eigenvalues --- 0.02090 0.02094 0.02140 0.02147 0.02170 Eigenvalues --- 0.02186 0.02201 0.02204 0.02222 0.02314 Eigenvalues --- 0.02428 0.02487 0.02554 0.02629 0.02778 Eigenvalues --- 0.03076 0.03316 0.03706 0.04905 0.05435 Eigenvalues --- 0.05524 0.05773 0.06424 0.06603 0.07083 Eigenvalues --- 0.07336 0.07626 0.08580 0.09765 0.10483 Eigenvalues --- 0.11763 0.12935 0.13237 0.14733 0.15071 Eigenvalues --- 0.15351 0.15873 0.15966 0.15987 0.16003 Eigenvalues --- 0.16085 0.17128 0.17722 0.18470 0.20210 Eigenvalues --- 0.21024 0.21835 0.21954 0.22514 0.23086 Eigenvalues --- 0.23602 0.23974 0.24115 0.24200 0.24674 Eigenvalues --- 0.24957 0.25618 0.26563 0.27242 0.27701 Eigenvalues --- 0.28520 0.30154 0.30795 0.31539 0.32267 Eigenvalues --- 0.32737 0.33360 0.33966 0.34463 0.34735 Eigenvalues --- 0.34998 0.35042 0.35223 0.35347 0.35419 Eigenvalues --- 0.35440 0.35537 0.35683 0.35923 0.36062 Eigenvalues --- 0.36278 0.36788 0.38816 0.38940 0.41075 Eigenvalues --- 0.42063 0.42516 0.44458 0.45865 0.46064 Eigenvalues --- 0.46491 0.46791 0.48108 0.48658 0.49299 Eigenvalues --- 0.49784 0.51273 0.51466 0.52168 0.52811 Eigenvalues --- 0.53966 0.55381 0.56820 0.58875 0.60017 Eigenvalues --- 0.63310 0.66038 1.29320 Eigenvalue 1 is 1.31D-05 Eigenvector: D88 D87 D86 D85 D79 1 -0.48533 -0.48457 -0.47085 -0.47010 0.07582 D75 D83 D77 D80 D21 1 0.06640 -0.06366 0.06272 0.06240 -0.06178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.80854230D-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: 0.81020 0.18980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.751164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649366 5.299954 7.297986 2 9 0 -1.111981 7.919027 3.843904 3 9 0 3.888031 9.620481 3.884605 4 8 0 3.115835 5.624277 4.903870 5 1 0 3.257136 5.387583 3.965585 6 7 0 5.254072 7.458854 0.949416 7 7 0 4.347816 6.054543 2.457121 8 7 0 4.950356 7.089353 3.081320 9 7 0 2.054747 7.542576 8.479398 10 7 0 -0.391113 9.414548 15.446014 11 6 0 4.553208 6.322042 1.180071 12 6 0 5.482203 7.915815 2.169069 13 6 0 4.939613 7.173848 4.533778 14 6 0 3.540222 6.926816 5.063323 15 6 0 2.419418 8.004969 4.927826 16 6 0 1.063704 7.508230 4.596294 17 6 0 0.116924 8.358486 4.155733 18 6 0 0.344865 9.789864 4.256578 19 6 0 1.632339 10.179318 4.202697 20 6 0 2.658072 9.344005 4.365638 21 6 0 3.076230 7.577516 6.296752 22 6 0 2.297386 6.917379 7.365221 23 6 0 1.011283 5.521759 8.873274 24 6 0 1.324767 6.764747 9.351568 25 6 0 0.953787 7.318425 10.667677 26 6 0 0.291794 6.537768 11.624944 27 6 0 -0.057294 7.071982 12.854867 28 6 0 0.257860 8.405329 13.143960 29 6 0 0.922012 9.194957 12.199164 30 6 0 1.265440 8.650000 10.970977 31 6 0 -0.101659 8.964300 14.419103 32 1 0 4.184404 5.675257 0.397242 33 1 0 6.010533 8.819296 2.437009 34 1 0 0.834931 6.457441 4.724298 35 1 0 -0.487030 10.425643 4.554534 36 1 0 3.703387 8.371753 6.689404 37 1 0 0.448379 4.732517 9.349608 38 1 0 0.048684 5.501887 11.415361 39 1 0 -0.569135 6.464367 13.592447 40 1 0 1.163726 10.226422 12.429818 41 1 0 1.779256 9.252146 10.231318 42 1 0 5.326235 8.148697 4.819793 43 1 0 5.585190 6.391821 4.942434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139578 0.000000 3 F 5.943883 5.281734 0.000000 4 O 2.826218 4.925833 4.195812 0.000000 5 H 3.701013 5.050960 4.280422 0.977941 0.000000 6 N 7.613088 7.008313 3.892819 4.855454 4.168357 7 N 5.593301 5.933705 3.868467 2.772992 1.977343 8 N 5.646128 6.166184 2.860142 2.972138 2.558309 9 N 2.566987 5.626516 5.365700 4.194065 5.144340 10 N 9.353277 11.720289 12.329625 11.738894 12.701433 11 C 6.848784 6.460707 4.317021 4.052110 3.211247 12 C 6.916586 6.803554 2.896608 4.281353 3.817113 13 C 4.688076 6.136205 2.741034 2.421633 2.518792 14 C 3.348991 4.910647 2.960773 1.379180 1.911650 15 C 3.678008 3.695004 2.419713 2.480577 2.911767 16 C 3.538167 2.338471 3.597906 2.802700 3.115459 17 C 4.645078 1.341853 3.985898 4.126630 4.327048 18 C 5.577740 2.406809 3.566662 5.044738 5.286405 19 C 5.778347 3.573365 2.345554 4.841570 5.065265 20 C 5.096126 4.063997 1.349307 3.786240 4.021467 21 C 2.868048 4.865614 3.263614 2.399339 3.203571 22 C 1.743707 5.002675 4.685253 2.898314 3.849535 23 C 1.714024 5.962357 7.068381 4.493976 5.398821 24 C 2.543261 6.132248 6.679313 4.928550 5.885527 25 C 3.989094 7.154858 7.740756 6.384830 7.345175 26 C 4.700824 8.026396 9.074628 7.347279 8.293488 27 C 6.077145 9.111932 10.125514 8.682336 9.635454 28 C 6.764248 9.412970 10.019500 9.154308 10.116571 29 C 6.302510 8.693417 8.837999 8.413319 9.367002 30 C 4.986088 7.548617 7.618168 7.027713 7.980334 31 C 8.197793 10.674651 11.283786 10.585257 11.547746 32 H 7.361219 6.705645 5.273930 4.631861 3.698061 33 H 7.418534 7.315739 2.691180 4.967175 4.657725 34 H 2.937167 2.588783 4.475637 2.434939 2.754508 35 H 6.193820 2.679306 4.498694 6.012968 6.304577 36 H 3.745040 5.611559 3.075762 3.328960 4.064923 37 H 2.444076 6.549912 8.098744 5.260717 6.107858 38 H 4.422186 8.032226 9.402961 7.198743 8.112113 39 H 6.774794 9.871414 11.138652 9.475026 10.415195 40 H 7.130331 9.177191 8.989419 9.034952 9.971959 41 H 4.923528 7.136912 6.698012 6.582521 7.508554 42 H 5.270308 6.515807 2.260344 3.356432 3.554518 43 H 4.715031 6.956380 3.797842 2.586180 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613640 6.142411 0.000000 10 N 15.679420 14.228789 13.668339 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411912 12 C 1.322275 2.198668 1.340933 7.190759 14.595181 13 C 3.609399 2.432195 1.454953 4.901666 12.349667 14 C 4.488271 2.864499 2.437875 3.775628 11.377367 15 C 4.915410 3.691513 3.263983 3.600063 10.978081 16 C 5.555299 4.180270 4.192454 4.007723 11.111569 17 C 6.122099 5.108217 5.111470 4.807801 11.350939 18 C 6.361702 5.763184 5.466676 5.079981 11.219893 19 C 5.576891 5.237807 4.670611 5.041925 11.449516 20 C 4.686533 4.161518 3.462296 4.531243 11.492486 21 C 5.775039 4.321937 3.753619 2.410102 9.955208 22 C 7.085037 5.388710 5.041789 1.300436 8.874857 23 C 9.194625 7.251436 7.177770 2.308172 7.766687 24 C 9.301472 7.561522 7.250260 1.377886 6.863524 25 C 10.628112 8.973854 8.577753 2.459862 5.388413 26 C 11.808450 10.036623 9.746792 3.743274 4.831439 27 C 13.042241 11.338135 10.981762 4.881282 3.509001 28 C 13.212300 11.681715 11.180700 5.072602 2.595986 29 C 12.179394 10.793783 10.188043 4.224939 3.509209 30 C 10.851715 9.419299 8.846521 2.838549 4.832665 31 C 14.573355 13.090207 12.553231 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167349 33 H 2.153130 3.226282 2.128805 7.334079 14.511016 34 H 5.897573 4.200330 4.476094 4.094661 11.189409 35 H 7.399930 6.846999 6.547241 5.493384 10.938731 36 H 6.015437 4.867954 4.027128 2.570919 9.722683 37 H 10.054393 8.028682 8.069319 3.351734 7.732550 38 H 11.851658 9.951785 9.798096 4.099827 5.634581 39 H 13.955106 12.179485 11.888616 5.847270 3.488692 40 H 12.497599 11.269325 10.562868 4.858268 3.489141 41 H 10.071939 8.789785 8.115173 2.463280 5.650657 42 H 3.932036 3.305300 2.070214 4.945981 12.132890 43 H 4.146371 2.796718 2.086459 5.128195 12.457057 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622998 1.516489 0.000000 15 C 4.629360 4.123026 2.682800 1.561081 0.000000 16 C 5.025362 5.057735 3.890809 2.586368 1.481426 17 C 5.716842 5.738380 4.980423 3.819995 2.454095 18 C 6.261057 5.853375 5.294534 4.365568 2.817836 19 C 5.704938 4.907193 4.481130 3.867746 2.423448 20 C 4.782430 3.852319 3.153297 2.666037 1.471743 21 C 5.471572 4.789668 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881264 2.616002 2.671823 23 C 8.507118 8.406366 6.082138 4.783874 4.869880 24 C 8.797282 8.378396 6.037017 4.829446 4.722912 25 C 10.196238 9.648303 7.316586 6.184803 5.963665 26 C 11.282799 10.874416 8.502438 7.332020 7.178499 27 C 12.574578 12.065835 9.706698 8.583202 8.357185 28 C 12.881178 12.164770 9.877783 8.846276 8.505144 29 C 11.952390 11.092085 8.887303 7.932195 7.518687 30 C 10.587287 9.787426 7.557520 6.560822 6.186066 31 C 14.280100 13.503413 11.240098 10.244279 9.867141 32 H 1.080356 3.137476 4.463971 4.873774 5.391560 33 H 3.152772 1.080372 2.872422 4.072031 4.445605 34 H 5.138624 5.500290 4.171085 2.766559 2.224155 35 H 7.323288 6.900828 6.326378 5.359050 3.800849 36 H 5.939382 4.879088 2.758615 2.181423 2.210489 37 H 9.279954 9.329143 7.023069 5.722472 5.843466 38 H 11.212695 10.992911 8.606557 7.387127 7.346693 39 H 13.428542 13.008419 10.625872 9.478747 9.294114 40 H 12.381017 11.369746 9.269465 8.414296 7.924108 41 H 9.909864 8.972038 6.838798 5.934336 5.485644 42 H 4.145095 2.665501 1.087020 2.177646 2.912373 43 H 3.901952 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735153 4.064130 3.638579 2.650384 22 C 3.088371 4.139084 4.661241 4.591742 3.875062 23 C 4.716076 5.576925 6.322556 6.625168 6.135165 24 C 4.820119 5.567368 6.005869 6.185852 5.769728 25 C 6.075343 6.647367 6.897897 7.102190 6.835440 26 C 7.137195 7.689909 8.054301 8.375422 8.134602 27 C 8.345716 8.795475 9.026583 9.347216 9.197951 28 C 8.632309 8.989454 8.995003 9.218591 9.148829 29 C 7.789015 8.126786 7.985718 8.088079 8.024976 30 C 6.479269 6.917487 6.872402 6.948601 6.786131 31 C 9.998289 10.283557 10.205775 10.433502 10.432278 32 H 5.543518 6.153890 6.823967 6.425036 5.615832 33 H 5.554505 6.156377 6.029314 4.912829 3.903066 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382848 3.706783 2.727241 37 H 5.538700 6.343016 7.178191 7.586837 7.140625 38 H 7.180205 7.801731 8.350008 8.741215 8.442118 39 H 9.202531 9.649349 9.952527 10.335123 10.190249 40 H 8.292326 8.546664 8.225750 8.240591 8.248801 41 H 5.941949 6.361974 6.167993 6.101271 5.931860 42 H 4.316170 5.255655 5.274912 4.260175 2.958735 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101130 4.723530 3.020203 2.507348 1.401436 27 C 7.285837 5.975335 4.404331 3.778571 2.422152 28 C 7.450688 6.306147 5.207819 4.267557 2.792428 29 C 6.488085 5.517791 4.955996 3.765228 2.422362 30 C 5.126165 4.131388 3.775029 2.485998 1.400789 31 C 8.831463 7.726742 6.621627 5.705492 4.230374 32 H 6.296892 7.325055 9.051816 9.462793 10.891222 33 H 5.004974 6.456936 8.791573 8.601668 9.775847 34 H 2.958141 3.053652 4.256830 4.663261 6.006594 35 H 4.883029 5.287802 6.704068 6.300500 7.007230 36 H 1.085502 2.132784 4.487669 3.915024 4.949389 37 H 4.931486 3.482850 1.080120 2.213147 2.946128 38 H 6.298764 4.843956 2.718308 2.735406 2.162881 39 H 8.231340 6.870262 5.065257 4.654262 3.406316 40 H 6.949020 6.155086 5.899669 4.635165 3.406708 41 H 4.468483 3.732842 4.043495 2.677251 2.147343 42 H 2.751396 4.143583 6.476907 6.201939 7.348837 43 H 3.087868 4.117738 6.093369 6.142536 7.422055 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914597 13.233868 13.614325 12.740363 11.365444 33 H 11.060176 12.182093 12.161555 11.015164 9.765920 34 H 6.922454 8.202432 8.661293 7.960855 6.634279 35 H 8.106345 8.962547 8.855212 7.870220 6.884389 36 H 6.273916 7.337919 7.316698 6.226649 4.934863 37 H 2.908712 4.244484 5.284217 5.315795 4.317766 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616889 9.731604 9.749156 8.657191 7.387722 43 H 8.526270 9.742015 9.984974 9.069892 7.752610 31 32 33 34 35 31 C 0.000000 32 H 15.026667 0.000000 33 H 13.451784 4.168978 0.000000 34 H 10.057375 5.527584 6.131631 0.000000 35 H 9.979667 7.853123 7.020156 4.186052 0.000000 36 H 8.635839 6.862490 4.858609 3.969165 5.131835 37 H 6.626485 9.746358 9.768487 4.951594 7.501960 38 H 4.586215 11.770011 11.276508 6.804527 8.461755 39 H 2.674240 14.047500 13.163644 8.978615 9.868248 40 H 2.674211 13.214404 11.194988 8.584193 8.048899 41 H 4.599808 10.737221 8.879320 6.247351 6.224068 42 H 11.057757 5.194289 2.568195 4.800133 6.248912 43 H 11.347474 4.809827 3.514357 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627793 2.240317 0.000000 39 H 8.339338 4.694286 2.459222 0.000000 40 H 6.545381 6.338960 4.959201 4.302043 0.000000 41 H 4.125837 4.793296 4.296658 4.958209 2.482235 42 H 2.485727 7.482179 8.852100 10.702888 8.919411 43 H 3.242410 6.968738 8.564092 10.616201 9.503391 41 42 43 41 H 0.000000 42 H 6.563785 0.000000 43 H 7.116101 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422355652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2482 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000193 -0.000001022 2 9 0.000000377 0.000001461 -0.000000059 3 9 0.000000358 0.000001288 0.000000975 4 8 0.000000101 0.000000764 -0.000000877 5 1 0.000000163 0.000001266 -0.000000812 6 7 0.000000456 0.000002569 0.000000181 7 7 0.000000357 0.000001867 -0.000000584 8 7 0.000000232 0.000001553 0.000000057 9 7 -0.000000076 -0.000000680 -0.000000042 10 7 -0.000000618 -0.000003655 0.000000586 11 6 0.000000331 0.000002288 -0.000000247 12 6 0.000000388 0.000002069 0.000000322 13 6 0.000000242 0.000000972 -0.000000010 14 6 0.000000083 0.000000877 -0.000000168 15 6 0.000000307 0.000000755 0.000000211 16 6 0.000000151 0.000001079 -0.000000136 17 6 -0.000000004 0.000001179 0.000000083 18 6 0.000000334 0.000001293 0.000000820 19 6 0.000000287 0.000001083 0.000001090 20 6 0.000000078 0.000001199 0.000000848 21 6 0.000000082 0.000000254 0.000000030 22 6 -0.000000082 -0.000000119 -0.000000263 23 6 -0.000000185 -0.000000862 -0.000001003 24 6 -0.000000245 -0.000001035 -0.000000412 25 6 -0.000000310 -0.000001615 -0.000000207 26 6 -0.000000344 -0.000002019 -0.000000628 27 6 -0.000000470 -0.000002625 -0.000000372 28 6 -0.000000455 -0.000002680 0.000000167 29 6 -0.000000336 -0.000002184 0.000000495 30 6 -0.000000304 -0.000001733 0.000000391 31 6 -0.000000556 -0.000003155 0.000000521 32 1 0.000000437 0.000002768 -0.000000680 33 1 0.000000380 0.000001862 0.000000862 34 1 0.000000143 0.000000939 -0.000000586 35 1 0.000000254 0.000001051 0.000001050 36 1 0.000000044 0.000000035 0.000000478 37 1 -0.000000256 -0.000001002 -0.000001357 38 1 -0.000000364 -0.000001889 -0.000001044 39 1 -0.000000514 -0.000002834 -0.000000674 40 1 -0.000000389 -0.000002355 0.000001073 41 1 -0.000000242 -0.000001427 0.000000692 42 1 0.000000178 0.000000813 0.000000503 43 1 0.000000088 0.000000779 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000050 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 116 DE= 2.82D-11 DEPred=-1.75D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00050 0.00136 0.00209 0.00620 Eigenvalues --- 0.00739 0.01093 0.01420 0.01579 0.01664 Eigenvalues --- 0.01721 0.01799 0.01864 0.01964 0.01971 Eigenvalues --- 0.02040 0.02096 0.02111 0.02147 0.02159 Eigenvalues --- 0.02182 0.02199 0.02206 0.02241 0.02281 Eigenvalues --- 0.02297 0.02456 0.02539 0.02631 0.02753 Eigenvalues --- 0.03081 0.03200 0.04190 0.04409 0.04737 Eigenvalues --- 0.05440 0.05730 0.06355 0.06666 0.07148 Eigenvalues --- 0.07334 0.07812 0.08801 0.10355 0.11861 Eigenvalues --- 0.12424 0.13054 0.13349 0.14261 0.14935 Eigenvalues --- 0.15389 0.15827 0.15942 0.15993 0.16043 Eigenvalues --- 0.16146 0.17221 0.17728 0.18978 0.20493 Eigenvalues --- 0.21121 0.21217 0.22034 0.22299 0.22945 Eigenvalues --- 0.23231 0.23988 0.24066 0.24621 0.24899 Eigenvalues --- 0.25283 0.25856 0.26381 0.27552 0.27688 Eigenvalues --- 0.28045 0.29616 0.30633 0.31446 0.32151 Eigenvalues --- 0.32746 0.33886 0.33956 0.34486 0.34626 Eigenvalues --- 0.34969 0.35208 0.35298 0.35399 0.35435 Eigenvalues --- 0.35461 0.35543 0.35752 0.35922 0.36015 Eigenvalues --- 0.36164 0.37522 0.37898 0.39391 0.40256 Eigenvalues --- 0.42000 0.42815 0.44766 0.45734 0.46073 Eigenvalues --- 0.46884 0.47480 0.48438 0.48805 0.50700 Eigenvalues --- 0.51131 0.51774 0.52229 0.52848 0.53697 Eigenvalues --- 0.55687 0.56833 0.58750 0.59601 0.63148 Eigenvalues --- 0.65891 0.74423 1.29094 Eigenvalue 1 is 2.53D-06 Eigenvector: D87 D88 D85 D86 D92 1 0.50591 0.49615 0.48267 0.47291 0.06462 D83 D90 D25 D99 D24 1 0.06190 0.05491 0.05317 -0.05273 0.05128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.44274181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21661 0.78339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 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1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 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0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.462074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649377 5.299949 7.297989 2 9 0 -1.111983 7.919040 3.843926 3 9 0 3.888033 9.620481 3.884601 4 8 0 3.115835 5.624276 4.903867 5 1 0 3.257135 5.387582 3.965582 6 7 0 5.254065 7.458850 0.949410 7 7 0 4.347814 6.054538 2.457118 8 7 0 4.950354 7.089350 3.081315 9 7 0 2.054751 7.542575 8.479397 10 7 0 -0.391133 9.414553 15.446003 11 6 0 4.553203 6.322036 1.180068 12 6 0 5.482198 7.915812 2.169063 13 6 0 4.939614 7.173845 4.533773 14 6 0 3.540224 6.926815 5.063320 15 6 0 2.419423 8.004970 4.927829 16 6 0 1.063706 7.508236 4.596302 17 6 0 0.116925 8.358495 4.155749 18 6 0 0.344870 9.789872 4.256599 19 6 0 1.632345 10.179322 4.202710 20 6 0 2.658077 9.344007 4.365643 21 6 0 3.076237 7.577513 6.296752 22 6 0 2.297393 6.917377 7.365222 23 6 0 1.011293 5.521755 8.873275 24 6 0 1.324772 6.764744 9.351567 25 6 0 0.953788 7.318424 10.667674 26 6 0 0.291800 6.537765 11.624943 27 6 0 -0.057292 7.071981 12.854865 28 6 0 0.257851 8.405330 13.143954 29 6 0 0.921998 9.194961 12.199156 30 6 0 1.265430 8.650002 10.970971 31 6 0 -0.101674 8.964304 14.419094 32 1 0 4.184399 5.675250 0.397240 33 1 0 6.010526 8.819295 2.437001 34 1 0 0.834932 6.457446 4.724303 35 1 0 -0.487021 10.425652 4.554564 36 1 0 3.703397 8.371748 6.689405 37 1 0 0.448390 4.732512 9.349610 38 1 0 0.048698 5.501882 11.415364 39 1 0 -0.569129 6.464364 13.592447 40 1 0 1.163704 10.226429 12.429806 41 1 0 1.779242 9.252149 10.231310 42 1 0 5.326238 8.148694 4.819787 43 1 0 5.585192 6.391818 4.942427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139581 0.000000 3 F 5.943886 5.281733 0.000000 4 O 2.826218 4.925836 4.195812 0.000000 5 H 3.701013 5.050967 4.280423 0.977941 0.000000 6 N 7.613086 7.008321 3.892819 4.855452 4.168354 7 N 5.593299 5.933716 3.868469 2.772991 1.977340 8 N 5.646127 6.166189 2.860143 2.972137 2.558307 9 N 2.566987 5.626501 5.365702 4.194066 5.144341 10 N 9.353277 11.720255 12.329626 11.738895 12.701434 11 C 6.848783 6.460720 4.317023 4.052108 3.211244 12 C 6.916584 6.803558 2.896607 4.281351 3.817110 13 C 4.688074 6.136207 2.741035 2.421633 2.518792 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480577 2.911769 16 C 3.538170 2.338472 3.597905 2.802701 3.115463 17 C 4.645081 1.341852 3.985898 4.126631 4.327055 18 C 5.577742 2.406809 3.566662 5.044739 5.286410 19 C 5.778349 3.573365 2.345554 4.841570 5.065268 20 C 5.096129 4.063997 1.349307 3.786241 4.021469 21 C 2.868048 4.865612 3.263618 2.399340 3.203572 22 C 1.743708 5.002668 4.685256 2.898314 3.849536 23 C 1.714024 5.962351 7.068384 4.493975 5.398821 24 C 2.543261 6.132233 6.679315 4.928551 5.885528 25 C 3.989094 7.154837 7.740758 6.384831 7.345175 26 C 4.700823 8.026379 9.074631 7.347279 8.293488 27 C 6.077145 9.111910 10.125516 8.682336 9.635455 28 C 6.764248 9.412940 10.019502 9.154309 10.116572 29 C 6.302510 8.693383 8.838000 8.413320 9.367002 30 C 4.986087 7.548587 7.618170 7.027714 7.980335 31 C 8.197793 10.674618 11.283788 10.585258 11.547746 32 H 7.361217 6.705662 5.273933 4.631858 3.698058 33 H 7.418532 7.315738 2.691175 4.967173 4.657722 34 H 2.937171 2.588783 4.475636 2.434940 2.754512 35 H 6.193820 2.679307 4.498694 6.012968 6.304582 36 H 3.745039 5.611557 3.075768 3.328960 4.064924 37 H 2.444076 6.549907 8.098747 5.260717 6.107858 38 H 4.422186 8.032217 9.402964 7.198743 8.112113 39 H 6.774794 9.871395 11.138655 9.475027 10.415195 40 H 7.130331 9.177152 8.989419 9.034953 9.971959 41 H 4.923528 7.136879 6.698013 6.582522 7.508555 42 H 5.270307 6.515806 2.260346 3.356432 3.554517 43 H 4.715028 6.956383 3.797843 2.586181 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613640 6.142412 0.000000 10 N 15.679421 14.228790 13.668342 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411912 12 C 1.322275 2.198669 1.340933 7.190759 14.595184 13 C 3.609399 2.432195 1.454953 4.901668 12.349672 14 C 4.488270 2.864500 2.437874 3.775629 11.377368 15 C 4.915411 3.691516 3.263983 3.600059 10.978075 16 C 5.555301 4.180277 4.192456 4.007715 11.111553 17 C 6.122106 5.108228 5.111475 4.807788 11.350912 18 C 6.361710 5.763195 5.466681 5.079967 11.219863 19 C 5.576898 5.237815 4.670614 5.041915 11.449496 20 C 4.686536 4.161524 3.462298 4.531239 11.492477 21 C 5.775040 4.321939 3.753619 2.410103 9.955208 22 C 7.085037 5.388711 5.041789 1.300436 8.874857 23 C 9.194623 7.251435 7.177769 2.308172 7.766687 24 C 9.301471 7.561522 7.250261 1.377886 6.863524 25 C 10.628112 8.973854 8.577754 2.459862 5.388413 26 C 11.808450 10.036622 9.746793 3.743274 4.831439 27 C 13.042241 11.338135 10.981763 4.881281 3.509001 28 C 13.212300 11.681716 11.180702 5.072602 2.595986 29 C 12.179395 10.793784 10.188046 4.224940 3.509209 30 C 10.851716 9.419300 8.846523 2.838549 4.832665 31 C 14.573356 13.090208 12.553234 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167348 33 H 2.153131 3.226282 2.128805 7.334079 14.511020 34 H 5.897573 4.200334 4.476094 4.094654 11.189395 35 H 7.399940 6.847010 6.547245 5.493364 10.938691 36 H 6.015439 4.867956 4.027128 2.570920 9.722686 37 H 10.054392 8.028681 8.069318 3.351734 7.732549 38 H 11.851657 9.951784 9.798095 4.099827 5.634581 39 H 13.955106 12.179485 11.888617 5.847270 3.488692 40 H 12.497601 11.269327 10.562872 4.858268 3.489141 41 H 10.071941 8.789787 8.115176 2.463280 5.650657 42 H 3.932037 3.305300 2.070214 4.945984 12.132897 43 H 4.146371 2.796717 2.086459 5.128198 12.457066 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629363 4.123025 2.682799 1.561080 0.000000 16 C 5.025368 5.057735 3.890809 2.586368 1.481427 17 C 5.716853 5.738383 4.980424 3.819996 2.454095 18 C 6.261070 5.853379 5.294535 4.365568 2.817836 19 C 5.704948 4.907195 4.481130 3.867745 2.423447 20 C 4.782436 3.852319 3.153297 2.666037 1.471744 21 C 5.471573 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881265 2.616002 2.671822 23 C 8.507116 8.406365 6.082137 4.783873 4.869880 24 C 8.797281 8.378396 6.037019 4.829447 4.722910 25 C 10.196238 9.648304 7.316588 6.184804 5.963661 26 C 11.282798 10.874416 8.502440 7.332020 7.178496 27 C 12.574577 12.065835 9.706701 8.583203 8.357182 28 C 12.881178 12.164772 9.877788 8.846277 8.505139 29 C 11.952391 11.092088 8.887308 7.932197 7.518680 30 C 10.587288 9.787428 7.557525 6.560823 6.186059 31 C 14.280100 13.503415 11.240102 10.244280 9.867135 32 H 1.080356 3.137476 4.463971 4.873775 5.391565 33 H 3.152772 1.080372 2.872422 4.072030 4.445601 34 H 5.138627 5.500288 4.171085 2.766559 2.224155 35 H 7.323302 6.900832 6.326377 5.359048 3.800848 36 H 5.939384 4.879089 2.758615 2.181423 2.210490 37 H 9.279952 9.329142 7.023069 5.722472 5.843466 38 H 11.212694 10.992910 8.606557 7.387127 7.346693 39 H 13.428541 13.008419 10.625874 9.478747 9.294111 40 H 12.381017 11.369749 9.269472 8.414298 7.924100 41 H 9.909864 8.972041 6.838804 5.934337 5.485636 42 H 4.145096 2.665502 1.087020 2.177646 2.912371 43 H 3.901951 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638577 2.650385 22 C 3.088367 4.139079 4.661235 4.591737 3.875061 23 C 4.716074 5.576920 6.322551 6.625165 6.135166 24 C 4.820112 5.567356 6.005856 6.185844 5.769726 25 C 6.075333 6.647349 6.897879 7.102178 6.835436 26 C 7.137188 7.689896 8.054286 8.375413 8.134599 27 C 8.345707 8.795459 9.026564 9.347205 9.197947 28 C 8.632296 8.989431 8.994977 9.218575 9.148822 29 C 7.788999 8.126759 7.985688 8.088059 8.024968 30 C 6.479254 6.917463 6.872375 6.948583 6.786123 31 C 9.998274 10.283532 10.205747 10.433484 10.432271 32 H 5.543526 6.153904 6.823983 6.425048 5.615840 33 H 5.554502 6.156376 6.029313 4.912827 3.903062 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382844 3.706782 2.727242 37 H 5.538699 6.343013 7.178188 7.586835 7.140625 38 H 7.180202 7.801724 8.350000 8.741211 8.442118 39 H 9.202523 9.649335 9.952510 10.335113 10.190246 40 H 8.292307 8.546633 8.225715 8.240567 8.248790 41 H 5.941931 6.361946 6.167961 6.101250 5.931850 42 H 4.316169 5.255654 5.274910 4.260173 2.958733 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101130 4.723530 3.020203 2.507347 1.401435 27 C 7.285837 5.975335 4.404331 3.778570 2.422152 28 C 7.450688 6.306146 5.207819 4.267557 2.792428 29 C 6.488086 5.517791 4.955996 3.765228 2.422362 30 C 5.126166 4.131388 3.775029 2.485998 1.400789 31 C 8.831463 7.726742 6.621627 5.705492 4.230374 32 H 6.296894 7.325056 9.051814 9.462792 10.891221 33 H 5.004973 6.456935 8.791571 8.601668 9.775848 34 H 2.958141 3.053650 4.256828 4.663255 6.006586 35 H 4.883024 5.287793 6.704060 6.300482 7.007205 36 H 1.085502 2.132784 4.487669 3.915025 4.949390 37 H 4.931486 3.482850 1.080120 2.213146 2.946127 38 H 6.298764 4.843956 2.718308 2.735406 2.162881 39 H 8.231340 6.870262 5.065257 4.654262 3.406316 40 H 6.949020 6.155086 5.899669 4.635165 3.406708 41 H 4.468484 3.732842 4.043494 2.677251 2.147343 42 H 2.751396 4.143583 6.476908 6.201942 7.348840 43 H 3.087867 4.117738 6.093368 6.142538 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914595 13.233867 13.614325 12.740363 11.365444 33 H 11.060176 12.182094 12.161557 11.015167 9.765922 34 H 6.922447 8.202424 8.661281 7.960841 6.634266 35 H 8.106325 8.962521 8.855177 7.870179 6.884352 36 H 6.273916 7.337920 7.316701 6.226653 4.934867 37 H 2.908711 4.244484 5.284217 5.315794 4.317765 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616891 9.731608 9.749162 8.657198 7.387728 43 H 8.526273 9.742019 9.984981 9.069901 7.752618 31 32 33 34 35 31 C 0.000000 32 H 15.026666 0.000000 33 H 13.451787 4.168978 0.000000 34 H 10.057362 5.527589 6.131628 0.000000 35 H 9.979629 7.853141 7.020155 4.186052 0.000000 36 H 8.635842 6.862493 4.858609 3.969165 5.131829 37 H 6.626485 9.746356 9.768486 4.951593 7.501954 38 H 4.586215 11.770010 11.276508 6.804525 8.461743 39 H 2.674239 14.047498 13.163644 8.978608 9.868226 40 H 2.674212 13.214404 11.194992 8.584177 8.048852 41 H 4.599808 10.737221 8.879323 6.247337 6.224027 42 H 11.057764 5.194290 2.568195 4.800132 6.248909 43 H 11.347482 4.809825 3.514358 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627793 2.240318 0.000000 39 H 8.339339 4.694286 2.459222 0.000000 40 H 6.545386 6.338959 4.959201 4.302043 0.000000 41 H 4.125842 4.793296 4.296658 4.958209 2.482235 42 H 2.485727 7.482179 8.852100 10.702891 8.919420 43 H 3.242408 6.968737 8.564091 10.616203 9.503401 41 42 43 41 H 0.000000 42 H 6.563793 0.000000 43 H 7.116111 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424758432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1929. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3290 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1929. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1218 347. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000000099 -0.000001084 2 9 0.000000199 0.000001418 -0.000000125 3 9 0.000000304 0.000001293 0.000000998 4 8 0.000000119 0.000000865 -0.000000713 5 1 0.000000165 0.000001288 -0.000000879 6 7 0.000000422 0.000002481 0.000000345 7 7 0.000000263 0.000001836 -0.000000433 8 7 0.000000380 0.000001663 0.000000019 9 7 -0.000000055 -0.000000677 0.000000075 10 7 -0.000000595 -0.000003625 0.000000662 11 6 0.000000478 0.000002509 -0.000000590 12 6 0.000000357 0.000001966 0.000000303 13 6 0.000000235 0.000000958 0.000000017 14 6 0.000000056 0.000000685 -0.000000142 15 6 0.000000034 0.000000933 0.000000121 16 6 0.000000206 0.000000989 -0.000000110 17 6 0.000000354 0.000001183 0.000000226 18 6 0.000000162 0.000001204 0.000000786 19 6 0.000000269 0.000001314 0.000001061 20 6 0.000000295 0.000000918 0.000000885 21 6 0.000000046 0.000000282 0.000000058 22 6 -0.000000071 -0.000000328 -0.000000350 23 6 -0.000000227 -0.000000874 -0.000000918 24 6 -0.000000227 -0.000001002 -0.000000509 25 6 -0.000000311 -0.000001621 -0.000000194 26 6 -0.000000465 -0.000002020 -0.000000489 27 6 -0.000000450 -0.000002567 -0.000000437 28 6 -0.000000460 -0.000002608 0.000000283 29 6 -0.000000344 -0.000002303 0.000000577 30 6 -0.000000252 -0.000001626 0.000000439 31 6 -0.000000532 -0.000003253 0.000000259 32 1 0.000000441 0.000002773 -0.000000650 33 1 0.000000354 0.000001777 0.000000803 34 1 0.000000141 0.000001047 -0.000000594 35 1 0.000000232 0.000001087 0.000001020 36 1 0.000000026 0.000000058 0.000000448 37 1 -0.000000258 -0.000000995 -0.000001381 38 1 -0.000000388 -0.000001884 -0.000001091 39 1 -0.000000539 -0.000002821 -0.000000698 40 1 -0.000000352 -0.000002369 0.000001072 41 1 -0.000000225 -0.000001446 0.000000702 42 1 0.000000168 0.000000829 0.000000481 43 1 0.000000091 0.000000762 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001071 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 0.000000034 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 117 DE= -2.32D-11 DEPred=-8.46D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00146 0.00161 0.00260 0.00461 Eigenvalues --- 0.00645 0.00984 0.01320 0.01458 0.01590 Eigenvalues --- 0.01706 0.01775 0.01855 0.01881 0.01987 Eigenvalues --- 0.02034 0.02091 0.02097 0.02139 0.02149 Eigenvalues --- 0.02180 0.02197 0.02203 0.02220 0.02247 Eigenvalues --- 0.02341 0.02470 0.02519 0.02548 0.02705 Eigenvalues --- 0.02965 0.03194 0.03552 0.04288 0.04877 Eigenvalues --- 0.05548 0.05645 0.06324 0.06456 0.07103 Eigenvalues --- 0.07300 0.07429 0.08762 0.09878 0.10897 Eigenvalues --- 0.11593 0.12922 0.13047 0.14405 0.15038 Eigenvalues --- 0.15326 0.15867 0.15958 0.15989 0.15997 Eigenvalues --- 0.16095 0.17036 0.17618 0.18445 0.20542 Eigenvalues --- 0.20948 0.21358 0.21899 0.22540 0.23106 Eigenvalues --- 0.23417 0.23916 0.23995 0.24116 0.24630 Eigenvalues --- 0.25005 0.25592 0.26899 0.27144 0.27218 Eigenvalues --- 0.27877 0.28700 0.30220 0.31408 0.32158 Eigenvalues --- 0.32746 0.33191 0.34050 0.34134 0.34692 Eigenvalues --- 0.34969 0.35043 0.35205 0.35372 0.35403 Eigenvalues --- 0.35432 0.35523 0.35681 0.35864 0.35930 Eigenvalues --- 0.36106 0.36898 0.37825 0.38829 0.40961 Eigenvalues --- 0.42001 0.42519 0.44465 0.45866 0.45968 Eigenvalues --- 0.46561 0.46832 0.48201 0.48606 0.49269 Eigenvalues --- 0.49624 0.51173 0.51492 0.52281 0.52758 Eigenvalues --- 0.54013 0.55432 0.56781 0.58833 0.59988 Eigenvalues --- 0.63252 0.65738 1.28997 Eigenvalue 1 is 1.46D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.49563 0.49506 0.47857 0.47800 0.06283 D90 D92 D4 D79 D80 1 0.06007 0.05950 -0.05594 -0.05538 -0.05247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.26253699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89301 0.10699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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-0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.618395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649352 5.299959 7.297983 2 9 0 -1.111978 7.919021 3.843882 3 9 0 3.888032 9.620483 3.884611 4 8 0 3.115834 5.624278 4.903872 5 1 0 3.257137 5.387583 3.965588 6 7 0 5.254075 7.458856 0.949422 7 7 0 4.347821 6.054542 2.457125 8 7 0 4.950358 7.089354 3.081325 9 7 0 2.054743 7.542578 8.479398 10 7 0 -0.391093 9.414542 15.446024 11 6 0 4.553213 6.322042 1.180076 12 6 0 5.482204 7.915817 2.169075 13 6 0 4.939612 7.173849 4.533783 14 6 0 3.540220 6.926818 5.063324 15 6 0 2.419415 8.004969 4.927824 16 6 0 1.063703 7.508228 4.596286 17 6 0 0.116925 8.358481 4.155717 18 6 0 0.344863 9.789860 4.256559 19 6 0 1.632337 10.179316 4.202685 20 6 0 2.658070 9.344005 4.365635 21 6 0 3.076224 7.577518 6.296751 22 6 0 2.297378 6.917382 7.365220 23 6 0 1.011272 5.521763 8.873272 24 6 0 1.324760 6.764749 9.351567 25 6 0 0.953785 7.318426 10.667678 26 6 0 0.291794 6.537768 11.624946 27 6 0 -0.057288 7.071981 12.854872 28 6 0 0.257868 8.405326 13.143966 29 6 0 0.922018 9.194956 12.199169 30 6 0 1.265441 8.650000 10.970980 31 6 0 -0.101645 8.964295 14.419111 32 1 0 4.184412 5.675257 0.397247 33 1 0 6.010531 8.819300 2.437016 34 1 0 0.834931 6.457439 4.724292 35 1 0 -0.487035 10.425639 4.554508 36 1 0 3.703379 8.371756 6.689405 37 1 0 0.448365 4.732522 9.349604 38 1 0 0.048682 5.501888 11.415362 39 1 0 -0.569127 6.464365 13.592453 40 1 0 1.163735 10.226420 12.429824 41 1 0 1.779255 9.252146 10.231321 42 1 0 5.326234 8.148698 4.819799 43 1 0 5.585188 6.391822 4.942440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139576 0.000000 3 F 5.943881 5.281735 0.000000 4 O 2.826220 4.925831 4.195812 0.000000 5 H 3.701014 5.050956 4.280424 0.977941 0.000000 6 N 7.613087 7.008301 3.892819 4.855454 4.168356 7 N 5.593302 5.933698 3.868469 2.772993 1.977343 8 N 5.646130 6.166178 2.860143 2.972138 2.558309 9 N 2.566987 5.626530 5.365697 4.194065 5.144341 10 N 9.353277 11.720322 12.329623 11.738893 12.701433 11 C 6.848784 6.460696 4.317023 4.052109 3.211246 12 C 6.916586 6.803545 2.896607 4.281352 3.817113 13 C 4.688078 6.136202 2.741033 2.421632 2.518792 14 C 3.348992 4.910646 2.960772 1.379180 1.911650 15 C 3.678006 3.695004 2.419713 2.480577 2.911767 16 C 3.538164 2.338471 3.597907 2.802699 3.115457 17 C 4.645076 1.341853 3.985899 4.126628 4.327045 18 C 5.577738 2.406809 3.566662 5.044737 5.286402 19 C 5.778346 3.573366 2.345554 4.841570 5.065264 20 C 5.096124 4.063997 1.349307 3.786240 4.021467 21 C 2.868048 4.865616 3.263611 2.399339 3.203571 22 C 1.743707 5.002680 4.685251 2.898314 3.849535 23 C 1.714024 5.962364 7.068379 4.493976 5.398822 24 C 2.543261 6.132261 6.679310 4.928551 5.885528 25 C 3.989094 7.154878 7.740754 6.384830 7.345175 26 C 4.700824 8.026418 9.074626 7.347279 8.293489 27 C 6.077146 9.111958 10.125512 8.682335 9.635455 28 C 6.764248 9.412998 10.019499 9.154308 10.116571 29 C 6.302510 8.693444 8.837997 8.413318 9.367002 30 C 4.986087 7.548640 7.618166 7.027713 7.980335 31 C 8.197793 10.674682 11.283784 10.585257 11.547746 32 H 7.361218 6.705633 5.273932 4.631860 3.698061 33 H 7.418534 7.315730 2.691176 4.967174 4.657724 34 H 2.937164 2.588783 4.475638 2.434938 2.754506 35 H 6.193819 2.679306 4.498694 6.012968 6.304574 36 H 3.745040 5.611561 3.075757 3.328960 4.064923 37 H 2.444076 6.549918 8.098742 5.260718 6.107859 38 H 4.422186 8.032245 9.402959 7.198743 8.112113 39 H 6.774795 9.871440 11.138651 9.475026 10.415195 40 H 7.130331 9.177219 8.989417 9.034952 9.971959 41 H 4.923528 7.136933 6.698010 6.582521 7.508554 42 H 5.270310 6.515806 2.260343 3.356432 3.554518 43 H 4.715034 6.956378 3.797841 2.586179 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142410 0.000000 10 N 15.679417 14.228788 13.668335 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411911 12 C 1.322275 2.198669 1.340933 7.190756 14.595177 13 C 3.609399 2.432195 1.454953 4.901664 12.349662 14 C 4.488269 2.864499 2.437874 3.775628 11.377366 15 C 4.915406 3.691512 3.263982 3.600066 10.978087 16 C 5.555292 4.180268 4.192451 4.007730 11.111583 17 C 6.122088 5.108212 5.111465 4.807812 11.350964 18 C 6.361690 5.763179 5.466671 5.079994 11.219921 19 C 5.576882 5.237804 4.670607 5.041933 11.449534 20 C 4.686528 4.161518 3.462295 4.531246 11.492493 21 C 5.775037 4.321937 3.753618 2.410102 9.955207 22 C 7.085035 5.388710 5.041789 1.300436 8.874857 23 C 9.194624 7.251437 7.177770 2.308172 7.766687 24 C 9.301470 7.561522 7.250260 1.377886 6.863524 25 C 10.628110 8.973854 8.577752 2.459862 5.388413 26 C 11.808449 10.036623 9.746791 3.743274 4.831439 27 C 13.042239 11.338135 10.981760 4.881281 3.509001 28 C 13.212297 11.681715 11.180697 5.072601 2.595985 29 C 12.179391 10.793782 10.188040 4.224939 3.509209 30 C 10.851713 9.419299 8.846519 2.838549 4.832665 31 C 14.573353 13.090206 12.553228 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167350 33 H 2.153130 3.226282 2.128805 7.334076 14.511010 34 H 5.897568 4.200329 4.476092 4.094667 11.189421 35 H 7.399918 6.846994 6.547236 5.493399 10.938768 36 H 6.015434 4.867954 4.027127 2.570917 9.722679 37 H 10.054393 8.028683 8.069320 3.351734 7.732551 38 H 11.851656 9.951785 9.798094 4.099826 5.634581 39 H 13.955104 12.179485 11.888614 5.847270 3.488691 40 H 12.497597 11.269325 10.562865 4.858267 3.489141 41 H 10.071937 8.789784 8.115171 2.463280 5.650657 42 H 3.932037 3.305300 2.070214 4.945979 12.132883 43 H 4.146371 2.796717 2.086459 5.128192 12.457048 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622996 1.516489 0.000000 15 C 4.629357 4.123023 2.682801 1.561081 0.000000 16 C 5.025357 5.057730 3.890808 2.586367 1.481426 17 C 5.716833 5.738372 4.980421 3.819995 2.454095 18 C 6.261048 5.853367 5.294534 4.365568 2.817836 19 C 5.704931 4.907186 4.481130 3.867746 2.423449 20 C 4.782428 3.852315 3.153297 2.666037 1.471743 21 C 5.471570 4.789666 2.596772 1.469709 1.577363 22 C 6.610539 6.175752 3.881264 2.616002 2.671823 23 C 8.507118 8.406365 6.082138 4.783874 4.869881 24 C 8.797282 8.378394 6.037016 4.829446 4.722914 25 C 10.196237 9.648301 7.316583 6.184803 5.963669 26 C 11.282798 10.874414 8.502435 7.332019 7.178502 27 C 12.574577 12.065832 9.706694 8.583202 8.357190 28 C 12.881177 12.164766 9.877779 8.846275 8.505149 29 C 11.952390 11.092082 8.887299 7.932194 7.518692 30 C 10.587287 9.787423 7.557517 6.560821 6.186070 31 C 14.280100 13.503409 11.240092 10.244278 9.867147 32 H 1.080356 3.137476 4.463971 4.873774 5.391558 33 H 3.152772 1.080372 2.872422 4.072030 4.445601 34 H 5.138620 5.500286 4.171084 2.766558 2.224155 35 H 7.323278 6.900819 6.326378 5.359050 3.800849 36 H 5.939381 4.879086 2.758616 2.181423 2.210489 37 H 9.279954 9.329143 7.023070 5.722473 5.843466 38 H 11.212695 10.992908 8.606554 7.387127 7.346696 39 H 13.428541 13.008416 10.625868 9.478746 9.294119 40 H 12.381016 11.369742 9.269461 8.414295 7.924114 41 H 9.909863 8.972035 6.838794 5.934335 5.485648 42 H 4.145096 2.665501 1.087020 2.177646 2.912374 43 H 3.901952 3.166184 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735155 4.064132 3.638581 2.650384 22 C 3.088373 4.139089 4.661247 4.591745 3.875062 23 C 4.716079 5.576930 6.322562 6.625172 6.135166 24 C 4.820126 5.567379 6.005881 6.185860 5.769731 25 C 6.075353 6.647382 6.897914 7.102201 6.835444 26 C 7.137205 7.689926 8.054318 8.375434 8.134606 27 C 8.345728 8.795495 9.026604 9.347230 9.197957 28 C 8.632322 8.989476 8.995027 9.218607 9.148835 29 C 7.789028 8.126807 7.985742 8.088095 8.024982 30 C 6.479280 6.917506 6.872423 6.948614 6.786136 31 C 9.998303 10.283581 10.205801 10.433519 10.432285 32 H 5.543513 6.153880 6.823957 6.425029 5.615829 33 H 5.554499 6.156369 6.029305 4.912821 3.903061 34 H 1.082996 2.110159 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391173 4.382851 3.706786 2.727240 37 H 5.538702 6.343020 7.178196 7.586840 7.140625 38 H 7.180213 7.801745 8.350023 8.741225 8.442121 39 H 9.202543 9.649370 9.952548 10.335137 10.190255 40 H 8.292339 8.546687 8.225776 8.240608 8.248808 41 H 5.941959 6.361992 6.168014 6.101285 5.931864 42 H 4.316170 5.255655 5.274913 4.260177 2.958736 43 H 4.670119 5.864178 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101130 4.723530 3.020203 2.507347 1.401436 27 C 7.285837 5.975335 4.404332 3.778571 2.422152 28 C 7.450688 6.306146 5.207819 4.267557 2.792428 29 C 6.488085 5.517791 4.955997 3.765228 2.422361 30 C 5.126165 4.131388 3.775029 2.485998 1.400789 31 C 8.831462 7.726742 6.621627 5.705492 4.230374 32 H 6.296891 7.325055 9.051816 9.462793 10.891222 33 H 5.004971 6.456934 8.791571 8.601665 9.775843 34 H 2.958141 3.053654 4.256832 4.663266 6.006602 35 H 4.883033 5.287809 6.704076 6.300515 7.007252 36 H 1.085502 2.132784 4.487669 3.915023 4.949387 37 H 4.931486 3.482850 1.080120 2.213147 2.946128 38 H 6.298764 4.843956 2.718308 2.735405 2.162881 39 H 8.231340 6.870262 5.065257 4.654262 3.406316 40 H 6.949019 6.155086 5.899669 4.635165 3.406708 41 H 4.468483 3.732841 4.043495 2.677251 2.147343 42 H 2.751396 4.143582 6.476907 6.201937 7.348833 43 H 3.087869 4.117738 6.093369 6.142534 7.422051 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914597 13.233869 13.614326 12.740364 11.365444 33 H 11.060172 12.182089 12.161550 11.015158 9.765915 34 H 6.922462 8.202442 8.661304 7.960865 6.634288 35 H 8.106368 8.962575 8.855243 7.870251 6.884415 36 H 6.273914 7.337917 7.316695 6.226647 4.934861 37 H 2.908712 4.244485 5.284218 5.315795 4.317766 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616885 9.731600 9.749151 8.657186 7.387718 43 H 8.526266 9.742009 9.984967 9.069886 7.752605 31 32 33 34 35 31 C 0.000000 32 H 15.026667 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057387 5.527580 6.131627 0.000000 35 H 9.979701 7.853112 7.020147 4.186052 0.000000 36 H 8.635836 6.862489 4.858607 3.969165 5.131840 37 H 6.626486 9.746358 9.768486 4.951595 7.501966 38 H 4.586215 11.770012 11.276505 6.804534 8.461774 39 H 2.674239 14.047501 13.163639 8.978625 9.868276 40 H 2.674211 13.214404 11.194982 8.584204 8.048933 41 H 4.599808 10.737221 8.879315 6.247360 6.224094 42 H 11.057751 5.194289 2.568195 4.800133 6.248914 43 H 11.347466 4.809826 3.514359 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627792 2.240318 0.000000 39 H 8.339336 4.694287 2.459222 0.000000 40 H 6.545378 6.338960 4.959201 4.302043 0.000000 41 H 4.125834 4.793297 4.296658 4.958209 2.482235 42 H 2.485727 7.482179 8.852096 10.702884 8.919406 43 H 3.242411 6.968739 8.564087 10.616194 9.503384 41 42 43 41 H 0.000000 42 H 6.563781 0.000000 43 H 7.116097 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278185 0.0637801 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4420661791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2029 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3311 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000233 -0.000001002 2 9 0.000000341 0.000001460 -0.000000037 3 9 0.000000258 0.000001243 0.000000986 4 8 0.000000102 0.000000825 -0.000000854 5 1 0.000000154 0.000001238 -0.000000810 6 7 0.000000460 0.000002544 0.000000009 7 7 0.000000323 0.000002050 -0.000000574 8 7 0.000000286 0.000001489 0.000000075 9 7 -0.000000154 -0.000000610 -0.000000032 10 7 -0.000000708 -0.000003589 0.000000622 11 6 0.000000368 0.000002265 -0.000000268 12 6 0.000000332 0.000001979 0.000000468 13 6 0.000000202 0.000000997 0.000000007 14 6 0.000000094 0.000000763 -0.000000155 15 6 0.000000399 0.000000867 0.000000227 16 6 0.000000109 0.000001065 -0.000000167 17 6 0.000000039 0.000001228 0.000000085 18 6 0.000000324 0.000001286 0.000000873 19 6 0.000000250 0.000001109 0.000001114 20 6 0.000000165 0.000001146 0.000000762 21 6 0.000000096 0.000000256 0.000000023 22 6 -0.000000073 -0.000000177 -0.000000245 23 6 -0.000000142 -0.000000829 -0.000001050 24 6 -0.000000212 -0.000001077 -0.000000414 25 6 -0.000000271 -0.000001621 -0.000000219 26 6 -0.000000363 -0.000002021 -0.000000597 27 6 -0.000000458 -0.000002468 -0.000000329 28 6 -0.000000513 -0.000002615 0.000000235 29 6 -0.000000417 -0.000002263 0.000000651 30 6 -0.000000279 -0.000001718 0.000000404 31 6 -0.000000390 -0.000003307 0.000000278 32 1 0.000000446 0.000002784 -0.000000697 33 1 0.000000395 0.000001865 0.000000847 34 1 0.000000141 0.000000918 -0.000000600 35 1 0.000000265 0.000001052 0.000001068 36 1 0.000000026 0.000000047 0.000000473 37 1 -0.000000242 -0.000000976 -0.000001352 38 1 -0.000000396 -0.000001934 -0.000001054 39 1 -0.000000531 -0.000002840 -0.000000726 40 1 -0.000000373 -0.000002372 0.000001039 41 1 -0.000000231 -0.000001434 0.000000702 42 1 0.000000183 0.000000822 0.000000499 43 1 0.000000094 0.000000784 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000059 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 118 DE= -4.55D-12 DEPred=-4.62D-12 R= 9.85D-01 Trust test= 9.85D-01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00002 0.00073 0.00155 0.00214 0.00592 Eigenvalues --- 0.00750 0.01097 0.01432 0.01516 0.01656 Eigenvalues --- 0.01692 0.01821 0.01892 0.01914 0.01993 Eigenvalues --- 0.02071 0.02095 0.02101 0.02148 0.02151 Eigenvalues --- 0.02189 0.02196 0.02206 0.02260 0.02280 Eigenvalues --- 0.02330 0.02460 0.02527 0.02630 0.02795 Eigenvalues --- 0.03111 0.03257 0.04008 0.04257 0.04745 Eigenvalues --- 0.05457 0.05494 0.06217 0.06514 0.07113 Eigenvalues --- 0.07259 0.07430 0.08829 0.10191 0.11570 Eigenvalues --- 0.12139 0.12981 0.13644 0.14467 0.15113 Eigenvalues --- 0.15245 0.15837 0.15958 0.15992 0.16025 Eigenvalues --- 0.16118 0.17109 0.17506 0.18671 0.20782 Eigenvalues --- 0.21217 0.21663 0.22027 0.22537 0.23163 Eigenvalues --- 0.23348 0.23996 0.24079 0.24364 0.24615 Eigenvalues --- 0.25114 0.25535 0.26944 0.27159 0.27707 Eigenvalues --- 0.28114 0.29669 0.29994 0.31361 0.31637 Eigenvalues --- 0.32655 0.32997 0.34086 0.34275 0.34608 Eigenvalues --- 0.34975 0.35085 0.35206 0.35386 0.35410 Eigenvalues --- 0.35440 0.35492 0.35706 0.35917 0.35960 Eigenvalues --- 0.36098 0.37177 0.37896 0.38819 0.40417 Eigenvalues --- 0.42370 0.42826 0.45200 0.45887 0.46095 Eigenvalues --- 0.46490 0.47122 0.48024 0.48700 0.49261 Eigenvalues --- 0.50764 0.51245 0.52180 0.52373 0.52746 Eigenvalues --- 0.54441 0.55867 0.56798 0.59256 0.60255 Eigenvalues --- 0.63363 0.64417 1.29184 Eigenvalue 1 is 2.46D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50545 0.50223 0.48075 0.47754 0.06301 D83 D90 D4 D99 D84 1 0.06137 0.05981 -0.04988 -0.04846 0.03768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.30573090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25678 0.74322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.824024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649381 5.299947 7.297992 2 9 0 -1.111981 7.919033 3.843922 3 9 0 3.888033 9.620476 3.884600 4 8 0 3.115836 5.624275 4.903868 5 1 0 3.257130 5.387585 3.965581 6 7 0 5.254069 7.458856 0.949413 7 7 0 4.347800 6.054551 2.457115 8 7 0 4.950355 7.089352 3.081316 9 7 0 2.054751 7.542574 8.479398 10 7 0 -0.391130 9.414555 15.446004 11 6 0 4.553192 6.322052 1.180065 12 6 0 5.482209 7.915810 2.169067 13 6 0 4.939615 7.173844 4.533775 14 6 0 3.540225 6.926813 5.063322 15 6 0 2.419423 8.004968 4.927830 16 6 0 1.063706 7.508231 4.596302 17 6 0 0.116926 8.358489 4.155746 18 6 0 0.344870 9.789867 4.256592 19 6 0 1.632345 10.179318 4.202705 20 6 0 2.658077 9.344003 4.365641 21 6 0 3.076238 7.577512 6.296753 22 6 0 2.297393 6.917375 7.365223 23 6 0 1.011294 5.521753 8.873278 24 6 0 1.324771 6.764743 9.351568 25 6 0 0.953787 7.318425 10.667675 26 6 0 0.291798 6.537766 11.624945 27 6 0 -0.057293 7.071983 12.854866 28 6 0 0.257851 8.405332 13.143954 29 6 0 0.921998 9.194962 12.199155 30 6 0 1.265430 8.650002 10.970971 31 6 0 -0.101672 8.964306 14.419094 32 1 0 4.184378 5.675274 0.397235 33 1 0 6.010550 8.819285 2.437007 34 1 0 0.834933 6.457442 4.724306 35 1 0 -0.487022 10.425647 4.554553 36 1 0 3.703396 8.371747 6.689406 37 1 0 0.448392 4.732510 9.349613 38 1 0 0.048696 5.501883 11.415365 39 1 0 -0.569130 6.464367 13.592449 40 1 0 1.163704 10.226430 12.429805 41 1 0 1.779242 9.252149 10.231309 42 1 0 5.326239 8.148693 4.819791 43 1 0 5.585192 6.391815 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943886 5.281733 0.000000 4 O 2.826218 4.925834 4.195810 0.000000 5 H 3.701013 5.050956 4.280417 0.977941 0.000000 6 N 7.613089 7.008319 3.892812 4.855455 4.168357 7 N 5.593298 5.933694 3.868452 2.772989 1.977340 8 N 5.646127 6.166186 2.860136 2.972138 2.558309 9 N 2.566987 5.626504 5.365703 4.194066 5.144340 10 N 9.353277 11.720261 12.329627 11.738896 12.701433 11 C 6.848784 6.460701 4.317007 4.052109 3.211246 12 C 6.916588 6.803565 2.896608 4.281354 3.817115 13 C 4.688073 6.136205 2.741033 2.421632 2.518794 14 C 3.348990 4.910647 2.960773 1.379180 1.911649 15 C 3.678012 3.695004 2.419714 2.480577 2.911764 16 C 3.538172 2.338471 3.597905 2.802700 3.115454 17 C 4.645084 1.341852 3.985898 4.126630 4.327044 18 C 5.577746 2.406809 3.566662 5.044738 5.286401 19 C 5.778352 3.573365 2.345554 4.841569 5.065260 20 C 5.096130 4.063997 1.349307 3.786239 4.021462 21 C 2.868048 4.865613 3.263618 2.399340 3.203571 22 C 1.743707 5.002671 4.685257 2.898314 3.849535 23 C 1.714024 5.962354 7.068385 4.493976 5.398821 24 C 2.543261 6.132235 6.679316 4.928551 5.885528 25 C 3.989094 7.154840 7.740759 6.384832 7.345175 26 C 4.700824 8.026382 9.074632 7.347280 8.293489 27 C 6.077146 9.111914 10.125517 8.682337 9.635455 28 C 6.764248 9.412945 10.019503 9.154309 10.116571 29 C 6.302510 8.693388 8.838000 8.413320 9.367001 30 C 4.986087 7.548591 7.618170 7.027714 7.980334 31 C 8.197793 10.674623 11.283788 10.585259 11.547745 32 H 7.361217 6.705633 5.273913 4.631859 3.698059 33 H 7.418538 7.315757 2.691191 4.967178 4.657727 34 H 2.937172 2.588783 4.475636 2.434939 2.754504 35 H 6.193826 2.679306 4.498694 6.012968 6.304572 36 H 3.745039 5.611558 3.075769 3.328961 4.064924 37 H 2.444076 6.549911 8.098748 5.260718 6.107858 38 H 4.422187 8.032219 9.402965 7.198745 8.112114 39 H 6.774795 9.871399 11.138656 9.475029 10.415196 40 H 7.130331 9.177157 8.989420 9.034953 9.971958 41 H 4.923527 7.136882 6.698013 6.582521 7.508552 42 H 5.270306 6.515807 2.260346 3.356432 3.554519 43 H 4.715026 6.956381 3.797842 2.586179 2.717091 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613636 6.142412 0.000000 10 N 15.679419 14.228785 13.668340 7.617102 0.000000 11 C 1.355269 1.320832 2.088359 7.811027 15.411908 12 C 1.322275 2.198668 1.340933 7.190762 14.595185 13 C 3.609399 2.432196 1.454953 4.901668 12.349671 14 C 4.488272 2.864495 2.437875 3.775628 11.377367 15 C 4.915411 3.691503 3.263982 3.600059 10.978075 16 C 5.555302 4.180260 4.192455 4.007715 11.111554 17 C 6.122103 5.108205 5.111471 4.807790 11.350917 18 C 6.361704 5.763171 5.466676 5.079972 11.219871 19 C 5.576891 5.237793 4.670609 5.041919 11.449501 20 C 4.686531 4.161505 3.462294 4.531241 11.492479 21 C 5.775040 4.321933 3.753618 2.410102 9.955207 22 C 7.085037 5.388706 5.041789 1.300436 8.874857 23 C 9.194626 7.251433 7.177770 2.308172 7.766687 24 C 9.301472 7.561518 7.250261 1.377886 6.863524 25 C 10.628112 8.973851 8.577754 2.459862 5.388412 26 C 11.808451 10.036620 9.746793 3.743274 4.831439 27 C 13.042241 11.338132 10.981763 4.881281 3.509001 28 C 13.212299 11.681711 11.180701 5.072601 2.595985 29 C 12.179393 10.793778 10.188044 4.224939 3.509210 30 C 10.851714 9.419294 8.846522 2.838549 4.832665 31 C 14.573354 13.090203 12.553232 6.476996 1.158039 32 H 2.151814 2.100872 3.128998 8.564080 16.167341 33 H 2.153130 3.226282 2.128806 7.334086 14.511025 34 H 5.897577 4.200322 4.476095 4.094653 11.189395 35 H 7.399934 6.846987 6.547240 5.493371 10.938702 36 H 6.015437 4.867951 4.027128 2.570920 9.722684 37 H 10.054395 8.028680 8.069320 3.351734 7.732550 38 H 11.851659 9.951783 9.798096 4.099826 5.634580 39 H 13.955107 12.179483 11.888617 5.847270 3.488690 40 H 12.497598 11.269320 10.562870 4.858267 3.489142 41 H 10.071938 8.789779 8.115174 2.463279 5.650657 42 H 3.932036 3.305300 2.070214 4.945982 12.132894 43 H 4.146371 2.796724 2.086460 5.128198 12.457066 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058512 3.623001 1.516489 0.000000 15 C 4.629354 4.123031 2.682800 1.561080 0.000000 16 C 5.025356 5.057743 3.890809 2.586368 1.481427 17 C 5.716835 5.738390 4.980423 3.819995 2.454095 18 C 6.261049 5.853384 5.294534 4.365568 2.817836 19 C 5.704928 4.907199 4.481129 3.867745 2.423447 20 C 4.782420 3.852323 3.153296 2.666036 1.471743 21 C 5.471569 4.789671 2.596771 1.469709 1.577363 22 C 6.610538 6.175756 3.881264 2.616002 2.671822 23 C 8.507117 8.406369 6.082137 4.783874 4.869881 24 C 8.797280 8.378399 6.037019 4.829447 4.722910 25 C 10.196235 9.648307 7.316588 6.184803 5.963661 26 C 11.282797 10.874420 8.502440 7.332020 7.178496 27 C 12.574575 12.065838 9.706700 8.583203 8.357182 28 C 12.881174 12.164773 9.877787 8.846277 8.505138 29 C 11.952386 11.092089 8.887307 7.932195 7.518679 30 C 10.587283 9.787430 7.557524 6.560822 6.186058 31 C 14.280096 13.503416 11.240101 10.244279 9.867134 32 H 1.080356 3.137476 4.463973 4.873772 5.391551 33 H 3.152772 1.080372 2.872422 4.072037 4.445616 34 H 5.138620 5.500297 4.171085 2.766558 2.224155 35 H 7.323280 6.900837 6.326377 5.359048 3.800848 36 H 5.939381 4.879091 2.758615 2.181424 2.210490 37 H 9.279953 9.329146 7.023069 5.722472 5.843467 38 H 11.212695 10.992913 8.606557 7.387127 7.346692 39 H 13.428540 13.008422 10.625874 9.478747 9.294112 40 H 12.381011 11.369749 9.269470 8.414296 7.924099 41 H 9.909858 8.972041 6.838802 5.934335 5.485634 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901956 3.166181 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650385 22 C 3.088368 4.139081 4.661239 4.591740 3.875062 23 C 4.716075 5.576923 6.322556 6.625169 6.135167 24 C 4.820112 5.567358 6.005861 6.185847 5.769727 25 C 6.075333 6.647352 6.897884 7.102182 6.835437 26 C 7.137188 7.689899 8.054291 8.375417 8.134601 27 C 8.345707 8.795462 9.026569 9.347208 9.197948 28 C 8.632296 8.989435 8.994983 9.218578 9.148823 29 C 7.788999 8.126762 7.985694 8.088063 8.024969 30 C 6.479254 6.917466 6.872380 6.948586 6.786124 31 C 9.998275 10.283536 10.205753 10.433488 10.432272 32 H 5.543509 6.153877 6.823953 6.425020 5.615818 33 H 5.554519 6.156394 6.029332 4.912846 3.903080 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706784 2.727243 37 H 5.538700 6.343015 7.178192 7.586839 7.140627 38 H 7.180202 7.801726 8.350004 8.741213 8.442118 39 H 9.202524 9.649338 9.952516 10.335116 10.190247 40 H 8.292307 8.546637 8.225721 8.240571 8.248791 41 H 5.941931 6.361949 6.167967 6.101253 5.931850 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670120 5.864180 6.283160 5.524253 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101131 4.723531 3.020203 2.507348 1.401436 27 C 7.285837 5.975335 4.404332 3.778571 2.422152 28 C 7.450688 6.306146 5.207819 4.267557 2.792428 29 C 6.488084 5.517791 4.955996 3.765228 2.422361 30 C 5.126165 4.131387 3.775029 2.485998 1.400789 31 C 8.831462 7.726742 6.621627 5.705492 4.230374 32 H 6.296888 7.325051 9.051813 9.462789 10.891216 33 H 5.004980 6.456942 8.791578 8.601675 9.775854 34 H 2.958140 3.053649 4.256828 4.663253 6.006585 35 H 4.883027 5.287798 6.704067 6.300489 7.007212 36 H 1.085502 2.132785 4.487669 3.915025 4.949390 37 H 4.931487 3.482850 1.080120 2.213146 2.946127 38 H 6.298764 4.843956 2.718308 2.735405 2.162881 39 H 8.231340 6.870263 5.065258 4.654262 3.406316 40 H 6.949019 6.155086 5.899669 4.635165 3.406708 41 H 4.468483 3.732841 4.043494 2.677251 2.147342 42 H 2.751395 4.143582 6.476906 6.201941 7.348839 43 H 3.087868 4.117738 6.093367 6.142538 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914593 13.233863 13.614319 12.740355 11.365436 33 H 11.060183 12.182100 12.161563 11.015172 9.765928 34 H 6.922446 8.202423 8.661281 7.960840 6.634265 35 H 8.106332 8.962529 8.855185 7.870188 6.884360 36 H 6.273916 7.337920 7.316700 6.226651 4.934866 37 H 2.908712 4.244485 5.284217 5.315795 4.317765 38 H 1.084470 2.132747 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616890 9.731606 9.749160 8.657196 7.387726 43 H 8.526274 9.742019 9.984981 9.069901 7.752618 31 32 33 34 35 31 C 0.000000 32 H 15.026659 0.000000 33 H 13.451791 4.168978 0.000000 34 H 10.057361 5.527577 6.131643 0.000000 35 H 9.979638 7.853109 7.020174 4.186052 0.000000 36 H 8.635840 6.862487 4.858616 3.969164 5.131832 37 H 6.626485 9.746356 9.768492 4.951593 7.501960 38 H 4.586215 11.770009 11.276514 6.804523 8.461748 39 H 2.674239 14.047497 13.163650 8.978608 9.868233 40 H 2.674211 13.214394 11.194997 8.584176 8.048861 41 H 4.599808 10.737212 8.879329 6.247335 6.224035 42 H 11.057761 5.194289 2.568196 4.800133 6.248910 43 H 11.347481 4.809832 3.514352 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627793 2.240318 0.000000 39 H 8.339339 4.694287 2.459223 0.000000 40 H 6.545384 6.338959 4.959201 4.302043 0.000000 41 H 4.125840 4.793296 4.296658 4.958209 2.482235 42 H 2.485726 7.482178 8.852099 10.702890 8.919417 43 H 3.242410 6.968736 8.564093 10.616204 9.503401 41 42 43 41 H 0.000000 42 H 6.563790 0.000000 43 H 7.116111 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278194 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4427066860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000017 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 796. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2679 2482. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000000194 -0.000001007 2 9 0.000000128 0.000001353 -0.000000167 3 9 0.000000152 0.000001381 0.000001135 4 8 0.000000036 0.000000548 -0.000000986 5 1 0.000000165 0.000001308 -0.000000570 6 7 0.000000650 0.000002792 -0.000000104 7 7 0.000000415 0.000001526 -0.000000416 8 7 0.000000203 0.000001735 -0.000000441 9 7 -0.000000110 -0.000000608 -0.000000134 10 7 -0.000000555 -0.000003571 0.000000610 11 6 0.000000342 0.000002417 0.000000046 12 6 0.000000225 0.000001936 0.000000502 13 6 0.000000131 0.000000963 0.000000002 14 6 0.000000335 0.000001021 -0.000000200 15 6 -0.000000020 0.000000651 0.000000238 16 6 0.000000388 0.000001181 -0.000000049 17 6 0.000000239 0.000001280 0.000000187 18 6 0.000000149 0.000001151 0.000000832 19 6 0.000000532 0.000001226 0.000001038 20 6 0.000000200 0.000001118 0.000000790 21 6 -0.000000105 0.000000095 0.000000031 22 6 0.000000130 0.000000024 -0.000000292 23 6 -0.000000204 -0.000000805 -0.000001112 24 6 -0.000000154 -0.000001120 -0.000000232 25 6 -0.000000289 -0.000001551 -0.000000288 26 6 -0.000000320 -0.000002068 -0.000000747 27 6 -0.000000571 -0.000002592 -0.000000254 28 6 -0.000000406 -0.000002637 0.000000107 29 6 -0.000000301 -0.000002105 0.000000633 30 6 -0.000000322 -0.000001794 0.000000341 31 6 -0.000000620 -0.000003323 0.000000508 32 1 0.000000482 0.000002749 -0.000000600 33 1 0.000000366 0.000001833 0.000000892 34 1 0.000000141 0.000001019 -0.000000574 35 1 0.000000248 0.000001075 0.000000982 36 1 0.000000034 0.000000012 0.000000439 37 1 -0.000000251 -0.000001052 -0.000001379 38 1 -0.000000438 -0.000001851 -0.000001006 39 1 -0.000000534 -0.000002844 -0.000000731 40 1 -0.000000323 -0.000002399 0.000001056 41 1 -0.000000190 -0.000001422 0.000000720 42 1 0.000000212 0.000000711 0.000000484 43 1 0.000000096 0.000000834 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000091 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 94 102 119 DE= 4.87D-11 DEPred=-1.82D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00147 0.00225 0.00291 0.00452 Eigenvalues --- 0.00624 0.00963 0.01278 0.01330 0.01591 Eigenvalues --- 0.01685 0.01759 0.01852 0.01915 0.01989 Eigenvalues --- 0.02018 0.02078 0.02094 0.02141 0.02146 Eigenvalues --- 0.02178 0.02198 0.02205 0.02241 0.02265 Eigenvalues --- 0.02303 0.02469 0.02532 0.02577 0.02649 Eigenvalues --- 0.02956 0.03325 0.03773 0.04130 0.04611 Eigenvalues --- 0.05296 0.05535 0.06110 0.06179 0.06807 Eigenvalues --- 0.07161 0.07321 0.08767 0.09910 0.10819 Eigenvalues --- 0.11566 0.13108 0.13345 0.14437 0.15051 Eigenvalues --- 0.15328 0.15868 0.15961 0.15986 0.16027 Eigenvalues --- 0.16095 0.17069 0.17447 0.18408 0.20465 Eigenvalues --- 0.21039 0.21369 0.21906 0.22525 0.22974 Eigenvalues --- 0.23494 0.23863 0.24008 0.24138 0.24557 Eigenvalues --- 0.24950 0.25351 0.26531 0.26946 0.27337 Eigenvalues --- 0.27609 0.29133 0.30144 0.30688 0.31477 Eigenvalues --- 0.32689 0.33012 0.33828 0.34145 0.34664 Eigenvalues --- 0.34966 0.35043 0.35207 0.35375 0.35397 Eigenvalues --- 0.35436 0.35524 0.35666 0.35896 0.35946 Eigenvalues --- 0.36009 0.36847 0.37683 0.38792 0.40711 Eigenvalues --- 0.42065 0.42556 0.44544 0.45516 0.45871 Eigenvalues --- 0.46442 0.46942 0.48229 0.48836 0.49361 Eigenvalues --- 0.50160 0.51417 0.52133 0.52414 0.53028 Eigenvalues --- 0.54177 0.55804 0.56796 0.59083 0.60539 Eigenvalues --- 0.63240 0.64503 1.29174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.80099686D-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: 0.57885 0.42115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60628 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88823 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.313971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649358 5.299970 7.297975 2 9 0 -1.111991 7.919040 3.843929 3 9 0 3.888020 9.620497 3.884598 4 8 0 3.115836 5.624282 4.903877 5 1 0 3.257142 5.387576 3.965598 6 7 0 5.254070 7.458828 0.949403 7 7 0 4.347841 6.054515 2.457125 8 7 0 4.950356 7.089349 3.081312 9 7 0 2.054761 7.542585 8.479398 10 7 0 -0.391146 9.414544 15.446001 11 6 0 4.553231 6.322001 1.180074 12 6 0 5.482186 7.915810 2.169052 13 6 0 4.939614 7.173854 4.533769 14 6 0 3.540223 6.926826 5.063317 15 6 0 2.419418 8.004975 4.927822 16 6 0 1.063702 7.508240 4.596295 17 6 0 0.116916 8.358496 4.155749 18 6 0 0.344857 9.789875 4.256608 19 6 0 1.632332 10.179328 4.202715 20 6 0 2.658066 9.344015 4.365640 21 6 0 3.076233 7.577526 6.296746 22 6 0 2.297392 6.917391 7.365218 23 6 0 1.011287 5.521770 8.873266 24 6 0 1.324779 6.764753 9.351566 25 6 0 0.953797 7.318426 10.667676 26 6 0 0.291796 6.537765 11.624935 27 6 0 -0.057300 7.071976 12.854858 28 6 0 0.257854 8.405321 13.143958 29 6 0 0.922017 9.194953 12.199172 30 6 0 1.265452 8.649999 10.970985 31 6 0 -0.101676 8.964288 14.419098 32 1 0 4.184443 5.675197 0.397254 33 1 0 6.010499 8.819303 2.436986 34 1 0 0.834932 6.457448 4.724292 35 1 0 -0.487034 10.425648 4.554587 36 1 0 3.703390 8.371764 6.689397 37 1 0 0.448380 4.732531 9.349601 38 1 0 0.048683 5.501887 11.415347 39 1 0 -0.569150 6.464359 13.592430 40 1 0 1.163732 10.226415 12.429831 41 1 0 1.779275 9.252147 10.231333 42 1 0 5.326239 8.148702 4.819780 43 1 0 5.585189 6.391828 4.942428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139553 0.000000 3 F 5.943879 5.281735 0.000000 4 O 2.826206 4.925843 4.195823 0.000000 5 H 3.700997 5.050984 4.280443 0.977939 0.000000 6 N 7.613079 7.008339 3.892849 4.855457 4.168362 7 N 5.593297 5.933755 3.868506 2.773000 1.977352 8 N 5.646123 6.166200 2.860164 2.972141 2.558313 9 N 2.566989 5.626510 5.365701 4.194058 5.144334 10 N 9.353273 11.720248 12.329628 11.738884 12.701423 11 C 6.848776 6.460759 4.317063 4.052113 3.211253 12 C 6.916577 6.803558 2.896622 4.281352 3.817115 13 C 4.688076 6.136212 2.741046 2.421635 2.518793 14 C 3.348988 4.910651 2.960778 1.379182 1.911652 15 C 3.677998 3.695005 2.419714 2.480578 2.911775 16 C 3.538152 2.338472 3.597904 2.802706 3.115473 17 C 4.645056 1.341852 3.985899 4.126639 4.327071 18 C 5.577713 2.406810 3.566663 5.044744 5.286429 19 C 5.778327 3.573365 2.345553 4.841576 5.065286 20 C 5.096114 4.063997 1.349307 3.786247 4.021485 21 C 2.868047 4.865610 3.263615 2.399337 3.203570 22 C 1.743709 5.002666 4.685252 2.898307 3.849529 23 C 1.714023 5.962335 7.068378 4.493962 5.398803 24 C 2.543261 6.132233 6.679312 4.928539 5.885515 25 C 3.989093 7.154840 7.740759 6.384820 7.345164 26 C 4.700819 8.026368 9.074628 7.347264 8.293471 27 C 6.077141 9.111901 10.125517 8.682323 9.635439 28 C 6.764245 9.412942 10.019506 9.154298 10.116561 29 C 6.302511 8.693401 8.838009 8.413314 9.366998 30 C 4.986089 7.548607 7.618177 7.027709 7.980331 31 C 8.197789 10.674618 11.283793 10.585247 11.547735 32 H 7.361209 6.705716 5.273977 4.631864 3.698066 33 H 7.418522 7.315725 2.691173 4.967170 4.657723 34 H 2.937157 2.588783 4.475635 2.434942 2.754513 35 H 6.193781 2.679308 4.498694 6.012969 6.304596 36 H 3.745041 5.611554 3.075763 3.328957 4.064923 37 H 2.444076 6.549887 8.098741 5.260705 6.107841 38 H 4.422181 8.032195 9.402959 7.198726 8.112092 39 H 6.774788 9.871375 11.138653 9.475010 10.415175 40 H 7.130333 9.177178 8.989432 9.034950 9.971959 41 H 4.923532 7.136913 6.698025 6.582522 7.508558 42 H 5.270312 6.515815 2.260358 3.356434 3.554520 43 H 4.715031 6.956386 3.797853 2.586178 2.717080 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181896 6.613648 6.142412 0.000000 10 N 15.679434 14.228798 13.668348 7.617103 0.000000 11 C 1.355271 1.320831 2.088357 7.811038 15.411923 12 C 1.322276 2.198669 1.340932 7.190759 14.595192 13 C 3.609400 2.432193 1.454953 4.901666 12.349677 14 C 4.488272 2.864509 2.437875 3.775628 11.377369 15 C 4.915418 3.691537 3.263987 3.600066 10.978081 16 C 5.555308 4.180303 4.192460 4.007726 11.111557 17 C 6.122124 5.108266 5.111486 4.807796 11.350910 18 C 6.361741 5.763240 5.466698 5.079964 11.219852 19 C 5.576929 5.237858 4.670632 5.041913 11.449491 20 C 4.686560 4.161560 3.462313 4.531240 11.492479 21 C 5.775044 4.321948 3.753621 2.410103 9.955211 22 C 7.085039 5.388717 5.041789 1.300436 8.874856 23 C 9.194618 7.251432 7.177765 2.308173 7.766682 24 C 9.301473 7.561524 7.250259 1.377887 6.863522 25 C 10.628118 8.973859 8.577755 2.459864 5.388411 26 C 11.808450 10.036621 9.746791 3.743275 4.831440 27 C 13.042246 11.338137 10.981764 4.881284 3.509003 28 C 13.212312 11.681724 11.180707 5.072603 2.595985 29 C 12.179413 10.793798 10.188054 4.224943 3.509205 30 C 10.851731 9.419314 8.846530 2.838553 4.832661 31 C 14.573370 13.090217 12.553240 6.476997 1.158039 32 H 2.151816 2.100869 3.128996 8.564096 16.167360 33 H 2.153132 3.226281 2.128803 7.334073 14.511026 34 H 5.897569 4.200349 4.476091 4.094670 11.189403 35 H 7.399976 6.847055 6.547262 5.493352 10.938667 36 H 6.015446 4.867965 4.027132 2.570918 9.722692 37 H 10.054386 8.028678 8.069314 3.351734 7.732538 38 H 11.851652 9.951778 9.798090 4.099828 5.634582 39 H 13.955106 12.179482 11.888615 5.847271 3.488697 40 H 12.497625 11.269346 10.562884 4.858271 3.489135 41 H 10.071962 8.789806 8.115187 2.463284 5.650652 42 H 3.932041 3.305302 2.070215 4.945984 12.132907 43 H 4.146369 2.796702 2.086457 5.128189 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481697 2.537079 0.000000 14 C 4.058519 3.622994 1.516489 0.000000 15 C 4.629381 4.123022 2.682801 1.561079 0.000000 16 C 5.025390 5.057730 3.890812 2.586370 1.481426 17 C 5.716891 5.738385 4.980431 3.819999 2.454097 18 C 6.261120 5.853389 5.294542 4.365569 2.817836 19 C 5.704996 4.907207 4.481137 3.867746 2.423447 20 C 4.782474 3.852327 3.153304 2.666038 1.471744 21 C 5.471581 4.789666 2.596773 1.469709 1.577362 22 C 6.610545 6.175750 3.881264 2.616001 2.671821 23 C 8.507112 8.406358 6.082135 4.783870 4.869874 24 C 8.797285 8.378393 6.037016 4.829445 4.722912 25 C 10.196244 9.648305 7.316588 6.184803 5.963667 26 C 11.282797 10.874414 8.502439 7.332017 7.178496 27 C 12.574580 12.065837 9.706702 8.583202 8.357185 28 C 12.881188 12.164778 9.877790 8.846279 8.505147 29 C 11.952409 11.092099 8.887313 7.932201 7.518696 30 C 10.587305 9.787437 7.557528 6.560827 6.186075 31 C 14.280112 13.503424 11.240106 10.244282 9.867144 32 H 1.080355 3.137476 4.463968 4.873781 5.391588 33 H 3.152772 1.080371 2.872420 4.072021 4.445589 34 H 5.138636 5.500276 4.171084 2.766559 2.224154 35 H 7.323355 6.900844 6.326382 5.359045 3.800846 36 H 5.939394 4.879091 2.758618 2.181423 2.210490 37 H 9.279946 9.329135 7.023068 5.722469 5.843459 38 H 11.212687 10.992905 8.606555 7.387123 7.346687 39 H 13.428539 13.008419 10.625875 9.478744 9.294110 40 H 12.381042 11.369764 9.269478 8.414305 7.924121 41 H 9.909888 8.972053 6.838807 5.934344 5.485659 42 H 4.145098 2.665505 1.087020 2.177648 2.912377 43 H 3.901939 3.166188 1.093314 2.117244 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452919 0.000000 19 C 2.759159 2.369413 1.346168 0.000000 20 C 2.442391 2.733633 2.358308 1.332825 0.000000 21 C 2.635644 3.735150 4.064119 3.638570 2.650381 22 C 3.088370 4.139076 4.661224 4.591727 3.875056 23 C 4.716068 5.576907 6.322530 6.625149 6.135156 24 C 4.820118 5.567357 6.005847 6.185837 5.769723 25 C 6.075342 6.647354 6.897873 7.102175 6.835437 26 C 7.137187 7.689888 8.054270 8.375403 8.134595 27 C 8.345708 8.795453 9.026550 9.347197 9.197946 28 C 8.632305 8.989436 8.994973 9.218575 9.148827 29 C 7.789018 8.126776 7.985697 8.088069 8.024980 30 C 6.479274 6.917482 6.872385 6.948592 6.786134 31 C 9.998282 10.283535 10.205743 10.433484 10.432276 32 H 5.543557 6.153955 6.824047 6.425107 5.615884 33 H 5.554486 6.156364 6.029307 4.912822 3.903055 34 H 1.082996 2.110159 3.400584 3.841910 3.432888 35 H 3.304208 2.190193 1.088596 2.162452 3.331259 36 H 3.477744 4.391167 4.382835 3.706772 2.727237 37 H 5.538691 6.342996 7.178163 7.586816 7.140614 38 H 7.180194 7.801707 8.349976 8.741193 8.442108 39 H 9.202518 9.649321 9.952489 10.335099 10.190241 40 H 8.292332 8.546659 8.225733 8.240585 8.248808 41 H 5.941962 6.361979 6.167985 6.101270 5.931869 42 H 4.316175 5.255664 5.274920 4.260184 2.958744 43 H 4.670121 5.864185 6.283164 5.524257 4.197159 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889549 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865891 3.587800 2.539919 1.475238 0.000000 26 C 6.101130 4.723529 3.020198 2.507346 1.401436 27 C 7.285839 5.975335 4.404327 3.778570 2.422153 28 C 7.450692 6.306147 5.207815 4.267555 2.792427 29 C 6.488092 5.517794 4.955995 3.765229 2.422362 30 C 5.126172 4.131391 3.775029 2.485999 1.400789 31 C 8.831467 7.726742 6.621621 5.705489 4.230372 32 H 6.296904 7.325062 9.051809 9.462796 10.891228 33 H 5.004965 6.456927 8.791562 8.601661 9.775844 34 H 2.958144 3.053658 4.256828 4.663266 6.006599 35 H 4.883010 5.287773 6.704027 6.300462 7.007188 36 H 1.085501 2.132783 4.487668 3.915024 4.949392 37 H 4.931484 3.482850 1.080120 2.213144 2.946120 38 H 6.298763 4.843954 2.718304 2.735406 2.162882 39 H 8.231341 6.870261 5.065251 4.654260 3.406316 40 H 6.949029 6.155090 5.899668 4.635166 3.406708 41 H 4.468493 3.732847 4.043496 2.677253 2.147343 42 H 2.751400 4.143585 6.476908 6.201942 7.348844 43 H 3.087866 4.117734 6.093362 6.142529 7.422051 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790622 2.428172 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721583 2.455536 1.437946 2.455448 3.722539 32 H 11.914594 13.233869 13.614336 12.740383 11.365463 33 H 11.060172 12.182094 12.161561 11.015173 9.765925 34 H 6.922451 8.202429 8.661293 7.960863 6.634290 35 H 8.106296 8.962494 8.855161 7.870179 6.884352 36 H 6.273919 7.337926 7.316707 6.226660 4.934871 37 H 2.908700 4.244472 5.284205 5.315787 4.317760 38 H 1.084470 2.132746 3.385524 3.875026 3.404202 39 H 2.148873 1.084067 2.156941 3.408943 3.874888 40 H 3.874825 3.409114 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393408 2.147219 1.083366 42 H 8.616895 9.731615 9.749171 8.657207 7.387735 43 H 8.526266 9.742014 9.984976 9.069895 7.752610 31 32 33 34 35 31 C 0.000000 32 H 15.026678 0.000000 33 H 13.451793 4.168980 0.000000 34 H 10.057372 5.527604 6.131609 0.000000 35 H 9.979612 7.853210 7.020151 4.186049 0.000000 36 H 8.635849 6.862504 4.858606 3.969168 5.131813 37 H 6.626471 9.746349 9.768477 4.951591 7.501917 38 H 4.586213 11.770001 11.276501 6.804520 8.461705 39 H 2.674239 14.047495 13.163643 8.978606 9.868190 40 H 2.674212 13.214432 11.195002 8.584204 8.048863 41 H 4.599806 10.737249 8.879328 6.247369 6.224043 42 H 11.057774 5.194292 2.568195 4.800135 6.248916 43 H 11.347478 4.809809 3.514366 4.755715 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627796 2.240306 0.000000 39 H 8.339344 4.694272 2.459220 0.000000 40 H 6.545393 6.338952 4.959202 4.302045 0.000000 41 H 4.125846 4.793293 4.296660 4.958209 2.482234 42 H 2.485732 7.482181 8.852104 10.702898 8.919430 43 H 3.242409 6.968734 8.564086 10.616199 9.503396 41 42 43 41 H 0.000000 42 H 6.563799 0.000000 43 H 7.116103 1.780086 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4417139754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000016 0.000013 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000701 0.000000334 -0.000000779 2 9 -0.000000035 0.000001273 -0.000000278 3 9 0.000000602 0.000000745 0.000000866 4 8 0.000000325 0.000002541 0.000000064 5 1 0.000000396 0.000000965 -0.000002420 6 7 -0.000000201 0.000001531 0.000001174 7 7 0.000000234 0.000002026 -0.000000010 8 7 0.000000101 0.000001006 0.000000481 9 7 -0.000000235 -0.000001424 0.000000068 10 7 -0.000000170 -0.000004323 0.000000316 11 6 0.000000750 0.000003452 -0.000001268 12 6 0.000000915 0.000002016 0.000000109 13 6 -0.000000581 0.000000912 0.000000085 14 6 0.000000015 -0.000000668 -0.000000208 15 6 0.000000021 0.000001873 -0.000000060 16 6 -0.000000405 0.000000151 -0.000000273 17 6 0.000001309 0.000001881 0.000000804 18 6 0.000000331 0.000000454 0.000000565 19 6 -0.000000573 0.000001596 0.000001343 20 6 0.000001013 0.000000726 0.000000580 21 6 0.000000239 0.000000626 0.000000613 22 6 -0.000000594 -0.000000933 -0.000000484 23 6 -0.000000678 -0.000000564 -0.000000429 24 6 -0.000000176 -0.000000774 -0.000000789 25 6 -0.000000211 -0.000001546 0.000000108 26 6 -0.000000577 -0.000001466 -0.000000271 27 6 -0.000000080 -0.000002281 -0.000001206 28 6 -0.000000213 -0.000003184 0.000000452 29 6 -0.000000555 -0.000002939 0.000000573 30 6 -0.000000275 -0.000002021 0.000000304 31 6 -0.000001299 -0.000001797 0.000001025 32 1 0.000000480 0.000002835 -0.000000948 33 1 0.000000244 0.000002150 0.000000487 34 1 0.000000072 0.000000983 -0.000000665 35 1 0.000000289 0.000001360 0.000000928 36 1 0.000000095 0.000000333 0.000000455 37 1 -0.000000329 -0.000001243 -0.000001564 38 1 -0.000000283 -0.000002002 -0.000001223 39 1 -0.000000554 -0.000002811 -0.000000440 40 1 -0.000000400 -0.000002246 0.000001204 41 1 -0.000000172 -0.000001412 0.000000490 42 1 -0.000000013 0.000001403 0.000000389 43 1 0.000000479 0.000000463 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004323 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001588 RMS 0.000000352 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 104 105 106 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 3.87D-11 DEPred=-4.31D-11 R=-8.96D-01 Trust test=-8.96D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00195 0.00248 0.00381 0.00561 Eigenvalues --- 0.00807 0.01098 0.01293 0.01526 0.01699 Eigenvalues --- 0.01756 0.01842 0.01861 0.01956 0.02027 Eigenvalues --- 0.02088 0.02093 0.02132 0.02145 0.02179 Eigenvalues --- 0.02187 0.02197 0.02206 0.02257 0.02286 Eigenvalues --- 0.02495 0.02511 0.02573 0.02623 0.02926 Eigenvalues --- 0.03120 0.03244 0.03701 0.04163 0.04704 Eigenvalues --- 0.05555 0.05647 0.06098 0.06256 0.07101 Eigenvalues --- 0.07262 0.07700 0.08891 0.10173 0.11090 Eigenvalues --- 0.11917 0.13003 0.13608 0.15061 0.15168 Eigenvalues --- 0.15434 0.15865 0.15935 0.15982 0.15993 Eigenvalues --- 0.16117 0.17141 0.17757 0.18490 0.20733 Eigenvalues --- 0.21121 0.21721 0.22213 0.22482 0.22821 Eigenvalues --- 0.23313 0.23687 0.24031 0.24116 0.24604 Eigenvalues --- 0.25012 0.25208 0.25620 0.27553 0.27971 Eigenvalues --- 0.28903 0.29880 0.30014 0.31457 0.31796 Eigenvalues --- 0.32755 0.32966 0.33797 0.34214 0.34728 Eigenvalues --- 0.34970 0.35126 0.35228 0.35361 0.35378 Eigenvalues --- 0.35441 0.35547 0.35695 0.35929 0.35999 Eigenvalues --- 0.36130 0.36658 0.38392 0.38559 0.39996 Eigenvalues --- 0.42500 0.42735 0.43833 0.45249 0.45898 Eigenvalues --- 0.46209 0.47358 0.48370 0.48424 0.49039 Eigenvalues --- 0.50446 0.51132 0.51764 0.52460 0.53660 Eigenvalues --- 0.53900 0.55795 0.56878 0.59138 0.60651 Eigenvalues --- 0.63237 0.64839 1.29127 Eigenvalue 1 is 8.75D-06 Eigenvector: D88 D87 D86 D85 D75 1 0.48382 0.48356 0.45227 0.45201 -0.08204 D76 D83 D71 D79 D6 1 -0.07924 0.06854 0.06784 -0.06570 0.06341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.07572812D-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= 1.00000000D-04 Quartic linear search produced a step of -0.60504. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00001 1.84804 R6 2.60628 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98079 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00000 -0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87031 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88823 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00205 0.00000 0.00000 0.00000 0.00001 2.00206 A24 2.11732 -0.00000 -0.00000 -0.00000 -0.00000 2.11731 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D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.662592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649345 5.299969 7.297976 2 9 0 -1.111986 7.919011 3.843877 3 9 0 3.888016 9.620485 3.884587 4 8 0 3.115840 5.624286 4.903875 5 1 0 3.257165 5.387581 3.965596 6 7 0 5.254070 7.458844 0.949424 7 7 0 4.347864 6.054516 2.457142 8 7 0 4.950364 7.089357 3.081332 9 7 0 2.054736 7.542584 8.479396 10 7 0 -0.391069 9.414526 15.446040 11 6 0 4.553250 6.322008 1.180090 12 6 0 5.482181 7.915829 2.169072 13 6 0 4.939610 7.173867 4.533788 14 6 0 3.540216 6.926830 5.063324 15 6 0 2.419408 8.004972 4.927813 16 6 0 1.063698 7.508225 4.596274 17 6 0 0.116915 8.358475 4.155711 18 6 0 0.344849 9.789855 4.256558 19 6 0 1.632322 10.179314 4.202676 20 6 0 2.658059 9.344007 4.365622 21 6 0 3.076212 7.577531 6.296747 22 6 0 2.297369 6.917392 7.365216 23 6 0 1.011264 5.521769 8.873265 24 6 0 1.324754 6.764754 9.351564 25 6 0 0.953783 7.318428 10.667678 26 6 0 0.291757 6.537780 11.624930 27 6 0 -0.057317 7.071989 12.854860 28 6 0 0.257881 8.405320 13.143973 29 6 0 0.922064 9.194939 12.199191 30 6 0 1.265479 8.649987 10.970998 31 6 0 -0.101625 8.964287 14.419122 32 1 0 4.184473 5.675201 0.397267 33 1 0 6.010472 8.819336 2.437001 34 1 0 0.834932 6.457433 4.724275 35 1 0 -0.487047 10.425631 4.554518 36 1 0 3.703360 8.371776 6.689400 37 1 0 0.448362 4.732525 9.349598 38 1 0 0.048611 5.501911 11.415331 39 1 0 -0.569182 6.464381 13.592429 40 1 0 1.163811 10.226393 12.429860 41 1 0 1.779319 9.252126 10.231350 42 1 0 5.326223 8.148722 4.819797 43 1 0 5.585190 6.391848 4.942455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139565 0.000000 3 F 5.943882 5.281732 0.000000 4 O 2.826218 4.925837 4.195808 0.000000 5 H 3.701016 5.050984 4.280422 0.977941 0.000000 6 N 7.613074 7.008302 3.892812 4.855442 4.168340 7 N 5.593301 5.933746 3.868487 2.772991 1.977336 8 N 5.646125 6.166189 2.860142 2.972133 2.558298 9 N 2.566986 5.626533 5.365711 4.194062 5.144343 10 N 9.353278 11.720344 12.329646 11.738891 12.701436 11 C 6.848778 6.460734 4.317035 4.052103 3.211235 12 C 6.916575 6.803530 2.896585 4.281341 3.817097 13 C 4.688078 6.136207 2.741031 2.421632 2.518785 14 C 3.348991 4.910648 2.960771 1.379180 1.911651 15 C 3.678003 3.695004 2.419714 2.480575 2.911775 16 C 3.538159 2.338471 3.597905 2.802700 3.115475 17 C 4.645065 1.341852 3.985898 4.126632 4.327069 18 C 5.577725 2.406809 3.566663 5.044738 5.286423 19 C 5.778337 3.573364 2.345555 4.841568 5.065277 20 C 5.096121 4.063997 1.349308 3.786239 4.021475 21 C 2.868048 4.865613 3.263618 2.399339 3.203575 22 C 1.743707 5.002676 4.685258 2.898312 3.849538 23 C 1.714024 5.962358 7.068386 4.493975 5.398823 24 C 2.543261 6.132261 6.679322 4.928549 5.885530 25 C 3.989094 7.154884 7.740769 6.384828 7.345178 26 C 4.700825 8.026399 9.074638 7.347278 8.293491 27 C 6.077147 9.111948 10.125526 8.682334 9.635457 28 C 6.764249 9.413013 10.019518 9.154305 10.116574 29 C 6.302511 8.693481 8.838020 8.413314 9.367004 30 C 4.986088 7.548677 7.618188 7.027708 7.980336 31 C 8.197795 10.674701 11.283805 10.585254 11.547749 32 H 7.361213 6.705690 5.273951 4.631855 3.698053 33 H 7.418521 7.315688 2.691127 4.967162 4.657708 34 H 2.937164 2.588784 4.475633 2.434940 2.754522 35 H 6.193799 2.679309 4.498694 6.012966 6.304594 36 H 3.745042 5.611555 3.075768 3.328960 4.064925 37 H 2.444076 6.549912 8.098748 5.260716 6.107860 38 H 4.422187 8.032202 9.402966 7.198744 8.112116 39 H 6.774796 9.871416 11.138662 9.475026 10.415198 40 H 7.130332 9.177274 8.989444 9.034946 9.971960 41 H 4.923527 7.136991 6.698036 6.582514 7.508555 42 H 5.270313 6.515806 2.260341 3.356432 3.554513 43 H 4.715035 6.956383 3.797839 2.586180 2.717076 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181885 6.613647 6.142408 0.000000 10 N 15.679419 14.228795 13.668333 7.617103 0.000000 11 C 1.355268 1.320832 2.088359 7.811034 15.411920 12 C 1.322275 2.198669 1.340933 7.190750 14.595172 13 C 3.609400 2.432194 1.454953 4.901660 12.349653 14 C 4.488263 2.864508 2.437873 3.775627 11.377365 15 C 4.915399 3.691535 3.263982 3.600074 10.978102 16 C 5.555284 4.180299 4.192454 4.007739 11.111604 17 C 6.122089 5.108257 5.111475 4.807815 11.350983 18 C 6.361699 5.763227 5.466682 5.079991 11.219936 19 C 5.576887 5.237844 4.670615 5.041935 11.449552 20 C 4.686526 4.161549 3.462299 4.531254 11.492511 21 C 5.775034 4.321949 3.753619 2.410102 9.955207 22 C 7.085029 5.388717 5.041787 1.300436 8.874858 23 C 9.194614 7.251438 7.177767 2.308172 7.766689 24 C 9.301465 7.561526 7.250257 1.377886 6.863525 25 C 10.628106 8.973859 8.577749 2.459862 5.388413 26 C 11.808444 10.036627 9.746791 3.743275 4.831438 27 C 13.042235 11.338139 10.981759 4.881282 3.509000 28 C 13.212296 11.681721 11.180694 5.072601 2.595986 29 C 12.179391 10.793789 10.188034 4.224937 3.509212 30 C 10.851711 9.419305 8.846512 2.838547 4.832667 31 C 14.573352 13.090213 12.553224 6.476996 1.158039 32 H 2.151813 2.100872 3.128998 8.564094 16.167365 33 H 2.153130 3.226282 2.128806 7.334063 14.510998 34 H 5.897551 4.200348 4.476088 4.094681 11.189447 35 H 7.399930 6.847043 6.547247 5.493387 10.938775 36 H 6.015437 4.867965 4.027130 2.570915 9.722675 37 H 10.054381 8.028681 8.069315 3.351734 7.732553 38 H 11.851649 9.951788 9.798097 4.099828 5.634580 39 H 13.955100 12.179489 11.888615 5.847271 3.488689 40 H 12.497598 11.269332 10.562857 4.858265 3.489144 41 H 10.071937 8.789791 8.115162 2.463276 5.650659 42 H 3.932038 3.305302 2.070214 4.945978 12.132878 43 H 4.146374 2.796703 2.086458 5.128182 12.457028 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537080 0.000000 14 C 4.058516 3.622988 1.516488 0.000000 15 C 4.629371 4.123006 2.682798 1.561078 0.000000 16 C 5.025375 5.057711 3.890809 2.586368 1.481427 17 C 5.716868 5.738357 4.980424 3.819995 2.454095 18 C 6.261091 5.853354 5.294533 4.365565 2.817834 19 C 5.704968 4.907171 4.481127 3.867742 2.423446 20 C 4.782452 3.852297 3.153294 2.666034 1.471744 21 C 5.471578 4.789659 2.596771 1.469710 1.577364 22 C 6.610542 6.175744 3.881262 2.616002 2.671826 23 C 8.507114 8.406356 6.082137 4.783874 4.869882 24 C 8.797283 8.378387 6.037012 4.829445 4.722921 25 C 10.196241 9.648294 7.316578 6.184801 5.963677 26 C 11.282799 10.874409 8.502437 7.332020 7.178504 27 C 12.574579 12.065827 9.706693 8.583202 8.357194 28 C 12.881184 12.164760 9.877771 8.846274 8.505161 29 C 11.952398 11.092073 8.887283 7.932190 7.518710 30 C 10.587295 9.787414 7.557502 6.560817 6.186088 31 C 14.280107 13.503403 11.240083 10.244276 9.867160 32 H 1.080356 3.137476 4.463971 4.873780 5.391580 33 H 3.152772 1.080372 2.872426 4.072016 4.445568 34 H 5.138625 5.500263 4.171084 2.766559 2.224155 35 H 7.323324 6.900807 6.326374 5.359044 3.800845 36 H 5.939391 4.879084 2.758616 2.181423 2.210490 37 H 9.279947 9.329133 7.023068 5.722472 5.843467 38 H 11.212693 10.992906 8.606563 7.387130 7.346691 39 H 13.428542 13.008412 10.625871 9.478747 9.294120 40 H 12.381027 11.369731 9.269440 8.414290 7.924137 41 H 9.909873 8.972023 6.838772 5.934328 5.485673 42 H 4.145098 2.665503 1.087021 2.177647 2.912371 43 H 3.901944 3.166194 1.093314 2.117246 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759161 2.369412 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635645 3.735150 4.064123 3.638574 2.650384 22 C 3.088375 4.139084 4.661237 4.591740 3.875064 23 C 4.716079 5.576924 6.322551 6.625167 6.135167 24 C 4.820132 5.567379 6.005875 6.185860 5.769737 25 C 6.075364 6.647388 6.897914 7.102206 6.835454 26 C 7.137202 7.689912 8.054298 8.375424 8.134608 27 C 8.345730 8.795488 9.026590 9.347226 9.197961 28 C 8.632339 8.989490 8.995035 9.218619 9.148849 29 C 7.789057 8.126839 7.985770 8.088121 8.025004 30 C 6.479309 6.917537 6.872450 6.948640 6.786158 31 C 9.998321 10.283598 10.205813 10.433534 10.432301 32 H 5.543544 6.153933 6.824018 6.425080 5.615864 33 H 5.554462 6.156327 6.029260 4.912774 3.903016 34 H 1.082996 2.110160 3.400585 3.841912 3.432890 35 H 3.304211 2.190194 1.088596 2.162450 3.331258 36 H 3.477745 4.391166 4.382838 3.706776 2.727239 37 H 5.538703 6.343015 7.178186 7.586835 7.140626 38 H 7.180197 7.801712 8.349985 8.741202 8.442115 39 H 9.202538 9.649351 9.952523 10.335125 10.190255 40 H 8.292377 8.546733 8.225821 8.240647 8.248837 41 H 5.942001 6.362043 6.168062 6.101327 5.931896 42 H 4.316170 5.255654 5.274907 4.260170 2.958730 43 H 4.670121 5.864181 6.283159 5.524250 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101131 4.723532 3.020203 2.507348 1.401435 27 C 7.285837 5.975336 4.404332 3.778571 2.422152 28 C 7.450686 6.306146 5.207821 4.267558 2.792428 29 C 6.488081 5.517790 4.955998 3.765228 2.422361 30 C 5.126162 4.131386 3.775031 2.485998 1.400789 31 C 8.831461 7.726742 6.621629 5.705493 4.230375 32 H 6.296902 7.325060 9.051814 9.462798 10.891230 33 H 5.004957 6.456920 8.791559 8.601653 9.775830 34 H 2.958146 3.053662 4.256840 4.663280 6.006620 35 H 4.883017 5.287791 6.704057 6.300500 7.007241 36 H 1.085502 2.132784 4.487670 3.915022 4.949384 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298766 4.843958 2.718307 2.735406 2.162881 39 H 8.231341 6.870264 5.065258 4.654262 3.406316 40 H 6.949015 6.155084 5.899671 4.635165 3.406708 41 H 4.468478 3.732838 4.043496 2.677251 2.147342 42 H 2.751398 4.143584 6.476909 6.201938 7.348832 43 H 3.087867 4.117734 6.093365 6.142525 7.422038 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437947 2.455450 3.722541 32 H 11.914600 13.233874 13.614338 12.740380 11.365460 33 H 11.060164 12.182080 12.161536 11.015140 9.765897 34 H 6.922467 8.202451 8.661327 7.960899 6.634321 35 H 8.106334 8.962548 8.855243 7.870275 6.884438 36 H 6.273916 7.337917 7.316691 6.226636 4.934850 37 H 2.908712 4.244486 5.284221 5.315799 4.317769 38 H 1.084470 2.132747 3.385526 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393410 2.147220 1.083366 42 H 8.616891 9.731603 9.749146 8.657173 7.387705 43 H 8.526265 9.742003 9.984948 9.069855 7.752575 31 32 33 34 35 31 C 0.000000 32 H 15.026681 0.000000 33 H 13.451764 4.168978 0.000000 34 H 10.057411 5.527595 6.131591 0.000000 35 H 9.979704 7.853179 7.020101 4.186053 0.000000 36 H 8.635831 6.862502 4.858598 3.969169 5.131818 37 H 6.626490 9.746353 9.768474 4.951602 7.501949 38 H 4.586216 11.770009 11.276501 6.804525 8.461720 39 H 2.674240 14.047503 13.163633 8.978628 9.868236 40 H 2.674211 13.214425 11.194961 8.584245 8.048978 41 H 4.599808 10.737241 8.879292 6.247403 6.224143 42 H 11.057745 5.194292 2.568197 4.800133 6.248904 43 H 11.347445 4.809816 3.514380 4.755718 7.300272 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627799 2.240314 0.000000 39 H 8.339339 4.694288 2.459222 0.000000 40 H 6.545364 6.338964 4.959200 4.302042 0.000000 41 H 4.125816 4.793300 4.296658 4.958209 2.482236 42 H 2.485730 7.482181 8.852110 10.702891 8.919386 43 H 3.242409 6.968734 8.564100 10.616195 9.503344 41 42 43 41 H 0.000000 42 H 6.563759 0.000000 43 H 7.116056 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278180 0.0637800 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418100959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.004276 0.001902 -0.000758 Rot= 1.000000 -0.000037 -0.000038 0.000114 Ang= -0.01 deg. B after Tr= -0.000002 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3115 1135. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000000239 -0.000001008 2 9 0.000000091 0.000001381 -0.000000146 3 9 -0.000000097 0.000001586 0.000001110 4 8 0.000000166 0.000000368 -0.000001225 5 1 -0.000000009 0.000001476 -0.000000253 6 7 0.000000729 0.000003017 -0.000000255 7 7 0.000000325 0.000001636 -0.000000527 8 7 0.000000397 0.000001676 -0.000000918 9 7 -0.000000460 -0.000000284 0.000000024 10 7 -0.000000629 -0.000003336 0.000000825 11 6 0.000000122 0.000002276 0.000000083 12 6 0.000000404 0.000001917 0.000000879 13 6 0.000000369 0.000001110 -0.000000000 14 6 0.000000356 0.000000436 -0.000000146 15 6 0.000000099 0.000001018 0.000000544 16 6 0.000000303 0.000001160 -0.000000110 17 6 0.000000233 0.000001211 0.000000215 18 6 0.000000192 0.000001431 0.000000827 19 6 0.000000444 0.000001165 0.000001178 20 6 0.000000248 0.000001037 0.000000651 21 6 0.000000047 0.000000190 -0.000000333 22 6 0.000000203 -0.000000268 -0.000000345 23 6 -0.000000060 -0.000000790 -0.000001022 24 6 -0.000000081 -0.000001222 -0.000000249 25 6 -0.000000224 -0.000001552 -0.000000387 26 6 -0.000000326 -0.000002226 -0.000000672 27 6 -0.000000600 -0.000002516 0.000000000 28 6 -0.000000401 -0.000002378 0.000000198 29 6 -0.000000347 -0.000002040 0.000000780 30 6 -0.000000376 -0.000001697 0.000000393 31 6 -0.000000486 -0.000003918 -0.000000177 32 1 0.000000442 0.000002692 -0.000000536 33 1 0.000000447 0.000001665 0.000000905 34 1 0.000000112 0.000000998 -0.000000539 35 1 0.000000214 0.000000978 0.000000918 36 1 0.000000039 -0.000000015 0.000000520 37 1 -0.000000244 -0.000000978 -0.000001402 38 1 -0.000000461 -0.000001815 -0.000000994 39 1 -0.000000533 -0.000002807 -0.000000806 40 1 -0.000000335 -0.000002462 0.000000999 41 1 -0.000000222 -0.000001424 0.000000768 42 1 0.000000139 0.000000601 0.000000485 43 1 0.000000111 0.000000946 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003918 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000160 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 94 102 112 120 121 DE= -4.27D-11 DEPred=-8.66D-11 R= 4.93D-01 Trust test= 4.93D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00063 0.00223 0.00265 0.00400 Eigenvalues --- 0.00818 0.01106 0.01266 0.01570 0.01666 Eigenvalues --- 0.01803 0.01821 0.01878 0.01923 0.01997 Eigenvalues --- 0.02049 0.02091 0.02110 0.02149 0.02161 Eigenvalues --- 0.02195 0.02205 0.02232 0.02245 0.02284 Eigenvalues --- 0.02290 0.02522 0.02583 0.02636 0.02835 Eigenvalues --- 0.03098 0.03414 0.03618 0.04558 0.04799 Eigenvalues --- 0.05547 0.05721 0.06173 0.06524 0.07128 Eigenvalues --- 0.07333 0.07825 0.08836 0.09982 0.11405 Eigenvalues --- 0.11825 0.13056 0.13811 0.15050 0.15286 Eigenvalues --- 0.15475 0.15742 0.15933 0.15986 0.15992 Eigenvalues --- 0.16051 0.17253 0.17343 0.18687 0.20803 Eigenvalues --- 0.21329 0.21732 0.22371 0.22580 0.22824 Eigenvalues --- 0.23407 0.23773 0.24050 0.24094 0.24627 Eigenvalues --- 0.25060 0.25558 0.25803 0.26993 0.28125 Eigenvalues --- 0.28683 0.30129 0.30582 0.31344 0.32334 Eigenvalues --- 0.32459 0.32940 0.34138 0.34355 0.34731 Eigenvalues --- 0.35004 0.35105 0.35234 0.35359 0.35434 Eigenvalues --- 0.35446 0.35558 0.35704 0.35920 0.35979 Eigenvalues --- 0.36217 0.36627 0.38688 0.38981 0.40578 Eigenvalues --- 0.42530 0.43199 0.45125 0.45940 0.45996 Eigenvalues --- 0.46226 0.47740 0.48375 0.48754 0.48957 Eigenvalues --- 0.49666 0.50923 0.51629 0.52445 0.53313 Eigenvalues --- 0.54149 0.55808 0.56780 0.59280 0.60562 Eigenvalues --- 0.63433 0.64426 1.29399 Eigenvalue 1 is 4.50D-05 Eigenvector: D87 D85 D88 D86 D22 1 0.46479 0.45886 0.45353 0.44759 0.09526 D21 D20 D34 D37 D57 1 0.08847 0.07792 -0.07373 -0.07267 0.06995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.90444547D-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= 1.00000000D-04 Quartic linear search produced a step of -0.33474. Iteration 1 RMS(Cart)= 0.00040054 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00001 -0.00001 3.29512 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 -0.00000 0.00002 0.00001 2.53575 R4 2.54982 -0.00000 -0.00000 -0.00002 -0.00002 2.54980 R5 1.84804 -0.00000 -0.00000 -0.00001 -0.00001 1.84803 R6 2.60627 0.00000 0.00000 -0.00001 -0.00001 2.60626 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00001 0.00001 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00001 -0.00001 2.55183 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00001 -0.00002 2.53398 R12 2.74946 0.00000 -0.00000 0.00001 0.00001 2.74947 R13 2.45747 0.00000 0.00000 0.00001 0.00001 2.45748 R14 2.60383 0.00000 0.00000 -0.00001 -0.00001 2.60382 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86575 0.00000 0.00000 -0.00001 -0.00001 2.86574 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00001 0.00001 2.06607 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00002 0.00002 2.77737 R23 2.79949 0.00000 -0.00000 0.00003 0.00003 2.79952 R24 2.78119 0.00000 0.00000 0.00002 0.00002 2.78121 R25 2.98079 -0.00000 -0.00000 -0.00003 -0.00003 2.98076 R26 2.54477 0.00000 0.00000 -0.00001 -0.00001 2.54476 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00002 0.00002 2.74564 R29 2.54389 0.00000 0.00000 -0.00002 -0.00002 2.54387 R30 2.05715 -0.00000 -0.00000 -0.00001 -0.00001 2.05714 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00001 0.00001 2.78781 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00001 -0.00001 2.64710 R39 2.61845 0.00000 0.00000 0.00001 0.00001 2.61846 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 0.00000 -0.00002 -0.00002 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00001 -0.00001 2.64375 R44 2.71733 -0.00000 -0.00000 -0.00001 -0.00001 2.71732 R45 2.62077 -0.00000 -0.00000 0.00001 0.00001 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 -0.00001 -0.00001 1.55366 A2 1.87030 -0.00000 0.00000 0.00000 0.00001 1.87031 A3 1.79479 -0.00000 -0.00000 -0.00001 -0.00001 1.79477 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00002 0.00002 2.09748 A7 2.27350 -0.00000 -0.00000 -0.00002 -0.00002 2.27348 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00001 -0.00001 2.15962 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00001 0.00001 1.92420 A13 2.21697 0.00000 0.00000 -0.00001 -0.00001 2.21696 A14 2.14202 -0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00002 0.00002 1.92406 A16 1.88822 -0.00000 0.00000 -0.00001 -0.00001 1.88821 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00002 -0.00001 1.96319 A19 1.87323 -0.00000 -0.00000 0.00001 0.00001 1.87324 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 0.00001 0.00001 1.97951 A22 2.00568 -0.00000 0.00000 0.00002 0.00002 2.00570 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00001 0.00001 2.11733 A25 2.10861 0.00000 0.00000 -0.00004 -0.00004 2.10857 A26 2.03184 -0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00001 -0.00002 1.94762 A29 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.10661 0.00000 -0.00000 0.00002 0.00002 2.10663 A31 2.10008 0.00000 0.00000 0.00001 0.00001 2.10008 A32 2.08541 -0.00000 -0.00000 -0.00001 -0.00001 2.08541 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 -0.00001 -0.00001 2.10962 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00001 0.00001 2.08178 A37 2.01782 -0.00000 -0.00000 -0.00004 -0.00004 2.01778 A38 2.06518 -0.00000 -0.00000 0.00002 0.00002 2.06520 A39 2.18079 0.00000 0.00000 0.00001 0.00001 2.18080 A40 2.15296 0.00000 0.00000 0.00006 0.00006 2.15302 A41 2.06056 0.00000 0.00000 0.00002 0.00002 2.06058 A42 2.12883 -0.00000 -0.00000 0.00000 0.00000 2.12884 A43 2.08531 0.00000 0.00000 -0.00003 -0.00003 2.08528 A44 2.18386 -0.00000 0.00000 -0.00003 -0.00003 2.18383 A45 2.03210 0.00000 0.00000 0.00001 0.00001 2.03211 A46 2.12829 -0.00000 -0.00000 0.00002 0.00002 2.12831 A47 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A48 1.94959 0.00000 -0.00000 -0.00000 -0.00000 1.94958 A49 1.99285 0.00000 0.00000 0.00001 0.00001 1.99286 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 0.00000 0.00000 -0.00001 -0.00001 2.09788 A52 1.93215 0.00000 0.00000 0.00001 0.00002 1.93217 A53 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A54 2.25114 -0.00000 -0.00000 -0.00001 -0.00001 2.25112 A55 1.99648 0.00000 0.00000 -0.00001 -0.00001 1.99648 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 0.00001 0.00001 2.20833 A58 2.11660 -0.00000 -0.00000 0.00001 0.00001 2.11661 A59 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08746 A60 2.07912 -0.00000 0.00000 -0.00001 -0.00001 2.07911 A61 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00001 0.00001 2.10620 A74 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07834 A75 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14168 0.00000 0.00000 0.00002 0.00003 3.14171 A77 3.14164 -0.00000 -0.00000 -0.00004 -0.00004 3.14160 D1 0.00858 -0.00000 -0.00000 -0.00006 -0.00007 0.00851 D2 3.13761 -0.00000 0.00000 -0.00007 -0.00007 3.13753 D3 -0.00895 0.00000 0.00000 0.00004 0.00004 -0.00891 D4 3.13218 0.00000 -0.00000 -0.00004 -0.00004 3.13214 D5 -0.89827 -0.00000 -0.00000 -0.00003 -0.00004 -0.89830 D6 1.64394 0.00000 -0.00000 0.00003 0.00003 1.64398 D7 2.86348 -0.00000 -0.00000 0.00002 0.00002 2.86350 D8 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 0.00000 0.00002 0.00002 3.13460 D10 0.00549 -0.00000 -0.00000 -0.00001 -0.00001 0.00548 D11 -3.13144 -0.00000 -0.00000 -0.00000 -0.00001 -3.13145 D12 -0.00131 -0.00000 -0.00000 -0.00001 -0.00002 -0.00133 D13 3.13371 -0.00000 0.00000 -0.00004 -0.00004 3.13367 D14 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D15 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00281 0.00000 0.00000 0.00002 0.00002 -0.00279 D17 3.13436 0.00000 0.00000 0.00001 0.00001 3.13437 D18 -3.13696 0.00000 -0.00000 0.00005 0.00005 -3.13691 D19 0.00021 0.00000 -0.00000 0.00004 0.00004 0.00025 D20 -0.82725 0.00000 0.00000 0.00014 0.00014 -0.82711 D21 -2.98059 -0.00000 -0.00000 0.00015 0.00015 -2.98044 D22 1.22563 0.00000 0.00000 0.00016 0.00016 1.22580 D23 2.30623 0.00000 0.00001 0.00010 0.00011 2.30634 D24 0.15289 0.00000 0.00000 0.00012 0.00012 0.15301 D25 -1.92407 0.00000 0.00001 0.00013 0.00013 -1.92394 D26 -0.00563 0.00000 0.00000 0.00007 0.00008 -0.00555 D27 -3.13540 0.00000 -0.00000 0.00008 0.00008 -3.13532 D28 -0.00157 -0.00000 -0.00000 -0.00004 -0.00005 -0.00161 D29 -3.13791 0.00000 0.00000 -0.00004 -0.00003 -3.13795 D30 1.20809 0.00000 0.00000 -0.00001 -0.00001 1.20808 D31 -1.29144 -0.00000 0.00000 -0.00008 -0.00008 -1.29152 D32 -2.59555 -0.00000 0.00000 -0.00005 -0.00005 -2.59559 D33 -2.96606 0.00000 0.00000 -0.00002 -0.00002 -2.96607 D34 0.81760 0.00000 0.00000 -0.00009 -0.00009 0.81751 D35 -0.48650 0.00000 0.00000 -0.00006 -0.00006 -0.48656 D36 -0.86381 -0.00000 0.00000 -0.00002 -0.00002 -0.86383 D37 2.91985 -0.00000 -0.00000 -0.00009 -0.00009 2.91976 D38 1.61574 -0.00000 0.00000 -0.00006 -0.00006 1.61568 D39 -0.03983 -0.00000 -0.00000 -0.00001 -0.00001 -0.03984 D40 -2.56006 -0.00000 -0.00000 0.00002 0.00001 -2.56005 D41 2.45084 0.00000 -0.00000 0.00006 0.00006 2.45089 D42 -0.06940 0.00000 -0.00000 0.00008 0.00008 -0.06932 D43 0.07408 0.00000 -0.00000 0.00003 0.00003 0.07410 D44 2.66964 -0.00000 -0.00000 -0.00001 -0.00002 2.66962 D45 -2.39756 0.00000 -0.00000 0.00006 0.00006 -2.39750 D46 0.19800 0.00000 -0.00000 0.00002 0.00002 0.19802 D47 -2.86958 -0.00000 -0.00000 0.00001 0.00001 -2.86957 D48 0.28712 -0.00000 -0.00000 -0.00005 -0.00005 0.28707 D49 -0.28056 0.00000 0.00000 -0.00001 -0.00001 -0.28057 D50 2.87614 0.00000 0.00000 -0.00007 -0.00007 2.87608 D51 2.30012 0.00000 -0.00000 -0.00000 -0.00001 2.30011 D52 -0.82637 0.00000 -0.00000 -0.00006 -0.00006 -0.82643 D53 0.06118 -0.00000 0.00000 0.00005 0.00005 0.06123 D54 3.06602 -0.00000 0.00000 -0.00001 -0.00000 3.06602 D55 -2.48518 -0.00000 -0.00000 0.00007 0.00007 -2.48511 D56 0.51966 -0.00000 -0.00000 0.00002 0.00002 0.51968 D57 1.22832 0.00000 0.00000 0.00007 0.00007 1.22839 D58 -2.05002 0.00000 0.00000 0.00002 0.00002 -2.05000 D59 -0.20679 -0.00000 -0.00000 0.00005 0.00005 -0.20674 D60 -2.55868 0.00000 0.00000 0.00002 0.00002 -2.55866 D61 2.32188 -0.00000 -0.00000 0.00004 0.00004 2.32192 D62 -0.03001 -0.00000 -0.00000 0.00001 0.00001 -0.03000 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 -0.00000 -0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 -0.00000 0.00000 0.00005 0.00005 -0.02286 D66 2.91627 -0.00000 -0.00000 0.00005 0.00005 2.91632 D67 -2.83402 -0.00000 -0.00000 -0.00001 -0.00001 -2.83404 D68 0.50739 -0.00000 -0.00000 0.00005 0.00005 0.50744 D69 0.50585 -0.00000 0.00000 -0.00001 -0.00001 0.50584 D70 -2.43593 -0.00000 0.00000 0.00005 0.00005 -2.43587 D71 -0.27011 0.00000 -0.00000 0.00003 0.00003 -0.27009 D72 2.65666 0.00000 -0.00000 -0.00004 -0.00004 2.65662 D73 2.74735 0.00000 0.00000 -0.00009 -0.00009 2.74726 D74 -0.25195 -0.00000 0.00000 -0.00003 -0.00003 -0.25198 D75 -0.11180 -0.00000 0.00000 -0.00002 -0.00002 -0.11183 D76 3.01653 0.00000 0.00000 -0.00003 -0.00002 3.01650 D77 1.20783 0.00000 0.00000 -0.00002 -0.00002 1.20781 D78 -1.94703 0.00000 0.00000 -0.00002 -0.00002 -1.94705 D79 -2.72922 -0.00000 0.00000 0.00001 0.00002 -2.72921 D80 0.39911 0.00000 0.00000 0.00001 0.00001 0.39912 D81 0.00798 -0.00000 -0.00000 -0.00000 -0.00001 0.00798 D82 -3.13931 -0.00000 -0.00001 -0.00001 -0.00002 -3.13933 D83 -3.13310 0.00000 0.00000 0.00008 0.00009 -3.13301 D84 0.00279 -0.00000 -0.00000 0.00008 0.00007 0.00286 D85 -3.06486 -0.00000 0.00001 0.00058 0.00059 -3.06427 D86 0.07807 -0.00000 0.00001 0.00057 0.00058 0.07865 D87 0.08268 -0.00000 0.00001 0.00059 0.00060 0.08328 D88 -3.05758 0.00000 0.00001 0.00058 0.00059 -3.05699 D89 -3.13570 0.00000 0.00000 -0.00001 -0.00000 -3.13571 D90 0.01119 -0.00000 0.00000 0.00004 0.00005 0.01124 D91 0.00456 0.00000 0.00000 0.00001 0.00001 0.00457 D92 -3.13173 -0.00000 0.00000 0.00006 0.00006 -3.13167 D93 3.13675 -0.00000 -0.00000 0.00000 0.00000 3.13675 D94 -0.00378 -0.00000 -0.00000 0.00001 0.00001 -0.00377 D95 -0.00354 0.00000 -0.00000 -0.00001 -0.00001 -0.00355 D96 3.13912 -0.00000 -0.00000 -0.00001 -0.00001 3.13912 D97 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D98 -3.14138 -0.00000 -0.00000 0.00002 0.00002 -3.14137 D99 3.13405 0.00000 0.00000 -0.00005 -0.00005 3.13400 D100 -0.00501 0.00000 -0.00000 -0.00003 -0.00003 -0.00504 D101 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 0.00001 0.00001 -3.14108 D103 3.13809 0.00000 -0.00000 -0.00002 -0.00002 3.13807 D104 -0.00202 0.00000 -0.00000 -0.00001 -0.00001 -0.00203 D105 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14111 D108 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D109 0.00030 -0.00000 -0.00000 0.00001 0.00001 0.00031 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14015 -0.00000 0.00000 0.00001 0.00001 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002264 0.000006 NO RMS Displacement 0.000401 0.000004 NO Predicted change in Energy=-4.139177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649092 5.300038 7.297858 2 9 0 -1.112017 7.919366 3.843745 3 9 0 3.888091 9.620446 3.884484 4 8 0 3.115619 5.624301 4.903840 5 1 0 3.256965 5.387572 3.965574 6 7 0 5.254405 7.458674 0.949534 7 7 0 4.347793 6.054490 2.457150 8 7 0 4.950430 7.089203 3.081409 9 7 0 2.054591 7.542606 8.479349 10 7 0 -0.390890 9.414448 15.446127 11 6 0 4.553342 6.321969 1.180120 12 6 0 5.482496 7.915580 2.169220 13 6 0 4.939536 7.173738 4.533868 14 6 0 3.540086 6.926808 5.063294 15 6 0 2.419374 8.005050 4.927771 16 6 0 1.063613 7.508418 4.596191 17 6 0 0.116915 8.358745 4.155611 18 6 0 0.344945 9.790118 4.256468 19 6 0 1.632451 10.179432 4.202630 20 6 0 2.658141 9.344070 4.365572 21 6 0 3.076093 7.577550 6.296712 22 6 0 2.297198 6.917423 7.365153 23 6 0 1.011112 5.521803 8.873190 24 6 0 1.324642 6.764763 9.351525 25 6 0 0.953737 7.318404 10.667678 26 6 0 0.292368 6.537543 11.625214 27 6 0 -0.056642 7.071734 12.855173 28 6 0 0.257956 8.405253 13.144029 29 6 0 0.921482 9.195087 12.198975 30 6 0 1.264843 8.650151 10.970755 31 6 0 -0.101479 8.964191 14.419206 32 1 0 4.184519 5.675246 0.397248 33 1 0 6.010946 8.818973 2.437213 34 1 0 0.834774 6.457635 4.724131 35 1 0 -0.486887 10.425961 4.554454 36 1 0 3.703288 8.371740 6.689398 37 1 0 0.448160 4.732583 9.349499 38 1 0 0.049731 5.501511 11.415835 39 1 0 -0.567984 6.463955 13.592962 40 1 0 1.162769 10.226690 12.429448 41 1 0 1.778181 9.252458 10.230894 42 1 0 5.326174 8.148581 4.819885 43 1 0 5.585045 6.391693 4.942609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139601 0.000000 3 F 5.943917 5.281706 0.000000 4 O 2.826158 4.925854 4.195828 0.000000 5 H 3.700950 5.051023 4.280434 0.977938 0.000000 6 N 7.613094 7.008568 3.892814 4.855498 4.168420 7 N 5.593267 5.933796 3.868418 2.773014 1.977379 8 N 5.646094 6.166328 2.860190 2.972158 2.558343 9 N 2.566995 5.626560 5.365810 4.194037 5.144321 10 N 9.353298 11.720519 12.329789 11.738852 12.701404 11 C 6.848775 6.460872 4.316955 4.052145 3.211300 12 C 6.916571 6.803797 2.896693 4.281379 3.817158 13 C 4.688007 6.136247 2.741098 2.421633 2.518807 14 C 3.348956 4.910656 2.960809 1.379175 1.911647 15 C 3.678006 3.695021 2.419728 2.480584 2.911799 16 C 3.538182 2.338466 3.597897 2.802727 3.115519 17 C 4.645102 1.341860 3.985871 4.126652 4.327112 18 C 5.577783 2.406822 3.566657 5.044776 5.286482 19 C 5.778339 3.573347 2.345547 4.841560 5.065291 20 C 5.096143 4.064011 1.349298 3.786252 4.021501 21 C 2.868045 4.865609 3.263680 2.399341 3.203579 22 C 1.743703 5.002695 4.685331 2.898282 3.849511 23 C 1.714022 5.962491 7.068456 4.493907 5.398757 24 C 2.543273 6.132378 6.679426 4.928505 5.885490 25 C 3.989111 7.155037 7.740901 6.384791 7.345146 26 C 4.700865 8.027016 9.074822 7.347219 8.293452 27 C 6.077186 9.112526 10.125715 8.682281 9.635422 28 C 6.764269 9.413193 10.019668 9.154270 10.116546 29 C 6.302521 8.693242 8.838125 8.413308 9.366992 30 C 4.986088 7.548363 7.618276 7.027702 7.980322 31 C 8.197812 10.674888 11.283958 10.585216 11.547718 32 H 7.361222 6.705797 5.273831 4.631902 3.698116 33 H 7.418526 7.316025 2.691369 4.967202 4.657769 34 H 2.937212 2.588771 4.475614 2.434953 2.754533 35 H 6.193848 2.679349 4.498682 6.012991 6.304647 36 H 3.745036 5.611555 3.075867 3.328963 4.064933 37 H 2.444070 6.550043 8.098809 5.260645 6.107786 38 H 4.422249 8.033195 9.403184 7.198668 8.112072 39 H 6.774841 9.872255 11.138877 9.474957 10.415154 40 H 7.130331 9.176747 8.989511 9.034954 9.971955 41 H 4.923514 7.136249 6.698063 6.582536 7.508554 42 H 5.270244 6.515804 2.260408 3.356425 3.554525 43 H 4.714936 6.956430 3.797911 2.586205 2.717133 6 7 8 9 10 6 N 0.000000 7 N 2.250907 0.000000 8 N 2.184903 1.350371 0.000000 9 N 8.181929 6.613634 6.142411 0.000000 10 N 15.679464 14.228772 13.668310 7.617097 0.000000 11 C 1.355270 1.320834 2.088355 7.811047 15.411937 12 C 1.322279 2.198661 1.340925 7.190784 14.595188 13 C 3.609401 2.432207 1.454958 4.901611 12.349559 14 C 4.488295 2.864493 2.437891 3.775624 11.377352 15 C 4.915516 3.691538 3.264058 3.600086 10.978150 16 C 5.555476 4.180340 4.192571 4.007757 11.111689 17 C 6.122324 5.108296 5.111606 4.807845 11.351129 18 C 6.361937 5.763268 5.466827 5.080051 11.220118 19 C 5.577069 5.237837 4.670721 5.041961 11.449687 20 C 4.686642 4.161531 3.462382 4.531303 11.492616 21 C 5.775074 4.321940 3.753638 2.410102 9.955198 22 C 7.085068 5.388700 5.041787 1.300440 8.874857 23 C 9.194636 7.251398 7.177723 2.308161 7.766710 24 C 9.301505 7.561504 7.250238 1.377881 6.863530 25 C 10.628158 8.973843 8.577737 2.459864 5.388413 26 C 11.808489 10.036593 9.746716 3.743267 4.831438 27 C 13.042284 11.338109 10.981691 4.881277 3.508999 28 C 13.212351 11.681706 11.180681 5.072603 2.595983 29 C 12.179461 10.793800 10.188090 4.224955 3.509193 30 C 10.851778 9.419316 8.846575 2.838567 4.832655 31 C 14.573405 13.090194 12.553207 6.476994 1.158039 32 H 2.151811 2.100876 3.128996 8.564110 16.167398 33 H 2.153126 3.226273 2.128799 7.334117 14.511028 34 H 5.897694 4.200361 4.476163 4.094725 11.189557 35 H 7.400180 6.847085 6.547384 5.493418 10.938963 36 H 6.015454 4.867952 4.027139 2.570912 9.722645 37 H 10.054400 8.028639 8.069266 3.351718 7.732576 38 H 11.851690 9.951741 9.797973 4.099815 5.634578 39 H 13.955140 12.179443 11.888506 5.847258 3.488694 40 H 12.497672 11.269355 10.562955 4.858285 3.489118 41 H 10.072012 8.789824 8.115293 2.463312 5.650642 42 H 3.932015 3.305294 2.070209 4.945921 12.132776 43 H 4.146374 2.796785 2.086462 5.128083 12.456834 11 12 13 14 15 11 C 0.000000 12 C 2.093141 0.000000 13 C 3.481707 2.537064 0.000000 14 C 4.058517 3.623022 1.516485 0.000000 15 C 4.629414 4.123145 2.682807 1.561079 0.000000 16 C 5.025476 5.057913 3.890844 2.586383 1.481443 17 C 5.716982 5.738606 4.980461 3.820005 2.454109 18 C 6.261197 5.853625 5.294588 4.365598 2.817867 19 C 5.705015 4.907405 4.481152 3.867736 2.423431 20 C 4.782467 3.852470 3.153320 2.666046 1.471752 21 C 5.471587 4.789700 2.596748 1.469719 1.577350 22 C 6.610551 6.175772 3.881214 2.615992 2.671832 23 C 8.507114 8.406346 6.082033 4.783833 4.869912 24 C 8.797297 8.378403 6.036931 4.829428 4.722959 25 C 10.196264 9.648319 7.316498 6.184793 5.963732 26 C 11.282835 10.874384 8.502241 7.331984 7.178681 27 C 12.574616 12.065808 9.706509 8.583171 8.357358 28 C 12.881209 12.164787 9.877687 8.846268 8.505221 29 C 11.952422 11.092158 8.887321 7.932220 7.518662 30 C 10.587313 9.787502 7.557558 6.560849 6.186012 31 C 14.280130 13.503426 11.239994 10.244268 9.867218 32 H 1.080356 3.137471 4.463984 4.873776 5.391601 33 H 3.152764 1.080370 2.872400 4.072068 4.445755 34 H 5.138693 5.500408 4.171099 2.766562 2.224167 35 H 7.323441 6.901078 6.326408 5.359058 3.800859 36 H 5.939386 4.879106 2.758592 2.181439 2.210481 37 H 9.279947 9.329116 7.022962 5.722428 5.843492 38 H 11.212739 10.992841 8.606277 7.387071 7.346964 39 H 13.428581 13.008359 10.625618 9.478698 9.294343 40 H 12.381042 11.369852 9.269556 8.414337 7.924007 41 H 9.909884 8.972167 6.838959 5.934395 5.485460 42 H 4.145078 2.665474 1.087021 2.177634 2.912341 43 H 3.902000 3.166139 1.093318 2.117255 3.553113 16 17 18 19 20 16 C 0.000000 17 C 1.346627 0.000000 18 C 2.416206 1.452928 0.000000 19 C 2.759127 2.369381 1.346157 0.000000 20 C 2.442401 2.733639 2.358334 1.332824 0.000000 21 C 2.635645 3.735145 4.064138 3.638554 2.650392 22 C 3.088391 4.139107 4.661287 4.591748 3.875098 23 C 4.716155 5.577041 6.322690 6.625233 6.135230 24 C 4.820204 5.567487 6.006013 6.185939 5.769816 25 C 6.075453 6.647526 6.898087 7.102322 6.835558 26 C 7.137547 7.690418 8.054838 8.375794 8.134855 27 C 8.346044 8.795959 9.027104 9.347584 9.198200 28 C 8.632435 8.989645 8.995230 9.218762 9.148966 29 C 7.788927 8.126654 7.985604 8.088012 8.024985 30 C 6.479129 6.917286 6.872218 6.948478 6.786107 31 C 9.998417 10.283757 10.206013 10.433684 10.432419 32 H 5.543618 6.154012 6.824081 6.425082 5.615844 33 H 5.554713 6.156647 6.029625 4.913121 3.903280 34 H 1.082997 2.110155 3.400601 3.841878 3.432891 35 H 3.304217 2.190213 1.088593 2.162441 3.331271 36 H 3.477746 4.391163 4.382854 3.706768 2.727255 37 H 5.538771 6.343126 7.178320 7.586895 7.140683 38 H 7.180750 7.802509 8.350798 8.741755 8.442468 39 H 9.202983 9.650021 9.953236 10.335619 10.190568 40 H 8.292089 8.546309 8.225389 8.240350 8.248712 41 H 5.941562 6.361415 6.167415 6.100859 5.931671 42 H 4.316164 5.255646 5.274915 4.260158 2.958715 43 H 4.670163 5.864222 6.283210 5.524267 4.197173 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889535 2.424035 0.000000 24 C 3.613874 2.216945 1.368231 0.000000 25 C 4.865891 3.587805 2.539932 1.475245 0.000000 26 C 6.101120 4.723533 3.020257 2.507365 1.401437 27 C 7.285828 5.975340 4.404381 3.778588 2.422157 28 C 7.450688 6.306152 5.207839 4.267565 2.792430 29 C 6.488104 5.517806 4.955996 3.765234 2.422365 30 C 5.126186 4.131400 3.775012 2.485995 1.400783 31 C 8.831458 7.726744 6.621645 5.705497 4.230374 32 H 6.296907 7.325072 9.051832 9.462823 10.891265 33 H 5.005020 6.456966 8.791557 8.601682 9.775869 34 H 2.958163 3.053700 4.256944 4.663376 6.006732 35 H 4.883005 5.287816 6.704196 6.300627 7.007412 36 H 1.085502 2.132785 4.487639 3.915003 4.949369 37 H 4.931468 3.482829 1.080117 2.213139 2.946129 38 H 6.298748 4.843959 2.718401 2.735430 2.162884 39 H 8.231322 6.870262 5.065318 4.654278 3.406318 40 H 6.949043 6.155100 5.899655 4.635164 3.406707 41 H 4.468522 3.732860 4.043457 2.677240 2.147336 42 H 2.751356 4.143529 6.476805 6.201852 7.348747 43 H 3.087829 4.117650 6.093196 6.142373 7.421874 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.407556 1.400244 0.000000 29 C 2.790614 2.428158 1.399011 0.000000 30 C 2.416016 2.790834 2.407679 1.386859 0.000000 31 C 3.721576 2.455526 1.437944 2.455441 3.722536 32 H 11.914680 13.233953 13.614377 12.740387 11.365457 33 H 11.060127 12.182051 12.161578 11.015267 9.766030 34 H 6.922827 8.202779 8.661445 7.960808 6.634184 35 H 8.106952 8.963141 8.855442 7.870023 6.884111 36 H 6.273829 7.337838 7.316673 6.226699 4.934931 37 H 2.908785 4.244550 5.284235 5.315778 4.317729 38 H 1.084470 2.132747 3.385518 3.875018 3.404193 39 H 2.148873 1.084065 2.156931 3.408928 3.874878 40 H 3.874815 3.409099 2.155678 1.084224 2.150274 41 H 3.394485 3.874142 3.393405 2.147223 1.083367 42 H 8.616678 9.731401 9.749056 8.657220 7.387772 43 H 8.525895 9.741650 9.984767 9.069877 7.752632 31 32 33 34 35 31 C 0.000000 32 H 15.026718 0.000000 33 H 13.451803 4.168970 0.000000 34 H 10.057529 5.527643 6.131775 0.000000 35 H 9.979913 7.853259 7.020467 4.186071 0.000000 36 H 8.635808 6.862494 4.858640 3.969187 5.131800 37 H 6.626503 9.746373 9.768463 4.951697 7.502088 38 H 4.586203 11.770128 11.276404 6.805099 8.462666 39 H 2.674226 14.047606 13.163555 8.979083 9.869078 40 H 2.674204 13.214403 11.195144 8.584012 8.048392 41 H 4.599802 10.737202 8.879509 6.247039 6.223312 42 H 11.057649 5.194274 2.568164 4.800119 6.248887 43 H 11.347254 4.809894 3.514270 4.755749 7.300297 36 37 38 39 40 36 H 0.000000 37 H 5.560167 0.000000 38 H 6.627662 2.240478 0.000000 39 H 8.339221 4.694378 2.459218 0.000000 40 H 6.545475 6.338925 4.959192 4.302028 0.000000 41 H 4.126002 4.793234 4.296653 4.958199 2.482236 42 H 2.485687 7.482076 8.851801 10.702614 8.919525 43 H 3.242355 6.968566 8.563572 10.615723 9.503498 41 42 43 41 H 0.000000 42 H 6.563979 0.000000 43 H 7.116329 1.780093 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278068 0.0637799 0.0619102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4325793551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000560 0.000382 -0.000261 Rot= 1.000000 -0.000008 0.000002 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1788 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2470 2412. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002994 0.000000254 0.000004304 2 9 0.000004464 0.000003878 0.000000159 3 9 0.000006154 -0.000000076 -0.000000105 4 8 -0.000001279 -0.000002099 -0.000001623 5 1 -0.000000058 0.000001811 -0.000003140 6 7 0.000000410 0.000000081 0.000005282 7 7 -0.000002939 0.000000146 -0.000001735 8 7 -0.000000902 0.000001997 0.000005083 9 7 0.000006895 -0.000002499 -0.000002796 10 7 0.000000878 -0.000005569 -0.000000122 11 6 0.000001795 0.000001534 -0.000001676 12 6 0.000000989 0.000007524 -0.000006638 13 6 0.000003068 -0.000000735 -0.000003414 14 6 0.000002362 0.000009136 0.000004277 15 6 -0.000004840 -0.000001822 -0.000001983 16 6 0.000010236 0.000000054 -0.000000776 17 6 -0.000009683 0.000002165 -0.000001331 18 6 0.000001011 -0.000004387 0.000004127 19 6 0.000006439 0.000003261 0.000000672 20 6 -0.000008107 -0.000000001 0.000000662 21 6 -0.000001114 -0.000002659 -0.000000772 22 6 -0.000002303 0.000008792 -0.000002094 23 6 -0.000006339 -0.000001650 0.000001696 24 6 -0.000002884 -0.000003397 0.000001299 25 6 -0.000001747 -0.000005958 -0.000001013 26 6 0.000000322 -0.000003070 -0.000000839 27 6 -0.000001423 -0.000009627 -0.000004996 28 6 0.000000001 -0.000001066 0.000004204 29 6 0.000002942 -0.000001992 -0.000006619 30 6 0.000000437 0.000004704 0.000002464 31 6 -0.000003679 0.000001445 0.000002833 32 1 -0.000000008 0.000002712 0.000000291 33 1 0.000000702 0.000003186 0.000001809 34 1 -0.000000354 0.000001452 0.000000813 35 1 -0.000001372 0.000001138 0.000000445 36 1 0.000000729 -0.000001210 0.000000330 37 1 -0.000001713 -0.000002158 0.000000750 38 1 0.000000001 -0.000002869 -0.000002299 39 1 -0.000001081 -0.000003712 -0.000000309 40 1 0.000000242 -0.000001031 0.000001058 41 1 0.000000158 -0.000001328 0.000001208 42 1 0.000000978 0.000001052 0.000000567 43 1 -0.000002385 0.000002593 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010236 RMS 0.000003369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008455 RMS 0.000002158 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= 2.88D-09 DEPred=-4.14D-11 R=-6.95D+01 Trust test=-6.95D+01 RLast= 1.30D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00008 0.00050 0.00172 0.00241 0.00501 Eigenvalues --- 0.00949 0.01167 0.01479 0.01577 0.01614 Eigenvalues --- 0.01735 0.01828 0.01860 0.01949 0.02005 Eigenvalues --- 0.02087 0.02101 0.02133 0.02147 0.02175 Eigenvalues --- 0.02188 0.02195 0.02207 0.02252 0.02281 Eigenvalues --- 0.02514 0.02547 0.02563 0.02740 0.02837 Eigenvalues --- 0.03113 0.03137 0.03507 0.04624 0.05034 Eigenvalues --- 0.05414 0.05667 0.06254 0.06454 0.07079 Eigenvalues --- 0.07359 0.07419 0.08935 0.10281 0.11660 Eigenvalues --- 0.11983 0.13025 0.13969 0.15028 0.15224 Eigenvalues --- 0.15360 0.15853 0.15954 0.15974 0.15992 Eigenvalues --- 0.16139 0.17232 0.17983 0.18727 0.20884 Eigenvalues --- 0.21443 0.21859 0.22373 0.22531 0.23118 Eigenvalues --- 0.23284 0.24030 0.24047 0.24250 0.24598 Eigenvalues --- 0.24955 0.25466 0.26915 0.27825 0.28122 Eigenvalues --- 0.28898 0.30041 0.30446 0.31560 0.31742 Eigenvalues --- 0.32655 0.33055 0.33977 0.34313 0.34676 Eigenvalues --- 0.35011 0.35080 0.35282 0.35405 0.35432 Eigenvalues --- 0.35438 0.35587 0.35703 0.35915 0.35987 Eigenvalues --- 0.36154 0.37110 0.38854 0.39450 0.42313 Eigenvalues --- 0.42529 0.43071 0.44699 0.45748 0.45912 Eigenvalues --- 0.46091 0.47056 0.47900 0.48603 0.49051 Eigenvalues --- 0.49830 0.51435 0.51733 0.52289 0.53368 Eigenvalues --- 0.54178 0.55716 0.56817 0.59429 0.60603 Eigenvalues --- 0.63281 0.64371 1.29267 Eigenvalue 1 is 8.49D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50400 0.50176 0.48004 0.47780 0.06156 D92 D90 D4 D99 D78 1 0.06106 0.05883 -0.04992 -0.04742 -0.04292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.53046358D-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=T Rises=F RFO-DIIS coefs: -0.34264 1.34264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059590 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00000 0.00001 0.00000 0.00001 3.29513 R2 3.23903 0.00000 0.00001 -0.00000 0.00000 3.23904 R3 2.53575 -0.00000 -0.00002 0.00001 -0.00001 2.53574 R4 2.54980 0.00001 0.00002 -0.00001 0.00001 2.54982 R5 1.84803 0.00000 0.00001 -0.00001 -0.00000 1.84803 R6 2.60626 0.00000 0.00001 -0.00002 -0.00000 2.60626 R7 2.56109 0.00000 -0.00000 0.00001 0.00000 2.56109 R8 2.49874 -0.00000 -0.00001 0.00001 -0.00000 2.49874 R9 2.55183 0.00000 0.00001 -0.00001 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00001 2.49601 R11 2.53398 0.00000 0.00002 -0.00001 0.00001 2.53399 R12 2.74947 -0.00000 -0.00001 0.00000 -0.00001 2.74946 R13 2.45748 -0.00000 -0.00001 0.00000 -0.00001 2.45747 R14 2.60382 0.00001 0.00001 0.00000 0.00002 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86574 -0.00000 0.00001 -0.00000 0.00001 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00001 0.00000 -0.00001 2.06606 R21 2.95001 -0.00001 -0.00000 0.00003 0.00003 2.95004 R22 2.77737 0.00000 -0.00002 0.00001 -0.00002 2.77735 R23 2.79952 -0.00001 -0.00004 0.00002 -0.00002 2.79950 R24 2.78121 -0.00000 -0.00002 0.00001 -0.00001 2.78119 R25 2.98076 0.00000 0.00004 -0.00005 -0.00002 2.98074 R26 2.54476 0.00000 0.00002 -0.00001 0.00001 2.54476 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74564 -0.00000 -0.00002 0.00002 -0.00001 2.74563 R29 2.54387 0.00000 0.00003 -0.00001 0.00001 2.54388 R30 2.05714 0.00000 0.00001 -0.00000 0.00000 2.05715 R31 2.51867 -0.00000 0.00000 -0.00000 0.00000 2.51867 R32 2.79271 0.00000 -0.00001 0.00002 0.00001 2.79272 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00001 -0.00000 0.00000 2.04113 R36 2.78781 -0.00001 -0.00001 0.00000 -0.00001 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64710 0.00000 0.00001 -0.00000 0.00001 2.64711 R39 2.61846 -0.00000 -0.00001 0.00000 -0.00000 2.61846 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64608 0.00001 0.00002 -0.00000 0.00002 2.64610 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64375 0.00001 0.00002 0.00000 0.00002 2.64377 R44 2.71732 0.00000 0.00001 -0.00000 0.00001 2.71733 R45 2.62078 -0.00000 -0.00001 0.00000 -0.00001 2.62077 R46 2.04889 0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55366 0.00001 0.00002 -0.00000 0.00002 1.55368 A2 1.87031 -0.00000 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79477 0.00000 0.00002 -0.00001 0.00001 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00001 0.00000 1.91221 A6 2.09748 -0.00000 -0.00003 0.00001 -0.00001 2.09747 A7 2.27348 0.00000 0.00003 -0.00002 0.00001 2.27348 A8 1.94956 0.00000 0.00000 0.00000 0.00001 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15962 0.00000 0.00001 0.00000 0.00001 2.15963 A11 2.12499 -0.00000 -0.00001 -0.00000 -0.00001 2.12498 A12 1.92420 -0.00000 -0.00001 0.00000 -0.00001 1.92419 A13 2.21696 0.00000 0.00001 0.00001 0.00002 2.21698 A14 2.14202 0.00000 -0.00000 -0.00001 -0.00001 2.14201 A15 1.92406 -0.00001 -0.00003 0.00001 -0.00002 1.92405 A16 1.88821 0.00000 0.00002 -0.00000 0.00001 1.88822 A17 1.90417 0.00000 0.00001 0.00000 0.00001 1.90418 A18 1.96319 0.00000 0.00002 -0.00001 0.00001 1.96320 A19 1.87324 0.00000 -0.00002 0.00001 -0.00001 1.87324 A20 1.91039 -0.00000 -0.00000 -0.00001 -0.00001 1.91039 A21 1.97951 0.00000 -0.00002 0.00002 0.00001 1.97952 A22 2.00570 -0.00000 -0.00002 0.00002 -0.00000 2.00570 A23 2.00206 -0.00000 0.00000 0.00003 0.00003 2.00209 A24 2.11733 -0.00000 -0.00002 -0.00002 -0.00004 2.11729 A25 2.10857 0.00000 0.00005 -0.00004 0.00001 2.10858 A26 2.03184 0.00000 0.00000 -0.00003 -0.00003 2.03181 A27 2.14731 -0.00000 -0.00001 0.00002 0.00001 2.14732 A28 1.94762 0.00000 0.00002 -0.00002 -0.00000 1.94762 A29 2.07649 -0.00000 0.00000 -0.00002 -0.00002 2.07647 A30 2.10663 -0.00000 -0.00002 0.00006 0.00004 2.10667 A31 2.10008 -0.00000 -0.00001 0.00001 0.00000 2.10008 A32 2.08541 0.00000 0.00001 -0.00001 0.00000 2.08541 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00001 2.09759 A34 2.10962 0.00000 0.00002 0.00000 0.00002 2.10964 A35 2.07425 -0.00000 0.00000 -0.00000 0.00000 2.07425 A36 2.08178 -0.00000 -0.00002 0.00000 -0.00001 2.08177 A37 2.01778 0.00000 0.00005 -0.00003 0.00002 2.01780 A38 2.06520 -0.00000 -0.00003 0.00001 -0.00002 2.06518 A39 2.18080 0.00000 -0.00001 0.00002 0.00001 2.18081 A40 2.15302 -0.00000 -0.00008 0.00004 -0.00004 2.15298 A41 2.06058 -0.00000 -0.00003 0.00002 -0.00001 2.06058 A42 2.12884 0.00000 -0.00000 -0.00001 -0.00001 2.12883 A43 2.08528 0.00000 0.00004 -0.00002 0.00002 2.08530 A44 2.18383 0.00001 0.00004 -0.00000 0.00004 2.18386 A45 2.03211 -0.00000 -0.00002 0.00000 -0.00001 2.03210 A46 2.12831 0.00000 -0.00003 -0.00001 -0.00004 2.12827 A47 1.93502 0.00000 -0.00001 0.00003 0.00003 1.93505 A48 1.94958 -0.00000 0.00000 -0.00002 -0.00002 1.94957 A49 1.99286 -0.00000 -0.00001 -0.00000 -0.00001 1.99285 A50 2.19237 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09788 0.00000 0.00001 -0.00000 0.00001 2.09789 A52 1.93217 -0.00001 -0.00002 0.00000 -0.00002 1.93215 A53 2.09989 0.00000 0.00000 -0.00001 -0.00000 2.09989 A54 2.25112 0.00000 0.00002 0.00000 0.00002 2.25114 A55 1.99648 0.00000 0.00001 -0.00000 0.00001 1.99649 A56 2.07837 0.00000 -0.00000 -0.00000 -0.00000 2.07837 A57 2.20833 -0.00001 -0.00001 0.00000 -0.00001 2.20832 A58 2.11661 -0.00001 -0.00002 0.00000 -0.00002 2.11659 A59 2.08746 0.00000 0.00001 -0.00000 0.00001 2.08747 A60 2.07911 0.00000 0.00001 -0.00000 0.00001 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 0.00001 -0.00000 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 -0.00000 0.00000 -0.00000 0.00000 2.10225 A66 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00001 0.00000 2.10003 A68 2.09089 0.00000 0.00000 -0.00001 -0.00000 2.09089 A69 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 -0.00000 0.00000 -0.00001 -0.00000 2.08729 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 -0.00001 0.00000 -0.00000 2.10620 A74 2.07834 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 0.00000 -0.00001 -0.00000 2.09864 A76 3.14171 -0.00000 -0.00004 0.00005 0.00001 3.14173 A77 3.14160 0.00000 0.00006 0.00000 0.00006 3.14166 D1 0.00851 0.00000 0.00009 -0.00001 0.00008 0.00859 D2 3.13753 0.00000 0.00010 -0.00001 0.00009 3.13762 D3 -0.00891 -0.00000 -0.00005 0.00000 -0.00005 -0.00896 D4 3.13214 -0.00000 0.00006 0.00001 0.00007 3.13220 D5 -0.89830 0.00000 0.00005 -0.00005 -0.00001 -0.89831 D6 1.64398 -0.00000 -0.00004 -0.00004 -0.00008 1.64390 D7 2.86350 -0.00000 -0.00002 -0.00005 -0.00008 2.86342 D8 -0.00672 -0.00000 -0.00000 0.00001 0.00000 -0.00672 D9 3.13460 -0.00000 -0.00002 0.00001 -0.00002 3.13458 D10 0.00548 0.00000 0.00002 -0.00001 0.00000 0.00548 D11 -3.13145 -0.00000 0.00001 -0.00002 -0.00001 -3.13145 D12 -0.00133 0.00000 0.00002 -0.00001 0.00001 -0.00132 D13 3.13367 0.00000 0.00005 0.00003 0.00009 3.13376 D14 0.00508 -0.00000 -0.00001 0.00000 -0.00001 0.00507 D15 -3.13624 -0.00000 0.00001 0.00000 0.00001 -3.13623 D16 -0.00279 -0.00000 -0.00002 0.00002 -0.00001 -0.00280 D17 3.13437 -0.00000 -0.00002 0.00002 0.00000 3.13437 D18 -3.13691 -0.00000 -0.00006 -0.00003 -0.00010 -3.13701 D19 0.00025 -0.00000 -0.00006 -0.00003 -0.00009 0.00016 D20 -0.82711 0.00000 -0.00019 0.00020 0.00002 -0.82709 D21 -2.98044 0.00000 -0.00021 0.00021 0.00001 -2.98043 D22 1.22580 -0.00000 -0.00022 0.00022 0.00000 1.22580 D23 2.30634 0.00000 -0.00015 0.00026 0.00011 2.30645 D24 0.15301 0.00000 -0.00016 0.00027 0.00010 0.15312 D25 -1.92394 -0.00000 -0.00018 0.00028 0.00010 -1.92384 D26 -0.00555 -0.00000 -0.00010 0.00001 -0.00009 -0.00564 D27 -3.13532 -0.00000 -0.00011 0.00001 -0.00010 -3.13542 D28 -0.00161 0.00000 0.00006 -0.00001 0.00005 -0.00156 D29 -3.13795 0.00000 0.00005 -0.00000 0.00004 -3.13790 D30 1.20808 -0.00000 0.00001 -0.00006 -0.00005 1.20803 D31 -1.29152 0.00000 0.00010 -0.00010 0.00001 -1.29151 D32 -2.59559 -0.00000 0.00006 -0.00003 0.00003 -2.59556 D33 -2.96607 -0.00000 0.00002 -0.00007 -0.00004 -2.96612 D34 0.81751 0.00000 0.00012 -0.00010 0.00002 0.81753 D35 -0.48656 -0.00000 0.00008 -0.00003 0.00004 -0.48652 D36 -0.86383 -0.00000 0.00002 -0.00008 -0.00005 -0.86388 D37 2.91976 0.00000 0.00012 -0.00011 0.00001 2.91976 D38 1.61568 -0.00000 0.00008 -0.00005 0.00003 1.61572 D39 -0.03984 0.00000 0.00002 0.00003 0.00005 -0.03979 D40 -2.56005 0.00000 -0.00002 0.00010 0.00008 -2.55997 D41 2.45089 -0.00000 -0.00008 0.00007 -0.00001 2.45088 D42 -0.06932 -0.00000 -0.00011 0.00013 0.00002 -0.06929 D43 0.07410 -0.00000 -0.00003 0.00000 -0.00003 0.07407 D44 2.66962 -0.00000 0.00002 -0.00005 -0.00003 2.66960 D45 -2.39750 -0.00000 -0.00009 -0.00003 -0.00011 -2.39761 D46 0.19802 -0.00000 -0.00003 -0.00007 -0.00010 0.19792 D47 -2.86957 0.00000 -0.00001 0.00002 0.00001 -2.86956 D48 0.28707 0.00000 0.00007 0.00000 0.00007 0.28714 D49 -0.28057 -0.00000 0.00001 -0.00002 -0.00001 -0.28058 D50 2.87608 -0.00000 0.00009 -0.00004 0.00004 2.87612 D51 2.30011 -0.00000 0.00001 0.00003 0.00004 2.30015 D52 -0.82643 0.00000 0.00008 0.00001 0.00009 -0.82634 D53 0.06123 0.00000 -0.00007 0.00000 -0.00007 0.06117 D54 3.06602 0.00000 0.00000 -0.00003 -0.00002 3.06600 D55 -2.48511 0.00000 -0.00009 0.00007 -0.00002 -2.48513 D56 0.51968 0.00000 -0.00002 0.00004 0.00002 0.51970 D57 1.22839 -0.00000 -0.00010 0.00004 -0.00005 1.22834 D58 -2.05000 0.00000 -0.00003 0.00002 -0.00001 -2.05001 D59 -0.20674 -0.00000 -0.00006 -0.00003 -0.00010 -0.20684 D60 -2.55866 -0.00000 -0.00002 -0.00003 -0.00005 -2.55872 D61 2.32192 -0.00000 -0.00005 -0.00000 -0.00006 2.32186 D62 -0.03000 0.00000 -0.00001 0.00000 -0.00001 -0.03001 D63 3.13388 0.00000 0.00000 -0.00001 -0.00001 3.13388 D64 -0.21012 0.00000 0.00001 -0.00000 0.00000 -0.21011 D65 -0.02286 -0.00000 -0.00007 0.00001 -0.00006 -0.02293 D66 2.91632 -0.00000 -0.00007 0.00002 -0.00005 2.91627 D67 -2.83404 0.00000 0.00002 0.00001 0.00002 -2.83401 D68 0.50744 -0.00000 -0.00007 0.00002 -0.00005 0.50739 D69 0.50584 0.00000 0.00001 -0.00000 0.00001 0.50585 D70 -2.43587 -0.00000 -0.00007 0.00001 -0.00006 -2.43593 D71 -0.27009 -0.00000 -0.00004 0.00003 -0.00001 -0.27009 D72 2.65662 0.00000 0.00005 0.00001 0.00006 2.65669 D73 2.74726 0.00000 0.00011 -0.00008 0.00004 2.74730 D74 -0.25198 0.00000 0.00004 -0.00005 -0.00001 -0.25199 D75 -0.11183 0.00000 0.00003 0.00007 0.00010 -0.11172 D76 3.01650 -0.00000 0.00003 0.00008 0.00011 3.01661 D77 1.20781 0.00000 0.00002 0.00010 0.00012 1.20793 D78 -1.94705 -0.00000 0.00003 0.00010 0.00013 -1.94692 D79 -2.72921 -0.00000 -0.00002 0.00011 0.00009 -2.72912 D80 0.39912 -0.00000 -0.00001 0.00012 0.00010 0.39922 D81 0.00798 0.00000 0.00001 -0.00000 0.00001 0.00799 D82 -3.13933 0.00000 0.00002 -0.00000 0.00002 -3.13931 D83 -3.13301 -0.00000 -0.00012 -0.00000 -0.00012 -3.13313 D84 0.00286 -0.00000 -0.00010 -0.00001 -0.00011 0.00276 D85 -3.06427 -0.00000 -0.00079 -0.00014 -0.00093 -3.06520 D86 0.07865 -0.00000 -0.00077 -0.00014 -0.00091 0.07773 D87 0.08328 -0.00000 -0.00081 -0.00014 -0.00095 0.08234 D88 -3.05699 0.00000 -0.00079 -0.00013 -0.00093 -3.05791 D89 -3.13571 0.00000 0.00000 -0.00001 -0.00000 -3.13571 D90 0.01124 0.00000 -0.00006 -0.00002 -0.00009 0.01115 D91 0.00457 0.00000 -0.00001 -0.00001 -0.00002 0.00455 D92 -3.13167 0.00000 -0.00008 -0.00003 -0.00011 -3.13178 D93 3.13675 -0.00000 -0.00000 0.00001 0.00001 3.13676 D94 -0.00377 -0.00000 -0.00001 0.00001 -0.00000 -0.00377 D95 -0.00355 -0.00000 0.00002 0.00001 0.00003 -0.00352 D96 3.13912 -0.00000 0.00001 0.00001 0.00002 3.13914 D97 -0.00233 -0.00000 0.00000 0.00000 0.00001 -0.00232 D98 -3.14137 -0.00000 -0.00002 -0.00001 -0.00003 -3.14139 D99 3.13400 0.00000 0.00007 0.00002 0.00009 3.13408 D100 -0.00504 0.00000 0.00005 0.00001 0.00005 -0.00499 D101 -0.00098 -0.00000 0.00000 0.00000 0.00001 -0.00098 D102 -3.14108 -0.00000 -0.00001 0.00000 -0.00001 -3.14109 D103 3.13807 -0.00000 0.00003 0.00001 0.00004 3.13811 D104 -0.00203 -0.00000 0.00001 0.00001 0.00002 -0.00200 D105 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14109 D108 -0.00064 0.00000 0.00001 -0.00000 0.00001 -0.00063 D109 0.00031 -0.00000 -0.00001 -0.00001 -0.00002 0.00029 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D111 -3.14015 0.00000 -0.00001 -0.00001 -0.00001 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003441 0.000006 NO RMS Displacement 0.000596 0.000004 NO Predicted change in Energy=-3.090672D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649554 5.299877 7.298061 2 9 0 -1.112044 7.918822 3.844107 3 9 0 3.887859 9.620514 3.884474 4 8 0 3.115921 5.624275 4.903816 5 1 0 3.257180 5.387629 3.965518 6 7 0 5.254150 7.458861 0.949364 7 7 0 4.347753 6.054650 2.457082 8 7 0 4.950344 7.089437 3.081268 9 7 0 2.054792 7.542562 8.479397 10 7 0 -0.391175 9.414657 15.445933 11 6 0 4.553201 6.322100 1.180033 12 6 0 5.482280 7.915837 2.169014 13 6 0 4.939616 7.173953 4.533725 14 6 0 3.540256 6.926819 5.063300 15 6 0 2.419409 8.004955 4.927876 16 6 0 1.063698 7.508148 4.596406 17 6 0 0.116851 8.358346 4.155886 18 6 0 0.344720 9.789744 4.256711 19 6 0 1.632174 10.179241 4.202758 20 6 0 2.657962 9.343987 4.365632 21 6 0 3.076282 7.577501 6.296746 22 6 0 2.297474 6.917347 7.365241 23 6 0 1.011425 5.521702 8.873328 24 6 0 1.324834 6.764723 9.351582 25 6 0 0.953807 7.318428 10.667666 26 6 0 0.291445 6.537897 11.624782 27 6 0 -0.057671 7.072131 12.854690 28 6 0 0.257821 8.405371 13.143913 29 6 0 0.922332 9.194877 12.199263 30 6 0 1.265782 8.649899 10.971093 31 6 0 -0.101729 8.964362 14.419039 32 1 0 4.184372 5.675318 0.397214 33 1 0 6.010669 8.819283 2.436958 34 1 0 0.834987 6.457346 4.724424 35 1 0 -0.487195 10.425479 4.554701 36 1 0 3.703450 8.371726 6.689407 37 1 0 0.448583 4.732430 9.349686 38 1 0 0.048039 5.502110 11.415085 39 1 0 -0.569805 6.464617 13.592150 40 1 0 1.164302 10.226259 12.430016 41 1 0 1.779870 9.251950 10.231547 42 1 0 5.326160 8.148839 4.819721 43 1 0 5.585269 6.391992 4.942387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139562 0.000000 3 F 5.943946 5.281706 0.000000 4 O 2.826283 4.925812 4.195816 0.000000 5 H 3.701082 5.050920 4.280379 0.977936 0.000000 6 N 7.613165 7.008532 3.892861 4.855453 4.168342 7 N 5.593304 5.933663 3.868377 2.772931 1.977283 8 N 5.646157 6.166226 2.860134 2.972119 2.558291 9 N 2.566984 5.626396 5.365756 4.194114 5.144373 10 N 9.353277 11.720049 12.329633 11.738950 12.701471 11 C 6.848823 6.460791 4.316969 4.052073 3.211204 12 C 6.916658 6.803753 2.896706 4.281361 3.817110 13 C 4.688094 6.136204 2.741055 2.421639 2.518811 14 C 3.349007 4.910641 2.960820 1.379172 1.911639 15 C 3.678030 3.695015 2.419724 2.480594 2.911768 16 C 3.538167 2.338474 3.597892 2.802695 3.115443 17 C 4.645071 1.341854 3.985879 4.126617 4.327016 18 C 5.577752 2.406814 3.566656 5.044743 5.286382 19 C 5.778357 3.573354 2.345548 4.841561 5.065222 20 C 5.096161 4.063992 1.349305 3.786242 4.021433 21 C 2.868058 4.865595 3.263682 2.399358 3.203575 22 C 1.743709 5.002615 4.685315 2.898362 3.849570 23 C 1.714024 5.962245 7.068437 4.494046 5.398888 24 C 2.543258 6.132096 6.679365 4.928614 5.885579 25 C 3.989091 7.154661 7.740799 6.384893 7.345223 26 C 4.700815 8.025935 9.074640 7.347363 8.293553 27 C 6.077140 9.111488 10.125525 8.682417 9.635516 28 C 6.764244 9.412739 10.019529 9.154367 10.116613 29 C 6.302512 8.693425 8.838056 8.413357 9.367028 30 C 4.986090 7.548673 7.618238 7.027750 7.980361 31 C 8.197790 10.674413 11.283812 10.585316 11.547787 32 H 7.361246 6.705699 5.273848 4.631809 3.698005 33 H 7.418617 7.316006 2.691393 4.967196 4.657730 34 H 2.937152 2.588783 4.475620 2.434924 2.754497 35 H 6.193829 2.679312 4.498696 6.012977 6.304555 36 H 3.745024 5.611581 3.075895 3.328965 4.064918 37 H 2.444072 6.549813 8.098798 5.260783 6.107927 38 H 4.422175 8.031563 9.402955 7.198850 8.112197 39 H 6.774786 9.870820 11.138646 9.475120 10.415266 40 H 7.130335 9.177356 8.989493 9.034974 9.971971 41 H 4.923535 7.137211 6.698118 6.582535 7.508564 42 H 5.270312 6.515766 2.260360 3.356435 3.554522 43 H 4.715057 6.956395 3.797859 2.586224 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184899 1.350373 0.000000 9 N 8.181949 6.613610 6.142421 0.000000 10 N 15.679456 14.228750 13.668336 7.617094 0.000000 11 C 1.355272 1.320830 2.088354 7.811037 15.411900 12 C 1.322277 2.198670 1.340932 7.190823 14.595222 13 C 3.609397 2.432199 1.454954 4.901674 12.349670 14 C 4.488315 2.864456 2.437877 3.775640 11.377370 15 C 4.915540 3.691480 3.264011 3.600007 10.977985 16 C 5.555469 4.180237 4.192491 4.007626 11.111420 17 C 6.122312 5.108179 5.111515 4.807688 11.350728 18 C 6.361923 5.763147 5.466726 5.079887 11.219667 19 C 5.577074 5.237748 4.670640 5.041857 11.449346 20 C 4.686660 4.161453 3.462311 4.531225 11.492402 21 C 5.775092 4.321891 3.753614 2.410109 9.955200 22 C 7.085100 5.388684 5.041801 1.300435 8.874851 23 C 9.194700 7.251437 7.177802 2.308175 7.766693 24 C 9.301538 7.561506 7.250283 1.377890 6.863523 25 C 10.628173 8.973835 8.577773 2.459864 5.388412 26 C 11.808521 10.036627 9.746854 3.743286 4.831451 27 C 13.042308 11.338135 10.981817 4.881291 3.509016 28 C 13.212351 11.681687 11.180710 5.072599 2.595987 29 C 12.179435 10.793732 10.188013 4.224928 3.509197 30 C 10.851760 9.419249 8.846490 2.838535 4.832655 31 C 14.573405 13.090177 12.553240 6.476994 1.158039 32 H 2.151818 2.100866 3.128992 8.564075 16.167319 33 H 2.153138 3.226281 2.128801 7.334170 14.511082 34 H 5.897721 4.200302 4.476122 4.094562 11.189276 35 H 7.400157 6.846961 6.547290 5.493281 10.938460 36 H 6.015487 4.867910 4.027118 2.570924 9.722675 37 H 10.054467 8.028685 8.069349 3.351739 7.732572 38 H 11.851741 9.951817 9.798199 4.099850 5.634596 39 H 13.955179 12.179499 11.888696 5.847283 3.488718 40 H 12.497629 11.269255 10.562805 4.858250 3.489120 41 H 10.071976 8.789713 8.115100 2.463254 5.650640 42 H 3.932037 3.305295 2.070215 4.945973 12.132872 43 H 4.146334 2.796782 2.086462 5.128207 12.457080 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481699 2.537072 0.000000 14 C 4.058511 3.623052 1.516488 0.000000 15 C 4.629406 4.123158 2.682790 1.561094 0.000000 16 C 5.025431 5.057896 3.890804 2.586363 1.481433 17 C 5.716923 5.738580 4.980423 3.819996 2.454104 18 C 6.261136 5.853591 5.294542 4.365590 2.817848 19 C 5.704981 4.907385 4.481124 3.867759 2.423439 20 C 4.782445 3.852468 3.153291 2.666061 1.471744 21 C 5.471570 4.789725 2.596749 1.469710 1.577342 22 C 6.610554 6.175819 3.881268 2.616013 2.671799 23 C 8.507150 8.406441 6.082168 4.783895 4.869862 24 C 8.797300 8.378466 6.037041 4.829465 4.722864 25 C 10.196249 9.648370 7.316610 6.184820 5.963598 26 C 11.282815 10.874513 8.502538 7.332058 7.178373 27 C 12.574590 12.065926 9.706786 8.583236 8.357061 28 C 12.881178 12.164827 9.877800 8.846287 8.505061 29 C 11.952385 11.092113 8.887248 7.932186 7.518659 30 C 10.587287 9.787456 7.557458 6.560812 6.186056 31 C 14.280099 13.503469 11.240114 10.244290 9.867055 32 H 1.080355 3.137478 4.463970 4.873756 5.391586 33 H 3.152776 1.080372 2.872403 4.072105 4.445779 34 H 5.138689 5.500422 4.171076 2.766536 2.224158 35 H 7.323367 6.901046 6.326384 5.359072 3.800860 36 H 5.939381 4.879141 2.758574 2.181424 2.210492 37 H 9.279988 9.329213 7.023097 5.722489 5.843456 38 H 11.212723 10.993037 8.606724 7.387187 7.346531 39 H 13.428558 13.008528 10.626003 9.478793 9.293960 40 H 12.381003 11.369747 9.269357 8.414271 7.924115 41 H 9.909858 8.972038 6.838657 5.934304 5.485702 42 H 4.145090 2.665503 1.087020 2.177641 2.912319 43 H 3.901969 3.166118 1.093314 2.117247 3.553101 16 17 18 19 20 16 C 0.000000 17 C 1.346631 0.000000 18 C 2.416196 1.452924 0.000000 19 C 2.759142 2.369401 1.346164 0.000000 20 C 2.442384 2.733629 2.358316 1.332824 0.000000 21 C 2.635614 3.735135 4.064135 3.638583 2.650408 22 C 3.088316 4.139029 4.661210 4.591719 3.875073 23 C 4.716011 5.576833 6.322486 6.625121 6.135166 24 C 4.820017 5.567236 6.005755 6.185773 5.769708 25 C 6.075218 6.647195 6.897735 7.102076 6.835398 26 C 7.136934 7.689533 8.053932 8.375165 8.134482 27 C 8.345468 8.795112 9.026217 9.346960 9.197831 28 C 8.632168 8.989255 8.994799 9.218445 9.148765 29 C 7.788997 8.126777 7.985715 8.088075 8.024987 30 C 6.479280 6.917520 6.872447 6.948633 6.786165 31 C 9.998145 10.283353 10.205562 10.433349 10.432210 32 H 5.543562 6.153940 6.824012 6.425045 5.615817 33 H 5.554711 6.156644 6.029616 4.913120 3.903298 34 H 1.082996 2.110155 3.400587 3.841893 3.432880 35 H 3.304214 2.190197 1.088595 2.162457 3.331274 36 H 3.477745 4.391195 4.382905 3.706848 2.727318 37 H 5.538650 6.342939 7.178134 7.586799 7.140631 38 H 7.179842 7.801204 8.349500 8.740864 8.441949 39 H 9.202212 9.648875 9.952048 10.334788 10.190088 40 H 8.292388 8.546782 8.225885 8.240685 8.248861 41 H 5.942100 6.362217 6.168269 6.101474 5.931987 42 H 4.316125 5.255613 5.274874 4.260130 2.958691 43 H 4.670129 5.864190 6.283170 5.524243 4.197147 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889565 2.424061 0.000000 24 C 3.613890 2.216951 1.368230 0.000000 25 C 4.865898 3.587802 2.539920 1.475238 0.000000 26 C 6.101152 4.723539 3.020186 2.507345 1.401436 27 C 7.285855 5.975343 4.404321 3.778569 2.422153 28 C 7.450690 6.306144 5.207818 4.267554 2.792426 29 C 6.488075 5.517783 4.956007 3.765229 2.422363 30 C 5.126155 4.131380 3.775041 2.486000 1.400790 31 C 8.831465 7.726740 6.621626 5.705490 4.230373 32 H 6.296876 7.325054 9.051833 9.462793 10.891214 33 H 5.005059 6.457023 8.791663 8.601761 9.775939 34 H 2.958099 3.053585 4.256755 4.663155 6.006472 35 H 4.883039 5.287770 6.703986 6.300369 7.007039 36 H 1.085502 2.132777 4.487666 3.915028 4.949396 37 H 4.931498 3.482855 1.080120 2.213150 2.946135 38 H 6.298801 4.843974 2.718276 2.735405 2.162882 39 H 8.231366 6.870273 5.065241 4.654260 3.406316 40 H 6.948999 6.155073 5.899683 4.635166 3.406710 41 H 4.468458 3.732827 4.043515 2.677255 2.147345 42 H 2.751360 4.143571 6.476922 6.201948 7.348845 43 H 3.087836 4.117743 6.093418 6.142575 7.422098 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407561 1.400255 0.000000 29 C 2.790626 2.428177 1.399021 0.000000 30 C 2.416029 2.790846 2.407681 1.386853 0.000000 31 C 3.721585 2.455538 1.437947 2.455452 3.722540 32 H 11.914579 13.233847 13.614306 12.740352 11.365439 33 H 11.060305 12.182218 12.161639 11.015210 9.765967 34 H 6.922201 8.202196 8.661161 7.960837 6.634285 35 H 8.105900 8.962101 8.854967 7.870227 6.884453 36 H 6.273965 7.337963 7.316703 6.226613 4.934819 37 H 2.908688 4.244473 5.284226 5.315823 4.317794 38 H 1.084469 2.132746 3.385525 3.875030 3.404204 39 H 2.148874 1.084067 2.156944 3.408948 3.874891 40 H 3.874829 3.409119 2.155688 1.084226 2.150271 41 H 3.394495 3.874152 3.393407 2.147216 1.083365 42 H 8.616980 9.731684 9.749156 8.657109 7.387632 43 H 8.526444 9.742171 9.985010 9.069807 7.752509 31 32 33 34 35 31 C 0.000000 32 H 15.026644 0.000000 33 H 13.451867 4.168985 0.000000 34 H 10.057242 5.527630 6.131797 0.000000 35 H 9.979409 7.853169 7.020465 4.186054 0.000000 36 H 8.635845 6.862477 4.858692 3.969142 5.131897 37 H 6.626495 9.746379 9.768571 4.951534 7.501891 38 H 4.586214 11.769992 11.276673 6.804168 8.461141 39 H 2.674240 14.047474 13.163791 8.978310 9.867661 40 H 2.674217 13.214394 11.195002 8.584247 8.049081 41 H 4.599806 10.737226 8.879328 6.247480 6.224414 42 H 11.057756 5.194281 2.568191 4.800090 6.248873 43 H 11.347509 4.809858 3.514240 4.755729 7.300283 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627877 2.240249 0.000000 39 H 8.339403 4.694262 2.459221 0.000000 40 H 6.545316 6.338995 4.959205 4.302050 0.000000 41 H 4.125737 4.793336 4.296662 4.958211 2.482231 42 H 2.485678 7.482192 8.852263 10.703015 8.919267 43 H 3.242324 6.968785 8.564380 10.616431 9.503217 41 42 43 41 H 0.000000 42 H 6.563603 0.000000 43 H 7.115871 1.780083 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4410685296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000930 -0.000656 0.000448 Rot= 1.000000 0.000013 -0.000004 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2137 1791. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000342 0.000000584 -0.000003739 2 9 0.000000917 0.000001366 0.000000537 3 9 0.000001482 -0.000000316 0.000000727 4 8 -0.000002326 -0.000000900 0.000007562 5 1 0.000001322 0.000000169 -0.000005397 6 7 -0.000000503 0.000000752 0.000002320 7 7 0.000001400 0.000002465 -0.000000707 8 7 0.000001591 0.000002577 0.000002513 9 7 -0.000001393 -0.000001386 0.000000633 10 7 -0.000001469 -0.000005311 -0.000000625 11 6 0.000001378 0.000004903 -0.000003298 12 6 -0.000001155 0.000000654 -0.000000547 13 6 -0.000000378 -0.000001088 0.000000761 14 6 -0.000000347 0.000009885 -0.000002157 15 6 -0.000002967 -0.000004192 -0.000004828 16 6 -0.000000083 0.000000626 0.000000404 17 6 -0.000000363 0.000003518 -0.000000470 18 6 -0.000000129 -0.000002193 -0.000000248 19 6 -0.000000343 0.000002517 0.000000580 20 6 0.000002164 0.000003264 0.000003398 21 6 0.000000186 -0.000002442 0.000006816 22 6 0.000000580 -0.000001555 -0.000000120 23 6 0.000001934 -0.000001040 -0.000001861 24 6 0.000000091 0.000000720 -0.000001767 25 6 -0.000000195 -0.000001046 -0.000000300 26 6 -0.000000795 -0.000000173 0.000000832 27 6 0.000000753 -0.000000863 -0.000002359 28 6 -0.000001714 -0.000003875 0.000000825 29 6 -0.000001994 -0.000004611 0.000002088 30 6 -0.000000102 -0.000002597 0.000000418 31 6 0.000001784 -0.000000433 0.000000911 32 1 0.000000588 0.000002895 -0.000001381 33 1 -0.000000020 0.000001803 -0.000000276 34 1 0.000000274 0.000000891 -0.000000826 35 1 0.000000694 0.000001944 0.000001788 36 1 0.000000010 0.000001220 -0.000000838 37 1 0.000000122 -0.000001040 -0.000001543 38 1 -0.000000366 -0.000002216 -0.000000951 39 1 -0.000000445 -0.000002692 -0.000000338 40 1 -0.000000545 -0.000002153 0.000001409 41 1 -0.000000112 -0.000001672 0.000000194 42 1 0.000000442 0.000001376 0.000000096 43 1 0.000000374 -0.000000336 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009885 RMS 0.000002183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004771 RMS 0.000001087 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= -1.41D-09 DEPred=-3.09D-09 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.96D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00009 0.00181 0.00226 0.00254 0.00653 Eigenvalues --- 0.00882 0.01194 0.01462 0.01605 0.01682 Eigenvalues --- 0.01776 0.01853 0.01861 0.01963 0.02008 Eigenvalues --- 0.02089 0.02107 0.02146 0.02150 0.02181 Eigenvalues --- 0.02189 0.02196 0.02207 0.02255 0.02285 Eigenvalues --- 0.02516 0.02548 0.02599 0.02725 0.02845 Eigenvalues --- 0.03131 0.03522 0.03718 0.04789 0.05143 Eigenvalues --- 0.05526 0.05701 0.06292 0.06434 0.07066 Eigenvalues --- 0.07207 0.07719 0.08965 0.10262 0.11771 Eigenvalues --- 0.11994 0.13064 0.13973 0.15013 0.15059 Eigenvalues --- 0.15396 0.15832 0.15967 0.15992 0.16011 Eigenvalues --- 0.16122 0.17148 0.17997 0.18767 0.20734 Eigenvalues --- 0.21474 0.21877 0.22300 0.22539 0.23119 Eigenvalues --- 0.23479 0.23915 0.24046 0.24324 0.24617 Eigenvalues --- 0.24861 0.25407 0.26727 0.27390 0.27945 Eigenvalues --- 0.29305 0.29995 0.30296 0.30955 0.31749 Eigenvalues --- 0.32541 0.33087 0.34067 0.34405 0.34667 Eigenvalues --- 0.34986 0.35100 0.35298 0.35404 0.35434 Eigenvalues --- 0.35445 0.35581 0.35707 0.35929 0.35997 Eigenvalues --- 0.36086 0.37148 0.38862 0.40107 0.41865 Eigenvalues --- 0.42582 0.43318 0.45763 0.45902 0.45956 Eigenvalues --- 0.46491 0.47154 0.48009 0.48753 0.49009 Eigenvalues --- 0.49754 0.51626 0.51744 0.52325 0.53147 Eigenvalues --- 0.54186 0.55882 0.56816 0.59290 0.60453 Eigenvalues --- 0.63339 0.64182 1.29226 Eigenvalue 1 is 8.90D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50490 0.50257 0.47996 0.47764 0.06254 D92 D90 D4 D99 D84 1 0.06133 0.05901 -0.05079 -0.04760 0.03862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.13144768D-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=T Rises=F RFO-DIIS coefs: 0.78282 0.21718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012657 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 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53574 -0.00000 0.00000 -0.00001 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00001 0.00000 2.54982 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60626 0.00000 0.00000 0.00002 0.00002 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00001 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95004 -0.00000 -0.00001 -0.00002 -0.00003 2.95001 R22 2.77735 -0.00000 0.00000 -0.00001 -0.00000 2.77735 R23 2.79950 -0.00000 0.00000 -0.00002 -0.00001 2.79949 R24 2.78119 0.00000 0.00000 -0.00001 -0.00000 2.78119 R25 2.98074 0.00000 0.00000 0.00005 0.00005 2.98079 R26 2.54476 0.00000 -0.00000 0.00001 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74563 -0.00000 0.00000 -0.00001 -0.00001 2.74562 R29 2.54388 0.00000 -0.00000 0.00001 0.00001 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 -0.00000 0.00001 0.00001 2.51868 R32 2.79272 -0.00000 -0.00000 -0.00001 -0.00001 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64377 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55368 -0.00000 -0.00000 -0.00000 -0.00001 1.55367 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87031 A3 1.79478 0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 -0.00000 -0.00000 1.79500 A5 1.91221 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 0.00000 0.00000 -0.00001 -0.00001 2.09746 A7 2.27348 -0.00000 -0.00000 0.00002 0.00001 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00001 -0.00001 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21698 -0.00000 -0.00000 -0.00001 -0.00001 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00001 2.14201 A15 1.92405 0.00000 0.00000 -0.00001 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88823 A17 1.90418 0.00000 -0.00000 -0.00001 -0.00001 1.90417 A18 1.96320 -0.00000 -0.00000 0.00001 0.00001 1.96321 A19 1.87324 -0.00000 0.00000 -0.00001 -0.00001 1.87323 A20 1.91039 0.00000 0.00000 0.00001 0.00001 1.91039 A21 1.97952 0.00000 -0.00000 -0.00002 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2.15298 -0.00000 0.00001 -0.00004 -0.00004 2.15294 A41 2.06058 -0.00000 0.00000 -0.00002 -0.00002 2.06056 A42 2.12883 0.00000 0.00000 0.00000 0.00000 2.12883 A43 2.08530 -0.00000 -0.00000 0.00003 0.00002 2.08532 A44 2.18386 -0.00000 -0.00001 0.00001 -0.00000 2.18386 A45 2.03210 -0.00000 0.00000 -0.00000 0.00000 2.03210 A46 2.12827 0.00000 0.00001 0.00001 0.00002 2.12829 A47 1.93505 -0.00000 -0.00001 -0.00003 -0.00004 1.93501 A48 1.94957 0.00000 0.00000 0.00001 0.00002 1.94958 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09789 0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00001 1.93216 A53 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A54 2.25114 -0.00000 -0.00000 -0.00000 -0.00001 2.25114 A55 1.99649 -0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11659 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14173 -0.00000 -0.00000 -0.00002 -0.00002 3.14170 A77 3.14166 -0.00000 -0.00001 -0.00000 -0.00002 3.14164 D1 0.00859 -0.00000 -0.00002 -0.00000 -0.00002 0.00857 D2 3.13762 -0.00000 -0.00002 0.00001 -0.00001 3.13761 D3 -0.00896 0.00000 0.00001 0.00000 0.00002 -0.00895 D4 3.13220 0.00000 -0.00001 0.00001 -0.00000 3.13220 D5 -0.89831 -0.00000 0.00000 0.00004 0.00005 -0.89826 D6 1.64390 -0.00000 0.00002 0.00003 0.00004 1.64394 D7 2.86342 0.00000 0.00002 0.00004 0.00006 2.86348 D8 -0.00672 -0.00000 -0.00000 -0.00001 -0.00001 -0.00673 D9 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00548 0.00000 -0.00000 0.00001 0.00001 0.00549 D11 -3.13145 0.00000 0.00000 0.00001 0.00001 -3.13144 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13376 -0.00000 -0.00002 -0.00002 -0.00004 3.13372 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00280 -0.00000 0.00000 -0.00001 -0.00001 -0.00281 D17 3.13437 -0.00000 -0.00000 -0.00001 -0.00001 3.13436 D18 -3.13701 0.00000 0.00002 0.00002 0.00004 -3.13697 D19 0.00016 0.00000 0.00002 0.00002 0.00003 0.00019 D20 -0.82709 -0.00000 -0.00000 -0.00016 -0.00017 -0.82726 D21 -2.98043 -0.00000 -0.00000 -0.00018 -0.00018 -2.98061 D22 1.22580 0.00000 -0.00000 -0.00018 -0.00018 1.22562 D23 2.30645 -0.00000 -0.00002 -0.00019 -0.00022 2.30624 D24 0.15312 -0.00000 -0.00002 -0.00020 -0.00023 0.15289 D25 -1.92384 -0.00000 -0.00002 -0.00021 -0.00023 -1.92407 D26 -0.00564 0.00000 0.00002 -0.00000 0.00002 -0.00563 D27 -3.13542 0.00000 0.00002 -0.00001 0.00001 -3.13541 D28 -0.00156 0.00000 -0.00001 0.00001 -0.00000 -0.00156 D29 -3.13790 -0.00000 -0.00001 0.00000 -0.00001 -3.13791 D30 1.20803 0.00000 0.00001 0.00006 0.00007 1.20810 D31 -1.29151 0.00000 -0.00000 0.00009 0.00009 -1.29142 D32 -2.59556 0.00000 -0.00001 0.00004 0.00003 -2.59553 D33 -2.96612 0.00000 0.00001 0.00007 0.00008 -2.96604 D34 0.81753 0.00000 -0.00000 0.00010 0.00010 0.81763 D35 -0.48652 -0.00000 -0.00001 0.00004 0.00003 -0.48648 D36 -0.86388 0.00000 0.00001 0.00007 0.00009 -0.86380 D37 2.91976 0.00000 -0.00000 0.00011 0.00011 2.91987 D38 1.61572 -0.00000 -0.00001 0.00005 0.00004 1.61576 D39 -0.03979 -0.00000 -0.00001 -0.00003 -0.00004 -0.03983 D40 -2.55997 -0.00000 -0.00002 -0.00009 -0.00011 -2.56008 D41 2.45088 -0.00000 0.00000 -0.00006 -0.00006 2.45082 D42 -0.06929 -0.00000 -0.00001 -0.00013 -0.00013 -0.06943 D43 0.07407 -0.00000 0.00001 0.00000 0.00001 0.07408 D44 2.66960 0.00000 0.00001 0.00005 0.00005 2.66965 D45 -2.39761 0.00000 0.00002 0.00002 0.00005 -2.39756 D46 0.19792 0.00000 0.00002 0.00007 0.00009 0.19801 D47 -2.86956 0.00000 -0.00000 -0.00002 -0.00002 -2.86958 D48 0.28714 0.00000 -0.00001 -0.00001 -0.00002 0.28712 D49 -0.28058 -0.00000 0.00000 0.00003 0.00003 -0.28055 D50 2.87612 0.00000 -0.00001 0.00004 0.00003 2.87615 D51 2.30015 -0.00000 -0.00001 -0.00003 -0.00004 2.30011 D52 -0.82634 -0.00000 -0.00002 -0.00002 -0.00004 -0.82637 D53 0.06117 0.00000 0.00001 -0.00001 0.00000 0.06117 D54 3.06600 0.00000 0.00000 0.00002 0.00003 3.06603 D55 -2.48513 0.00000 0.00001 -0.00008 -0.00008 -2.48521 D56 0.51970 -0.00000 -0.00000 -0.00005 -0.00005 0.51965 D57 1.22834 -0.00000 0.00001 -0.00005 -0.00004 1.22830 D58 -2.05001 -0.00000 0.00000 -0.00002 -0.00002 -2.05003 D59 -0.20684 0.00000 0.00002 0.00002 0.00005 -0.20680 D60 -2.55872 0.00000 0.00001 0.00003 0.00004 -2.55868 D61 2.32186 0.00000 0.00001 -0.00001 0.00000 2.32187 D62 -0.03001 0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 0.00000 0.00001 0.00001 3.13389 D64 -0.21011 0.00000 -0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02293 0.00000 0.00001 -0.00000 0.00001 -0.02292 D66 2.91627 0.00000 0.00001 -0.00001 -0.00000 2.91627 D67 -2.83401 -0.00000 -0.00001 -0.00001 -0.00001 -2.83402 D68 0.50739 0.00000 0.00001 -0.00002 -0.00001 0.50738 D69 0.50585 -0.00000 -0.00000 0.00001 0.00000 0.50585 D70 -2.43593 0.00000 0.00001 -0.00001 0.00001 -2.43593 D71 -0.27009 -0.00000 0.00000 -0.00003 -0.00003 -0.27012 D72 2.65669 -0.00000 -0.00001 -0.00001 -0.00003 2.65666 D73 2.74730 -0.00000 -0.00001 0.00009 0.00008 2.74738 D74 -0.25199 0.00000 0.00000 0.00005 0.00005 -0.25194 D75 -0.11172 0.00000 -0.00002 -0.00005 -0.00008 -0.11180 D76 3.01661 0.00000 -0.00002 -0.00005 -0.00007 3.01654 D77 1.20793 -0.00000 -0.00003 -0.00007 -0.00010 1.20784 D78 -1.94692 -0.00000 -0.00003 -0.00006 -0.00009 -1.94701 D79 -2.72912 0.00000 -0.00002 -0.00009 -0.00011 -2.72923 D80 0.39922 0.00000 -0.00002 -0.00009 -0.00011 0.39911 D81 0.00799 -0.00000 -0.00000 -0.00001 -0.00001 0.00798 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00001 -3.13932 D83 -3.13313 -0.00000 0.00003 -0.00002 0.00001 -3.13312 D84 0.00276 0.00000 0.00002 -0.00001 0.00001 0.00277 D85 -3.06520 0.00000 0.00020 -0.00004 0.00016 -3.06504 D86 0.07773 0.00000 0.00020 -0.00004 0.00016 0.07789 D87 0.08234 -0.00000 0.00021 -0.00005 0.00016 0.08250 D88 -3.05791 -0.00000 0.00020 -0.00004 0.00016 -3.05776 D89 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D90 0.01115 0.00000 0.00002 0.00000 0.00002 0.01117 D91 0.00455 -0.00000 0.00001 0.00000 0.00001 0.00455 D92 -3.13178 0.00000 0.00002 -0.00000 0.00002 -3.13176 D93 3.13676 0.00000 -0.00000 -0.00000 -0.00001 3.13675 D94 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00352 -0.00000 -0.00001 -0.00000 -0.00001 -0.00353 D96 3.13914 0.00000 -0.00000 -0.00000 -0.00001 3.13913 D97 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D98 -3.14139 0.00000 0.00001 0.00000 0.00001 -3.14138 D99 3.13408 -0.00000 -0.00002 0.00000 -0.00002 3.13407 D100 -0.00499 -0.00000 -0.00001 0.00000 -0.00001 -0.00500 D101 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13811 -0.00000 -0.00001 -0.00000 -0.00001 3.13810 D104 -0.00200 -0.00000 -0.00000 -0.00000 -0.00001 -0.00201 D105 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00029 0.00000 0.00000 0.00000 0.00001 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000587 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.518052D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649412 5.299937 7.298007 2 9 0 -1.111996 7.918914 3.843894 3 9 0 3.887977 9.620508 3.884630 4 8 0 3.115881 5.624278 4.903883 5 1 0 3.257202 5.387573 3.965607 6 7 0 5.254046 7.458897 0.949402 7 7 0 4.347872 6.054545 2.457126 8 7 0 4.950354 7.089397 3.081312 9 7 0 2.054751 7.542578 8.479399 10 7 0 -0.391083 9.414584 15.446013 11 6 0 4.553245 6.322048 1.180075 12 6 0 5.482151 7.915880 2.169053 13 6 0 4.939616 7.173893 4.533770 14 6 0 3.540234 6.926831 5.063325 15 6 0 2.419399 8.004948 4.927814 16 6 0 1.063700 7.508174 4.596281 17 6 0 0.116898 8.358405 4.155722 18 6 0 0.344802 9.789788 4.256573 19 6 0 1.632266 10.179285 4.202687 20 6 0 2.658017 9.343993 4.365637 21 6 0 3.076222 7.577526 6.296749 22 6 0 2.297400 6.917378 7.365227 23 6 0 1.011330 5.521744 8.873293 24 6 0 1.324784 6.764744 9.351576 25 6 0 0.953796 7.318429 10.667680 26 6 0 0.291593 6.537845 11.624863 27 6 0 -0.057490 7.072064 12.854787 28 6 0 0.257872 8.405342 13.143963 29 6 0 0.922226 9.194900 12.199249 30 6 0 1.265649 8.649937 10.971063 31 6 0 -0.101643 8.964318 14.419105 32 1 0 4.184476 5.675236 0.397252 33 1 0 6.010428 8.819395 2.436986 34 1 0 0.834957 6.457377 4.724279 35 1 0 -0.487109 10.425542 4.554536 36 1 0 3.703349 8.371791 6.689391 37 1 0 0.448464 4.732484 9.349641 38 1 0 0.048299 5.502022 11.415212 39 1 0 -0.569495 6.464505 13.592299 40 1 0 1.164099 10.226313 12.429965 41 1 0 1.779619 9.252029 10.231467 42 1 0 5.326222 8.148749 4.819785 43 1 0 5.585211 6.391877 4.942419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943875 5.281743 0.000000 4 O 2.826227 4.925838 4.195814 0.000000 5 H 3.701021 5.050979 4.280441 0.977939 0.000000 6 N 7.613099 7.008293 3.892848 4.855460 4.168364 7 N 5.593322 5.933731 3.868510 2.773005 1.977354 8 N 5.646140 6.166174 2.860155 2.972142 2.558309 9 N 2.566988 5.626528 5.365669 4.194065 5.144342 10 N 9.353285 11.720320 12.329572 11.738897 12.701438 11 C 6.848799 6.460717 4.317064 4.052116 3.211255 12 C 6.916590 6.803519 2.896610 4.281351 3.817112 13 C 4.688087 6.136203 2.741031 2.421631 2.518783 14 C 3.349000 4.910649 2.960767 1.379181 1.911651 15 C 3.678013 3.695001 2.419709 2.480574 2.911770 16 C 3.538176 2.338471 3.597908 2.802700 3.115469 17 C 4.645081 1.341852 3.985905 4.126633 4.327066 18 C 5.577731 2.406810 3.566663 5.044736 5.286419 19 C 5.778351 3.573371 2.345554 4.841578 5.065287 20 C 5.096123 4.063995 1.349307 3.786241 4.021481 21 C 2.868051 4.865615 3.263593 2.399337 3.203571 22 C 1.743709 5.002683 4.685232 2.898315 3.849537 23 C 1.714022 5.962365 7.068360 4.493981 5.398826 24 C 2.543263 6.132256 6.679285 4.928555 5.885533 25 C 3.989096 7.154868 7.740721 6.384835 7.345180 26 C 4.700826 8.026263 9.074579 7.347297 8.293501 27 C 6.077150 9.111824 10.125462 8.682352 9.635466 28 C 6.764254 9.412993 10.019458 9.154313 10.116577 29 C 6.302516 8.693570 8.837970 8.413312 9.367002 30 C 4.986092 7.548783 7.618146 7.027705 7.980333 31 C 8.197800 10.674679 11.283742 10.585262 11.547752 32 H 7.361238 6.705672 5.273982 4.631870 3.698073 33 H 7.418528 7.315679 2.691143 4.967167 4.657718 34 H 2.937189 2.588782 4.475639 2.434939 2.754512 35 H 6.193801 2.679305 4.498692 6.012962 6.304588 36 H 3.745045 5.611550 3.075722 3.328961 4.064924 37 H 2.444071 6.549933 8.098727 5.260720 6.107862 38 H 4.422192 8.031968 9.402910 7.198778 8.112137 39 H 6.774797 9.871222 11.138593 9.475049 10.415210 40 H 7.130337 9.177435 8.989397 9.034937 9.971953 41 H 4.923533 7.137207 6.698007 6.582501 7.508547 42 H 5.270318 6.515814 2.260340 3.356431 3.554513 43 H 4.715044 6.956377 3.797839 2.586171 2.717060 6 7 8 9 10 6 N 0.000000 7 N 2.250908 0.000000 8 N 2.184902 1.350374 0.000000 9 N 8.181891 6.613654 6.142412 0.000000 10 N 15.679410 14.228800 13.668331 7.617101 0.000000 11 C 1.355271 1.320831 2.088354 7.811037 15.411916 12 C 1.322275 2.198669 1.340933 7.190751 14.595159 13 C 3.609402 2.432191 1.454953 4.901670 12.349660 14 C 4.488274 2.864513 2.437876 3.775628 11.377363 15 C 4.915399 3.691528 3.263975 3.600070 10.978087 16 C 5.555281 4.180288 4.192443 4.007739 11.111592 17 C 6.122082 5.108243 5.111461 4.807809 11.350958 18 C 6.361690 5.763213 5.466667 5.079973 11.219887 19 C 5.576886 5.237842 4.670610 5.041922 11.449501 20 C 4.686535 4.161550 3.462297 4.531232 11.492464 21 C 5.775041 4.321952 3.753621 2.410101 9.955201 22 C 7.085040 5.388726 5.041793 1.300436 8.874857 23 C 9.194631 7.251455 7.177777 2.308170 7.766699 24 C 9.301477 7.561540 7.250266 1.377886 6.863528 25 C 10.628114 8.973871 8.577757 2.459862 5.388416 26 C 11.808460 10.036652 9.746821 3.743282 4.831445 27 C 13.042248 11.338162 10.981785 4.881287 3.509008 28 C 13.212298 11.681731 11.180700 5.072603 2.595986 29 C 12.179385 10.793788 10.188019 4.224934 3.509204 30 C 10.851708 9.419304 8.846497 2.838541 4.832662 31 C 14.573352 13.090223 12.553229 6.476997 1.158039 32 H 2.151813 2.100870 3.128993 8.564099 16.167364 33 H 2.153131 3.226281 2.128804 7.334057 14.510974 34 H 5.897549 4.200337 4.476079 4.094689 11.189451 35 H 7.399921 6.847028 6.547232 5.493366 10.938717 36 H 6.015439 4.867968 4.027132 2.570914 9.722665 37 H 10.054400 8.028699 8.069325 3.351732 7.732570 38 H 11.851681 9.951830 9.798152 4.099844 5.634586 39 H 13.955117 12.179518 11.888653 5.847278 3.488704 40 H 12.497583 11.269321 10.562826 4.858258 3.489132 41 H 10.071926 8.789779 8.115125 2.463263 5.650651 42 H 3.932043 3.305301 2.070215 4.945982 12.132874 43 H 4.146370 2.796691 2.086456 5.128205 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093143 0.000000 13 C 3.481694 2.537081 0.000000 14 C 4.058520 3.622992 1.516489 0.000000 15 C 4.629363 4.123002 2.682800 1.561079 0.000000 16 C 5.025364 5.057704 3.890807 2.586370 1.481425 17 C 5.716852 5.738347 4.980422 3.819997 2.454093 18 C 6.261074 5.853343 5.294531 4.365564 2.817831 19 C 5.704961 4.907167 4.481134 3.867750 2.423455 20 C 4.782452 3.852301 3.153300 2.666035 1.471742 21 C 5.471579 4.789661 2.596777 1.469709 1.577367 22 C 6.610549 6.175749 3.881270 2.616004 2.671829 23 C 8.507130 8.406365 6.082145 4.783877 4.869883 24 C 8.797293 8.378392 6.037025 4.829450 4.722918 25 C 10.196248 9.648296 7.316592 6.184805 5.963671 26 C 11.282812 10.874430 8.502486 7.332037 7.178469 27 C 12.574590 12.065843 9.706738 8.583216 8.357162 28 C 12.881187 12.164758 9.877784 8.846277 8.505153 29 C 11.952397 11.092054 8.887264 7.932183 7.518729 30 C 10.587295 9.787396 7.557479 6.560808 6.186114 31 C 14.280109 13.503399 11.240097 10.244279 9.867151 32 H 1.080355 3.137471 4.463966 4.873784 5.391572 33 H 3.152769 1.080372 2.872423 4.072015 4.445563 34 H 5.138615 5.500257 4.171081 2.766561 2.224153 35 H 7.323307 6.900797 6.326373 5.359042 3.800842 36 H 5.939389 4.879083 2.758627 2.181423 2.210487 37 H 9.279965 9.329141 7.023072 5.722474 5.843472 38 H 11.212717 10.992949 8.606648 7.387162 7.346638 39 H 13.428554 13.008438 10.625935 9.478767 9.294071 40 H 12.381019 11.369697 9.269396 8.414273 7.924173 41 H 9.909869 8.971988 6.838713 5.934308 5.485733 42 H 4.145096 2.665506 1.087020 2.177647 2.912382 43 H 3.901931 3.166192 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416191 1.452917 0.000000 19 C 2.759170 2.369420 1.346171 0.000000 20 C 2.442391 2.733630 2.358302 1.332828 0.000000 21 C 2.635649 3.735153 4.064120 3.638579 2.650377 22 C 3.088384 4.139091 4.661234 4.591742 3.875054 23 C 4.716087 5.576929 6.322544 6.625165 6.135155 24 C 4.820133 5.567373 6.005856 6.185846 5.769716 25 C 6.075358 6.647372 6.897883 7.102180 6.835425 26 C 7.137132 7.689800 8.054170 8.375332 8.134543 27 C 8.345669 8.795386 9.026469 9.347135 9.197897 28 C 8.632332 8.989470 8.994996 9.218582 9.148813 29 C 7.789107 8.126907 7.985826 8.088150 8.025004 30 C 6.479371 6.917622 6.872524 6.948685 6.786167 31 C 9.998313 10.283576 10.205772 10.433494 10.432263 32 H 5.543532 6.153916 6.824001 6.425074 5.615864 33 H 5.554455 6.156318 6.029251 4.912769 3.903019 34 H 1.082996 2.110160 3.400583 3.841922 3.432888 35 H 3.304207 2.190190 1.088596 2.162450 3.331253 36 H 3.477742 4.391160 4.382824 3.706766 2.727220 37 H 5.538719 6.343031 7.178190 7.586842 7.140619 38 H 7.180077 7.801528 8.349788 8.741067 8.442031 39 H 9.202441 9.649196 9.952348 10.334997 10.190171 40 H 8.292465 8.546860 8.225943 8.240721 8.248859 41 H 5.942129 6.362224 6.168245 6.101451 5.931948 42 H 4.316177 5.255663 5.274918 4.260188 2.958746 43 H 4.670117 5.864177 6.283157 5.524259 4.197158 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889550 2.424053 0.000000 24 C 3.613879 2.216949 1.368231 0.000000 25 C 4.865888 3.587801 2.539923 1.475239 0.000000 26 C 6.101139 4.723538 3.020202 2.507349 1.401436 27 C 7.285843 5.975342 4.404334 3.778573 2.422154 28 C 7.450686 6.306149 5.207827 4.267560 2.792430 29 C 6.488075 5.517788 4.956006 3.765230 2.422363 30 C 5.126154 4.131383 3.775037 2.485999 1.400788 31 C 8.831461 7.726744 6.621635 5.705495 4.230377 32 H 6.296904 7.325069 9.051833 9.462810 10.891239 33 H 5.004954 6.456918 8.791559 8.601651 9.775825 34 H 2.958152 3.053677 4.256857 4.663290 6.006626 35 H 4.883014 5.287786 6.704044 6.300475 7.007203 36 H 1.085502 2.132783 4.487668 3.915022 4.949384 37 H 4.931483 3.482847 1.080119 2.213147 2.946133 38 H 6.298786 4.843972 2.718303 2.735411 2.162883 39 H 8.231350 6.870270 5.065256 4.654264 3.406317 40 H 6.949002 6.155079 5.899680 4.635166 3.406709 41 H 4.468462 3.732831 4.043504 2.677251 2.147341 42 H 2.751403 4.143587 6.476911 6.201944 7.348838 43 H 3.087879 4.117748 6.093380 6.142551 7.422070 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416024 2.790842 2.407683 1.386855 0.000000 31 C 3.721585 2.455538 1.437947 2.455451 3.722542 32 H 11.914608 13.233880 13.614343 12.740387 11.365469 33 H 11.060182 12.182092 12.161525 11.015107 9.765864 34 H 6.922411 8.202406 8.661332 7.960956 6.634389 35 H 8.106175 8.962396 8.855194 7.870346 6.884529 36 H 6.273940 7.337936 7.316689 6.226612 4.934821 37 H 2.908706 4.244487 5.284230 5.315813 4.317781 38 H 1.084470 2.132744 3.385524 3.875024 3.404200 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394491 3.874148 3.393409 2.147220 1.083366 42 H 8.616936 9.731642 9.749151 8.657142 7.387670 43 H 8.526356 9.742089 9.984984 9.069838 7.752548 31 32 33 34 35 31 C 0.000000 32 H 15.026685 0.000000 33 H 13.451751 4.168975 0.000000 34 H 10.057417 5.527584 6.131585 0.000000 35 H 9.979654 7.853160 7.020093 4.186048 0.000000 36 H 8.635829 6.862500 4.858591 3.969171 5.131806 37 H 6.626500 9.746376 9.768474 4.951627 7.501949 38 H 4.586213 11.770022 11.276545 6.804419 8.461476 39 H 2.674240 14.047507 13.163658 8.978547 9.868017 40 H 2.674213 13.214430 11.194907 8.584335 8.049134 41 H 4.599808 10.737252 8.879237 6.247526 6.224366 42 H 11.057750 5.194290 2.568196 4.800138 6.248917 43 H 11.347482 4.809800 3.514377 4.755711 7.300272 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627847 2.240291 0.000000 39 H 8.339369 4.694282 2.459217 0.000000 40 H 6.545321 6.338981 4.959200 4.302043 0.000000 41 H 4.125756 4.793316 4.296658 4.958207 2.482234 42 H 2.485738 7.482178 8.852191 10.702951 8.919327 43 H 3.242434 6.968742 8.564245 10.616313 9.503288 41 42 43 41 H 0.000000 42 H 6.563683 0.000000 43 H 7.115971 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278176 0.0637800 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4411441274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000216 0.000167 -0.000113 Rot= 1.000000 -0.000003 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 0.000000805 -0.000001562 2 9 0.000000160 0.000001600 -0.000000218 3 9 0.000000547 0.000001316 0.000000719 4 8 -0.000000079 0.000001163 0.000000763 5 1 0.000000163 0.000000979 -0.000002304 6 7 -0.000001151 0.000001163 0.000002660 7 7 0.000000007 0.000002736 -0.000001103 8 7 0.000000673 0.000001899 0.000001298 9 7 -0.000000213 -0.000000443 -0.000000049 10 7 -0.000000863 -0.000004372 0.000000207 11 6 0.000000588 0.000001340 -0.000003380 12 6 0.000001220 0.000003260 0.000000991 13 6 0.000000622 0.000001317 0.000000265 14 6 0.000000065 -0.000000079 -0.000000730 15 6 -0.000000297 0.000001645 0.000001479 16 6 0.000000429 0.000000185 -0.000000140 17 6 0.000000502 0.000001427 0.000000408 18 6 0.000000681 0.000001865 0.000000473 19 6 -0.000000367 -0.000000771 0.000002195 20 6 0.000000423 0.000002253 -0.000000230 21 6 0.000000071 0.000000392 -0.000000899 22 6 -0.000000507 -0.000000612 -0.000000527 23 6 -0.000000762 -0.000001151 -0.000000092 24 6 0.000000102 -0.000001159 -0.000001034 25 6 -0.000000580 -0.000002081 0.000000010 26 6 -0.000000724 -0.000001910 0.000000270 27 6 -0.000000149 -0.000002691 -0.000001325 28 6 -0.000000961 -0.000002958 0.000000778 29 6 -0.000000376 -0.000002845 0.000000225 30 6 -0.000000138 -0.000000804 0.000000843 31 6 0.000000311 -0.000002080 0.000000126 32 1 0.000000342 0.000002542 -0.000000752 33 1 0.000000474 0.000001805 0.000000727 34 1 0.000000081 0.000000974 -0.000000342 35 1 0.000000058 0.000001225 0.000000742 36 1 0.000000375 -0.000000160 0.000000628 37 1 -0.000000478 -0.000001188 -0.000001361 38 1 -0.000000324 -0.000002024 -0.000001282 39 1 -0.000000583 -0.000002867 -0.000000605 40 1 -0.000000324 -0.000002195 0.000001113 41 1 -0.000000143 -0.000001353 0.000000642 42 1 0.000000123 0.000000901 0.000000412 43 1 0.000000191 0.000000950 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004372 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002333 RMS 0.000000419 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= -1.35D-09 DEPred=-1.52D-09 R= 8.88D-01 Trust test= 8.88D-01 RLast= 7.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00127 0.00288 0.00321 0.00765 Eigenvalues --- 0.00855 0.01168 0.01491 0.01663 0.01716 Eigenvalues --- 0.01811 0.01868 0.01901 0.01967 0.02030 Eigenvalues --- 0.02092 0.02115 0.02140 0.02151 0.02186 Eigenvalues --- 0.02192 0.02206 0.02220 0.02262 0.02296 Eigenvalues --- 0.02519 0.02542 0.02601 0.02772 0.02911 Eigenvalues --- 0.03024 0.03715 0.03811 0.04818 0.05164 Eigenvalues --- 0.05552 0.05809 0.06461 0.06651 0.07006 Eigenvalues --- 0.07271 0.07853 0.09015 0.10576 0.11837 Eigenvalues --- 0.12284 0.13223 0.13857 0.14865 0.15138 Eigenvalues --- 0.15492 0.15902 0.15982 0.15995 0.16017 Eigenvalues --- 0.16195 0.17406 0.18054 0.18718 0.21006 Eigenvalues --- 0.21429 0.21885 0.22245 0.22517 0.23082 Eigenvalues --- 0.23316 0.24014 0.24101 0.24433 0.24663 Eigenvalues --- 0.25118 0.25708 0.26554 0.27882 0.28177 Eigenvalues --- 0.29484 0.29675 0.30270 0.31412 0.32014 Eigenvalues --- 0.32765 0.33051 0.34106 0.34331 0.34751 Eigenvalues --- 0.35007 0.35124 0.35304 0.35405 0.35425 Eigenvalues --- 0.35456 0.35564 0.35694 0.35950 0.36018 Eigenvalues --- 0.36271 0.37030 0.38396 0.40088 0.42424 Eigenvalues --- 0.42751 0.43617 0.44226 0.45890 0.46159 Eigenvalues --- 0.46499 0.47382 0.48533 0.48975 0.49083 Eigenvalues --- 0.50793 0.51191 0.52373 0.52909 0.53925 Eigenvalues --- 0.55521 0.56347 0.57332 0.60032 0.60391 Eigenvalues --- 0.63449 0.66650 1.29334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.24264403D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.73135 0.10617 0.16248 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 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0.00000 0.00001 0.00456 D92 -3.13176 0.00000 0.00001 0.00000 0.00002 -3.13174 D93 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00001 -0.00354 D96 3.13913 -0.00000 -0.00000 -0.00000 -0.00001 3.13912 D97 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00001 -0.00000 -0.00001 3.13405 D100 -0.00500 -0.00000 -0.00001 -0.00000 -0.00001 -0.00501 D101 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 -0.00000 -0.00001 3.13809 D104 -0.00201 0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.480036D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649418 5.299935 7.298007 2 9 0 -1.111985 7.918983 3.843924 3 9 0 3.888011 9.620488 3.884608 4 8 0 3.115856 5.624277 4.903872 5 1 0 3.257149 5.387586 3.965585 6 7 0 5.254050 7.458875 0.949405 7 7 0 4.347815 6.054555 2.457114 8 7 0 4.950354 7.089368 3.081310 9 7 0 2.054751 7.542577 8.479398 10 7 0 -0.391132 9.414567 15.445999 11 6 0 4.553196 6.322057 1.180063 12 6 0 5.482187 7.915836 2.169057 13 6 0 4.939618 7.173863 4.533769 14 6 0 3.540232 6.926820 5.063323 15 6 0 2.419417 8.004963 4.927834 16 6 0 1.063706 7.508211 4.596309 17 6 0 0.116917 8.358455 4.155746 18 6 0 0.344844 9.789836 4.256583 19 6 0 1.632315 10.179302 4.202699 20 6 0 2.658056 9.344000 4.365643 21 6 0 3.076241 7.577515 6.296754 22 6 0 2.297405 6.917373 7.365228 23 6 0 1.011327 5.521742 8.873291 24 6 0 1.324783 6.764741 9.351573 25 6 0 0.953791 7.318426 10.667677 26 6 0 0.291709 6.537799 11.624908 27 6 0 -0.057383 7.072018 12.854828 28 6 0 0.257851 8.405339 13.143952 29 6 0 0.922088 9.194937 12.199191 30 6 0 1.265520 8.649975 10.971008 31 6 0 -0.101674 8.964315 14.419091 32 1 0 4.184391 5.675271 0.397236 33 1 0 6.010513 8.819319 2.436995 34 1 0 0.834944 6.457420 4.724320 35 1 0 -0.487057 10.425608 4.554539 36 1 0 3.703394 8.371757 6.689404 37 1 0 0.448445 4.732489 9.349634 38 1 0 0.048528 5.501941 11.415298 39 1 0 -0.569293 6.464427 13.592380 40 1 0 1.163863 10.226383 12.429868 41 1 0 1.779401 9.252098 10.231375 42 1 0 5.326235 8.148715 4.819782 43 1 0 5.585203 6.391840 4.942421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139596 0.000000 3 F 5.943886 5.281736 0.000000 4 O 2.826221 4.925830 4.195811 0.000000 5 H 3.701016 5.050951 4.280421 0.977941 0.000000 6 N 7.613091 7.008305 3.892821 4.855454 4.168357 7 N 5.593304 5.933696 3.868467 2.772993 1.977343 8 N 5.646130 6.166181 2.860144 2.972138 2.558310 9 N 2.566987 5.626501 5.365692 4.194068 5.144342 10 N 9.353278 11.720262 12.329608 11.738897 12.701434 11 C 6.848789 6.460697 4.317022 4.052110 3.211247 12 C 6.916588 6.803550 2.896610 4.281352 3.817113 13 C 4.688074 6.136203 2.741033 2.421632 2.518793 14 C 3.348992 4.910646 2.960772 1.379180 1.911650 15 C 3.678016 3.695004 2.419713 2.480578 2.911766 16 C 3.538179 2.338471 3.597907 2.802699 3.115454 17 C 4.645095 1.341853 3.985900 4.126628 4.327041 18 C 5.577758 2.406809 3.566662 5.044737 5.286399 19 C 5.778361 3.573366 2.345554 4.841570 5.065260 20 C 5.096134 4.063997 1.349307 3.786240 4.021464 21 C 2.868049 4.865616 3.263611 2.399340 3.203571 22 C 1.743707 5.002673 4.685250 2.898316 3.849536 23 C 1.714024 5.962362 7.068380 4.493979 5.398823 24 C 2.543261 6.132235 6.679306 4.928554 5.885530 25 C 3.989095 7.154837 7.740747 6.384835 7.345178 26 C 4.700825 8.026315 9.074613 7.347289 8.293495 27 C 6.077147 9.111857 10.125497 8.682345 9.635460 28 C 6.764249 9.412944 10.019487 9.154312 10.116573 29 C 6.302512 8.693446 8.837991 8.413318 9.367001 30 C 4.986089 7.548656 7.618163 7.027712 7.980333 31 C 8.197794 10.674624 11.283771 10.585261 11.547747 32 H 7.361223 6.705632 5.273931 4.631861 3.698061 33 H 7.418536 7.315739 2.691184 4.967175 4.657725 34 H 2.937177 2.588783 4.475639 2.434939 2.754506 35 H 6.193841 2.679305 4.498694 6.012969 6.304571 36 H 3.745038 5.611562 3.075759 3.328960 4.064923 37 H 2.444075 6.549926 8.098744 5.260719 6.107860 38 H 4.422187 8.032097 9.402944 7.198759 8.112124 39 H 6.774796 9.871304 11.138632 9.475039 10.415202 40 H 7.130333 9.177255 8.989414 9.034948 9.971955 41 H 4.923529 7.137005 6.698015 6.582514 7.508550 42 H 5.270306 6.515807 2.260344 3.356432 3.554518 43 H 4.715023 6.956377 3.797841 2.586177 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613642 6.142415 0.000000 10 N 15.679415 14.228789 13.668341 7.617101 0.000000 11 C 1.355269 1.320832 2.088359 7.811030 15.411909 12 C 1.322275 2.198668 1.340933 7.190761 14.595179 13 C 3.609400 2.432196 1.454954 4.901672 12.349673 14 C 4.488271 2.864501 2.437876 3.775629 11.377367 15 C 4.915410 3.691513 3.263986 3.600054 10.978067 16 C 5.555297 4.180269 4.192455 4.007709 11.111549 17 C 6.122091 5.108210 5.111468 4.807788 11.350916 18 C 6.361691 5.763176 5.466673 5.079972 11.219871 19 C 5.576882 5.237800 4.670609 5.041917 11.449496 20 C 4.686530 4.161516 3.462297 4.531234 11.492468 21 C 5.775039 4.321938 3.753620 2.410103 9.955205 22 C 7.085038 5.388712 5.041792 1.300436 8.874856 23 C 9.194627 7.251440 7.177773 2.308172 7.766689 24 C 9.301473 7.561525 7.250265 1.377886 6.863525 25 C 10.628112 8.973857 8.577758 2.459862 5.388413 26 C 11.808454 10.036632 9.746808 3.743278 4.831439 27 C 13.042243 11.338143 10.981775 4.881284 3.509001 28 C 13.212297 11.681717 11.180703 5.072601 2.595985 29 C 12.179388 10.793780 10.188037 4.224936 3.509209 30 C 10.851710 9.419296 8.846514 2.838545 4.832664 31 C 14.573351 13.090208 12.553233 6.476995 1.158039 32 H 2.151814 2.100871 3.128998 8.564084 16.167344 33 H 2.153130 3.226282 2.128805 7.334082 14.511016 34 H 5.897576 4.200332 4.476096 4.094644 11.189387 35 H 7.399919 6.846991 6.547238 5.493375 10.938707 36 H 6.015437 4.867955 4.027129 2.570922 9.722682 37 H 10.054396 8.028685 8.069321 3.351734 7.732555 38 H 11.851665 9.951800 9.798121 4.099834 5.634580 39 H 13.955110 12.179496 11.888635 5.847273 3.488692 40 H 12.497591 11.269318 10.562855 4.858263 3.489140 41 H 10.071932 8.789777 8.115156 2.463271 5.650656 42 H 3.932037 3.305301 2.070214 4.945987 12.132895 43 H 4.146373 2.796720 2.086459 5.128205 12.457070 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537079 0.000000 14 C 4.058515 3.622999 1.516489 0.000000 15 C 4.629360 4.123027 2.682802 1.561082 0.000000 16 C 5.025360 5.057735 3.890808 2.586367 1.481426 17 C 5.716833 5.738377 4.980422 3.819994 2.454095 18 C 6.261046 5.853370 5.294534 4.365569 2.817837 19 C 5.704929 4.907188 4.481130 3.867747 2.423449 20 C 4.782428 3.852319 3.153297 2.666037 1.471743 21 C 5.471572 4.789668 2.596772 1.469709 1.577363 22 C 6.610541 6.175755 3.881267 2.616003 2.671821 23 C 8.507121 8.406369 6.082140 4.783875 4.869881 24 C 8.797284 8.378399 6.037023 4.829448 4.722906 25 C 10.196239 9.648306 7.316593 6.184805 5.963656 26 C 11.282801 10.874427 8.502464 7.332028 7.178476 27 C 12.574579 12.065843 9.706720 8.583209 8.357163 28 C 12.881177 12.164770 9.877790 8.846277 8.505132 29 C 11.952388 11.092078 8.887293 7.932191 7.518688 30 C 10.587286 9.787419 7.557509 6.560817 6.186070 31 C 14.280098 13.503412 11.240104 10.244279 9.867128 32 H 1.080356 3.137476 4.463972 4.873775 5.391560 33 H 3.152772 1.080371 2.872422 4.072033 4.445608 34 H 5.138626 5.500292 4.171085 2.766558 2.224155 35 H 7.323275 6.900823 6.326379 5.359051 3.800850 36 H 5.939383 4.879089 2.758616 2.181423 2.210489 37 H 9.279957 9.329145 7.023069 5.722473 5.843469 38 H 11.212701 10.992930 8.606598 7.387142 7.346661 39 H 13.428544 13.008433 10.625904 9.478756 9.294084 40 H 12.381012 11.369732 9.269444 8.414288 7.924118 41 H 9.909860 8.972023 6.838768 5.934324 5.485664 42 H 4.145097 2.665502 1.087020 2.177647 2.912375 43 H 3.901954 3.166185 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735155 4.064135 3.638584 2.650385 22 C 3.088367 4.139084 4.661245 4.591744 3.875060 23 C 4.716077 5.576930 6.322564 6.625174 6.135166 24 C 4.820108 5.567358 6.005864 6.185847 5.769722 25 C 6.075327 6.647350 6.897884 7.102179 6.835430 26 C 7.137148 7.689845 8.054240 8.375378 8.134574 27 C 8.345672 8.795416 9.026524 9.347173 9.197923 28 C 8.632291 8.989434 8.994984 9.218575 9.148813 29 C 7.789025 8.126808 7.985745 8.088095 8.024978 30 C 6.479285 6.917519 6.872439 6.948625 6.786138 31 C 9.998269 10.283535 10.205754 10.433483 10.432262 32 H 5.543515 6.153878 6.823953 6.425025 5.615828 33 H 5.554507 6.156377 6.029313 4.912829 3.903068 34 H 1.082996 2.110159 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391175 4.382855 3.706790 2.727243 37 H 5.538707 6.343029 7.178207 7.586848 7.140629 38 H 7.180133 7.801631 8.349912 8.741148 8.442079 39 H 9.202471 9.649264 9.952442 10.335061 10.190211 40 H 8.292354 8.546716 8.225810 8.240630 8.248815 41 H 5.941997 6.362053 6.168084 6.101334 5.931888 42 H 4.316171 5.255656 5.274915 4.260179 2.958737 43 H 4.670118 5.864177 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539922 1.475239 0.000000 26 C 6.101135 4.723534 3.020201 2.507349 1.401436 27 C 7.285840 5.975338 4.404331 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488081 5.517789 4.956000 3.765228 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831461 7.726741 6.621629 5.705492 4.230374 32 H 6.296892 7.325056 9.051819 9.462793 10.891221 33 H 5.004975 6.456938 8.791575 8.601672 9.775850 34 H 2.958138 3.053645 4.256826 4.663246 6.006575 35 H 4.883036 5.287807 6.704079 6.300495 7.007216 36 H 1.085502 2.132785 4.487669 3.915026 4.949391 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298773 4.843962 2.718303 2.735407 2.162881 39 H 8.231345 6.870266 5.065256 4.654263 3.406316 40 H 6.949013 6.155083 5.899674 4.635165 3.406708 41 H 4.468474 3.732836 4.043499 2.677251 2.147342 42 H 2.751397 4.143586 6.476909 6.201945 7.348844 43 H 3.087868 4.117741 6.093369 6.142544 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455538 1.437946 2.455449 3.722540 32 H 11.914594 13.233864 13.614322 12.740362 11.365444 33 H 11.060190 12.182105 12.161556 11.015155 9.765911 34 H 6.922404 8.202387 8.661272 7.960860 6.634290 35 H 8.106272 8.962477 8.855191 7.870257 6.884437 36 H 6.273930 7.337930 7.316699 6.226640 4.934852 37 H 2.908708 4.244484 5.284222 5.315802 4.317773 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616915 9.731628 9.749163 8.657180 7.387708 43 H 8.526313 9.742053 9.984987 9.069879 7.752592 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451784 4.168979 0.000000 34 H 10.057353 5.527586 6.131635 0.000000 35 H 9.979644 7.853107 7.020155 4.186051 0.000000 36 H 8.635839 6.862490 4.858611 3.969162 5.131845 37 H 6.626490 9.746361 9.768489 4.951596 7.501980 38 H 4.586214 11.770008 11.276533 6.804453 8.461640 39 H 2.674239 14.047495 13.163662 8.978554 9.868145 40 H 2.674211 13.214403 11.194971 8.584215 8.048978 41 H 4.599807 10.737223 8.879300 6.247390 6.224181 42 H 11.057763 5.194290 2.568195 4.800134 6.248916 43 H 11.347487 4.809829 3.514357 4.755715 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627817 2.240303 0.000000 39 H 8.339355 4.694283 2.459222 0.000000 40 H 6.545364 6.338969 4.959201 4.302043 0.000000 41 H 4.125810 4.793305 4.296658 4.958208 2.482235 42 H 2.485728 7.482178 8.852142 10.702922 8.919386 43 H 3.242410 6.968734 8.564159 10.616256 9.503359 41 42 43 41 H 0.000000 42 H 6.563750 0.000000 43 H 7.116054 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422641440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000059 0.000049 -0.000034 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 -0.000000187 -0.000001102 2 9 0.000000242 0.000001388 -0.000000126 3 9 0.000000308 0.000001253 0.000001043 4 8 -0.000000062 0.000000756 -0.000000763 5 1 0.000000236 0.000001237 -0.000000829 6 7 0.000000654 0.000002729 0.000000083 7 7 0.000000256 0.000001593 -0.000000270 8 7 -0.000000023 0.000001760 -0.000000254 9 7 0.000000048 -0.000000877 -0.000000124 10 7 -0.000000579 -0.000003720 0.000000494 11 6 0.000000292 0.000002469 0.000000100 12 6 0.000000459 0.000001828 0.000000503 13 6 0.000000113 0.000000875 0.000000033 14 6 0.000000194 0.000000863 -0.000000422 15 6 0.000000243 0.000000657 0.000000156 16 6 0.000000186 0.000001100 -0.000000072 17 6 0.000000207 0.000001357 0.000000175 18 6 0.000000375 0.000000979 0.000000938 19 6 0.000000444 0.000001151 0.000001137 20 6 0.000000016 0.000001295 0.000000504 21 6 -0.000000206 0.000000165 0.000000200 22 6 0.000000209 0.000000037 -0.000000181 23 6 -0.000000112 -0.000000750 -0.000001054 24 6 -0.000000397 -0.000000998 -0.000000348 25 6 -0.000000278 -0.000001569 -0.000000272 26 6 -0.000000320 -0.000001959 -0.000000780 27 6 -0.000000475 -0.000002452 -0.000000395 28 6 -0.000000444 -0.000002776 0.000000146 29 6 -0.000000356 -0.000002241 0.000000642 30 6 -0.000000295 -0.000001861 0.000000381 31 6 -0.000000608 -0.000003017 0.000000675 32 1 0.000000459 0.000002817 -0.000000689 33 1 0.000000317 0.000001931 0.000000809 34 1 0.000000160 0.000000949 -0.000000597 35 1 0.000000247 0.000001149 0.000001008 36 1 -0.000000003 0.000000100 0.000000458 37 1 -0.000000256 -0.000001114 -0.000001416 38 1 -0.000000405 -0.000001881 -0.000001017 39 1 -0.000000541 -0.000002852 -0.000000678 40 1 -0.000000365 -0.000002370 0.000001058 41 1 -0.000000199 -0.000001403 0.000000667 42 1 0.000000177 0.000000829 0.000000466 43 1 0.000000192 0.000000757 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000097 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 125 DE= -1.47D-10 DEPred=-1.48D-10 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00010 0.00188 0.00227 0.00287 0.00779 Eigenvalues --- 0.00939 0.01140 0.01488 0.01647 0.01718 Eigenvalues --- 0.01815 0.01826 0.01901 0.01966 0.02021 Eigenvalues --- 0.02088 0.02109 0.02149 0.02153 0.02191 Eigenvalues --- 0.02195 0.02203 0.02209 0.02252 0.02296 Eigenvalues --- 0.02514 0.02578 0.02600 0.02793 0.02845 Eigenvalues --- 0.03176 0.03506 0.03899 0.04716 0.05183 Eigenvalues --- 0.05522 0.05760 0.06388 0.06470 0.07112 Eigenvalues --- 0.07339 0.07607 0.08996 0.10408 0.11447 Eigenvalues --- 0.11863 0.13077 0.13936 0.15046 0.15126 Eigenvalues --- 0.15351 0.15902 0.15959 0.15991 0.16009 Eigenvalues --- 0.16142 0.17252 0.18151 0.18894 0.20940 Eigenvalues --- 0.21492 0.21865 0.22525 0.22600 0.23088 Eigenvalues --- 0.23576 0.23970 0.24110 0.24364 0.24651 Eigenvalues --- 0.25248 0.25598 0.26927 0.27630 0.28170 Eigenvalues --- 0.29304 0.30162 0.30844 0.31617 0.32470 Eigenvalues --- 0.32907 0.33114 0.34195 0.34482 0.34715 Eigenvalues --- 0.35030 0.35145 0.35287 0.35399 0.35434 Eigenvalues --- 0.35444 0.35595 0.35724 0.35930 0.36027 Eigenvalues --- 0.36187 0.37180 0.38819 0.40605 0.41916 Eigenvalues --- 0.42642 0.43340 0.45785 0.45960 0.46075 Eigenvalues --- 0.46548 0.48175 0.48652 0.48943 0.49076 Eigenvalues --- 0.50307 0.51230 0.52036 0.52642 0.53490 Eigenvalues --- 0.54241 0.55783 0.56827 0.59829 0.60646 Eigenvalues --- 0.63528 0.65617 1.29284 Eigenvalue 1 is 9.54D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50155 0.50136 0.47504 0.47485 0.06514 D75 D77 D90 D92 D76 1 -0.06301 -0.06080 0.06007 0.05987 -0.05729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.40692221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.08127. Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 -0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 -0.00000 0.00000 -0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 -0.00000 0.00000 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-3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.483558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649406 5.299943 7.297999 2 9 0 -1.111988 7.918986 3.843925 3 9 0 3.888007 9.620488 3.884595 4 8 0 3.115856 5.624278 4.903875 5 1 0 3.257157 5.387583 3.965590 6 7 0 5.254055 7.458865 0.949407 7 7 0 4.347823 6.054548 2.457121 8 7 0 4.950355 7.089368 3.081314 9 7 0 2.054752 7.542578 8.479398 10 7 0 -0.391124 9.414559 15.446004 11 6 0 4.553205 6.322046 1.180070 12 6 0 5.482188 7.915833 2.169058 13 6 0 4.939617 7.173867 4.533771 14 6 0 3.540231 6.926823 5.063323 15 6 0 2.419416 8.004964 4.927828 16 6 0 1.063705 7.508211 4.596304 17 6 0 0.116914 8.358456 4.155746 18 6 0 0.344842 9.789837 4.256588 19 6 0 1.632312 10.179303 4.202699 20 6 0 2.658054 9.344001 4.365636 21 6 0 3.076237 7.577520 6.296752 22 6 0 2.297402 6.917378 7.365225 23 6 0 1.011317 5.521748 8.873284 24 6 0 1.324780 6.764744 9.351570 25 6 0 0.953791 7.318427 10.667675 26 6 0 0.291711 6.537798 11.624907 27 6 0 -0.057379 7.072015 12.854829 28 6 0 0.257855 8.405335 13.143955 29 6 0 0.922090 9.194936 12.199193 30 6 0 1.265520 8.649976 10.971008 31 6 0 -0.101668 8.964309 14.419095 32 1 0 4.184405 5.675254 0.397245 33 1 0 6.010508 8.819321 2.436992 34 1 0 0.834944 6.457419 4.724311 35 1 0 -0.487058 10.425609 4.554549 36 1 0 3.703387 8.371764 6.689401 37 1 0 0.448432 4.732496 9.349624 38 1 0 0.048530 5.501940 11.415296 39 1 0 -0.569287 6.464423 13.592381 40 1 0 1.163865 10.226381 12.429871 41 1 0 1.779400 9.252100 10.231375 42 1 0 5.326231 8.148721 4.819782 43 1 0 5.585204 6.391848 4.942427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943885 5.281734 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701012 5.050963 4.280422 0.977941 0.000000 6 N 7.613085 7.008313 3.892818 4.855452 4.168354 7 N 5.593298 5.933708 3.868467 2.772990 1.977340 8 N 5.646126 6.166185 2.860142 2.972137 2.558307 9 N 2.566987 5.626503 5.365700 4.194065 5.144340 10 N 9.353279 11.720266 12.329621 11.738894 12.701433 11 C 6.848781 6.460709 4.317021 4.052107 3.211244 12 C 6.916584 6.803554 2.896607 4.281351 3.817111 13 C 4.688074 6.136205 2.741034 2.421633 2.518792 14 C 3.348990 4.910647 2.960774 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480577 2.911767 16 C 3.538171 2.338472 3.597906 2.802700 3.115460 17 C 4.645082 1.341853 3.985898 4.126630 4.327051 18 C 5.577744 2.406809 3.566662 5.044738 5.286407 19 C 5.778351 3.573365 2.345554 4.841570 5.065266 20 C 5.096129 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865613 3.263616 2.399340 3.203571 22 C 1.743707 5.002671 4.685255 2.898313 3.849535 23 C 1.714024 5.962351 7.068382 4.493975 5.398820 24 C 2.543261 6.132232 6.679313 4.928551 5.885527 25 C 3.989095 7.154836 7.740755 6.384831 7.345175 26 C 4.700825 8.026315 9.074621 7.347285 8.293491 27 C 6.077147 9.111857 10.125506 8.682341 9.635456 28 C 6.764250 9.412946 10.019498 9.154309 10.116571 29 C 6.302512 8.693447 8.838003 8.413315 9.367000 30 C 4.986089 7.548656 7.618174 7.027709 7.980332 31 C 8.197795 10.674627 11.283783 10.585258 11.547745 32 H 7.361215 6.705648 5.273930 4.631858 3.698058 33 H 7.418532 7.315737 2.691177 4.967173 4.657722 34 H 2.937171 2.588783 4.475636 2.434939 2.754509 35 H 6.193823 2.679306 4.498694 6.012968 6.304578 36 H 3.745039 5.611558 3.075766 3.328960 4.064923 37 H 2.444074 6.549912 8.098746 5.260714 6.107855 38 H 4.422188 8.032097 9.402951 7.198755 8.112120 39 H 6.774796 9.871305 11.138641 9.475034 10.415198 40 H 7.130333 9.177257 8.989427 9.034945 9.971955 41 H 4.923529 7.137005 6.698026 6.582512 7.508550 42 H 5.270307 6.515807 2.260345 3.356432 3.554517 43 H 4.715027 6.956381 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613639 6.142412 0.000000 10 N 15.679417 14.228787 13.668339 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411909 12 C 1.322275 2.198668 1.340933 7.190759 14.595180 13 C 3.609399 2.432195 1.454953 4.901669 12.349669 14 C 4.488270 2.864499 2.437874 3.775628 11.377366 15 C 4.915408 3.691513 3.263982 3.600059 10.978075 16 C 5.555298 4.180271 4.192454 4.007714 11.111557 17 C 6.122099 5.108219 5.111471 4.807789 11.350920 18 C 6.361703 5.763187 5.466677 5.079969 11.219872 19 C 5.576891 5.237809 4.670611 5.041917 11.449500 20 C 4.686532 4.161520 3.462296 4.531239 11.492477 21 C 5.775038 4.321937 3.753618 2.410103 9.955206 22 C 7.085035 5.388709 5.041789 1.300436 8.874857 23 C 9.194622 7.251434 7.177769 2.308172 7.766690 24 C 9.301471 7.561521 7.250261 1.377886 6.863525 25 C 10.628111 8.973853 8.577755 2.459862 5.388413 26 C 11.808451 10.036626 9.746803 3.743277 4.831439 27 C 13.042241 11.338138 10.981771 4.881283 3.509001 28 C 13.212298 11.681714 11.180701 5.072601 2.595985 29 C 12.179390 10.793778 10.188035 4.224936 3.509209 30 C 10.851712 9.419294 8.846512 2.838545 4.832665 31 C 14.573353 13.090205 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167345 33 H 2.153131 3.226282 2.128805 7.334080 14.511016 34 H 5.897571 4.200330 4.476093 4.094652 11.189398 35 H 7.399932 6.847002 6.547242 5.493369 10.938704 36 H 6.015438 4.867954 4.027128 2.570921 9.722682 37 H 10.054389 8.028678 8.069316 3.351734 7.732556 38 H 11.851662 9.951794 9.798116 4.099833 5.634580 39 H 13.955107 12.179490 11.888631 5.847273 3.488691 40 H 12.497594 11.269317 10.562854 4.858263 3.489141 41 H 10.071934 8.789776 8.115155 2.463272 5.650657 42 H 3.932037 3.305300 2.070214 4.945985 12.132893 43 H 4.146371 2.796717 2.086459 5.128200 12.457063 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622997 1.516489 0.000000 15 C 4.629359 4.123024 2.682800 1.561080 0.000000 16 C 5.025362 5.057734 3.890809 2.586368 1.481426 17 C 5.716843 5.738380 4.980423 3.819995 2.454095 18 C 6.261060 5.853375 5.294534 4.365568 2.817836 19 C 5.704940 4.907192 4.481130 3.867746 2.423448 20 C 4.782431 3.852318 3.153297 2.666037 1.471743 21 C 5.471571 4.789667 2.596771 1.469709 1.577363 22 C 6.610538 6.175753 3.881265 2.616002 2.671822 23 C 8.507114 8.406365 6.082138 4.783873 4.869879 24 C 8.797280 8.378396 6.037020 4.829447 4.722909 25 C 10.196236 9.648304 7.316590 6.184804 5.963660 26 C 11.282797 10.874424 8.502459 7.332026 7.178479 27 C 12.574575 12.065841 9.706716 8.583207 8.357167 28 C 12.881175 12.164770 9.877786 8.846276 8.505138 29 C 11.952388 11.092078 8.887290 7.932190 7.518694 30 C 10.587285 9.787419 7.557506 6.560816 6.186076 31 C 14.280097 13.503412 11.240100 10.244279 9.867134 32 H 1.080355 3.137476 4.463971 4.873773 5.391560 33 H 3.152772 1.080372 2.872422 4.072030 4.445603 34 H 5.138623 5.500288 4.171085 2.766559 2.224155 35 H 7.323291 6.900828 6.326378 5.359049 3.800849 36 H 5.939383 4.879089 2.758616 2.181423 2.210490 37 H 9.279949 9.329140 7.023067 5.722470 5.843466 38 H 11.212695 10.992927 8.606594 7.387140 7.346664 39 H 13.428539 13.008430 10.625900 9.478754 9.294089 40 H 12.381013 11.369733 9.269441 8.414288 7.924124 41 H 9.909861 8.972024 6.838766 5.934325 5.485671 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901952 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638579 2.650385 22 C 3.088368 4.139080 4.661238 4.591740 3.875061 23 C 4.716072 5.576920 6.322552 6.625166 6.135165 24 C 4.820110 5.567355 6.005856 6.185844 5.769725 25 C 6.075331 6.647349 6.897879 7.102178 6.835434 26 C 7.137152 7.689845 8.054235 8.375377 8.134578 27 C 8.345677 8.795416 9.026521 9.347173 9.197928 28 C 8.632297 8.989436 8.994982 9.218576 9.148821 29 C 7.789032 8.126810 7.985743 8.088097 8.024986 30 C 6.479291 6.917519 6.872436 6.948625 6.786145 31 C 9.998276 10.283538 10.205754 10.433486 10.432270 32 H 5.543518 6.153892 6.823970 6.425038 5.615833 33 H 5.554502 6.156375 6.029312 4.912827 3.903063 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706783 2.727242 37 H 5.538701 6.343016 7.178192 7.586839 7.140626 38 H 7.180136 7.801630 8.349908 8.741147 8.442082 39 H 9.202476 9.649265 9.952439 10.335062 10.190217 40 H 8.292361 8.546718 8.225808 8.240632 8.248823 41 H 5.942003 6.362054 6.168079 6.101335 5.931895 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539922 1.475239 0.000000 26 C 6.101135 4.723533 3.020202 2.507348 1.401436 27 C 7.285840 5.975337 4.404332 3.778571 2.422153 28 C 7.450687 6.306147 5.207822 4.267558 2.792428 29 C 6.488081 5.517789 4.956000 3.765229 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831462 7.726742 6.621629 5.705492 4.230374 32 H 6.296891 7.325053 9.051811 9.462789 10.891218 33 H 5.004973 6.456936 8.791572 8.601670 9.775849 34 H 2.958140 3.053649 4.256826 4.663252 6.006583 35 H 4.883027 5.287797 6.704062 6.300484 7.007207 36 H 1.085502 2.132784 4.487669 3.915026 4.949391 37 H 4.931486 3.482850 1.080120 2.213147 2.946130 38 H 6.298773 4.843962 2.718304 2.735407 2.162881 39 H 8.231345 6.870265 5.065256 4.654262 3.406316 40 H 6.949013 6.155083 5.899674 4.635165 3.406708 41 H 4.468475 3.732837 4.043499 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201943 7.348842 43 H 3.087868 4.117739 6.093369 6.142541 7.422062 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914589 13.233861 13.614321 12.740362 11.365444 33 H 11.060188 12.182103 12.161556 11.015155 9.765910 34 H 6.922412 8.202395 8.661282 7.960870 6.634299 35 H 8.106264 8.962470 8.855185 7.870250 6.884428 36 H 6.273929 7.337929 7.316699 6.226639 4.934851 37 H 2.908710 4.244485 5.284223 5.315803 4.317773 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616913 9.731625 9.749160 8.657177 7.387706 43 H 8.526307 9.742047 9.984980 9.069872 7.752587 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451784 4.168978 0.000000 34 H 10.057364 5.527583 6.131629 0.000000 35 H 9.979639 7.853127 7.020154 4.186052 0.000000 36 H 8.635839 6.862490 4.858610 3.969164 5.131832 37 H 6.626491 9.746352 9.768485 4.951593 7.501961 38 H 4.586214 11.770002 11.276530 6.804460 8.461632 39 H 2.674239 14.047490 13.163660 8.978562 9.868139 40 H 2.674211 13.214405 11.194972 8.584225 8.048972 41 H 4.599807 10.737225 8.879301 6.247399 6.224172 42 H 11.057760 5.194289 2.568195 4.800133 6.248911 43 H 11.347480 4.809826 3.514358 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627817 2.240306 0.000000 39 H 8.339354 4.694285 2.459221 0.000000 40 H 6.545363 6.338970 4.959201 4.302043 0.000000 41 H 4.125809 4.793306 4.296658 4.958208 2.482235 42 H 2.485728 7.482178 8.852140 10.702919 8.919384 43 H 3.242410 6.968735 8.564154 10.616249 9.503352 41 42 43 41 H 0.000000 42 H 6.563749 0.000000 43 H 7.116050 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425807090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000012 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1218 347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2226 2133. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000208 -0.000001007 2 9 0.000000261 0.000001415 -0.000000097 3 9 0.000000345 0.000001280 0.000001001 4 8 0.000000108 0.000000844 -0.000000707 5 1 0.000000161 0.000001231 -0.000000937 6 7 0.000000398 0.000002497 0.000000239 7 7 0.000000267 0.000001882 -0.000000544 8 7 0.000000376 0.000001603 0.000000019 9 7 -0.000000203 -0.000000608 -0.000000015 10 7 -0.000000619 -0.000003602 0.000000587 11 6 0.000000420 0.000002445 -0.000000444 12 6 0.000000396 0.000001961 0.000000355 13 6 0.000000167 0.000000950 0.000000031 14 6 0.000000101 0.000000759 -0.000000153 15 6 0.000000132 0.000000847 0.000000185 16 6 0.000000160 0.000001032 -0.000000115 17 6 0.000000242 0.000001264 0.000000177 18 6 0.000000262 0.000001185 0.000000786 19 6 0.000000198 0.000001211 0.000001064 20 6 0.000000229 0.000001068 0.000000881 21 6 0.000000083 0.000000268 0.000000064 22 6 -0.000000085 -0.000000227 -0.000000251 23 6 -0.000000181 -0.000000835 -0.000000980 24 6 -0.000000174 -0.000001043 -0.000000473 25 6 -0.000000295 -0.000001593 -0.000000205 26 6 -0.000000411 -0.000001996 -0.000000576 27 6 -0.000000465 -0.000002444 -0.000000386 28 6 -0.000000469 -0.000002629 0.000000247 29 6 -0.000000413 -0.000002307 0.000000641 30 6 -0.000000251 -0.000001736 0.000000397 31 6 -0.000000503 -0.000003293 0.000000354 32 1 0.000000439 0.000002779 -0.000000672 33 1 0.000000385 0.000001832 0.000000828 34 1 0.000000138 0.000000986 -0.000000586 35 1 0.000000264 0.000001082 0.000001011 36 1 0.000000044 0.000000070 0.000000461 37 1 -0.000000245 -0.000001018 -0.000001370 38 1 -0.000000384 -0.000001911 -0.000001080 39 1 -0.000000529 -0.000002829 -0.000000704 40 1 -0.000000358 -0.000002373 0.000001062 41 1 -0.000000203 -0.000001433 0.000000678 42 1 0.000000176 0.000000836 0.000000492 43 1 0.000000126 0.000000758 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003602 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 126 DE= -1.09D-11 DEPred=-6.48D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00010 0.00178 0.00207 0.00273 0.00785 Eigenvalues --- 0.00911 0.01155 0.01495 0.01654 0.01718 Eigenvalues --- 0.01810 0.01831 0.01901 0.01971 0.02031 Eigenvalues --- 0.02088 0.02109 0.02149 0.02156 0.02191 Eigenvalues --- 0.02195 0.02201 0.02207 0.02246 0.02301 Eigenvalues --- 0.02516 0.02579 0.02591 0.02768 0.02838 Eigenvalues --- 0.03160 0.03510 0.03918 0.04740 0.05227 Eigenvalues --- 0.05533 0.05736 0.06440 0.06598 0.07143 Eigenvalues --- 0.07403 0.07685 0.08972 0.10488 0.11585 Eigenvalues --- 0.11891 0.13060 0.13905 0.15058 0.15184 Eigenvalues --- 0.15388 0.15910 0.15958 0.15993 0.16015 Eigenvalues --- 0.16161 0.17262 0.18114 0.18856 0.20943 Eigenvalues --- 0.21390 0.21879 0.22540 0.22615 0.23116 Eigenvalues --- 0.23549 0.23962 0.24121 0.24339 0.24665 Eigenvalues --- 0.25277 0.25648 0.26931 0.27661 0.28116 Eigenvalues --- 0.29291 0.30215 0.31102 0.31671 0.32501 Eigenvalues --- 0.32855 0.33151 0.34215 0.34508 0.34767 Eigenvalues --- 0.35034 0.35187 0.35304 0.35401 0.35439 Eigenvalues --- 0.35446 0.35576 0.35720 0.35942 0.36045 Eigenvalues --- 0.36241 0.36990 0.38764 0.40558 0.42152 Eigenvalues --- 0.42704 0.43206 0.45710 0.45978 0.46128 Eigenvalues --- 0.46449 0.48188 0.48748 0.49100 0.49396 Eigenvalues --- 0.50775 0.51317 0.52325 0.52718 0.53592 Eigenvalues --- 0.54603 0.55850 0.56849 0.60119 0.60747 Eigenvalues --- 0.63523 0.66264 1.29340 Eigenvalue 1 is 9.62D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50399 0.50325 0.47612 0.47538 0.06588 D90 D92 D4 D75 D77 1 0.06077 0.06003 -0.05417 -0.05191 -0.04892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.26427104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 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2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 -0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13405 0.00000 0.00000 0.00001 0.00001 3.13407 D100 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00500 D101 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D103 3.13809 -0.00000 0.00000 0.00001 0.00001 3.13810 D104 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.218785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649499 5.299903 7.298037 2 9 0 -1.111990 7.918924 3.843959 3 9 0 3.887989 9.620490 3.884608 4 8 0 3.115887 5.624272 4.903880 5 1 0 3.257172 5.387585 3.965591 6 7 0 5.254016 7.458909 0.949391 7 7 0 4.347802 6.054580 2.457105 8 7 0 4.950343 7.089394 3.081299 9 7 0 2.054757 7.542574 8.479397 10 7 0 -0.391160 9.414594 15.445977 11 6 0 4.553168 6.322088 1.180053 12 6 0 5.482165 7.915865 2.169043 13 6 0 4.939625 7.173882 4.533758 14 6 0 3.540247 6.926821 5.063326 15 6 0 2.419418 8.004950 4.927842 16 6 0 1.063712 7.508180 4.596330 17 6 0 0.116910 8.358411 4.155769 18 6 0 0.344821 9.789795 4.256596 19 6 0 1.632287 10.179279 4.202703 20 6 0 2.658038 9.343988 4.365645 21 6 0 3.076258 7.577512 6.296759 22 6 0 2.297436 6.917363 7.365238 23 6 0 1.011393 5.521713 8.873314 24 6 0 1.324805 6.764730 9.351579 25 6 0 0.953794 7.318426 10.667673 26 6 0 0.291589 6.537845 11.624857 27 6 0 -0.057511 7.072072 12.854771 28 6 0 0.257836 8.405357 13.143938 29 6 0 0.922190 9.194911 12.199223 30 6 0 1.265631 8.649941 10.971045 31 6 0 -0.101696 8.964340 14.419071 32 1 0 4.184356 5.675304 0.397227 33 1 0 6.010488 8.819352 2.436978 34 1 0 0.834962 6.457387 4.724352 35 1 0 -0.487086 10.425559 4.554548 36 1 0 3.703403 8.371764 6.689402 37 1 0 0.448546 4.732441 9.349666 38 1 0 0.048308 5.502017 11.415213 39 1 0 -0.569516 6.464515 13.592286 40 1 0 1.164050 10.226330 12.429931 41 1 0 1.779603 9.252031 10.231449 42 1 0 5.326233 8.148738 4.819769 43 1 0 5.585225 6.391866 4.942400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139625 0.000000 3 F 5.943888 5.281739 0.000000 4 O 2.826216 4.925830 4.195810 0.000000 5 H 3.701013 5.050945 4.280418 0.977941 0.000000 6 N 7.613091 7.008292 3.892809 4.855458 4.168360 7 N 5.593299 5.933672 3.868451 2.772992 1.977343 8 N 5.646125 6.166170 2.860132 2.972140 2.558311 9 N 2.566986 5.626474 5.365684 4.194068 5.144340 10 N 9.353283 11.720215 12.329589 11.738898 12.701433 11 C 6.848787 6.460673 4.317006 4.052112 3.211249 12 C 6.916586 6.803545 2.896602 4.281355 3.817117 13 C 4.688066 6.136200 2.741027 2.421632 2.518793 14 C 3.348989 4.910645 2.960770 1.379180 1.911649 15 C 3.678026 3.695003 2.419712 2.480578 2.911762 16 C 3.538199 2.338471 3.597909 2.802698 3.115449 17 C 4.645121 1.341853 3.985902 4.126627 4.327034 18 C 5.577784 2.406808 3.566662 5.044736 5.286390 19 C 5.778382 3.573368 2.345554 4.841571 5.065255 20 C 5.096145 4.063997 1.349307 3.786239 4.021459 21 C 2.868048 4.865615 3.263608 2.399340 3.203570 22 C 1.743707 5.002670 4.685247 2.898315 3.849534 23 C 1.714024 5.962364 7.068378 4.493976 5.398821 24 C 2.543262 6.132211 6.679300 4.928555 5.885529 25 C 3.989096 7.154798 7.740735 6.384835 7.345176 26 C 4.700829 8.026194 9.074594 7.347299 8.293500 27 C 6.077151 9.111741 10.125475 8.682353 9.635463 28 C 6.764254 9.412898 10.019469 9.154313 10.116572 29 C 6.302514 8.693472 8.837981 8.413311 9.366994 30 C 4.986090 7.548697 7.618157 7.027704 7.980326 31 C 8.197799 10.674577 11.283751 10.585262 11.547746 32 H 7.361223 6.705600 5.273912 4.631862 3.698063 33 H 7.418534 7.315740 2.691181 4.967178 4.657728 34 H 2.937192 2.588783 4.475642 2.434940 2.754505 35 H 6.193874 2.679302 4.498693 6.012970 6.304564 36 H 3.745035 5.611561 3.075753 3.328960 4.064923 37 H 2.444071 6.549944 8.098744 5.260711 6.107852 38 H 4.422194 8.031912 9.402924 7.198781 8.112137 39 H 6.774800 9.871143 11.138606 9.475051 10.415209 40 H 7.130335 9.177331 8.989407 9.034935 9.971944 41 H 4.923529 7.137122 6.698018 6.582498 7.508537 42 H 5.270298 6.515806 2.260338 3.356431 3.554518 43 H 4.715013 6.956375 3.797835 2.586178 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181885 6.613636 6.142415 0.000000 10 N 15.679404 14.228783 13.668339 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811022 15.411897 12 C 1.322275 2.198668 1.340933 7.190761 14.595174 13 C 3.609399 2.432196 1.454954 4.901680 12.349680 14 C 4.488271 2.864495 2.437874 3.775630 11.377365 15 C 4.915402 3.691497 3.263977 3.600044 10.978052 16 C 5.555290 4.180250 4.192447 4.007688 11.111521 17 C 6.122077 5.108184 5.111455 4.807765 11.350879 18 C 6.361669 5.763146 5.466656 5.079954 11.219835 19 C 5.576860 5.237774 4.670593 5.041906 11.449467 20 C 4.686514 4.161494 3.462283 4.531225 11.492447 21 C 5.775036 4.321931 3.753617 2.410103 9.955202 22 C 7.085035 5.388707 5.041790 1.300436 8.874856 23 C 9.194625 7.251435 7.177771 2.308171 7.766696 24 C 9.301470 7.561521 7.250266 1.377887 6.863527 25 C 10.628107 8.973853 8.577759 2.459861 5.388414 26 C 11.808455 10.036637 9.746824 3.743282 4.831438 27 C 13.042240 11.338145 10.981788 4.881285 3.509000 28 C 13.212288 11.681711 11.180702 5.072599 2.595985 29 C 12.179373 10.793765 10.188020 4.224929 3.509211 30 C 10.851697 9.419281 8.846497 2.838537 4.832666 31 C 14.573340 13.090201 12.553231 6.476993 1.158039 32 H 2.151814 2.100872 3.128997 8.564074 16.167328 33 H 2.153130 3.226282 2.128806 7.334085 14.511012 34 H 5.897577 4.200322 4.476094 4.094618 11.189357 35 H 7.399894 6.846961 6.547221 5.493361 10.938669 36 H 6.015433 4.867949 4.027126 2.570928 9.722682 37 H 10.054391 8.028676 8.069314 3.351735 7.732572 38 H 11.851677 9.951817 9.798155 4.099844 5.634576 39 H 13.955111 12.179504 11.888657 5.847277 3.488688 40 H 12.497569 11.269296 10.562827 4.858253 3.489144 41 H 10.071913 8.789753 8.115124 2.463257 5.650658 42 H 3.932036 3.305300 2.070213 4.945995 12.132900 43 H 4.146371 2.796724 2.086460 5.128224 12.457094 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058512 3.623000 1.516489 0.000000 15 C 4.629345 4.123023 2.682800 1.561082 0.000000 16 C 5.025343 5.057733 3.890806 2.586367 1.481425 17 C 5.716807 5.738370 4.980418 3.819994 2.454094 18 C 6.261013 5.853357 5.294529 4.365568 2.817835 19 C 5.704899 4.907176 4.481126 3.867748 2.423450 20 C 4.782405 3.852309 3.153294 2.666036 1.471743 21 C 5.471566 4.789667 2.596773 1.469709 1.577364 22 C 6.610536 6.175754 3.881268 2.616002 2.671820 23 C 8.507117 8.406368 6.082139 4.783873 4.869882 24 C 8.797278 8.378400 6.037030 4.829449 4.722899 25 C 10.196231 9.648305 7.316602 6.184805 5.963643 26 C 11.282798 10.874440 8.502498 7.332038 7.178445 27 C 12.574573 12.065852 9.706750 8.583215 8.357132 28 C 12.881166 12.164766 9.877798 8.846276 8.505116 29 C 11.952373 11.092062 8.887277 7.932180 7.518689 30 C 10.587272 9.787404 7.557490 6.560806 6.186077 31 C 14.280086 13.503407 11.240110 10.244277 9.867111 32 H 1.080355 3.137475 4.463972 4.873771 5.391542 33 H 3.152771 1.080372 2.872422 4.072035 4.445608 34 H 5.138620 5.500296 4.171085 2.766558 2.224154 35 H 7.323241 6.900808 6.326376 5.359053 3.800851 36 H 5.939377 4.879086 2.758617 2.181423 2.210489 37 H 9.279950 9.329140 7.023062 5.722467 5.843474 38 H 11.212706 10.992958 8.606657 7.387163 7.346620 39 H 13.428540 13.008448 10.625948 9.478768 9.294044 40 H 12.380993 11.369705 9.269410 8.414271 7.924129 41 H 9.909843 8.971995 6.838723 5.934304 5.485693 42 H 4.145095 2.665501 1.087020 2.177647 2.912374 43 H 3.901956 3.166181 1.093314 2.117246 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452917 0.000000 19 C 2.759165 2.369415 1.346169 0.000000 20 C 2.442393 2.733632 2.358306 1.332827 0.000000 21 C 2.635642 3.735155 4.064137 3.638587 2.650386 22 C 3.088363 4.139082 4.661246 4.591747 3.875061 23 C 4.716077 5.576933 6.322572 6.625182 6.135169 24 C 4.820091 5.567340 6.005850 6.185840 5.769716 25 C 6.075302 6.647318 6.897857 7.102160 6.835416 26 C 7.137080 7.689749 8.054147 8.375314 8.134536 27 C 8.345608 8.795324 9.026434 9.347109 9.197884 28 C 8.632263 8.989397 8.994948 9.218547 9.148794 29 C 7.789035 8.126829 7.985772 8.088112 8.024981 30 C 6.479304 6.917553 6.872480 6.948653 6.786148 31 C 9.998241 10.283497 10.205717 10.433454 10.432240 32 H 5.543494 6.153846 6.823913 6.424989 5.615802 33 H 5.554509 6.156376 6.029307 4.912823 3.903065 34 H 1.082996 2.110160 3.400584 3.841917 3.432891 35 H 3.304213 2.190191 1.088596 2.162450 3.331259 36 H 3.477743 4.391174 4.382856 3.706792 2.727243 37 H 5.538714 6.343044 7.178227 7.586865 7.140636 38 H 7.180034 7.801488 8.349775 8.741057 8.442028 39 H 9.202385 9.649138 9.952316 10.334974 10.190160 40 H 8.292389 8.546776 8.225880 8.240677 8.248832 41 H 5.942060 6.362153 6.168197 6.101416 5.931927 42 H 4.316170 5.255654 5.274912 4.260177 2.958735 43 H 4.670118 5.864176 6.283158 5.524253 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865888 3.587800 2.539925 1.475239 0.000000 26 C 6.101141 4.723538 3.020203 2.507350 1.401436 27 C 7.285842 5.975340 4.404335 3.778572 2.422153 28 C 7.450684 6.306146 5.207828 4.267559 2.792430 29 C 6.488071 5.517784 4.956007 3.765229 2.422362 30 C 5.126151 4.131380 3.775039 2.485999 1.400789 31 C 8.831457 7.726740 6.621636 5.705494 4.230376 32 H 6.296884 7.325049 9.051814 9.462785 10.891209 33 H 5.004976 6.456939 8.791575 8.601675 9.775852 34 H 2.958134 3.053635 4.256819 4.663222 6.006545 35 H 4.883041 5.287814 6.704094 6.300486 7.007190 36 H 1.085502 2.132786 4.487669 3.915031 4.949395 37 H 4.931485 3.482849 1.080120 2.213150 2.946139 38 H 6.298788 4.843974 2.718303 2.735411 2.162882 39 H 8.231351 6.870270 5.065258 4.654264 3.406317 40 H 6.948998 6.155075 5.899681 4.635166 3.406709 41 H 4.468457 3.732826 4.043506 2.677251 2.147342 42 H 2.751397 4.143585 6.476907 6.201951 7.348852 43 H 3.087873 4.117748 6.093373 6.142562 7.422090 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790619 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914583 13.233850 13.614308 12.740348 11.365432 33 H 11.060208 12.182119 12.161554 11.015137 9.765894 34 H 6.922333 8.202321 8.661241 7.960863 6.634301 35 H 8.106166 8.962372 8.855154 7.870299 6.884495 36 H 6.273950 7.337946 7.316700 6.226623 4.934834 37 H 2.908713 4.244494 5.284239 5.315821 4.317789 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874148 3.393409 2.147220 1.083366 42 H 8.616950 9.731657 9.749168 8.657159 7.387685 43 H 8.526378 9.742113 9.985011 9.069864 7.752572 31 32 33 34 35 31 C 0.000000 32 H 15.026646 0.000000 33 H 13.451780 4.168978 0.000000 34 H 10.057322 5.527577 6.131641 0.000000 35 H 9.979604 7.853064 7.020148 4.186052 0.000000 36 H 8.635839 6.862483 4.858610 3.969158 5.131849 37 H 6.626508 9.746355 9.768485 4.951595 7.502010 38 H 4.586213 11.770001 11.276569 6.804350 8.461479 39 H 2.674239 14.047481 13.163685 8.978467 9.867997 40 H 2.674212 13.214388 11.194939 8.584240 8.049074 41 H 4.599808 10.737212 8.879267 6.247439 6.224327 42 H 11.057767 5.194289 2.568195 4.800134 6.248915 43 H 11.347511 4.809832 3.514353 4.755716 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627854 2.240295 0.000000 39 H 8.339378 4.694289 2.459218 0.000000 40 H 6.545334 6.338990 4.959200 4.302042 0.000000 41 H 4.125769 4.793323 4.296659 4.958208 2.482234 42 H 2.485728 7.482170 8.852203 10.702967 8.919345 43 H 3.242417 6.968727 8.564263 10.616338 9.503317 41 42 43 41 H 0.000000 42 H 6.563697 0.000000 43 H 7.115992 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278200 0.0637802 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4435060814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000134 -0.000091 0.000061 Rot= 1.000000 0.000002 -0.000000 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000000173 -0.000001289 2 9 0.000000303 0.000001431 -0.000000086 3 9 0.000000155 0.000001417 0.000001015 4 8 0.000000188 0.000000735 -0.000001275 5 1 0.000000112 0.000001258 -0.000000452 6 7 0.000000531 0.000002699 0.000000135 7 7 0.000000240 0.000001790 -0.000000608 8 7 0.000000381 0.000001631 0.000000084 9 7 -0.000000030 -0.000000542 0.000000106 10 7 -0.000000658 -0.000003408 0.000000691 11 6 0.000000268 0.000002042 -0.000000167 12 6 0.000000352 0.000002193 0.000000405 13 6 0.000000261 0.000001047 0.000000000 14 6 -0.000000012 0.000000849 -0.000000165 15 6 0.000000454 0.000000753 0.000000412 16 6 0.000000017 0.000001248 -0.000000113 17 6 0.000000154 0.000000892 0.000000053 18 6 0.000000361 0.000001666 0.000000887 19 6 0.000000174 0.000001007 0.000000988 20 6 0.000000164 0.000001059 0.000000845 21 6 0.000000085 0.000000365 -0.000000263 22 6 0.000000096 -0.000000346 -0.000000248 23 6 -0.000000088 -0.000000836 -0.000000970 24 6 -0.000000224 -0.000001052 -0.000000439 25 6 -0.000000324 -0.000001605 -0.000000115 26 6 -0.000000385 -0.000002128 -0.000000717 27 6 -0.000000476 -0.000002465 -0.000000034 28 6 -0.000000487 -0.000002570 0.000000055 29 6 -0.000000280 -0.000002102 0.000000540 30 6 -0.000000297 -0.000001751 0.000000346 31 6 -0.000000505 -0.000003630 0.000000350 32 1 0.000000458 0.000002738 -0.000000657 33 1 0.000000441 0.000001789 0.000000891 34 1 0.000000167 0.000000958 -0.000000616 35 1 0.000000251 0.000000992 0.000001082 36 1 -0.000000053 0.000000033 0.000000504 37 1 -0.000000320 -0.000000841 -0.000001237 38 1 -0.000000373 -0.000001958 -0.000001180 39 1 -0.000000534 -0.000002818 -0.000000741 40 1 -0.000000375 -0.000002391 0.000001037 41 1 -0.000000281 -0.000001431 0.000000717 42 1 0.000000220 0.000000709 0.000000527 43 1 0.000000056 0.000000746 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000112 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 127 DE= 2.50D-11 DEPred=-1.22D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 3.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00164 0.00203 0.00282 0.00765 Eigenvalues --- 0.00913 0.01096 0.01484 0.01656 0.01736 Eigenvalues --- 0.01793 0.01846 0.01898 0.01966 0.02023 Eigenvalues --- 0.02087 0.02114 0.02149 0.02155 0.02180 Eigenvalues --- 0.02188 0.02197 0.02206 0.02241 0.02290 Eigenvalues --- 0.02502 0.02534 0.02586 0.02720 0.02848 Eigenvalues --- 0.03085 0.03600 0.03875 0.04752 0.05072 Eigenvalues --- 0.05590 0.05693 0.06210 0.06559 0.06966 Eigenvalues --- 0.07323 0.07805 0.08968 0.10582 0.11852 Eigenvalues --- 0.12037 0.13091 0.13807 0.14949 0.15165 Eigenvalues --- 0.15392 0.15857 0.15974 0.15990 0.15999 Eigenvalues --- 0.16155 0.17270 0.17998 0.18909 0.20861 Eigenvalues --- 0.21479 0.21869 0.22547 0.22577 0.23094 Eigenvalues --- 0.23423 0.23975 0.24119 0.24323 0.24649 Eigenvalues --- 0.25310 0.25666 0.27090 0.27884 0.28064 Eigenvalues --- 0.29451 0.29975 0.30544 0.31785 0.32279 Eigenvalues --- 0.32949 0.33176 0.34249 0.34614 0.34762 Eigenvalues --- 0.35048 0.35192 0.35284 0.35405 0.35438 Eigenvalues --- 0.35456 0.35528 0.35702 0.35945 0.36033 Eigenvalues --- 0.36285 0.37040 0.38831 0.40294 0.42198 Eigenvalues --- 0.42548 0.43404 0.43950 0.45555 0.45913 Eigenvalues --- 0.46387 0.47481 0.47855 0.48736 0.49451 Eigenvalues --- 0.50231 0.51492 0.51647 0.52593 0.53181 Eigenvalues --- 0.53983 0.55953 0.56867 0.59617 0.60447 Eigenvalues --- 0.63422 0.65776 1.29141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.15949906D-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: -0.09341 1.09341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008593 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 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 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0.00002 0.00000 0.00002 0.01118 D91 0.00455 -0.00000 0.00001 0.00000 0.00001 0.00456 D92 -3.13176 -0.00000 0.00002 0.00000 0.00002 -3.13174 D93 3.13676 -0.00000 -0.00001 -0.00000 -0.00001 3.13675 D94 -0.00377 0.00000 -0.00001 -0.00000 -0.00001 -0.00378 D95 -0.00353 -0.00000 -0.00001 -0.00000 -0.00001 -0.00354 D96 3.13913 0.00000 -0.00001 -0.00000 -0.00001 3.13912 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13407 0.00000 -0.00001 -0.00000 -0.00001 3.13405 D100 -0.00500 -0.00000 -0.00001 0.00000 -0.00001 -0.00501 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13810 0.00000 -0.00001 -0.00000 -0.00001 3.13809 D104 -0.00201 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D105 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-5.143287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649441 5.299921 7.298018 2 9 0 -1.111974 7.918997 3.843936 3 9 0 3.888033 9.620482 3.884631 4 8 0 3.115854 5.624270 4.903871 5 1 0 3.257137 5.387584 3.965582 6 7 0 5.254027 7.458890 0.949399 7 7 0 4.347782 6.054569 2.457103 8 7 0 4.950344 7.089367 3.081304 9 7 0 2.054760 7.542569 8.479400 10 7 0 -0.391167 9.414583 15.445980 11 6 0 4.553156 6.322082 1.180053 12 6 0 5.482183 7.915834 2.169054 13 6 0 4.939622 7.173847 4.533763 14 6 0 3.540238 6.926810 5.063325 15 6 0 2.419428 8.004960 4.927843 16 6 0 1.063715 7.508214 4.596321 17 6 0 0.116930 8.358463 4.155757 18 6 0 0.344864 9.789842 4.256591 19 6 0 1.632337 10.179306 4.202709 20 6 0 2.658073 9.343997 4.365655 21 6 0 3.076256 7.577504 6.296760 22 6 0 2.297420 6.917364 7.365233 23 6 0 1.011345 5.521731 8.873299 24 6 0 1.324793 6.764734 9.351576 25 6 0 0.953793 7.318423 10.667675 26 6 0 0.291731 6.537792 11.624917 27 6 0 -0.057371 7.072015 12.854832 28 6 0 0.257834 8.405346 13.143942 29 6 0 0.922051 9.194950 12.199171 30 6 0 1.265493 8.649983 10.970992 31 6 0 -0.101701 8.964327 14.419075 32 1 0 4.184332 5.675310 0.397223 33 1 0 6.010526 8.819307 2.436996 34 1 0 0.834946 6.457425 4.724336 35 1 0 -0.487035 10.425619 4.554540 36 1 0 3.703413 8.371742 6.689408 37 1 0 0.448466 4.732476 9.349642 38 1 0 0.048574 5.501925 11.415319 39 1 0 -0.569265 6.464420 13.592392 40 1 0 1.163803 10.226403 12.429837 41 1 0 1.779360 9.252109 10.231353 42 1 0 5.326249 8.148693 4.819783 43 1 0 5.585204 6.391816 4.942403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139616 0.000000 3 F 5.943884 5.281740 0.000000 4 O 2.826217 4.925827 4.195811 0.000000 5 H 3.701013 5.050939 4.280422 0.977941 0.000000 6 N 7.613090 7.008282 3.892815 4.855457 4.168362 7 N 5.593299 5.933661 3.868454 2.772991 1.977343 8 N 5.646127 6.166165 2.860137 2.972140 2.558312 9 N 2.566987 5.626494 5.365680 4.194067 5.144339 10 N 9.353278 11.720228 12.329588 11.738898 12.701432 11 C 6.848785 6.460659 4.317010 4.052111 3.211250 12 C 6.916587 6.803540 2.896609 4.281356 3.817118 13 C 4.688069 6.136198 2.741028 2.421632 2.518794 14 C 3.348990 4.910644 2.960769 1.379180 1.911649 15 C 3.678022 3.695003 2.419712 2.480578 2.911762 16 C 3.538192 2.338471 3.597909 2.802697 3.115446 17 C 4.645113 1.341853 3.985902 4.126625 4.327030 18 C 5.577777 2.406808 3.566662 5.044735 5.286388 19 C 5.778376 3.573368 2.345553 4.841571 5.065254 20 C 5.096140 4.063997 1.349307 3.786240 4.021460 21 C 2.868048 4.865617 3.263604 2.399339 3.203569 22 C 1.743707 5.002676 4.685242 2.898315 3.849534 23 C 1.714024 5.962370 7.068374 4.493976 5.398820 24 C 2.543261 6.132231 6.679296 4.928553 5.885527 25 C 3.989094 7.154824 7.740732 6.384834 7.345175 26 C 4.700825 8.026318 9.074602 7.347288 8.293492 27 C 6.077147 9.111850 10.125483 8.682344 9.635457 28 C 6.764249 9.412918 10.019468 9.154312 10.116570 29 C 6.302512 8.693403 8.837969 8.413318 9.366997 30 C 4.986088 7.548618 7.618143 7.027712 7.980330 31 C 8.197795 10.674593 11.283751 10.585261 11.547744 32 H 7.361220 6.705582 5.273916 4.631860 3.698062 33 H 7.418535 7.315740 2.691190 4.967179 4.657730 34 H 2.937185 2.588783 4.475642 2.434938 2.754501 35 H 6.193866 2.679302 4.498693 6.012969 6.304561 36 H 3.745036 5.611564 3.075746 3.328960 4.064922 37 H 2.444074 6.549938 8.098739 5.260715 6.107855 38 H 4.422189 8.032120 9.402937 7.198759 8.112122 39 H 6.774796 9.871308 11.138620 9.475038 10.415200 40 H 7.130332 9.177199 8.989389 9.034948 9.971951 41 H 4.923528 7.136953 6.697991 6.582514 7.508546 42 H 5.270301 6.515808 2.260340 3.356432 3.554519 43 H 4.715017 6.956372 3.797836 2.586175 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181884 6.613635 6.142414 0.000000 10 N 15.679407 14.228782 13.668342 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811021 15.411897 12 C 1.322275 2.198668 1.340933 7.190760 14.595179 13 C 3.609399 2.432195 1.454953 4.901677 12.349684 14 C 4.488270 2.864494 2.437874 3.775629 11.377367 15 C 4.915400 3.691494 3.263978 3.600048 10.978054 16 C 5.555285 4.180244 4.192445 4.007699 11.111526 17 C 6.122069 5.108176 5.111452 4.807781 11.350889 18 C 6.361662 5.763139 5.466654 5.079970 11.219847 19 C 5.576856 5.237770 4.670593 5.041916 11.449477 20 C 4.686514 4.161493 3.462285 4.531228 11.492451 21 C 5.775034 4.321929 3.753617 2.410103 9.955205 22 C 7.085034 5.388705 5.041790 1.300436 8.874856 23 C 9.194625 7.251434 7.177771 2.308172 7.766690 24 C 9.301469 7.561518 7.250264 1.377886 6.863525 25 C 10.628106 8.973851 8.577757 2.459861 5.388413 26 C 11.808449 10.036626 9.746806 3.743277 4.831439 27 C 13.042237 11.338137 10.981774 4.881283 3.509001 28 C 13.212290 11.681710 11.180704 5.072600 2.595985 29 C 12.179380 10.793772 10.188038 4.224936 3.509209 30 C 10.851702 9.419288 8.846515 2.838545 4.832665 31 C 14.573343 13.090201 12.553234 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564072 16.167326 33 H 2.153131 3.226282 2.128805 7.334084 14.511019 34 H 5.897572 4.200316 4.476092 4.094630 11.189360 35 H 7.399887 6.846954 6.547220 5.493380 10.938685 36 H 6.015431 4.867947 4.027125 2.570926 9.722687 37 H 10.054393 8.028679 8.069318 3.351735 7.732557 38 H 11.851664 9.951796 9.798118 4.099833 5.634580 39 H 13.955105 12.179490 11.888633 5.847272 3.488691 40 H 12.497580 11.269309 10.562857 4.858262 3.489141 41 H 10.071922 8.789768 8.115158 2.463272 5.650656 42 H 3.932037 3.305300 2.070214 4.945991 12.132905 43 H 4.146372 2.796724 2.086460 5.128219 12.457097 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058510 3.622999 1.516489 0.000000 15 C 4.629342 4.123024 2.682802 1.561082 0.000000 16 C 5.025336 5.057731 3.890806 2.586367 1.481425 17 C 5.716796 5.738366 4.980417 3.819993 2.454094 18 C 6.261004 5.853355 5.294530 4.365569 2.817836 19 C 5.704893 4.907175 4.481128 3.867748 2.423451 20 C 4.782402 3.852311 3.153296 2.666037 1.471743 21 C 5.471563 4.789667 2.596773 1.469709 1.577363 22 C 6.610534 6.175754 3.881268 2.616002 2.671820 23 C 8.507115 8.406368 6.082139 4.783874 4.869881 24 C 8.797276 8.378398 6.037027 4.829448 4.722902 25 C 10.196229 9.648305 7.316599 6.184804 5.963648 26 C 11.282794 10.874425 8.502465 7.332027 7.178473 27 C 12.574571 12.065842 9.706724 8.583208 8.357157 28 C 12.881165 12.164769 9.877799 8.846277 8.505121 29 C 11.952374 11.092077 8.887306 7.932191 7.518672 30 C 10.587273 9.787419 7.557521 6.560817 6.186055 31 C 14.280086 13.503411 11.240114 10.244279 9.867115 32 H 1.080355 3.137476 4.463971 4.873768 5.391537 33 H 3.152772 1.080372 2.872421 4.072035 4.445612 34 H 5.138613 5.500294 4.171084 2.766557 2.224154 35 H 7.323231 6.900806 6.326378 5.359054 3.800851 36 H 5.939374 4.879086 2.758618 2.181422 2.210489 37 H 9.279952 9.329143 7.023067 5.722470 5.843470 38 H 11.212697 10.992928 8.606596 7.387140 7.346664 39 H 13.428537 13.008430 10.625906 9.478755 9.294081 40 H 12.380996 11.369731 9.269460 8.414288 7.924097 41 H 9.909845 8.972023 6.838784 5.934326 5.485644 42 H 4.145095 2.665502 1.087020 2.177647 2.912378 43 H 3.901956 3.166182 1.093314 2.117245 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452917 0.000000 19 C 2.759165 2.369416 1.346169 0.000000 20 C 2.442393 2.733632 2.358306 1.332827 0.000000 21 C 2.635643 3.735157 4.064139 3.638588 2.650385 22 C 3.088366 4.139087 4.661251 4.591750 3.875060 23 C 4.716079 5.576938 6.322576 6.625183 6.135168 24 C 4.820101 5.567355 6.005865 6.185849 5.769718 25 C 6.075314 6.647339 6.897877 7.102174 6.835421 26 C 7.137145 7.689847 8.054246 8.375382 8.134571 27 C 8.345664 8.795410 9.026523 9.347171 9.197916 28 C 8.632271 8.989412 8.994966 9.218560 9.148799 29 C 7.788996 8.126773 7.985713 8.088070 8.024958 30 C 6.479258 6.917487 6.872410 6.948602 6.786119 31 C 9.998247 10.283510 10.205732 10.433466 10.432246 32 H 5.543484 6.153832 6.823900 6.424981 5.615798 33 H 5.554511 6.156378 6.029311 4.912828 3.903072 34 H 1.082996 2.110160 3.400584 3.841917 3.432891 35 H 3.304212 2.190191 1.088596 2.162451 3.331259 36 H 3.477744 4.391176 4.382860 3.706794 2.727241 37 H 5.538710 6.343039 7.178221 7.586859 7.140631 38 H 7.180142 7.801649 8.349935 8.741164 8.442083 39 H 9.202468 9.649267 9.952449 10.335065 10.190208 40 H 8.292317 8.546669 8.225764 8.240593 8.248788 41 H 5.941961 6.362008 6.168039 6.101300 5.931862 42 H 4.316172 5.255657 5.274917 4.260182 2.958740 43 H 4.670116 5.864174 6.283159 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020203 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422153 28 C 7.450687 6.306146 5.207822 4.267558 2.792428 29 C 6.488080 5.517788 4.956000 3.765228 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831461 7.726741 6.621630 5.705492 4.230374 32 H 6.296881 7.325046 9.051812 9.462782 10.891208 33 H 5.004977 6.456940 8.791576 8.601673 9.775852 34 H 2.958135 3.053639 4.256822 4.663233 6.006557 35 H 4.883045 5.287820 6.704099 6.300504 7.007216 36 H 1.085502 2.132786 4.487669 3.915029 4.949394 37 H 4.931486 3.482850 1.080120 2.213148 2.946132 38 H 6.298772 4.843962 2.718306 2.735407 2.162882 39 H 8.231344 6.870265 5.065257 4.654262 3.406316 40 H 6.949012 6.155082 5.899673 4.635165 3.406708 41 H 4.468475 3.732836 4.043499 2.677251 2.147343 42 H 2.751397 4.143585 6.476907 6.201947 7.348849 43 H 3.087873 4.117746 6.093372 6.142555 7.422084 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722540 32 H 11.914584 13.233853 13.614306 12.740342 11.365426 33 H 11.060190 12.182106 12.161559 11.015160 9.765915 34 H 6.922395 8.202373 8.661248 7.960828 6.634259 35 H 8.106288 8.962484 8.855176 7.870225 6.884410 36 H 6.273930 7.337932 7.316704 6.226647 4.934859 37 H 2.908712 4.244488 5.284224 5.315804 4.317774 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616915 9.731630 9.749171 8.657193 7.387720 43 H 8.526322 9.742067 9.985010 9.069909 7.752620 31 32 33 34 35 31 C 0.000000 32 H 15.026645 0.000000 33 H 13.451787 4.168978 0.000000 34 H 10.057327 5.527567 6.131642 0.000000 35 H 9.979624 7.853050 7.020152 4.186051 0.000000 36 H 8.635844 6.862480 4.858610 3.969159 5.131854 37 H 6.626492 9.746355 9.768489 4.951593 7.502002 38 H 4.586214 11.770004 11.276532 6.804456 8.461674 39 H 2.674239 14.047486 13.163662 8.978545 9.868162 40 H 2.674211 13.214380 11.194977 8.584176 8.048928 41 H 4.599807 10.737202 8.879306 6.247352 6.224136 42 H 11.057772 5.194289 2.568195 4.800135 6.248921 43 H 11.347512 4.809832 3.514352 4.755713 7.300280 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627815 2.240310 0.000000 39 H 8.339355 4.694287 2.459221 0.000000 40 H 6.545373 6.338970 4.959201 4.302043 0.000000 41 H 4.125821 4.793305 4.296659 4.958208 2.482235 42 H 2.485729 7.482174 8.852137 10.702922 8.919403 43 H 3.242418 6.968733 8.564159 10.616264 9.503395 41 42 43 41 H 0.000000 42 H 6.563767 0.000000 43 H 7.116089 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278202 0.0637803 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4434491579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000114 0.000086 -0.000057 Rot= 1.000000 -0.000002 0.000001 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2331 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2012 764. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 -0.000000123 -0.000001245 2 9 0.000000310 0.000001452 -0.000000084 3 9 0.000000262 0.000001316 0.000000968 4 8 0.000000128 0.000000991 -0.000000684 5 1 0.000000201 0.000001199 -0.000000961 6 7 0.000000426 0.000002489 0.000000354 7 7 0.000000340 0.000001876 -0.000000564 8 7 0.000000246 0.000001687 0.000000207 9 7 -0.000000154 -0.000000755 0.000000021 10 7 -0.000000623 -0.000003633 0.000000575 11 6 0.000000358 0.000002310 -0.000000394 12 6 0.000000437 0.000001996 0.000000293 13 6 0.000000200 0.000000938 0.000000063 14 6 -0.000000053 0.000000668 -0.000000233 15 6 0.000000335 0.000000884 0.000000228 16 6 0.000000045 0.000001066 -0.000000115 17 6 0.000000188 0.000001068 0.000000121 18 6 0.000000327 0.000001322 0.000000830 19 6 0.000000232 0.000001117 0.000001038 20 6 0.000000210 0.000001108 0.000000821 21 6 0.000000011 0.000000321 -0.000000015 22 6 0.000000093 -0.000000327 -0.000000219 23 6 -0.000000093 -0.000000743 -0.000000969 24 6 -0.000000244 -0.000000994 -0.000000393 25 6 -0.000000305 -0.000001602 -0.000000170 26 6 -0.000000352 -0.000001927 -0.000000635 27 6 -0.000000411 -0.000002515 -0.000000368 28 6 -0.000000484 -0.000002681 0.000000144 29 6 -0.000000325 -0.000002298 0.000000511 30 6 -0.000000324 -0.000001800 0.000000369 31 6 -0.000000547 -0.000003182 0.000000580 32 1 0.000000472 0.000002760 -0.000000727 33 1 0.000000347 0.000001860 0.000000810 34 1 0.000000149 0.000000951 -0.000000608 35 1 0.000000234 0.000001099 0.000001088 36 1 0.000000000 0.000000088 0.000000489 37 1 -0.000000282 -0.000000942 -0.000001311 38 1 -0.000000414 -0.000001953 -0.000001132 39 1 -0.000000567 -0.000002817 -0.000000681 40 1 -0.000000353 -0.000002356 0.000001099 41 1 -0.000000222 -0.000001446 0.000000695 42 1 0.000000165 0.000000816 0.000000494 43 1 0.000000149 0.000000711 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000052 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 128 DE= -5.91D-12 DEPred=-5.14D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 3.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00008 0.00178 0.00215 0.00287 0.00737 Eigenvalues --- 0.00953 0.01157 0.01486 0.01626 0.01715 Eigenvalues --- 0.01795 0.01823 0.01907 0.01962 0.02026 Eigenvalues --- 0.02086 0.02107 0.02150 0.02158 0.02189 Eigenvalues --- 0.02195 0.02204 0.02210 0.02240 0.02287 Eigenvalues --- 0.02505 0.02561 0.02587 0.02757 0.02771 Eigenvalues --- 0.03176 0.03539 0.03902 0.04757 0.05159 Eigenvalues --- 0.05546 0.05731 0.06242 0.06382 0.07079 Eigenvalues --- 0.07353 0.07631 0.08914 0.10240 0.11497 Eigenvalues --- 0.11765 0.13030 0.13733 0.15076 0.15176 Eigenvalues --- 0.15414 0.15903 0.15956 0.15988 0.15995 Eigenvalues --- 0.16128 0.17182 0.18089 0.18773 0.20887 Eigenvalues --- 0.21279 0.21840 0.22520 0.22570 0.23125 Eigenvalues --- 0.23540 0.23981 0.24131 0.24290 0.24615 Eigenvalues --- 0.25327 0.25517 0.27042 0.27730 0.28195 Eigenvalues --- 0.29282 0.30145 0.30737 0.31670 0.32585 Eigenvalues --- 0.33092 0.33256 0.34145 0.34503 0.34837 Eigenvalues --- 0.35033 0.35225 0.35268 0.35397 0.35440 Eigenvalues --- 0.35453 0.35561 0.35715 0.35947 0.36046 Eigenvalues --- 0.36322 0.36973 0.38764 0.40508 0.41891 Eigenvalues --- 0.42586 0.43366 0.45854 0.45973 0.46086 Eigenvalues --- 0.46465 0.48119 0.48525 0.48985 0.49236 Eigenvalues --- 0.50386 0.51255 0.51596 0.52433 0.53366 Eigenvalues --- 0.54173 0.55768 0.56809 0.59715 0.60503 Eigenvalues --- 0.63475 0.66477 1.29262 Eigenvalue 1 is 7.85D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50347 0.50313 0.47710 0.47675 0.06610 D90 D92 D4 D75 D77 1 0.05964 0.05930 -0.05471 -0.04804 -0.04636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.11448945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.95296 0.04704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 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 0.000034 0.000004 NO Predicted change in Energy=-1.435466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649397 5.299947 7.297996 2 9 0 -1.111990 7.918985 3.843916 3 9 0 3.888005 9.620488 3.884591 4 8 0 3.115854 5.624280 4.903875 5 1 0 3.257157 5.387584 3.965591 6 7 0 5.254065 7.458861 0.949411 7 7 0 4.347828 6.054547 2.457124 8 7 0 4.950357 7.089368 3.081317 9 7 0 2.054747 7.542580 8.479397 10 7 0 -0.391111 9.414553 15.446012 11 6 0 4.553215 6.322042 1.180073 12 6 0 5.482192 7.915831 2.169061 13 6 0 4.939615 7.173869 4.533775 14 6 0 3.540227 6.926824 5.063323 15 6 0 2.419413 8.004964 4.927825 16 6 0 1.063702 7.508211 4.596298 17 6 0 0.116912 8.358456 4.155739 18 6 0 0.344839 9.789837 4.256581 19 6 0 1.632310 10.179303 4.202692 20 6 0 2.658052 9.344001 4.365632 21 6 0 3.076231 7.577523 6.296751 22 6 0 2.297395 6.917381 7.365223 23 6 0 1.011309 5.521752 8.873282 24 6 0 1.324775 6.764746 9.351569 25 6 0 0.953789 7.318427 10.667676 26 6 0 0.291713 6.537798 11.624909 27 6 0 -0.057374 7.072013 12.854832 28 6 0 0.257861 8.405333 13.143959 29 6 0 0.922093 9.194934 12.199196 30 6 0 1.265520 8.649976 10.971009 31 6 0 -0.101657 8.964305 14.419100 32 1 0 4.184417 5.675249 0.397248 33 1 0 6.010510 8.819321 2.436996 34 1 0 0.834942 6.457419 4.724305 35 1 0 -0.487060 10.425608 4.554542 36 1 0 3.703380 8.371768 6.689400 37 1 0 0.448423 4.732500 9.349621 38 1 0 0.048532 5.501940 11.415297 39 1 0 -0.569279 6.464420 13.592385 40 1 0 1.163869 10.226379 12.429875 41 1 0 1.779397 9.252101 10.231376 42 1 0 5.326227 8.148724 4.819785 43 1 0 5.585202 6.391851 4.942433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139580 0.000000 3 F 5.943886 5.281734 0.000000 4 O 2.826218 4.925835 4.195812 0.000000 5 H 3.701013 5.050964 4.280421 0.977941 0.000000 6 N 7.613086 7.008318 3.892818 4.855452 4.168354 7 N 5.593299 5.933711 3.868467 2.772990 1.977340 8 N 5.646127 6.166187 2.860141 2.972137 2.558307 9 N 2.566987 5.626507 5.365703 4.194065 5.144341 10 N 9.353278 11.720283 12.329627 11.738894 12.701433 11 C 6.848782 6.460714 4.317021 4.052107 3.211244 12 C 6.916585 6.803556 2.896606 4.281351 3.817111 13 C 4.688074 6.136206 2.741034 2.421633 2.518792 14 C 3.348991 4.910647 2.960774 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480577 2.911767 16 C 3.538169 2.338472 3.597906 2.802700 3.115461 17 C 4.645080 1.341852 3.985898 4.126631 4.327052 18 C 5.577741 2.406809 3.566662 5.044738 5.286408 19 C 5.778349 3.573365 2.345554 4.841570 5.065266 20 C 5.096128 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865613 3.263617 2.399340 3.203572 22 C 1.743708 5.002671 4.685256 2.898314 3.849535 23 C 1.714024 5.962353 7.068384 4.493975 5.398821 24 C 2.543261 6.132237 6.679316 4.928551 5.885528 25 C 3.989094 7.154845 7.740759 6.384831 7.345176 26 C 4.700824 8.026326 9.074624 7.347284 8.293491 27 C 6.077147 9.111871 10.125510 8.682340 9.635457 28 C 6.764249 9.412960 10.019503 9.154308 10.116571 29 C 6.302512 8.693460 8.838008 8.413315 9.367000 30 C 4.986089 7.548666 7.618179 7.027709 7.980333 31 C 8.197795 10.674643 11.283788 10.585257 11.547746 32 H 7.361216 6.705654 5.273930 4.631858 3.698058 33 H 7.418532 7.315738 2.691176 4.967173 4.657722 34 H 2.937170 2.588783 4.475636 2.434939 2.754509 35 H 6.193819 2.679307 4.498694 6.012968 6.304579 36 H 3.745039 5.611558 3.075767 3.328960 4.064924 37 H 2.444074 6.549913 8.098747 5.260715 6.107856 38 H 4.422187 8.032106 9.402953 7.198754 8.112119 39 H 6.774795 9.871319 11.138645 9.475033 10.415198 40 H 7.130333 9.177270 8.989432 9.034946 9.971955 41 H 4.923529 7.137013 6.698031 6.582513 7.508550 42 H 5.270308 6.515806 2.260345 3.356432 3.554517 43 H 4.715029 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613639 6.142411 0.000000 10 N 15.679419 14.228787 13.668337 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411911 12 C 1.322275 2.198669 1.340933 7.190760 14.595180 13 C 3.609399 2.432195 1.454953 4.901667 12.349665 14 C 4.488270 2.864499 2.437874 3.775628 11.377366 15 C 4.915410 3.691514 3.263983 3.600061 10.978080 16 C 5.555300 4.180273 4.192455 4.007718 11.111566 17 C 6.122103 5.108222 5.111472 4.807793 11.350934 18 C 6.361707 5.763190 5.466678 5.079973 11.219885 19 C 5.576894 5.237810 4.670612 5.041920 11.449511 20 C 4.686534 4.161521 3.462296 4.531242 11.492484 21 C 5.775040 4.321937 3.753619 2.410103 9.955206 22 C 7.085037 5.388710 5.041789 1.300436 8.874857 23 C 9.194623 7.251434 7.177769 2.308172 7.766690 24 C 9.301472 7.561521 7.250261 1.377886 6.863525 25 C 10.628112 8.973854 8.577754 2.459862 5.388413 26 C 11.808452 10.036626 9.746802 3.743277 4.831439 27 C 13.042242 11.338138 10.981769 4.881283 3.509001 28 C 13.212299 11.681714 11.180699 5.072601 2.595985 29 C 12.179392 10.793778 10.188034 4.224936 3.509210 30 C 10.851713 9.419295 8.846511 2.838545 4.832665 31 C 14.573354 13.090206 12.553229 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167348 33 H 2.153131 3.226282 2.128805 7.334080 14.511014 34 H 5.897572 4.200331 4.476093 4.094657 11.189408 35 H 7.399937 6.847005 6.547243 5.493371 10.938719 36 H 6.015438 4.867955 4.027128 2.570920 9.722680 37 H 10.054391 8.028679 8.069317 3.351734 7.732556 38 H 11.851662 9.951793 9.798114 4.099832 5.634580 39 H 13.955108 12.179490 11.888629 5.847273 3.488691 40 H 12.497596 11.269318 10.562853 4.858263 3.489141 41 H 10.071936 8.789777 8.115155 2.463272 5.650657 42 H 3.932037 3.305300 2.070214 4.945983 12.132888 43 H 4.146370 2.796717 2.086459 5.128197 12.457055 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622997 1.516489 0.000000 15 C 4.629361 4.123025 2.682799 1.561080 0.000000 16 C 5.025364 5.057735 3.890809 2.586368 1.481427 17 C 5.716848 5.738382 4.980424 3.819995 2.454095 18 C 6.261065 5.853378 5.294534 4.365568 2.817836 19 C 5.704943 4.907194 4.481129 3.867745 2.423447 20 C 4.782433 3.852319 3.153296 2.666037 1.471744 21 C 5.471572 4.789668 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881264 2.616002 2.671823 23 C 8.507116 8.406366 6.082138 4.783874 4.869880 24 C 8.797281 8.378397 6.037019 4.829447 4.722911 25 C 10.196237 9.648304 7.316587 6.184803 5.963663 26 C 11.282798 10.874424 8.502456 7.332025 7.178483 27 C 12.574577 12.065841 9.706713 8.583207 8.357171 28 C 12.881177 12.164769 9.877783 8.846276 8.505143 29 C 11.952390 11.092078 8.887287 7.932190 7.518699 30 C 10.587287 9.787419 7.557503 6.560816 6.186080 31 C 14.280099 13.503412 11.240096 10.244278 9.867140 32 H 1.080355 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072030 4.445602 34 H 5.138624 5.500288 4.171084 2.766558 2.224155 35 H 7.323296 6.900831 6.326377 5.359048 3.800848 36 H 5.939384 4.879089 2.758616 2.181423 2.210490 37 H 9.279950 9.329141 7.023067 5.722471 5.843467 38 H 11.212696 10.992926 8.606590 7.387139 7.346666 39 H 13.428541 13.008429 10.625896 9.478754 9.294093 40 H 12.381016 11.369733 9.269438 8.414287 7.924129 41 H 9.909863 8.972024 6.838763 5.934325 5.485674 42 H 4.145096 2.665502 1.087020 2.177646 2.912371 43 H 3.901951 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638578 2.650385 22 C 3.088369 4.139081 4.661238 4.591740 3.875062 23 C 4.716074 5.576921 6.322552 6.625167 6.135166 24 C 4.820114 5.567360 6.005860 6.185847 5.769728 25 C 6.075338 6.647356 6.897886 7.102184 6.835439 26 C 7.137159 7.689853 8.054243 8.375384 8.134583 27 C 8.345685 8.795427 9.026531 9.347182 9.197934 28 C 8.632306 8.989447 8.994993 9.218586 9.148827 29 C 7.789040 8.126820 7.985754 8.088106 8.024992 30 C 6.479298 6.917528 6.872444 6.948632 6.786150 31 C 9.998286 10.283551 10.205766 10.433497 10.432277 32 H 5.543522 6.153897 6.823976 6.425042 5.615835 33 H 5.554503 6.156376 6.029313 4.912827 3.903063 34 H 1.082996 2.110160 3.400585 3.841912 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331259 36 H 3.477744 4.391170 4.382845 3.706782 2.727242 37 H 5.538702 6.343017 7.178193 7.586839 7.140627 38 H 7.180142 7.801637 8.349915 8.741153 8.442086 39 H 9.202484 9.649276 9.952450 10.335071 10.190222 40 H 8.292369 8.546729 8.225820 8.240642 8.248829 41 H 5.942009 6.362061 6.168087 6.101341 5.931900 42 H 4.316169 5.255655 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524252 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488081 5.517789 4.956000 3.765228 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831461 7.726742 6.621629 5.705492 4.230374 32 H 6.296892 7.325055 9.051813 9.462792 10.891220 33 H 5.004973 6.456935 8.791572 8.601669 9.775847 34 H 2.958141 3.053651 4.256829 4.663257 6.006590 35 H 4.883024 5.287795 6.704061 6.300486 7.007213 36 H 1.085502 2.132784 4.487669 3.915025 4.949389 37 H 4.931486 3.482850 1.080120 2.213147 2.946130 38 H 6.298772 4.843961 2.718304 2.735407 2.162881 39 H 8.231344 6.870265 5.065256 4.654262 3.406316 40 H 6.949013 6.155083 5.899673 4.635165 3.406708 41 H 4.468475 3.732837 4.043499 2.677251 2.147342 42 H 2.751396 4.143583 6.476908 6.201942 7.348839 43 H 3.087868 4.117738 6.093369 6.142538 7.422057 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914592 13.233863 13.614325 12.740366 11.365447 33 H 11.060186 12.182102 12.161554 11.015154 9.765909 34 H 6.922419 8.202404 8.661291 7.960878 6.634306 35 H 8.106272 8.962480 8.855196 7.870261 6.884436 36 H 6.273927 7.337927 7.316697 6.226637 4.934849 37 H 2.908709 4.244485 5.284223 5.315803 4.317773 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616909 9.731621 9.749156 8.657173 7.387703 43 H 8.526301 9.742040 9.984973 9.069866 7.752581 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451782 4.168978 0.000000 34 H 10.057373 5.527585 6.131628 0.000000 35 H 9.979652 7.853134 7.020155 4.186052 0.000000 36 H 8.635837 6.862492 4.858610 3.969165 5.131829 37 H 6.626491 9.746354 9.768485 4.951595 7.501959 38 H 4.586214 11.770004 11.276528 6.804466 8.461639 39 H 2.674239 14.047493 13.163658 8.978571 9.868150 40 H 2.674211 13.214409 11.194970 8.584233 8.048983 41 H 4.599808 10.737228 8.879300 6.247405 6.224178 42 H 11.057755 5.194290 2.568195 4.800132 6.248909 43 H 11.347472 4.809825 3.514358 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627815 2.240305 0.000000 39 H 8.339352 4.694285 2.459221 0.000000 40 H 6.545361 6.338969 4.959200 4.302043 0.000000 41 H 4.125808 4.793305 4.296658 4.958208 2.482235 42 H 2.485727 7.482177 8.852136 10.702915 8.919380 43 H 3.242409 6.968734 8.564148 10.616241 9.503346 41 42 43 41 H 0.000000 42 H 6.563746 0.000000 43 H 7.116045 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423090095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000029 0.000009 -0.000007 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2631 2472. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000108 -0.000000944 2 9 0.000000345 0.000001451 -0.000000058 3 9 0.000000319 0.000001285 0.000001002 4 8 0.000000073 0.000000725 -0.000000730 5 1 0.000000143 0.000001285 -0.000000853 6 7 0.000000372 0.000002523 0.000000221 7 7 0.000000302 0.000001968 -0.000000451 8 7 0.000000397 0.000001561 -0.000000125 9 7 -0.000000084 -0.000000552 -0.000000156 10 7 -0.000000665 -0.000003572 0.000000575 11 6 0.000000395 0.000002456 -0.000000513 12 6 0.000000343 0.000001946 0.000000542 13 6 0.000000339 0.000000988 -0.000000117 14 6 0.000000177 0.000000597 -0.000000166 15 6 0.000000124 0.000001092 0.000000159 16 6 0.000000140 0.000000988 -0.000000151 17 6 0.000000110 0.000001382 0.000000146 18 6 0.000000211 0.000001033 0.000000805 19 6 0.000000333 0.000001293 0.000001136 20 6 0.000000126 0.000001016 0.000000829 21 6 0.000000096 0.000000251 0.000000168 22 6 -0.000000142 -0.000000275 -0.000000198 23 6 -0.000000169 -0.000000991 -0.000001044 24 6 -0.000000169 -0.000001105 -0.000000612 25 6 -0.000000276 -0.000001587 -0.000000197 26 6 -0.000000487 -0.000002088 -0.000000355 27 6 -0.000000417 -0.000002433 -0.000000369 28 6 -0.000000509 -0.000002556 0.000000271 29 6 -0.000000485 -0.000002336 0.000000730 30 6 -0.000000234 -0.000001532 0.000000420 31 6 -0.000000412 -0.000003407 0.000000213 32 1 0.000000397 0.000002763 -0.000000668 33 1 0.000000438 0.000001782 0.000000811 34 1 0.000000130 0.000000945 -0.000000564 35 1 0.000000254 0.000001072 0.000000976 36 1 0.000000046 0.000000059 0.000000437 37 1 -0.000000224 -0.000000971 -0.000001386 38 1 -0.000000377 -0.000001915 -0.000001055 39 1 -0.000000500 -0.000002827 -0.000000737 40 1 -0.000000384 -0.000002368 0.000001023 41 1 -0.000000247 -0.000001451 0.000000681 42 1 0.000000189 0.000000836 0.000000509 43 1 0.000000072 0.000000775 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000079 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 129 DE= -2.14D-11 DEPred=-1.44D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00001 0.00122 0.00172 0.00256 0.00765 Eigenvalues --- 0.00927 0.01091 0.01493 0.01672 0.01730 Eigenvalues --- 0.01811 0.01861 0.01936 0.01966 0.02067 Eigenvalues --- 0.02088 0.02115 0.02144 0.02150 0.02162 Eigenvalues --- 0.02190 0.02196 0.02206 0.02246 0.02295 Eigenvalues --- 0.02434 0.02539 0.02577 0.02747 0.02989 Eigenvalues --- 0.03268 0.03831 0.04087 0.04761 0.04900 Eigenvalues --- 0.05611 0.05689 0.06034 0.06796 0.07024 Eigenvalues --- 0.07415 0.08060 0.09024 0.10765 0.12008 Eigenvalues --- 0.12628 0.13091 0.13817 0.15019 0.15347 Eigenvalues --- 0.15671 0.15824 0.15970 0.15984 0.16016 Eigenvalues --- 0.16430 0.17680 0.18107 0.19094 0.20559 Eigenvalues --- 0.21391 0.21826 0.22471 0.22664 0.23023 Eigenvalues --- 0.23378 0.23962 0.24143 0.24593 0.24662 Eigenvalues --- 0.25394 0.25712 0.27244 0.28039 0.28158 Eigenvalues --- 0.28873 0.29515 0.30592 0.31782 0.32764 Eigenvalues --- 0.32991 0.33737 0.34398 0.34652 0.34955 Eigenvalues --- 0.35132 0.35261 0.35417 0.35439 0.35474 Eigenvalues --- 0.35569 0.35715 0.35774 0.35965 0.36101 Eigenvalues --- 0.37079 0.38075 0.38468 0.39272 0.42391 Eigenvalues --- 0.43103 0.43678 0.45199 0.45912 0.46171 Eigenvalues --- 0.46481 0.47809 0.48588 0.49180 0.49424 Eigenvalues --- 0.50951 0.51458 0.52463 0.53608 0.54434 Eigenvalues --- 0.55486 0.56164 0.57280 0.59832 0.61473 Eigenvalues --- 0.63293 0.68744 1.29313 Eigenvalue 1 is 1.20D-05 Eigenvector: D87 D85 D88 D86 D21 1 0.49078 0.48195 0.47383 0.46499 0.08262 D22 D24 D25 D20 D92 1 0.08089 0.07623 0.07450 0.07120 0.06756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.34876388D-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: 0.15204 0.84796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 0.00000 2.95002 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 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1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 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0.01119 D91 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D92 -3.13174 0.00000 0.00000 -0.00000 0.00000 -3.13174 D93 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D94 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D96 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13912 D97 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13405 D100 -0.00501 0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.553024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649403 5.299947 7.297995 2 9 0 -1.111987 7.919004 3.843932 3 9 0 3.888012 9.620492 3.884598 4 8 0 3.115850 5.624281 4.903872 5 1 0 3.257152 5.387583 3.965589 6 7 0 5.254050 7.458855 0.949404 7 7 0 4.347822 6.054539 2.457121 8 7 0 4.950355 7.089360 3.081312 9 7 0 2.054760 7.542578 8.479399 10 7 0 -0.391145 9.414562 15.445996 11 6 0 4.553201 6.322035 1.180069 12 6 0 5.482185 7.915824 2.169054 13 6 0 4.939618 7.173861 4.533769 14 6 0 3.540230 6.926823 5.063321 15 6 0 2.419419 8.004969 4.927830 16 6 0 1.063705 7.508221 4.596306 17 6 0 0.116917 8.358470 4.155752 18 6 0 0.344848 9.789851 4.256597 19 6 0 1.632320 10.179313 4.202707 20 6 0 2.658059 9.344006 4.365641 21 6 0 3.076241 7.577521 6.296751 22 6 0 2.297406 6.917379 7.365225 23 6 0 1.011320 5.521750 8.873282 24 6 0 1.324786 6.764744 9.351571 25 6 0 0.953796 7.318425 10.667676 26 6 0 0.291736 6.537788 11.624915 27 6 0 -0.057360 7.072004 12.854835 28 6 0 0.257849 8.405332 13.143953 29 6 0 0.922065 9.194941 12.199185 30 6 0 1.265501 8.649981 10.971001 31 6 0 -0.101681 8.964306 14.419091 32 1 0 4.184400 5.675242 0.397246 33 1 0 6.010508 8.819312 2.436987 34 1 0 0.834941 6.457430 4.724310 35 1 0 -0.487049 10.425623 4.554560 36 1 0 3.703394 8.371762 6.689401 37 1 0 0.448429 4.732502 9.349622 38 1 0 0.048575 5.501924 11.415310 39 1 0 -0.569253 6.464406 13.592392 40 1 0 1.163821 10.226392 12.429857 41 1 0 1.779365 9.252111 10.231363 42 1 0 5.326236 8.148714 4.819780 43 1 0 5.585201 6.391839 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139581 0.000000 3 F 5.943884 5.281733 0.000000 4 O 2.826214 4.925834 4.195814 0.000000 5 H 3.701009 5.050968 4.280427 0.977940 0.000000 6 N 7.613079 7.008314 3.892826 4.855449 4.168350 7 N 5.593294 5.933716 3.868479 2.772988 1.977338 8 N 5.646123 6.166190 2.860152 2.972136 2.558306 9 N 2.566987 5.626503 5.365700 4.194064 5.144340 10 N 9.353278 11.720247 12.329619 11.738894 12.701432 11 C 6.848775 6.460715 4.317032 4.052104 3.211240 12 C 6.916580 6.803554 2.896614 4.281348 3.817108 13 C 4.688071 6.136207 2.741040 2.421632 2.518791 14 C 3.348988 4.910648 2.960775 1.379180 1.911650 15 C 3.678009 3.695004 2.419713 2.480578 2.911771 16 C 3.538169 2.338471 3.597905 2.802700 3.115465 17 C 4.645081 1.341853 3.985897 4.126630 4.327056 18 C 5.577742 2.406809 3.566662 5.044739 5.286413 19 C 5.778349 3.573365 2.345553 4.841571 5.065272 20 C 5.096127 4.063996 1.349307 3.786241 4.021472 21 C 2.868048 4.865613 3.263615 2.399339 3.203572 22 C 1.743708 5.002671 4.685254 2.898312 3.849534 23 C 1.714024 5.962351 7.068381 4.493971 5.398816 24 C 2.543262 6.132232 6.679312 4.928548 5.885525 25 C 3.989094 7.154834 7.740755 6.384829 7.345174 26 C 4.700824 8.026325 9.074622 7.347281 8.293487 27 C 6.077146 9.111862 10.125508 8.682337 9.635454 28 C 6.764249 9.412935 10.019498 9.154308 10.116570 29 C 6.302512 8.693425 8.838002 8.413316 9.367001 30 C 4.986089 7.548636 7.618173 7.027710 7.980333 31 C 8.197794 10.674613 11.283783 10.585257 11.547745 32 H 7.361209 6.705656 5.273942 4.631854 3.698054 33 H 7.418529 7.315736 2.691181 4.967171 4.657720 34 H 2.937171 2.588783 4.475636 2.434938 2.754512 35 H 6.193821 2.679306 4.498693 6.012968 6.304584 36 H 3.745039 5.611558 3.075765 3.328960 4.064924 37 H 2.444075 6.549910 8.098744 5.260712 6.107853 38 H 4.422186 8.032120 9.402952 7.198748 8.112114 39 H 6.774794 9.871317 11.138643 9.475029 10.415194 40 H 7.130333 9.177224 8.989426 9.034948 9.971957 41 H 4.923530 7.136972 6.698024 6.582516 7.508553 42 H 5.270306 6.515809 2.260351 3.356432 3.554517 43 H 4.715023 6.956382 3.797848 2.586179 2.717084 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613639 6.142412 0.000000 10 N 15.679420 14.228788 13.668343 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411909 12 C 1.322275 2.198669 1.340933 7.190759 14.595185 13 C 3.609399 2.432194 1.454953 4.901668 12.349675 14 C 4.488268 2.864499 2.437874 3.775628 11.377368 15 C 4.915409 3.691519 3.263986 3.600059 10.978071 16 C 5.555297 4.180278 4.192457 4.007715 11.111548 17 C 6.122100 5.108229 5.111476 4.807790 11.350906 18 C 6.361708 5.763199 5.466684 5.079969 11.219856 19 C 5.576899 5.237822 4.670620 5.041916 11.449489 20 C 4.686538 4.161531 3.462304 4.531238 11.492471 21 C 5.775038 4.321938 3.753619 2.410103 9.955208 22 C 7.085033 5.388708 5.041788 1.300436 8.874857 23 C 9.194617 7.251430 7.177766 2.308172 7.766689 24 C 9.301468 7.561519 7.250260 1.377886 6.863525 25 C 10.628110 8.973853 8.577755 2.459863 5.388413 26 C 11.808449 10.036623 9.746800 3.743278 4.831440 27 C 13.042240 11.338135 10.981770 4.881284 3.509003 28 C 13.212300 11.681715 11.180704 5.072603 2.595985 29 C 12.179395 10.793782 10.188042 4.224939 3.509207 30 C 10.851715 9.419298 8.846518 2.838548 4.832664 31 C 14.573356 13.090207 12.553236 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167343 33 H 2.153131 3.226282 2.128805 7.334080 14.511023 34 H 5.897566 4.200333 4.476093 4.094655 11.189391 35 H 7.399938 6.847014 6.547249 5.493368 10.938684 36 H 6.015439 4.867956 4.027130 2.570920 9.722686 37 H 10.054385 8.028674 8.069314 3.351733 7.732551 38 H 11.851656 9.951787 9.798109 4.099832 5.634582 39 H 13.955105 12.179486 11.888627 5.847273 3.488695 40 H 12.497601 11.269324 10.562864 4.858265 3.489138 41 H 10.071940 8.789782 8.115165 2.463275 5.650655 42 H 3.932038 3.305301 2.070214 4.945985 12.132901 43 H 4.146372 2.796714 2.086458 5.128196 12.457069 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622995 1.516489 0.000000 15 C 4.629363 4.123024 2.682802 1.561081 0.000000 16 C 5.025365 5.057733 3.890810 2.586369 1.481427 17 C 5.716850 5.738380 4.980425 3.819996 2.454095 18 C 6.261070 5.853379 5.294538 4.365570 2.817836 19 C 5.704952 4.907198 4.481134 3.867747 2.423448 20 C 4.782441 3.852322 3.153300 2.666038 1.471743 21 C 5.471571 4.789666 2.596771 1.469709 1.577363 22 C 6.610537 6.175751 3.881263 2.616001 2.671822 23 C 8.507109 8.406361 6.082135 4.783871 4.869878 24 C 8.797277 8.378395 6.037019 4.829446 4.722908 25 C 10.196235 9.648305 7.316590 6.184804 5.963659 26 C 11.282794 10.874422 8.502455 7.332024 7.178482 27 C 12.574573 12.065841 9.706714 8.583207 8.357169 28 C 12.881176 12.164773 9.877790 8.846278 8.505137 29 C 11.952391 11.092086 8.887299 7.932194 7.518690 30 C 10.587287 9.787425 7.557514 6.560820 6.186072 31 C 14.280098 13.503417 11.240105 10.244281 9.867133 32 H 1.080356 3.137476 4.463971 4.873773 5.391565 33 H 3.152772 1.080372 2.872422 4.072028 4.445602 34 H 5.138621 5.500284 4.171084 2.766558 2.224155 35 H 7.323302 6.900832 6.326381 5.359050 3.800849 36 H 5.939385 4.879090 2.758617 2.181424 2.210489 37 H 9.279944 9.329137 7.023065 5.722469 5.843465 38 H 11.212689 10.992920 8.606584 7.387135 7.346669 39 H 13.428536 13.008428 10.625895 9.478753 9.294092 40 H 12.381018 11.369744 9.269454 8.414293 7.924118 41 H 9.909866 8.972033 6.838779 5.934331 5.485663 42 H 4.145097 2.665503 1.087020 2.177647 2.912374 43 H 3.901950 3.166185 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733631 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638578 2.650384 22 C 3.088369 4.139081 4.661238 4.591739 3.875060 23 C 4.716072 5.576920 6.322551 6.625165 6.135163 24 C 4.820110 5.567355 6.005856 6.185843 5.769723 25 C 6.075330 6.647347 6.897877 7.102176 6.835433 26 C 7.137157 7.689853 8.054244 8.375383 8.134581 27 C 8.345680 8.795421 9.026526 9.347177 9.197930 28 C 8.632292 8.989428 8.994974 9.218571 9.148818 29 C 7.789021 8.126793 7.985725 8.088084 8.024980 30 C 6.479280 6.917503 6.872418 6.948613 6.786138 31 C 9.998270 10.283528 10.205743 10.433480 10.432267 32 H 5.543523 6.153900 6.823983 6.425052 5.615844 33 H 5.554500 6.156374 6.029314 4.912830 3.903066 34 H 1.082996 2.110159 3.400585 3.841913 3.432889 35 H 3.304211 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706782 2.727241 37 H 5.538700 6.343015 7.178190 7.586836 7.140624 38 H 7.180149 7.801649 8.349927 8.741159 8.442088 39 H 9.202482 9.649274 9.952449 10.335069 10.190220 40 H 8.292345 8.546692 8.225780 8.240613 8.248814 41 H 5.941985 6.362027 6.168050 6.101313 5.931884 42 H 4.316172 5.255658 5.274915 4.260179 2.958738 43 H 4.670121 5.864181 6.283163 5.524256 4.197157 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865891 3.587801 2.539921 1.475239 0.000000 26 C 6.101134 4.723533 3.020201 2.507348 1.401436 27 C 7.285840 5.975337 4.404331 3.778571 2.422153 28 C 7.450689 6.306147 5.207820 4.267557 2.792428 29 C 6.488085 5.517791 4.955999 3.765229 2.422362 30 C 5.126165 4.131387 3.775031 2.485998 1.400789 31 C 8.831464 7.726743 6.621628 5.705492 4.230374 32 H 6.296891 7.325051 9.051806 9.462786 10.891216 33 H 5.004972 6.456934 8.791569 8.601669 9.775850 34 H 2.958141 3.053652 4.256827 4.663253 6.006583 35 H 4.883027 5.287797 6.704061 6.300483 7.007203 36 H 1.085502 2.132784 4.487668 3.915026 4.949392 37 H 4.931485 3.482849 1.080120 2.213146 2.946126 38 H 6.298771 4.843960 2.718304 2.735407 2.162882 39 H 8.231345 6.870265 5.065255 4.654262 3.406316 40 H 6.949018 6.155085 5.899672 4.635165 3.406708 41 H 4.468480 3.732840 4.043498 2.677251 2.147342 42 H 2.751397 4.143584 6.476907 6.201943 7.348844 43 H 3.087867 4.117735 6.093364 6.142537 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914586 13.233858 13.614320 12.740363 11.365445 33 H 11.060186 12.182105 12.161562 11.015165 9.765919 34 H 6.922418 8.202399 8.661278 7.960861 6.634291 35 H 8.106274 8.962475 8.855174 7.870226 6.884406 36 H 6.273927 7.337930 7.316703 6.226647 4.934858 37 H 2.908706 4.244481 5.284217 5.315797 4.317768 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616910 9.731625 9.749167 8.657190 7.387717 43 H 8.526297 9.742041 9.984983 9.069883 7.752596 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451791 4.168979 0.000000 34 H 10.057359 5.527582 6.131625 0.000000 35 H 9.979625 7.853140 7.020156 4.186052 0.000000 36 H 8.635844 6.862492 4.858611 3.969165 5.131832 37 H 6.626485 9.746346 9.768483 4.951594 7.501957 38 H 4.586215 11.769997 11.276525 6.804473 8.461654 39 H 2.674239 14.047487 13.163659 8.978569 9.868151 40 H 2.674212 13.214408 11.194985 8.584211 8.048935 41 H 4.599807 10.737227 8.879313 6.247385 6.224135 42 H 11.057769 5.194290 2.568196 4.800134 6.248915 43 H 11.347485 4.809824 3.514361 4.755716 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627812 2.240304 0.000000 39 H 8.339353 4.694281 2.459221 0.000000 40 H 6.545373 6.338963 4.959201 4.302043 0.000000 41 H 4.125821 4.793301 4.296658 4.958208 2.482235 42 H 2.485730 7.482177 8.852131 10.702917 8.919401 43 H 3.242409 6.968731 8.564136 10.616238 9.503369 41 42 43 41 H 0.000000 42 H 6.563766 0.000000 43 H 7.116067 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424447235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000007 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2764 83. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000000184 -0.000000854 2 9 0.000000289 0.000001439 -0.000000152 3 9 0.000000597 0.000001061 0.000000980 4 8 0.000000023 0.000000851 -0.000000280 5 1 0.000000230 0.000001261 -0.000001306 6 7 0.000000458 0.000002333 0.000000336 7 7 0.000000274 0.000001857 -0.000000452 8 7 0.000000146 0.000001618 0.000000034 9 7 -0.000000147 -0.000000798 -0.000000024 10 7 -0.000000504 -0.000003898 0.000000615 11 6 0.000000580 0.000002798 -0.000000513 12 6 0.000000385 0.000001879 0.000000135 13 6 0.000000103 0.000000771 0.000000089 14 6 0.000000128 0.000001063 -0.000000181 15 6 -0.000000039 0.000000617 0.000000094 16 6 0.000000376 0.000000845 -0.000000124 17 6 0.000000118 0.000001398 0.000000272 18 6 0.000000340 0.000001053 0.000000814 19 6 0.000000254 0.000000999 0.000001173 20 6 0.000000194 0.000001391 0.000000655 21 6 0.000000019 0.000000110 0.000000266 22 6 -0.000000228 0.000000018 -0.000000393 23 6 -0.000000506 -0.000000747 -0.000000837 24 6 -0.000000187 -0.000001066 -0.000000376 25 6 -0.000000328 -0.000001690 -0.000000299 26 6 -0.000000406 -0.000001945 -0.000000537 27 6 -0.000000487 -0.000002513 -0.000000710 28 6 -0.000000408 -0.000002763 0.000000517 29 6 -0.000000394 -0.000002427 0.000000541 30 6 -0.000000276 -0.000001610 0.000000528 31 6 -0.000000617 -0.000002793 0.000000202 32 1 0.000000463 0.000002801 -0.000000667 33 1 0.000000286 0.000001897 0.000000778 34 1 0.000000128 0.000001014 -0.000000557 35 1 0.000000226 0.000001150 0.000001006 36 1 0.000000136 0.000000068 0.000000425 37 1 -0.000000278 -0.000001208 -0.000001455 38 1 -0.000000340 -0.000001837 -0.000001042 39 1 -0.000000522 -0.000002850 -0.000000638 40 1 -0.000000344 -0.000002358 0.000001089 41 1 -0.000000130 -0.000001398 0.000000637 42 1 0.000000124 0.000000971 0.000000427 43 1 0.000000147 0.000000821 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003898 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000133 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 93 94 122 123 124 130 DE= 2.32D-11 DEPred=-1.55D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00014 0.00045 0.00217 0.00251 0.00701 Eigenvalues --- 0.00837 0.01034 0.01262 0.01488 0.01678 Eigenvalues --- 0.01722 0.01798 0.01882 0.01931 0.02019 Eigenvalues --- 0.02046 0.02091 0.02139 0.02149 0.02156 Eigenvalues --- 0.02189 0.02193 0.02203 0.02212 0.02236 Eigenvalues --- 0.02309 0.02521 0.02604 0.02672 0.02809 Eigenvalues --- 0.03121 0.03443 0.03857 0.04601 0.05218 Eigenvalues --- 0.05584 0.05743 0.05927 0.06345 0.06650 Eigenvalues --- 0.07238 0.07516 0.08977 0.09867 0.10944 Eigenvalues --- 0.11471 0.13025 0.13887 0.15019 0.15108 Eigenvalues --- 0.15540 0.15868 0.15954 0.15984 0.16000 Eigenvalues --- 0.16135 0.17010 0.17863 0.18485 0.20614 Eigenvalues --- 0.21177 0.21798 0.22139 0.22566 0.23017 Eigenvalues --- 0.23249 0.23953 0.24041 0.24108 0.24586 Eigenvalues --- 0.25167 0.25416 0.27211 0.27606 0.27963 Eigenvalues --- 0.29348 0.29883 0.30357 0.31507 0.32060 Eigenvalues --- 0.32788 0.33412 0.33849 0.34490 0.34721 Eigenvalues --- 0.35005 0.35187 0.35237 0.35367 0.35430 Eigenvalues --- 0.35445 0.35551 0.35724 0.35942 0.36039 Eigenvalues --- 0.36247 0.36713 0.38577 0.40254 0.41392 Eigenvalues --- 0.42034 0.43127 0.44538 0.45904 0.46352 Eigenvalues --- 0.47217 0.47633 0.48328 0.49469 0.49598 Eigenvalues --- 0.50075 0.51827 0.52089 0.52402 0.53366 Eigenvalues --- 0.54399 0.55909 0.56724 0.59311 0.60244 Eigenvalues --- 0.63454 0.65947 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.87001217D-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: 0.72032 0.27968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53574 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.837342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649333 5.299962 7.297984 2 9 0 -1.111959 7.918968 3.843802 3 9 0 3.888043 9.620490 3.884655 4 8 0 3.115842 5.624278 4.903880 5 1 0 3.257166 5.387580 3.965600 6 7 0 5.254041 7.458890 0.949443 7 7 0 4.347848 6.054540 2.457149 8 7 0 4.950358 7.089370 3.081346 9 7 0 2.054710 7.542584 8.479395 10 7 0 -0.391014 9.414512 15.446067 11 6 0 4.553217 6.322052 1.180098 12 6 0 5.482168 7.915855 2.169096 13 6 0 4.939612 7.173862 4.533803 14 6 0 3.540219 6.926819 5.063336 15 6 0 2.419408 8.004966 4.927820 16 6 0 1.063707 7.508211 4.596268 17 6 0 0.116933 8.358447 4.155656 18 6 0 0.344859 9.789829 4.256466 19 6 0 1.632331 10.179302 4.202627 20 6 0 2.658064 9.344000 4.365627 21 6 0 3.076206 7.577521 6.296755 22 6 0 2.297353 6.917388 7.365219 23 6 0 1.011246 5.521766 8.873270 24 6 0 1.324734 6.764752 9.351566 25 6 0 0.953772 7.318430 10.667681 26 6 0 0.291742 6.537789 11.624936 27 6 0 -0.057318 7.072000 12.854869 28 6 0 0.257900 8.405325 13.143983 29 6 0 0.922087 9.194938 12.199199 30 6 0 1.265487 8.649985 10.971003 31 6 0 -0.101587 8.964291 14.419136 32 1 0 4.184430 5.675258 0.397269 33 1 0 6.010464 8.819355 2.437037 34 1 0 0.834940 6.457423 4.724295 35 1 0 -0.487057 10.425610 4.554363 36 1 0 3.703359 8.371761 6.689411 37 1 0 0.448349 4.732516 9.349600 38 1 0 0.048585 5.501924 11.415337 39 1 0 -0.569184 6.464395 13.592440 40 1 0 1.163852 10.226387 12.429870 41 1 0 1.779334 9.252118 10.231355 42 1 0 5.326225 8.148713 4.819824 43 1 0 5.585194 6.391839 4.942461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139581 0.000000 3 F 5.943870 5.281748 0.000000 4 O 2.826227 4.925817 4.195811 0.000000 5 H 3.701024 5.050941 4.280430 0.977941 0.000000 6 N 7.613072 7.008205 3.892805 4.855438 4.168338 7 N 5.593305 5.933666 3.868487 2.772988 1.977334 8 N 5.646130 6.166138 2.860137 2.972134 2.558300 9 N 2.566986 5.626560 5.365673 4.194068 5.144345 10 N 9.353277 11.720450 12.329599 11.738893 12.701437 11 C 6.848776 6.460625 4.317033 4.052097 3.211232 12 C 6.916575 6.803466 2.896577 4.281340 3.817098 13 C 4.688084 6.136187 2.741018 2.421633 2.518786 14 C 3.348994 4.910640 2.960765 1.379180 1.911649 15 C 3.678007 3.695002 2.419711 2.480579 2.911772 16 C 3.538161 2.338471 3.597915 2.802693 3.115458 17 C 4.645083 1.341853 3.985908 4.126618 4.327035 18 C 5.577758 2.406809 3.566662 5.044731 5.286391 19 C 5.778363 3.573372 2.345552 4.841571 5.065261 20 C 5.096125 4.063999 1.349307 3.786240 4.021468 21 C 2.868049 4.865623 3.263591 2.399340 3.203572 22 C 1.743707 5.002694 4.685231 2.898318 3.849540 23 C 1.714024 5.962392 7.068365 4.493983 5.398832 24 C 2.543261 6.132304 6.679290 4.928556 5.885535 25 C 3.989095 7.154943 7.740728 6.384833 7.345181 26 C 4.700828 8.026461 9.074600 7.347287 8.293500 27 C 6.077150 9.112022 10.125484 8.682342 9.635464 28 C 6.764250 9.413098 10.019468 9.154308 10.116575 29 C 6.302511 8.693567 8.837966 8.413314 9.367002 30 C 4.986087 7.548750 7.618137 7.027709 7.980334 31 C 8.197795 10.674794 11.283751 10.585255 11.547748 32 H 7.361211 6.705562 5.273951 4.631849 3.698049 33 H 7.418517 7.315640 2.691112 4.967160 4.657707 34 H 2.937145 2.588783 4.475649 2.434933 2.754516 35 H 6.193858 2.679300 4.498692 6.012972 6.304569 36 H 3.745041 5.611577 3.075726 3.328958 4.064919 37 H 2.444072 6.549950 8.098729 5.260721 6.107865 38 H 4.422192 8.032254 9.402936 7.198757 8.112129 39 H 6.774799 9.871491 11.138622 9.475035 10.415207 40 H 7.130330 9.177366 8.989385 9.034943 9.971955 41 H 4.923525 7.137064 6.697981 6.582512 7.508550 42 H 5.270313 6.515797 2.260318 3.356432 3.554513 43 H 4.715049 6.956366 3.797823 2.586182 2.717078 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184898 1.350375 0.000000 9 N 8.181865 6.613638 6.142404 0.000000 10 N 15.679388 14.228781 13.668316 7.617098 0.000000 11 C 1.355270 1.320832 2.088358 7.811016 15.411897 12 C 1.322276 2.198669 1.340931 7.190736 14.595143 13 C 3.609397 2.432192 1.454952 4.901665 12.349639 14 C 4.488252 2.864498 2.437868 3.775628 11.377359 15 C 4.915367 3.691512 3.263969 3.600068 10.978105 16 C 5.555238 4.180260 4.192431 4.007735 11.111630 17 C 6.122000 5.108185 5.111428 4.807841 11.351064 18 C 6.361584 5.763146 5.466627 5.080043 11.220051 19 C 5.576794 5.237784 4.670573 5.041967 11.449619 20 C 4.686476 4.161515 3.462275 4.531250 11.492519 21 C 5.775014 4.321935 3.753611 2.410103 9.955202 22 C 7.085014 5.388710 5.041784 1.300436 8.874854 23 C 9.194607 7.251440 7.177769 2.308172 7.766689 24 C 9.301450 7.561522 7.250255 1.377886 6.863523 25 C 10.628086 8.973852 8.577742 2.459858 5.388411 26 C 11.808429 10.036625 9.746788 3.743273 4.831432 27 C 13.042216 11.338135 10.981752 4.881279 3.508992 28 C 13.212267 11.681708 11.180679 5.072596 2.595985 29 C 12.179356 10.793771 10.188014 4.224932 3.509216 30 C 10.851679 9.419289 8.846495 2.838541 4.832669 31 C 14.573319 13.090197 12.553205 6.476989 1.158039 32 H 2.151815 2.100872 3.128998 8.564075 16.167344 33 H 2.153132 3.226282 2.128804 7.334046 14.510961 34 H 5.897534 4.200333 4.476082 4.094654 11.189447 35 H 7.399803 6.846960 6.547195 5.493477 10.938956 36 H 6.015412 4.867949 4.027117 2.570919 9.722666 37 H 10.054374 8.028682 8.069316 3.351736 7.732563 38 H 11.851643 9.951793 9.798101 4.099828 5.634570 39 H 13.955084 12.179487 11.888610 5.847268 3.488676 40 H 12.497556 11.269309 10.562832 4.858259 3.489153 41 H 10.071899 8.789769 8.115140 2.463270 5.650664 42 H 3.932037 3.305301 2.070214 4.945975 12.132853 43 H 4.146379 2.796707 2.086460 5.128200 12.457020 11 12 13 14 15 11 C 0.000000 12 C 2.093149 0.000000 13 C 3.481697 2.537077 0.000000 14 C 4.058503 3.622980 1.516488 0.000000 15 C 4.629337 4.122984 2.682800 1.561084 0.000000 16 C 5.025323 5.057681 3.890801 2.586365 1.481424 17 C 5.716770 5.738297 4.980409 3.819991 2.454093 18 C 6.260974 5.853276 5.294522 4.365569 2.817837 19 C 5.704877 4.907105 4.481122 3.867751 2.423454 20 C 4.782402 3.852260 3.153291 2.666038 1.471743 21 C 5.471557 4.789644 2.596771 1.469708 1.577364 22 C 6.610527 6.175733 3.881267 2.616003 2.671823 23 C 8.507109 8.406352 6.082142 4.783877 4.869885 24 C 8.797271 8.378375 6.037016 4.829447 4.722920 25 C 10.196225 9.648276 7.316576 6.184800 5.963675 26 C 11.282789 10.874396 8.502437 7.332021 7.178504 27 C 12.574567 12.065809 9.706690 8.583201 8.357195 28 C 12.881161 12.164732 9.877759 8.846268 8.505159 29 C 11.952371 11.092041 8.887269 7.932183 7.518707 30 C 10.587268 9.787385 7.557491 6.560810 6.186084 31 C 14.280082 13.503371 11.240068 10.244268 9.867157 32 H 1.080356 3.137477 4.463970 4.873766 5.391543 33 H 3.152774 1.080371 2.872421 4.072008 4.445550 34 H 5.138603 5.500254 4.171080 2.766554 2.224152 35 H 7.323197 6.900725 6.326375 5.359062 3.800858 36 H 5.939368 4.879063 2.758610 2.181419 2.210491 37 H 9.279942 9.329127 7.023070 5.722472 5.843470 38 H 11.212691 10.992900 8.606569 7.387134 7.346693 39 H 13.428533 13.008397 10.625869 9.478747 9.294121 40 H 12.380993 11.369692 9.269420 8.414279 7.924133 41 H 9.909841 8.971989 6.838757 5.934319 5.485668 42 H 4.145097 2.665501 1.087020 2.177646 2.912373 43 H 3.901951 3.166195 1.093314 2.117248 3.553111 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452916 0.000000 19 C 2.759169 2.369420 1.346170 0.000000 20 C 2.442395 2.733633 2.358304 1.332826 0.000000 21 C 2.635643 3.735164 4.064154 3.638600 2.650386 22 C 3.088372 4.139103 4.661276 4.591767 3.875063 23 C 4.716085 5.576956 6.322603 6.625202 6.135171 24 C 4.820137 5.567417 6.005938 6.185899 5.769738 25 C 6.075373 6.647436 6.897990 7.102250 6.835454 26 C 7.137213 7.689961 8.054374 8.375468 8.134609 27 C 8.345745 8.795545 9.026676 9.347274 9.197962 28 C 8.632356 8.989555 8.995131 9.218672 9.148849 29 C 7.789073 8.126904 7.985869 8.088176 8.025004 30 C 6.479321 6.917595 6.872540 6.948691 6.786156 31 C 9.998340 10.283667 10.205914 10.433589 10.432300 32 H 5.543485 6.153821 6.823885 6.424980 5.615810 33 H 5.554438 6.156281 6.029198 4.912719 3.902986 34 H 1.082996 2.110161 3.400585 3.841921 3.432893 35 H 3.304216 2.190190 1.088597 2.162451 3.331259 36 H 3.477747 4.391189 4.382883 3.706812 2.727244 37 H 5.538710 6.343049 7.178241 7.586872 7.140631 38 H 7.180206 7.801754 8.350051 8.741242 8.442117 39 H 9.202553 9.649408 9.952608 10.335173 10.190257 40 H 8.292396 8.546804 8.225927 8.240705 8.248836 41 H 5.942014 6.362101 6.168156 6.101380 5.931894 42 H 4.316165 5.255648 5.274908 4.260173 2.958731 43 H 4.670116 5.864170 6.283155 5.524251 4.197152 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889553 2.424056 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865886 3.587799 2.539924 1.475239 0.000000 26 C 6.101130 4.723532 3.020207 2.507348 1.401435 27 C 7.285835 5.975335 4.404337 3.778571 2.422152 28 C 7.450681 6.306143 5.207824 4.267556 2.792427 29 C 6.488075 5.517785 4.956001 3.765228 2.422361 30 C 5.126156 4.131382 3.775033 2.485998 1.400789 31 C 8.831454 7.726737 6.621632 5.705491 4.230373 32 H 6.296880 7.325044 9.051809 9.462785 10.891213 33 H 5.004942 6.456908 8.791551 8.601638 9.775808 34 H 2.958129 3.053637 4.256822 4.663260 6.006604 35 H 4.883071 5.287860 6.704144 6.300605 7.007368 36 H 1.085502 2.132785 4.487670 3.915023 4.949380 37 H 4.931486 3.482851 1.080120 2.213151 2.946140 38 H 6.298768 4.843960 2.718311 2.735405 2.162880 39 H 8.231339 6.870263 5.065262 4.654261 3.406316 40 H 6.949006 6.155078 5.899674 4.635165 3.406708 41 H 4.468470 3.732833 4.043499 2.677252 2.147343 42 H 2.751395 4.143582 6.476907 6.201933 7.348820 43 H 3.087876 4.117750 6.093381 6.142540 7.422047 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400252 0.000000 29 C 2.790619 2.428169 1.399018 0.000000 30 C 2.416025 2.790843 2.407682 1.386854 0.000000 31 C 3.721582 2.455536 1.437946 2.455448 3.722540 32 H 11.914591 13.233862 13.614317 12.740353 11.365433 33 H 11.060145 12.182055 12.161502 11.015102 9.765863 34 H 6.922454 8.202442 8.661319 7.960891 6.634309 35 H 8.106459 8.962688 8.855399 7.870436 6.884586 36 H 6.273913 7.337911 7.316681 6.226625 4.934841 37 H 2.908727 4.244502 5.284235 5.315812 4.317780 38 H 1.084470 2.132746 3.385523 3.875023 3.404199 39 H 2.148873 1.084067 2.156940 3.408940 3.874888 40 H 3.874822 3.409111 2.155684 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083367 42 H 8.616881 9.731588 9.749123 8.657148 7.387684 43 H 8.526277 9.742010 9.984947 9.069850 7.752574 31 32 33 34 35 31 C 0.000000 32 H 15.026657 0.000000 33 H 13.451724 4.168980 0.000000 34 H 10.057406 5.527569 6.131585 0.000000 35 H 9.979869 7.853029 7.020036 4.186055 0.000000 36 H 8.635818 6.862478 4.858576 3.969156 5.131891 37 H 6.626503 9.746348 9.768465 4.951586 7.502040 38 H 4.586213 11.770008 11.276490 6.804511 8.461830 39 H 2.674239 14.047495 13.163610 8.978620 9.868374 40 H 2.674210 13.214392 11.194915 8.584239 8.049149 41 H 4.599807 10.737209 8.879253 6.247392 6.224295 42 H 11.057717 5.194291 2.568193 4.800129 6.248918 43 H 11.347438 4.809823 3.514376 4.755714 7.300285 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627799 2.240328 0.000000 39 H 8.339333 4.694302 2.459221 0.000000 40 H 6.545350 6.338977 4.959199 4.302042 0.000000 41 H 4.125805 4.793310 4.296658 4.958209 2.482235 42 H 2.485720 7.482176 8.852106 10.702877 8.919355 43 H 3.242411 6.968745 8.564118 10.616204 9.503332 41 42 43 41 H 0.000000 42 H 6.563734 0.000000 43 H 7.116050 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278179 0.0637799 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4428578419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000059 0.000036 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2100 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 -0.000000069 -0.000001299 2 9 0.000000676 0.000001761 0.000000145 3 9 0.000000303 0.000001687 0.000000803 4 8 0.000000353 0.000001187 -0.000000316 5 1 0.000000079 0.000001044 -0.000001135 6 7 0.000000237 0.000002324 -0.000000120 7 7 -0.000000058 0.000002039 -0.000000518 8 7 0.000000330 0.000000637 0.000000928 9 7 0.000001024 -0.000000863 -0.000000092 10 7 -0.000000787 -0.000002620 0.000000481 11 6 0.000001646 0.000003431 -0.000000392 12 6 0.000000186 0.000001797 -0.000000948 13 6 0.000000438 0.000000902 0.000000253 14 6 -0.000000808 0.000000376 0.000000696 15 6 0.000000457 0.000001803 0.000000536 16 6 0.000000229 0.000001147 -0.000000337 17 6 0.000000260 0.000001031 -0.000000561 18 6 -0.000000278 0.000001449 0.000001146 19 6 -0.000000667 0.000001692 0.000000687 20 6 0.000000388 -0.000000565 0.000001345 21 6 0.000000339 0.000000595 -0.000000127 22 6 -0.000000040 -0.000000641 -0.000000017 23 6 0.000000471 -0.000001099 -0.000001014 24 6 -0.000000965 -0.000000742 -0.000000763 25 6 -0.000000243 -0.000001844 -0.000000252 26 6 -0.000000468 -0.000001891 -0.000000260 27 6 -0.000000332 -0.000003723 -0.000000536 28 6 -0.000000485 -0.000000825 0.000000075 29 6 -0.000000058 -0.000002467 -0.000000017 30 6 -0.000000056 -0.000001110 0.000000385 31 6 -0.000000530 -0.000004999 0.000001233 32 1 0.000000395 0.000002793 -0.000000558 33 1 0.000000612 0.000001844 0.000000689 34 1 0.000000016 0.000001232 -0.000000739 35 1 0.000000473 0.000000787 0.000001245 36 1 -0.000000595 0.000000025 0.000000395 37 1 -0.000000216 -0.000000399 -0.000001022 38 1 -0.000000703 -0.000002341 -0.000001262 39 1 -0.000000727 -0.000002756 -0.000000698 40 1 -0.000000375 -0.000002222 0.000001082 41 1 -0.000000586 -0.000001721 0.000000942 42 1 0.000000274 0.000000676 0.000000401 43 1 -0.000000107 0.000000638 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001864 RMS 0.000000400 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= 1.32D-10 DEPred=-3.84D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00051 0.00190 0.00264 0.00321 0.00600 Eigenvalues --- 0.00790 0.01023 0.01445 0.01627 0.01706 Eigenvalues --- 0.01764 0.01839 0.01924 0.01964 0.02033 Eigenvalues --- 0.02082 0.02121 0.02144 0.02160 0.02167 Eigenvalues --- 0.02193 0.02202 0.02207 0.02236 0.02311 Eigenvalues --- 0.02506 0.02566 0.02593 0.02761 0.02874 Eigenvalues --- 0.03093 0.03380 0.03786 0.04893 0.05178 Eigenvalues --- 0.05487 0.05691 0.06303 0.06395 0.07220 Eigenvalues --- 0.07326 0.07760 0.08935 0.10068 0.10814 Eigenvalues --- 0.11656 0.12620 0.13251 0.14951 0.15173 Eigenvalues --- 0.15402 0.15758 0.15929 0.15959 0.15992 Eigenvalues --- 0.16115 0.17186 0.17365 0.18201 0.19752 Eigenvalues --- 0.21351 0.21833 0.22069 0.22585 0.22820 Eigenvalues --- 0.23481 0.23921 0.24064 0.24130 0.24316 Eigenvalues --- 0.24719 0.25361 0.25640 0.27775 0.27931 Eigenvalues --- 0.29344 0.29938 0.30526 0.31500 0.32106 Eigenvalues --- 0.32699 0.32976 0.34160 0.34397 0.34825 Eigenvalues --- 0.35001 0.35215 0.35258 0.35414 0.35420 Eigenvalues --- 0.35451 0.35556 0.35721 0.35918 0.36060 Eigenvalues --- 0.36092 0.36364 0.37351 0.38926 0.42049 Eigenvalues --- 0.42598 0.43740 0.45479 0.45860 0.46282 Eigenvalues --- 0.46799 0.48042 0.48565 0.48852 0.49089 Eigenvalues --- 0.50639 0.51219 0.52041 0.52478 0.53875 Eigenvalues --- 0.54354 0.55971 0.56787 0.59254 0.60685 Eigenvalues --- 0.63623 0.65306 1.29167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.47889495D-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= 5.13272925D-04 Quartic linear search produced a step of -0.83764. Iteration 1 RMS(Cart)= 0.00008482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06607 R21 2.95002 0.00000 -0.00001 -0.00001 -0.00001 2.95001 R22 2.77735 -0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00001 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74561 -0.00000 0.00000 0.00000 0.00001 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00001 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 0.00000 0.00001 0.00001 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00001 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00001 1.97950 A22 2.00568 -0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00000 0.00001 2.11732 A25 2.10861 0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 0.00000 0.00000 0.00001 2.03184 A27 2.14730 0.00000 0.00000 -0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00001 1.94764 A29 2.07649 0.00000 -0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A31 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 0.00000 2.07425 A36 2.08177 0.00000 -0.00000 -0.00000 -0.00000 2.08176 A37 2.01783 -0.00000 -0.00001 -0.00000 -0.00001 2.01782 A38 2.06517 0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18079 0.00000 0.00000 0.00000 0.00001 2.18079 A40 2.15295 0.00000 0.00001 0.00000 0.00001 2.15296 A41 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 A42 2.12883 -0.00000 0.00000 0.00000 0.00001 2.12883 A43 2.08532 -0.00000 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2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14167 0.00000 0.00002 0.00000 0.00002 3.14169 A77 3.14165 -0.00000 -0.00001 0.00001 -0.00001 3.14164 D1 0.00857 0.00000 -0.00000 0.00000 0.00000 0.00858 D2 3.13760 0.00000 0.00001 0.00000 0.00001 3.13761 D3 -0.00896 0.00000 0.00001 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0.00002 -2.98056 D22 1.22564 0.00000 0.00001 0.00001 0.00002 1.22567 D23 2.30623 0.00000 0.00003 0.00001 0.00004 2.30627 D24 0.15289 -0.00000 0.00002 0.00002 0.00004 0.15293 D25 -1.92407 0.00000 0.00002 0.00001 0.00004 -1.92403 D26 -0.00562 -0.00000 -0.00001 -0.00000 -0.00001 -0.00562 D27 -3.13539 -0.00000 -0.00001 -0.00000 -0.00001 -3.13540 D28 -0.00158 0.00000 0.00001 0.00000 0.00001 -0.00157 D29 -3.13793 0.00000 0.00002 -0.00001 0.00001 -3.13792 D30 1.20810 -0.00000 -0.00001 -0.00000 -0.00001 1.20809 D31 -1.29142 -0.00000 -0.00001 -0.00000 -0.00002 -1.29144 D32 -2.59553 -0.00000 -0.00001 -0.00001 -0.00002 -2.59555 D33 -2.96605 0.00000 -0.00000 -0.00000 -0.00001 -2.96606 D34 0.81761 0.00000 -0.00001 -0.00000 -0.00001 0.81760 D35 -0.48649 0.00000 -0.00001 -0.00001 -0.00002 -0.48650 D36 -0.86381 0.00000 -0.00000 -0.00000 -0.00001 -0.86381 D37 2.91986 -0.00000 -0.00001 -0.00000 -0.00001 2.91985 D38 1.61576 -0.00000 -0.00001 -0.00001 -0.00002 1.61574 D39 -0.03983 -0.00000 0.00000 0.00001 0.00001 -0.03982 D40 -2.56005 -0.00000 -0.00000 0.00000 -0.00000 -2.56005 D41 2.45083 -0.00000 0.00001 0.00001 0.00001 2.45084 D42 -0.06940 -0.00000 0.00000 0.00000 0.00000 -0.06940 D43 0.07408 0.00000 -0.00000 -0.00001 -0.00001 0.07406 D44 2.66964 0.00000 0.00000 0.00000 0.00000 2.66964 D45 -2.39757 0.00000 0.00001 -0.00001 -0.00000 -2.39757 D46 0.19799 0.00000 0.00001 0.00001 0.00002 0.19800 D47 -2.86954 -0.00000 -0.00003 -0.00001 -0.00004 -2.86958 D48 0.28716 -0.00000 -0.00002 -0.00001 -0.00004 0.28712 D49 -0.28053 -0.00000 -0.00002 -0.00001 -0.00003 -0.28055 D50 2.87617 -0.00000 -0.00002 -0.00001 -0.00003 2.87614 D51 2.30016 -0.00000 -0.00003 -0.00001 -0.00004 2.30012 D52 -0.82633 -0.00000 -0.00003 -0.00002 -0.00004 -0.82637 D53 0.06113 -0.00000 0.00004 0.00001 0.00005 0.06118 D54 3.06598 -0.00000 0.00003 0.00001 0.00004 3.06602 D55 -2.48522 0.00000 0.00003 0.00000 0.00003 -2.48519 D56 0.51963 0.00000 0.00002 0.00000 0.00002 0.51966 D57 1.22827 0.00000 0.00004 0.00001 0.00005 1.22832 D58 -2.05007 0.00000 0.00003 0.00001 0.00004 -2.05003 D59 -0.20681 0.00000 0.00001 -0.00000 0.00001 -0.20680 D60 -2.55870 0.00000 0.00001 0.00000 0.00002 -2.55868 D61 2.32188 -0.00000 -0.00000 -0.00001 -0.00001 2.32187 D62 -0.03001 -0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 0.00001 -0.00000 0.00000 3.13388 D64 -0.21012 -0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91627 -0.00000 -0.00000 0.00000 0.00000 2.91627 D67 -2.83404 -0.00000 0.00001 0.00001 0.00002 -2.83402 D68 0.50736 -0.00000 0.00001 0.00002 0.00003 0.50740 D69 0.50583 0.00000 0.00001 0.00001 0.00002 0.50586 D70 -2.43595 0.00000 0.00002 0.00001 0.00003 -2.43592 D71 -0.27010 -0.00000 -0.00001 -0.00002 -0.00003 -0.27012 D72 2.65669 -0.00000 -0.00002 -0.00002 -0.00004 2.65665 D73 2.74737 0.00000 -0.00002 0.00001 -0.00001 2.74736 D74 -0.25194 -0.00000 -0.00001 0.00001 0.00000 -0.25194 D75 -0.11180 0.00000 0.00001 0.00002 0.00003 -0.11176 D76 3.01653 0.00000 0.00002 0.00002 0.00004 3.01657 D77 1.20784 0.00000 0.00001 0.00001 0.00002 1.20787 D78 -1.94702 0.00000 0.00002 0.00001 0.00003 -1.94699 D79 -2.72921 -0.00000 0.00001 0.00001 0.00001 -2.72919 D80 0.39912 0.00000 0.00001 0.00001 0.00002 0.39914 D81 0.00799 -0.00000 -0.00001 0.00000 -0.00001 0.00798 D82 -3.13930 -0.00000 -0.00002 0.00001 -0.00001 -3.13931 D83 -3.13310 -0.00000 -0.00000 -0.00001 -0.00001 -3.13311 D84 0.00279 -0.00000 -0.00001 -0.00000 -0.00001 0.00278 D85 -3.06487 -0.00000 -0.00002 -0.00009 -0.00012 -3.06499 D86 0.07805 0.00000 -0.00002 -0.00010 -0.00011 0.07794 D87 0.08267 -0.00000 -0.00002 -0.00011 -0.00013 0.08254 D88 -3.05760 0.00000 -0.00001 -0.00011 -0.00012 -3.05771 D89 -3.13571 0.00000 0.00001 -0.00001 -0.00000 -3.13571 D90 0.01119 0.00000 -0.00000 -0.00001 -0.00001 0.01117 D91 0.00456 -0.00000 -0.00000 -0.00001 -0.00001 0.00455 D92 -3.13173 -0.00000 -0.00001 -0.00001 -0.00002 -3.13175 D93 3.13675 -0.00000 -0.00001 0.00001 0.00000 3.13676 D94 -0.00377 -0.00000 -0.00000 0.00001 0.00000 -0.00377 D95 -0.00354 0.00000 0.00000 0.00001 0.00001 -0.00353 D96 3.13912 0.00000 0.00001 0.00000 0.00001 3.13913 D97 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00001 0.00000 -0.00000 -3.14138 D99 3.13404 0.00000 0.00001 0.00000 0.00001 3.13406 D100 -0.00501 0.00000 0.00000 0.00000 0.00001 -0.00500 D101 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00001 0.00000 -0.00000 -3.14108 D103 3.13808 0.00000 0.00001 0.00000 0.00001 3.13809 D104 -0.00202 0.00000 0.00000 0.00000 0.00001 -0.00201 D105 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D106 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 -0.00001 0.00000 -0.00000 3.14082 D111 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.648299D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649423 5.299927 7.298007 2 9 0 -1.112003 7.918940 3.843947 3 9 0 3.887975 9.620497 3.884592 4 8 0 3.115875 5.624280 4.903863 5 1 0 3.257172 5.387592 3.965577 6 7 0 5.254075 7.458879 0.949400 7 7 0 4.347845 6.054559 2.457113 8 7 0 4.950365 7.089385 3.081308 9 7 0 2.054740 7.542575 8.479391 10 7 0 -0.391090 9.414579 15.446006 11 6 0 4.553232 6.322056 1.180062 12 6 0 5.482196 7.915850 2.169052 13 6 0 4.939619 7.173886 4.533767 14 6 0 3.540234 6.926828 5.063317 15 6 0 2.419408 8.004953 4.927828 16 6 0 1.063699 7.508187 4.596310 17 6 0 0.116895 8.358423 4.155765 18 6 0 0.344809 9.789807 4.256614 19 6 0 1.632275 10.179284 4.202708 20 6 0 2.658028 9.343995 4.365639 21 6 0 3.076236 7.577516 6.296751 22 6 0 2.297402 6.917370 7.365224 23 6 0 1.011324 5.521739 8.873288 24 6 0 1.324772 6.764741 9.351567 25 6 0 0.953782 7.318428 10.667670 26 6 0 0.291633 6.537829 11.624878 27 6 0 -0.057449 7.072051 12.854800 28 6 0 0.257862 8.405347 13.143951 29 6 0 0.922163 9.194920 12.199212 30 6 0 1.265584 8.649954 10.971027 31 6 0 -0.101648 8.964325 14.419094 32 1 0 4.184443 5.675259 0.397236 33 1 0 6.010507 8.819345 2.436987 34 1 0 0.834953 6.457390 4.724310 35 1 0 -0.487091 10.425567 4.554596 36 1 0 3.703379 8.371766 6.689400 37 1 0 0.448451 4.732482 9.349634 38 1 0 0.048389 5.501990 11.415248 39 1 0 -0.569410 6.464480 13.592334 40 1 0 1.163997 10.226346 12.429910 41 1 0 1.779515 9.252057 10.231413 42 1 0 5.326221 8.148745 4.819778 43 1 0 5.585212 6.391872 4.942423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139576 0.000000 3 F 5.943891 5.281736 0.000000 4 O 2.826236 4.925834 4.195808 0.000000 5 H 3.701032 5.050961 4.280415 0.977940 0.000000 6 N 7.613107 7.008353 3.892836 4.855454 4.168354 7 N 5.593319 5.933732 3.868474 2.772991 1.977341 8 N 5.646143 6.166205 2.860151 2.972136 2.558306 9 N 2.566987 5.626478 5.365695 4.194075 5.144348 10 N 9.353285 11.720257 12.329602 11.738907 12.701445 11 C 6.848804 6.460744 4.317032 4.052108 3.211244 12 C 6.916603 6.803584 2.896626 4.281351 3.817109 13 C 4.688085 6.136211 2.741037 2.421630 2.518791 14 C 3.349002 4.910647 2.960772 1.379180 1.911650 15 C 3.678015 3.695005 2.419713 2.480574 2.911762 16 C 3.538171 2.338471 3.597907 2.802699 3.115457 17 C 4.645076 1.341852 3.985901 4.126629 4.327048 18 C 5.577734 2.406811 3.566664 5.044736 5.286403 19 C 5.778348 3.573363 2.345555 4.841566 5.065258 20 C 5.096132 4.063998 1.349307 3.786237 4.021461 21 C 2.868053 4.865611 3.263617 2.399342 3.203573 22 C 1.743708 5.002657 4.685255 2.898323 3.849543 23 C 1.714024 5.962328 7.068381 4.493993 5.398838 24 C 2.543263 6.132204 6.679309 4.928567 5.885542 25 C 3.989097 7.154808 7.740747 6.384846 7.345188 26 C 4.700830 8.026241 9.074609 7.347309 8.293513 27 C 6.077152 9.111794 10.125492 8.682363 9.635476 28 C 6.764254 9.412928 10.019483 9.154323 10.116584 29 C 6.302514 8.693470 8.837990 8.413320 9.367004 30 C 4.986090 7.548680 7.618165 7.027714 7.980336 31 C 8.197801 10.674614 11.283766 10.585271 11.547758 32 H 7.361240 6.705689 5.273940 4.631860 3.698059 33 H 7.418550 7.315765 2.691198 4.967174 4.657721 34 H 2.937176 2.588785 4.475635 2.434937 2.754503 35 H 6.193803 2.679313 4.498694 6.012962 6.304573 36 H 3.745042 5.611556 3.075768 3.328961 4.064924 37 H 2.444074 6.549895 8.098746 5.260735 6.107876 38 H 4.422195 8.031983 9.402941 7.198788 8.112150 39 H 6.774803 9.871216 11.138625 9.475061 10.415223 40 H 7.130335 9.177312 8.989414 9.034944 9.971953 41 H 4.923527 7.137072 6.698021 6.582507 7.508545 42 H 5.270316 6.515811 2.260349 3.356430 3.554516 43 H 4.715035 6.956384 3.797846 2.586177 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184902 1.350375 0.000000 9 N 8.181901 6.613649 6.142420 0.000000 10 N 15.679420 14.228794 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088359 7.811039 15.411917 12 C 1.322275 2.198667 1.340934 7.190770 14.595177 13 C 3.609402 2.432196 1.454954 4.901674 12.349661 14 C 4.488279 2.864505 2.437879 3.775632 11.377365 15 C 4.915427 3.691523 3.263993 3.600052 10.978069 16 C 5.555325 4.180289 4.192469 4.007700 11.111554 17 C 6.122137 5.108243 5.111491 4.807764 11.350906 18 C 6.361743 5.763209 5.466696 5.079937 11.219841 19 C 5.576921 5.237823 4.670625 5.041897 11.449477 20 C 4.686556 4.161531 3.462309 4.531228 11.492460 21 C 5.775051 4.321945 3.753625 2.410102 9.955201 22 C 7.085050 5.388721 5.041799 1.300436 8.874857 23 C 9.194642 7.251453 7.177784 2.308170 7.766698 24 C 9.301487 7.561536 7.250273 1.377886 6.863528 25 C 10.628124 8.973867 8.577764 2.459861 5.388415 26 C 11.808471 10.036649 9.746824 3.743280 4.831441 27 C 13.042257 11.338157 10.981787 4.881285 3.509003 28 C 13.212305 11.681724 11.180703 5.072600 2.595986 29 C 12.179391 10.793779 10.188025 4.224931 3.509210 30 C 10.851715 9.419296 8.846505 2.838539 4.832666 31 C 14.573359 13.090215 12.553232 6.476994 1.158039 32 H 2.151813 2.100872 3.128998 8.564096 16.167359 33 H 2.153130 3.226281 2.128805 7.334090 14.511007 34 H 5.897589 4.200341 4.476101 4.094648 11.189411 35 H 7.399977 6.847025 6.547260 5.493320 10.938653 36 H 6.015448 4.867960 4.027133 2.570921 9.722669 37 H 10.054411 8.028699 8.069332 3.351732 7.732568 38 H 11.851690 9.951826 9.798150 4.099840 5.634582 39 H 13.955127 12.179515 11.888653 5.847276 3.488694 40 H 12.497588 11.269311 10.562834 4.858256 3.489140 41 H 10.071931 8.789769 8.115136 2.463261 5.650657 42 H 3.932040 3.305302 2.070215 4.945988 12.132877 43 H 4.146371 2.796717 2.086458 5.128205 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481701 2.537081 0.000000 14 C 4.058520 3.623004 1.516489 0.000000 15 C 4.629374 4.123041 2.682801 1.561077 0.000000 16 C 5.025386 5.057756 3.890813 2.586368 1.481428 17 C 5.716877 5.738411 4.980429 3.819995 2.454096 18 C 6.261094 5.853408 5.294538 4.365565 2.817834 19 C 5.704962 4.907218 4.481132 3.867742 2.423447 20 C 4.782449 3.852340 3.153300 2.666034 1.471743 21 C 5.471581 4.789678 2.596772 1.469710 1.577363 22 C 6.610552 6.175766 3.881271 2.616007 2.671819 23 C 8.507134 8.406381 6.082148 4.783882 4.869877 24 C 8.797296 8.378410 6.037029 4.829454 4.722904 25 C 10.196250 9.648315 7.316595 6.184809 5.963653 26 C 11.282817 10.874444 8.502482 7.332039 7.178464 27 C 12.574593 12.065857 9.706733 8.583217 8.357153 28 C 12.881186 12.164773 9.877784 8.846277 8.505132 29 C 11.952392 11.092071 8.887271 7.932183 7.518696 30 C 10.587291 9.787415 7.557488 6.560810 6.186080 31 C 14.280107 13.503413 11.240095 10.244279 9.867129 32 H 1.080356 3.137474 4.463973 4.873782 5.391576 33 H 3.152770 1.080372 2.872424 4.072037 4.445618 34 H 5.138638 5.500302 4.171085 2.766557 2.224155 35 H 7.323329 6.900862 6.326377 5.359041 3.800843 36 H 5.939391 4.879098 2.758615 2.181423 2.210491 37 H 9.279972 9.329158 7.023077 5.722480 5.843466 38 H 11.212722 10.992958 8.606634 7.387162 7.346643 39 H 13.428560 13.008451 10.625926 9.478769 9.294070 40 H 12.381012 11.369716 9.269407 8.414274 7.924132 41 H 9.909862 8.972010 6.838729 5.934309 5.485684 42 H 4.145098 2.665505 1.087021 2.177646 2.912373 43 H 3.901951 3.166183 1.093315 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416193 1.452920 0.000000 19 C 2.759160 2.369412 1.346167 0.000000 20 C 2.442393 2.733634 2.358308 1.332826 0.000000 21 C 2.635643 3.735149 4.064122 3.638577 2.650385 22 C 3.088360 4.139066 4.661219 4.591730 3.875057 23 C 4.716063 5.576899 6.322525 6.625151 6.135158 24 C 4.820097 5.567329 6.005822 6.185824 5.769714 25 C 6.075319 6.647322 6.897840 7.102154 6.835421 26 C 7.137117 7.689782 8.054160 8.375328 8.134552 27 C 8.345648 8.795361 9.026451 9.347126 9.197902 28 C 8.632290 8.989415 8.994946 9.218552 9.148804 29 C 7.789045 8.126822 7.985743 8.088097 8.024981 30 C 6.479306 6.917534 6.872440 6.948630 6.786143 31 C 9.998272 10.283521 10.205721 10.433463 10.432254 32 H 5.543545 6.153930 6.824009 6.425062 5.615851 33 H 5.554523 6.156404 6.029343 4.912853 3.903085 34 H 1.082996 2.110160 3.400585 3.841911 3.432889 35 H 3.304209 2.190195 1.088596 2.162450 3.331257 36 H 3.477744 4.391168 4.382839 3.706782 2.727243 37 H 5.538696 6.343000 7.178170 7.586826 7.140622 38 H 7.180083 7.801538 8.349807 8.741081 8.442050 39 H 9.202435 9.649190 9.952349 10.335002 10.190184 40 H 8.292390 8.546756 8.225837 8.240652 8.248826 41 H 5.942041 6.362105 6.168125 6.101370 5.931908 42 H 4.316173 5.255659 5.274913 4.260177 2.958737 43 H 4.670122 5.864183 6.283162 5.524254 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889553 2.424054 0.000000 24 C 3.613881 2.216949 1.368231 0.000000 25 C 4.865889 3.587801 2.539924 1.475239 0.000000 26 C 6.101139 4.723538 3.020206 2.507350 1.401436 27 C 7.285842 5.975341 4.404337 3.778573 2.422153 28 C 7.450684 6.306147 5.207828 4.267559 2.792430 29 C 6.488072 5.517786 4.956005 3.765228 2.422363 30 C 5.126153 4.131381 3.775035 2.485997 1.400788 31 C 8.831458 7.726742 6.621637 5.705495 4.230377 32 H 6.296903 7.325068 9.051834 9.462808 10.891235 33 H 5.004984 6.456948 8.791587 8.601682 9.775857 34 H 2.958142 3.053647 4.256826 4.663250 6.006583 35 H 4.883011 5.287766 6.704019 6.300431 7.007147 36 H 1.085502 2.132787 4.487670 3.915027 4.949388 37 H 4.931487 3.482849 1.080119 2.213146 2.946132 38 H 6.298784 4.843971 2.718308 2.735411 2.162882 39 H 8.231350 6.870271 5.065262 4.654265 3.406317 40 H 6.949000 6.155077 5.899678 4.635165 3.406709 41 H 4.468460 3.732828 4.043500 2.677248 2.147341 42 H 2.751397 4.143589 6.476916 6.201949 7.348844 43 H 3.087866 4.117743 6.093380 6.142551 7.422069 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437947 2.455451 3.722542 32 H 11.914610 13.233880 13.614337 12.740374 11.365457 33 H 11.060207 12.182117 12.161554 11.015142 9.765901 34 H 6.922392 8.202382 8.661289 7.960894 6.634324 35 H 8.106158 8.962369 8.855127 7.870238 6.884421 36 H 6.273937 7.337932 7.316690 6.226619 4.934832 37 H 2.908711 4.244491 5.284232 5.315811 4.317778 38 H 1.084470 2.132746 3.385525 3.875024 3.404200 39 H 2.148874 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394491 3.874148 3.393409 2.147220 1.083366 42 H 8.616932 9.731637 9.749152 8.657151 7.387682 43 H 8.526340 9.742072 9.984979 9.069845 7.752560 31 32 33 34 35 31 C 0.000000 32 H 15.026678 0.000000 33 H 13.451779 4.168976 0.000000 34 H 10.057375 5.527602 6.131641 0.000000 35 H 9.979585 7.853171 7.020185 4.186052 0.000000 36 H 8.635828 6.862499 4.858619 3.969166 5.131815 37 H 6.626502 9.746379 9.768500 4.951597 7.501923 38 H 4.586215 11.770028 11.276563 6.804420 8.461495 39 H 2.674239 14.047512 13.163680 8.978538 9.868013 40 H 2.674212 13.214414 11.194946 8.584263 8.048997 41 H 4.599809 10.737234 8.879280 6.247442 6.224217 42 H 11.057749 5.194292 2.568199 4.800133 6.248907 43 H 11.347475 4.809825 3.514358 4.755715 7.300272 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627836 2.240302 0.000000 39 H 8.339362 4.694290 2.459221 0.000000 40 H 6.545333 6.338978 4.959200 4.302042 0.000000 41 H 4.125775 4.793309 4.296657 4.958207 2.482235 42 H 2.485727 7.482185 8.852178 10.702941 8.919341 43 H 3.242407 6.968744 8.564214 10.616289 9.503304 41 42 43 41 H 0.000000 42 H 6.563704 0.000000 43 H 7.115996 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278181 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4413372482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.004139 0.001804 -0.000692 Rot= 1.000000 -0.000035 -0.000038 0.000109 Ang= -0.01 deg. B after Tr= 0.000130 -0.000096 0.000067 Rot= 1.000000 0.000002 -0.000001 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1165 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3310 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000000505 -0.000001380 2 9 -0.000000107 0.000001367 -0.000000051 3 9 0.000000428 0.000001118 0.000000721 4 8 -0.000000569 0.000000150 0.000000060 5 1 0.000000343 0.000001122 -0.000000982 6 7 0.000000335 0.000002523 0.000000744 7 7 -0.000000189 0.000001540 -0.000000293 8 7 -0.000000027 0.000001950 -0.000001033 9 7 0.000000318 -0.000000400 -0.000000241 10 7 -0.000000681 -0.000003845 0.000000231 11 6 0.000000554 0.000001956 -0.000000530 12 6 0.000000456 0.000002870 0.000001429 13 6 0.000000428 0.000001211 0.000000033 14 6 0.000000523 -0.000000049 -0.000000805 15 6 -0.000000143 0.000001601 0.000000432 16 6 0.000000911 0.000000595 -0.000000175 17 6 0.000000538 0.000002259 0.000000168 18 6 -0.000000313 0.000000295 0.000000533 19 6 0.000000688 0.000001435 0.000001827 20 6 0.000000260 0.000001213 0.000000403 21 6 -0.000000909 -0.000000134 -0.000000067 22 6 0.000000696 -0.000000008 -0.000000292 23 6 -0.000000227 -0.000001123 -0.000000433 24 6 -0.000000226 -0.000001267 -0.000000864 25 6 -0.000000373 -0.000001706 -0.000000305 26 6 -0.000000387 -0.000002070 -0.000000383 27 6 -0.000000270 -0.000002529 -0.000000472 28 6 -0.000000659 -0.000002486 0.000000407 29 6 -0.000000499 -0.000002484 0.000000813 30 6 -0.000000250 -0.000001183 0.000000627 31 6 -0.000000157 -0.000003204 0.000000064 32 1 0.000000281 0.000002679 -0.000000535 33 1 0.000000441 0.000001800 0.000000887 34 1 0.000000058 0.000001153 -0.000000526 35 1 0.000000243 0.000001117 0.000000801 36 1 -0.000000023 0.000000107 0.000000601 37 1 -0.000000332 -0.000001284 -0.000001434 38 1 -0.000000547 -0.000001974 -0.000001134 39 1 -0.000000558 -0.000002872 -0.000000805 40 1 -0.000000340 -0.000002364 0.000000969 41 1 -0.000000189 -0.000001344 0.000000699 42 1 0.000000345 0.000000653 0.000000363 43 1 0.000000000 0.000001104 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001489 RMS 0.000000341 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 82 83 84 85 86 87 88 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 126 127 128 129 130 131 132 DE= -8.73D-11 DEPred=-1.65D-10 R= 5.30D-01 Trust test= 5.30D-01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00056 0.00151 0.00255 0.00328 0.00790 Eigenvalues --- 0.00912 0.01064 0.01399 0.01617 0.01666 Eigenvalues --- 0.01782 0.01831 0.01926 0.01960 0.02012 Eigenvalues --- 0.02053 0.02099 0.02129 0.02145 0.02157 Eigenvalues --- 0.02186 0.02195 0.02205 0.02224 0.02254 Eigenvalues --- 0.02482 0.02551 0.02565 0.02807 0.02830 Eigenvalues --- 0.03019 0.03544 0.03999 0.04980 0.05119 Eigenvalues --- 0.05415 0.05631 0.06066 0.06365 0.06953 Eigenvalues --- 0.07420 0.07507 0.08839 0.09825 0.11388 Eigenvalues --- 0.12211 0.13140 0.13493 0.14248 0.14952 Eigenvalues --- 0.15287 0.15739 0.15906 0.15962 0.15992 Eigenvalues --- 0.16145 0.17128 0.17927 0.18897 0.19206 Eigenvalues --- 0.21027 0.21592 0.21816 0.22417 0.23024 Eigenvalues --- 0.23314 0.23939 0.24080 0.24249 0.24556 Eigenvalues --- 0.24918 0.25367 0.26310 0.27703 0.28340 Eigenvalues --- 0.29009 0.29554 0.29846 0.31762 0.31906 Eigenvalues --- 0.32504 0.33176 0.34076 0.34411 0.34697 Eigenvalues --- 0.35000 0.35030 0.35280 0.35362 0.35409 Eigenvalues --- 0.35455 0.35473 0.35691 0.35919 0.36091 Eigenvalues --- 0.36234 0.36600 0.37748 0.40239 0.41301 Eigenvalues --- 0.42134 0.43215 0.44228 0.45834 0.46001 Eigenvalues --- 0.46748 0.47837 0.48263 0.48692 0.49537 Eigenvalues --- 0.49963 0.50916 0.51879 0.52715 0.53855 Eigenvalues --- 0.54182 0.55707 0.57103 0.59802 0.59902 Eigenvalues --- 0.63646 0.64737 1.29150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.30291111D-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: 0.60001 0.39999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00001 0.00000 0.00001 2.95002 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92405 -0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 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0.00000 0.00001 0.01118 D91 0.00455 -0.00000 0.00000 -0.00000 0.00000 0.00456 D92 -3.13175 -0.00000 0.00001 -0.00001 0.00000 -3.13174 D93 3.13676 -0.00000 -0.00000 -0.00001 -0.00001 3.13675 D94 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 -0.00001 0.00001 0.00000 3.13406 D100 -0.00500 0.00000 -0.00000 0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D104 -0.00201 0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.056419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649397 5.299946 7.297998 2 9 0 -1.111986 7.918959 3.843899 3 9 0 3.888000 9.620495 3.884609 4 8 0 3.115862 5.624279 4.903877 5 1 0 3.257165 5.387583 3.965594 6 7 0 5.254052 7.458877 0.949411 7 7 0 4.347835 6.054550 2.457125 8 7 0 4.950357 7.089375 3.081318 9 7 0 2.054753 7.542578 8.479400 10 7 0 -0.391103 9.414562 15.446012 11 6 0 4.553214 6.322051 1.180073 12 6 0 5.482181 7.915846 2.169062 13 6 0 4.939617 7.173874 4.533775 14 6 0 3.540231 6.926825 5.063325 15 6 0 2.419410 8.004961 4.927827 16 6 0 1.063704 7.508200 4.596296 17 6 0 0.116912 8.358438 4.155727 18 6 0 0.344829 9.789821 4.256566 19 6 0 1.632298 10.179296 4.202687 20 6 0 2.658043 9.343999 4.365636 21 6 0 3.076231 7.577522 6.296752 22 6 0 2.297399 6.917379 7.365226 23 6 0 1.011311 5.521751 8.873285 24 6 0 1.324778 6.764746 9.351572 25 6 0 0.953792 7.318428 10.667679 26 6 0 0.291683 6.537809 11.624898 27 6 0 -0.057402 7.072025 12.854822 28 6 0 0.257866 8.405335 13.143961 29 6 0 0.922128 9.194926 12.199211 30 6 0 1.265554 8.649966 10.971024 31 6 0 -0.101652 8.964308 14.419103 32 1 0 4.184419 5.675256 0.397249 33 1 0 6.010494 8.819338 2.436998 34 1 0 0.834947 6.457408 4.724305 35 1 0 -0.487077 10.425587 4.554516 36 1 0 3.703376 8.371770 6.689400 37 1 0 0.448424 4.732500 9.349624 38 1 0 0.048474 5.501960 11.415276 39 1 0 -0.569333 6.464441 13.592365 40 1 0 1.163929 10.226362 12.429899 41 1 0 1.779454 9.252083 10.231400 42 1 0 5.326228 8.148729 4.819787 43 1 0 5.585205 6.391856 4.942432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139578 0.000000 3 F 5.943881 5.281736 0.000000 4 O 2.826221 4.925830 4.195813 0.000000 5 H 3.701016 5.050956 4.280427 0.977940 0.000000 6 N 7.613087 7.008293 3.892824 4.855452 4.168354 7 N 5.593304 5.933701 3.868478 2.772993 1.977343 8 N 5.646131 6.166177 2.860148 2.972138 2.558308 9 N 2.566987 5.626523 5.365691 4.194066 5.144341 10 N 9.353279 11.720304 12.329606 11.738895 12.701434 11 C 6.848785 6.460694 4.317031 4.052108 3.211245 12 C 6.916585 6.803537 2.896609 4.281350 3.817111 13 C 4.688079 6.136202 2.741035 2.421632 2.518791 14 C 3.348993 4.910646 2.960772 1.379180 1.911650 15 C 3.678007 3.695004 2.419713 2.480578 2.911768 16 C 3.538166 2.338471 3.597907 2.802698 3.115457 17 C 4.645078 1.341853 3.985900 4.126628 4.327046 18 C 5.577740 2.406809 3.566662 5.044737 5.286404 19 C 5.778348 3.573366 2.345554 4.841571 5.065266 20 C 5.096124 4.063997 1.349307 3.786241 4.021468 21 C 2.868049 4.865616 3.263609 2.399339 3.203571 22 C 1.743707 5.002680 4.685248 2.898314 3.849536 23 C 1.714024 5.962358 7.068375 4.493978 5.398823 24 C 2.543262 6.132250 6.679304 4.928553 5.885530 25 C 3.989095 7.154861 7.740745 6.384833 7.345177 26 C 4.700825 8.026320 9.074609 7.347288 8.293494 27 C 6.077147 9.111870 10.125494 8.682344 9.635459 28 C 6.764250 9.412981 10.019486 9.154310 10.116573 29 C 6.302513 8.693500 8.837992 8.413315 9.367001 30 C 4.986090 7.548707 7.618165 7.027709 7.980333 31 C 8.197795 10.674665 11.283770 10.585259 11.547747 32 H 7.361219 6.705632 5.273941 4.631859 3.698059 33 H 7.418532 7.315721 2.691173 4.967172 4.657721 34 H 2.937166 2.588782 4.475638 2.434938 2.754507 35 H 6.193821 2.679305 4.498694 6.012968 6.304575 36 H 3.745040 5.611562 3.075753 3.328960 4.064923 37 H 2.444074 6.549917 8.098739 5.260718 6.107859 38 H 4.422188 8.032080 9.402938 7.198760 8.112124 39 H 6.774796 9.871306 11.138627 9.475038 10.415202 40 H 7.130334 9.177325 8.989418 9.034944 9.971955 41 H 4.923530 7.137074 6.698019 6.582511 7.508550 42 H 5.270311 6.515807 2.260344 3.356432 3.554517 43 H 4.715034 6.956377 3.797842 2.586178 2.717084 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181886 6.613642 6.142411 0.000000 10 N 15.679411 14.228788 13.668335 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411908 12 C 1.322275 2.198669 1.340933 7.190755 14.595171 13 C 3.609399 2.432194 1.454953 4.901667 12.349663 14 C 4.488268 2.864501 2.437874 3.775628 11.377365 15 C 4.915404 3.691517 3.263984 3.600062 10.978077 16 C 5.555288 4.180271 4.192451 4.007725 11.111572 17 C 6.122082 5.108215 5.111465 4.807806 11.350948 18 C 6.361686 5.763184 5.466672 5.079987 11.219899 19 C 5.576879 5.237810 4.670610 5.041927 11.449513 20 C 4.686527 4.161525 3.462298 4.531240 11.492477 21 C 5.775035 4.321939 3.753619 2.410102 9.955204 22 C 7.085034 5.388712 5.041790 1.300436 8.874856 23 C 9.194623 7.251439 7.177772 2.308172 7.766691 24 C 9.301469 7.561525 7.250262 1.377886 6.863525 25 C 10.628109 8.973857 8.577755 2.459862 5.388413 26 C 11.808450 10.036632 9.746807 3.743278 4.831440 27 C 13.042240 11.338143 10.981773 4.881284 3.509003 28 C 13.212294 11.681717 11.180699 5.072601 2.595985 29 C 12.179385 10.793779 10.188030 4.224936 3.509208 30 C 10.851707 9.419296 8.846507 2.838544 4.832664 31 C 14.573348 13.090208 12.553228 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167347 33 H 2.153131 3.226282 2.128805 7.334073 14.511003 34 H 5.897564 4.200331 4.476091 4.094662 11.189413 35 H 7.399914 6.846999 6.547238 5.493391 10.938741 36 H 6.015434 4.867956 4.027128 2.570918 9.722676 37 H 10.054391 8.028684 8.069320 3.351734 7.732559 38 H 11.851663 9.951801 9.798123 4.099835 5.634582 39 H 13.955107 12.179496 11.888635 5.847274 3.488694 40 H 12.497587 11.269317 10.562846 4.858262 3.489138 41 H 10.071929 8.789776 8.115147 2.463270 5.650655 42 H 3.932037 3.305301 2.070214 4.945981 12.132883 43 H 4.146373 2.796714 2.086459 5.128197 12.457055 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622994 1.516489 0.000000 15 C 4.629359 4.123020 2.682802 1.561082 0.000000 16 C 5.025356 5.057725 3.890808 2.586368 1.481426 17 C 5.716832 5.738366 4.980421 3.819995 2.454095 18 C 6.261049 5.853361 5.294535 4.365569 2.817836 19 C 5.704935 4.907182 4.481132 3.867748 2.423449 20 C 4.782432 3.852312 3.153299 2.666037 1.471743 21 C 5.471570 4.789664 2.596772 1.469709 1.577363 22 C 6.610539 6.175750 3.881265 2.616003 2.671823 23 C 8.507118 8.406365 6.082141 4.783875 4.869878 24 C 8.797282 8.378394 6.037020 4.829448 4.722910 25 C 10.196237 9.648300 7.316589 6.184804 5.963662 26 C 11.282799 10.874424 8.502464 7.332029 7.178476 27 C 12.574577 12.065839 9.706719 8.583209 8.357166 28 C 12.881176 12.164764 9.877783 8.846276 8.505142 29 C 11.952388 11.092070 8.887281 7.932188 7.518703 30 C 10.587286 9.787411 7.557497 6.560814 6.186085 31 C 14.280098 13.503405 11.240096 10.244278 9.867138 32 H 1.080355 3.137476 4.463971 4.873774 5.391560 33 H 3.152772 1.080372 2.872422 4.072027 4.445596 34 H 5.138619 5.500281 4.171084 2.766558 2.224155 35 H 7.323279 6.900814 6.326380 5.359051 3.800850 36 H 5.939382 4.879085 2.758617 2.181423 2.210488 37 H 9.279953 9.329141 7.023070 5.722473 5.843464 38 H 11.212699 10.992929 8.606604 7.387144 7.346656 39 H 13.428542 13.008430 10.625906 9.478757 9.294084 40 H 12.381013 11.369721 9.269427 8.414284 7.924137 41 H 9.909861 8.972013 6.838751 5.934321 5.485686 42 H 4.145096 2.665502 1.087020 2.177647 2.912376 43 H 3.901951 3.166187 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346169 0.000000 20 C 2.442392 2.733631 2.358307 1.332827 0.000000 21 C 2.635644 3.735155 4.064133 3.638582 2.650383 22 C 3.088373 4.139089 4.661247 4.591744 3.875060 23 C 4.716074 5.576925 6.322556 6.625167 6.135161 24 C 4.820118 5.567369 6.005870 6.185850 5.769723 25 C 6.075342 6.647368 6.897897 7.102187 6.835434 26 C 7.137151 7.689847 8.054237 8.375375 8.134572 27 C 8.345681 8.795424 9.026528 9.347174 9.197923 28 C 8.632312 8.989461 8.995007 9.218589 9.148822 29 C 7.789057 8.126851 7.985786 8.088122 8.024993 30 C 6.479316 6.917560 6.872478 6.948651 6.786152 31 C 9.998292 10.283566 10.205781 10.433501 10.432271 32 H 5.543514 6.153880 6.823960 6.425034 5.615835 33 H 5.554492 6.156360 6.029297 4.912814 3.903055 34 H 1.082996 2.110159 3.400584 3.841914 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391173 4.382852 3.706786 2.727239 37 H 5.538701 6.343019 7.178194 7.586838 7.140622 38 H 7.180125 7.801615 8.349893 8.741134 8.442070 39 H 9.202473 9.649263 9.952436 10.335056 10.190208 40 H 8.292394 8.546771 8.225866 8.240668 8.248836 41 H 5.942039 6.362110 6.168141 6.101374 5.931910 42 H 4.316171 5.255657 5.274916 4.260180 2.958739 43 H 4.670119 5.864178 6.283161 5.524255 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587801 2.539922 1.475239 0.000000 26 C 6.101136 4.723534 3.020201 2.507349 1.401436 27 C 7.285840 5.975338 4.404332 3.778572 2.422153 28 C 7.450687 6.306147 5.207822 4.267558 2.792428 29 C 6.488080 5.517789 4.956001 3.765229 2.422362 30 C 5.126160 4.131385 3.775034 2.485999 1.400789 31 C 8.831461 7.726742 6.621630 5.705492 4.230374 32 H 6.296891 7.325055 9.051816 9.462793 10.891221 33 H 5.004968 6.456931 8.791570 8.601664 9.775842 34 H 2.958141 3.053654 4.256828 4.663260 6.006594 35 H 4.883034 5.287809 6.704068 6.300502 7.007232 36 H 1.085502 2.132784 4.487669 3.915025 4.949388 37 H 4.931486 3.482849 1.080120 2.213147 2.946131 38 H 6.298775 4.843963 2.718303 2.735407 2.162881 39 H 8.231346 6.870266 5.065256 4.654263 3.406316 40 H 6.949011 6.155082 5.899675 4.635166 3.406708 41 H 4.468472 3.732836 4.043500 2.677251 2.147342 42 H 2.751397 4.143584 6.476910 6.201942 7.348839 43 H 3.087869 4.117739 6.093373 6.142541 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722540 32 H 11.914592 13.233864 13.614325 12.740366 11.365448 33 H 11.060185 12.182099 12.161546 11.015141 9.765898 34 H 6.922412 8.202399 8.661296 7.960893 6.634322 35 H 8.106268 8.962481 8.855220 7.870307 6.884484 36 H 6.273930 7.337930 7.316695 6.226631 4.934843 37 H 2.908708 4.244485 5.284224 5.315805 4.317775 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616916 9.731626 9.749154 8.657165 7.387694 43 H 8.526314 9.742051 9.984975 9.069858 7.752572 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451773 4.168979 0.000000 34 H 10.057379 5.527580 6.131621 0.000000 35 H 9.979677 7.853114 7.020139 4.186051 0.000000 36 H 8.635835 6.862490 4.858605 3.969165 5.131841 37 H 6.626492 9.746357 9.768484 4.951594 7.501964 38 H 4.586214 11.770005 11.276532 6.804448 8.461616 39 H 2.674239 14.047493 13.163658 8.978560 9.868138 40 H 2.674211 13.214409 11.194954 8.584255 8.049047 41 H 4.599807 10.737229 8.879284 6.247431 6.224250 42 H 11.057753 5.194290 2.568195 4.800134 6.248917 43 H 11.347473 4.809824 3.514362 4.755715 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627822 2.240301 0.000000 39 H 8.339357 4.694284 2.459221 0.000000 40 H 6.545352 6.338972 4.959201 4.302043 0.000000 41 H 4.125796 4.793308 4.296658 4.958208 2.482235 42 H 2.485729 7.482179 8.852149 10.702924 8.919366 43 H 3.242413 6.968739 8.564171 10.616259 9.503331 41 42 43 41 H 0.000000 42 H 6.563730 0.000000 43 H 7.116026 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421591058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000040 0.000034 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2026 721. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000000132 -0.000000990 2 9 0.000000344 0.000001455 -0.000000086 3 9 0.000000426 0.000001166 0.000000975 4 8 0.000000062 0.000000924 -0.000000412 5 1 0.000000210 0.000001128 -0.000001193 6 7 0.000000401 0.000002407 0.000000372 7 7 0.000000277 0.000001970 -0.000000446 8 7 0.000000167 0.000001669 0.000000184 9 7 -0.000000139 -0.000000653 -0.000000222 10 7 -0.000000617 -0.000003842 0.000000529 11 6 0.000000487 0.000002506 -0.000000521 12 6 0.000000457 0.000001845 0.000000259 13 6 0.000000164 0.000000940 0.000000097 14 6 -0.000000132 0.000000826 -0.000000188 15 6 0.000000298 0.000000840 0.000000136 16 6 0.000000133 0.000000953 -0.000000111 17 6 0.000000085 0.000001269 0.000000138 18 6 0.000000444 0.000001162 0.000000840 19 6 0.000000172 0.000001006 0.000001134 20 6 0.000000138 0.000001298 0.000000704 21 6 0.000000199 0.000000183 0.000000238 22 6 -0.000000266 -0.000000070 -0.000000183 23 6 -0.000000246 -0.000000852 -0.000001089 24 6 -0.000000164 -0.000001075 -0.000000415 25 6 -0.000000296 -0.000001671 -0.000000208 26 6 -0.000000399 -0.000001903 -0.000000569 27 6 -0.000000433 -0.000002401 -0.000000562 28 6 -0.000000513 -0.000002837 0.000000327 29 6 -0.000000446 -0.000002386 0.000000648 30 6 -0.000000227 -0.000001733 0.000000416 31 6 -0.000000462 -0.000002846 0.000000428 32 1 0.000000455 0.000002798 -0.000000719 33 1 0.000000301 0.000001894 0.000000777 34 1 0.000000146 0.000000943 -0.000000607 35 1 0.000000252 0.000001135 0.000001042 36 1 0.000000075 0.000000065 0.000000462 37 1 -0.000000258 -0.000001083 -0.000001347 38 1 -0.000000398 -0.000001953 -0.000001062 39 1 -0.000000531 -0.000002839 -0.000000683 40 1 -0.000000353 -0.000002339 0.000001081 41 1 -0.000000177 -0.000001416 0.000000645 42 1 0.000000167 0.000000903 0.000000449 43 1 0.000000178 0.000000745 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000067 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 133 DE= -4.96D-11 DEPred=-6.06D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00009 0.00181 0.00219 0.00279 0.00741 Eigenvalues --- 0.00846 0.01110 0.01375 0.01607 0.01685 Eigenvalues --- 0.01708 0.01816 0.01904 0.01948 0.02016 Eigenvalues --- 0.02042 0.02091 0.02135 0.02144 0.02152 Eigenvalues --- 0.02188 0.02194 0.02206 0.02209 0.02264 Eigenvalues --- 0.02493 0.02545 0.02561 0.02736 0.02903 Eigenvalues --- 0.03090 0.03579 0.03907 0.04878 0.05129 Eigenvalues --- 0.05341 0.05609 0.06491 0.06673 0.06926 Eigenvalues --- 0.07345 0.07550 0.08901 0.10222 0.10735 Eigenvalues --- 0.11677 0.13108 0.13655 0.14203 0.14813 Eigenvalues --- 0.15202 0.15766 0.15919 0.15947 0.15985 Eigenvalues --- 0.16168 0.17061 0.17618 0.18381 0.20168 Eigenvalues --- 0.20963 0.21799 0.22040 0.22578 0.22927 Eigenvalues --- 0.23332 0.23902 0.24081 0.24164 0.24620 Eigenvalues --- 0.24942 0.25342 0.26294 0.26874 0.27728 Eigenvalues --- 0.28828 0.29719 0.30103 0.31669 0.31822 Eigenvalues --- 0.32283 0.33094 0.34152 0.34392 0.34783 Eigenvalues --- 0.34922 0.35031 0.35286 0.35369 0.35433 Eigenvalues --- 0.35446 0.35593 0.35733 0.35931 0.36066 Eigenvalues --- 0.36138 0.36611 0.37027 0.39383 0.40834 Eigenvalues --- 0.42605 0.42900 0.45366 0.45827 0.45992 Eigenvalues --- 0.46675 0.47976 0.48387 0.48953 0.49243 Eigenvalues --- 0.49583 0.51152 0.51791 0.52562 0.53624 Eigenvalues --- 0.54216 0.55898 0.56852 0.59694 0.61192 Eigenvalues --- 0.63678 0.65659 1.29140 Eigenvalue 1 is 9.13D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50411 0.49997 0.47813 0.47399 0.06694 D83 D90 D99 D4 D78 1 0.06414 0.06282 -0.05206 -0.04860 -0.04713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.41108829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.15208. Iteration 1 RMS(Cart)= 0.00025233 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53574 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56108 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74947 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 0.00001 0.00001 2.95002 R22 2.77735 -0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 -0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 -0.00000 0.00000 -0.00001 -0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 0.00000 0.00000 2.10861 A26 2.03184 0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94764 0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07649 -0.00000 -0.00000 0.00000 0.00000 2.07649 A30 2.10661 0.00000 0.00000 0.00000 0.00000 2.10662 A31 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A32 2.08542 0.00000 -0.00000 0.00000 0.00000 2.08542 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 -0.00000 -0.00000 2.01782 A38 2.06517 0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18079 -0.00000 0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 0.00000 0.00000 -0.00000 -0.00000 2.15296 A41 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 A42 2.12883 0.00000 0.00000 -0.00000 0.00000 2.12883 A43 2.08532 -0.00000 -0.00000 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2.10130 0.00000 0.00000 0.00000 0.00000 2.10131 A63 2.07525 -0.00000 -0.00000 -0.00001 -0.00001 2.07524 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07834 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 0.00000 0.00000 3.14169 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00000 0.00858 D2 3.13761 -0.00000 -0.00000 0.00001 0.00001 3.13762 D3 -0.00895 -0.00000 -0.00000 0.00001 0.00001 -0.00894 D4 3.13219 0.00000 0.00000 0.00005 0.00005 3.13223 D5 -0.89828 0.00000 -0.00000 -0.00001 -0.00001 -0.89829 D6 1.64393 -0.00000 -0.00000 -0.00001 -0.00001 1.64392 D7 2.86346 0.00000 -0.00000 -0.00001 -0.00001 2.86345 D8 -0.00672 0.00000 -0.00000 0.00000 0.00000 -0.00672 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D11 -3.13144 0.00000 0.00000 -0.00000 0.00000 -3.13144 D12 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D13 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D14 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D15 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 -0.00000 -0.00000 -0.00000 -0.00000 3.13436 D18 -3.13696 -0.00000 -0.00000 0.00000 0.00000 -3.13696 D19 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D20 -0.82722 -0.00000 0.00000 0.00002 0.00002 -0.82721 D21 -2.98057 0.00000 0.00000 0.00002 0.00002 -2.98055 D22 1.22566 0.00000 0.00000 0.00002 0.00002 1.22568 D23 2.30626 -0.00000 0.00000 0.00001 0.00001 2.30627 D24 0.15291 0.00000 0.00000 0.00001 0.00002 0.15293 D25 -1.92405 0.00000 0.00000 0.00002 0.00002 -1.92403 D26 -0.00562 0.00000 0.00000 -0.00002 -0.00002 -0.00564 D27 -3.13541 0.00000 0.00000 -0.00002 -0.00002 -3.13542 D28 -0.00156 -0.00000 -0.00000 0.00002 0.00002 -0.00154 D29 -3.13791 -0.00000 -0.00000 0.00000 0.00000 -3.13791 D30 1.20809 0.00000 -0.00000 0.00000 -0.00000 1.20809 D31 -1.29143 0.00000 -0.00000 0.00000 0.00000 -1.29143 D32 -2.59554 0.00000 -0.00000 0.00001 0.00000 -2.59553 D33 -2.96605 -0.00000 -0.00000 -0.00000 -0.00000 -2.96605 D34 0.81761 -0.00000 -0.00000 -0.00000 -0.00000 0.81761 D35 -0.48649 -0.00000 -0.00000 0.00000 0.00000 -0.48649 D36 -0.86381 0.00000 -0.00000 -0.00000 -0.00000 -0.86381 D37 2.91985 0.00000 -0.00000 -0.00000 -0.00000 2.91985 D38 1.61575 0.00000 -0.00000 0.00000 0.00000 1.61575 D39 -0.03983 -0.00000 0.00000 -0.00000 -0.00000 -0.03983 D40 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0.00005 3.01659 D77 1.20784 -0.00000 0.00000 0.00004 0.00005 1.20789 D78 -1.94700 -0.00000 0.00000 0.00004 0.00005 -1.94695 D79 -2.72921 0.00000 0.00000 0.00004 0.00004 -2.72917 D80 0.39913 -0.00000 0.00000 0.00004 0.00004 0.39917 D81 0.00798 0.00000 0.00000 -0.00002 -0.00002 0.00796 D82 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.13311 -0.00000 -0.00000 -0.00006 -0.00006 -3.13317 D84 0.00278 -0.00000 -0.00000 -0.00004 -0.00004 0.00274 D85 -3.06494 -0.00000 -0.00001 -0.00044 -0.00045 -3.06539 D86 0.07799 -0.00000 -0.00001 -0.00044 -0.00044 0.07754 D87 0.08260 -0.00000 -0.00001 -0.00046 -0.00047 0.08212 D88 -3.05766 -0.00000 -0.00001 -0.00046 -0.00047 -3.05813 D89 -3.13571 -0.00000 -0.00000 -0.00002 -0.00002 -3.13573 D90 0.01118 0.00000 -0.00000 -0.00006 -0.00006 0.01112 D91 0.00456 0.00000 -0.00000 -0.00003 -0.00003 0.00453 D92 -3.13174 0.00000 -0.00000 -0.00006 -0.00006 -3.13181 D93 3.13675 0.00000 0.00000 0.00002 0.00002 3.13677 D94 -0.00377 0.00000 0.00000 0.00002 0.00002 -0.00376 D95 -0.00353 -0.00000 0.00000 0.00002 0.00002 -0.00351 D96 3.13913 -0.00000 0.00000 0.00002 0.00002 3.13915 D97 -0.00232 -0.00000 0.00000 0.00002 0.00002 -0.00231 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 -0.00000 -0.00000 0.00005 0.00005 3.13410 D100 -0.00500 0.00000 0.00000 0.00003 0.00003 -0.00497 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 -0.00000 0.00000 0.00002 0.00002 3.13811 D104 -0.00201 -0.00000 0.00000 0.00001 0.00001 -0.00200 D105 0.00199 -0.00000 -0.00000 -0.00001 -0.00001 0.00197 D106 -3.14074 -0.00000 -0.00000 -0.00001 -0.00001 -3.14075 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001454 0.000006 NO RMS Displacement 0.000252 0.000004 NO Predicted change in Energy=-5.535191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649610 5.299876 7.298076 2 9 0 -1.112020 7.918752 3.843983 3 9 0 3.887883 9.620512 3.884558 4 8 0 3.115961 5.624279 4.903903 5 1 0 3.257250 5.387585 3.965615 6 7 0 5.253990 7.458952 0.949374 7 7 0 4.347848 6.054602 2.457111 8 7 0 4.950346 7.089451 3.081288 9 7 0 2.054775 7.542578 8.479402 10 7 0 -0.391150 9.414633 15.445967 11 6 0 4.553197 6.322104 1.180054 12 6 0 5.482124 7.915936 2.169018 13 6 0 4.939630 7.173962 4.533746 14 6 0 3.540268 6.926846 5.063328 15 6 0 2.419391 8.004929 4.927839 16 6 0 1.063704 7.508099 4.596337 17 6 0 0.116865 8.358291 4.155779 18 6 0 0.344715 9.789683 4.256597 19 6 0 1.632165 10.179219 4.202695 20 6 0 2.657953 9.343969 4.365626 21 6 0 3.076257 7.577535 6.296756 22 6 0 2.297478 6.917362 7.365250 23 6 0 1.011493 5.521683 8.873350 24 6 0 1.324845 6.764724 9.351593 25 6 0 0.953810 7.318430 10.667677 26 6 0 0.291272 6.537963 11.624724 27 6 0 -0.057826 7.072195 12.854636 28 6 0 0.257844 8.405376 13.143937 29 6 0 0.922515 9.194820 12.199352 30 6 0 1.265957 8.649844 10.971177 31 6 0 -0.101690 8.964365 14.419066 32 1 0 4.184410 5.675292 0.397240 33 1 0 6.010410 8.819450 2.436935 34 1 0 0.834995 6.457299 4.724367 35 1 0 -0.487217 10.425414 4.554552 36 1 0 3.703366 8.371821 6.689385 37 1 0 0.448707 4.732377 9.349718 38 1 0 0.047705 5.502226 11.414968 39 1 0 -0.570091 6.464727 13.592043 40 1 0 1.164619 10.226159 12.430160 41 1 0 1.780171 9.251850 10.231683 42 1 0 5.326194 8.148842 4.819737 43 1 0 5.585269 6.391985 4.942399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139638 0.000000 3 F 5.943894 5.281729 0.000000 4 O 2.826214 4.925837 4.195808 0.000000 5 H 3.701013 5.050953 4.280414 0.977943 0.000000 6 N 7.613093 7.008300 3.892800 4.855461 4.168362 7 N 5.593303 5.933686 3.868447 2.772998 1.977347 8 N 5.646126 6.166177 2.860130 2.972141 2.558311 9 N 2.566983 5.626474 5.365695 4.194064 5.144338 10 N 9.353291 11.720211 12.329586 11.738897 12.701434 11 C 6.848793 6.460688 4.316999 4.052118 3.211254 12 C 6.916587 6.803547 2.896595 4.281357 3.817117 13 C 4.688065 6.136201 2.741026 2.421632 2.518793 14 C 3.348988 4.910649 2.960772 1.379179 1.911648 15 C 3.678029 3.695002 2.419713 2.480580 2.911764 16 C 3.538211 2.338472 3.597903 2.802701 3.115451 17 C 4.645131 1.341853 3.985892 4.126632 4.327040 18 C 5.577788 2.406805 3.566661 5.044740 5.286398 19 C 5.778381 3.573365 2.345555 4.841573 5.065261 20 C 5.096147 4.063994 1.349307 3.786240 4.021461 21 C 2.868047 4.865614 3.263617 2.399338 3.203569 22 C 1.743705 5.002678 4.685257 2.898311 3.849533 23 C 1.714024 5.962364 7.068385 4.493976 5.398821 24 C 2.543262 6.132199 6.679308 4.928555 5.885529 25 C 3.989099 7.154778 7.740741 6.384836 7.345178 26 C 4.700833 8.025942 9.074574 7.347321 8.293513 27 C 6.077155 9.111523 10.125455 8.682369 9.635472 28 C 6.764261 9.412889 10.019473 9.154315 10.116575 29 C 6.302520 8.693669 8.838010 8.413295 9.366987 30 C 4.986096 7.548919 7.618193 7.027686 7.980319 31 C 8.197806 10.674571 11.283753 10.585262 11.547747 32 H 7.361229 6.705619 5.273905 4.631868 3.698067 33 H 7.418535 7.315740 2.691177 4.967181 4.657730 34 H 2.937211 2.588782 4.475636 2.434946 2.754508 35 H 6.193877 2.679299 4.498695 6.012973 6.304570 36 H 3.745033 5.611554 3.075765 3.328960 4.064924 37 H 2.444065 6.549960 8.098751 5.260703 6.107845 38 H 4.422199 8.031462 9.402889 7.198823 8.112163 39 H 6.774804 9.870793 11.138572 9.475078 10.415224 40 H 7.130341 9.177671 8.989455 9.034909 9.971932 41 H 4.923535 7.137551 6.698086 6.582465 7.508523 42 H 5.270298 6.515800 2.260335 3.356432 3.554518 43 H 4.715011 6.956380 3.797833 2.586182 2.717094 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142417 0.000000 10 N 15.679397 14.228783 13.668334 7.617097 0.000000 11 C 1.355267 1.320833 2.088358 7.811027 15.411897 12 C 1.322275 2.198669 1.340934 7.190762 14.595164 13 C 3.609400 2.432198 1.454954 4.901680 12.349671 14 C 4.488274 2.864500 2.437877 3.775629 11.377360 15 C 4.915407 3.691506 3.263983 3.600043 10.978043 16 C 5.555290 4.180256 4.192449 4.007694 11.111523 17 C 6.122083 5.108196 5.111460 4.807764 11.350871 18 C 6.361683 5.763163 5.466667 5.079948 11.219811 19 C 5.576878 5.237791 4.670605 5.041895 11.449435 20 C 4.686521 4.161503 3.462290 4.531223 11.492431 21 C 5.775039 4.321937 3.753621 2.410102 9.955195 22 C 7.085038 5.388711 5.041791 1.300436 8.874855 23 C 9.194628 7.251440 7.177774 2.308170 7.766708 24 C 9.301474 7.561527 7.250271 1.377887 6.863531 25 C 10.628109 8.973859 8.577764 2.459861 5.388417 26 C 11.808467 10.036661 9.746867 3.743294 4.831441 27 C 13.042248 11.338164 10.981822 4.881292 3.509005 28 C 13.212288 11.681717 11.180704 5.072600 2.595985 29 C 12.179365 10.793754 10.187988 4.224920 3.509208 30 C 10.851690 9.419271 8.846463 2.838524 4.832664 31 C 14.573338 13.090205 12.553230 6.476992 1.158039 32 H 2.151813 2.100871 3.128996 8.564079 16.167331 33 H 2.153129 3.226283 2.128808 7.334088 14.511000 34 H 5.897576 4.200327 4.476096 4.094629 11.189368 35 H 7.399909 6.846978 6.547232 5.493352 10.938640 36 H 6.015438 4.867956 4.027133 2.570926 9.722667 37 H 10.054389 8.028674 8.069310 3.351736 7.732602 38 H 11.851702 9.951862 9.798235 4.099868 5.634578 39 H 13.955124 12.179533 11.888712 5.847289 3.488695 40 H 12.497554 11.269274 10.562769 4.858238 3.489138 41 H 10.071900 8.789728 8.115056 2.463231 5.650654 42 H 3.932032 3.305300 2.070212 4.945997 12.132889 43 H 4.146374 2.796729 2.086461 5.128220 12.457084 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481701 2.537078 0.000000 14 C 4.058517 3.623001 1.516488 0.000000 15 C 4.629354 4.123026 2.682800 1.561084 0.000000 16 C 5.025349 5.057731 3.890805 2.586369 1.481425 17 C 5.716821 5.738371 4.980417 3.819996 2.454092 18 C 6.261034 5.853366 5.294531 4.365571 2.817836 19 C 5.704921 4.907186 4.481126 3.867748 2.423448 20 C 4.782415 3.852313 3.153291 2.666037 1.471742 21 C 5.471572 4.789669 2.596773 1.469709 1.577363 22 C 6.610541 6.175756 3.881266 2.616001 2.671823 23 C 8.507123 8.406370 6.082142 4.783874 4.869881 24 C 8.797284 8.378403 6.037035 4.829451 4.722895 25 C 10.196237 9.648308 7.316607 6.184806 5.963635 26 C 11.282807 10.874472 8.502570 7.332061 7.178381 27 C 12.574579 12.065877 9.706808 8.583233 8.357075 28 C 12.881171 12.164765 9.877798 8.846275 8.505111 29 C 11.952376 11.092033 8.887215 7.932161 7.518735 30 C 10.587277 9.787375 7.557422 6.560785 6.186135 31 C 14.280090 13.503402 11.240107 10.244275 9.867105 32 H 1.080355 3.137474 4.463973 4.873776 5.391551 33 H 3.152770 1.080372 2.872423 4.072037 4.445611 34 H 5.138624 5.500294 4.171088 2.766563 2.224156 35 H 7.323262 6.900817 6.326376 5.359055 3.800850 36 H 5.939384 4.879091 2.758621 2.181425 2.210485 37 H 9.279950 9.329136 7.023056 5.722463 5.843475 38 H 11.212722 10.993021 8.606791 7.387210 7.346513 39 H 13.428548 13.008490 10.626043 9.478797 9.293958 40 H 12.380993 11.369654 9.269303 8.414237 7.924212 41 H 9.909847 8.971939 6.838588 5.934263 5.485816 42 H 4.145093 2.665497 1.087021 2.177646 2.912370 43 H 3.901960 3.166182 1.093314 2.117246 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416195 1.452916 0.000000 19 C 2.759164 2.369412 1.346169 0.000000 20 C 2.442391 2.733628 2.358308 1.332828 0.000000 21 C 2.635644 3.735153 4.064133 3.638579 2.650384 22 C 3.088373 4.139088 4.661249 4.591744 3.875063 23 C 4.716081 5.576933 6.322565 6.625171 6.135167 24 C 4.820089 5.567329 6.005832 6.185820 5.769709 25 C 6.075296 6.647300 6.897828 7.102132 6.835404 26 C 7.136949 7.689548 8.053933 8.375157 8.134455 27 C 8.345499 8.795150 9.026243 9.346965 9.197809 28 C 8.632264 8.989387 8.994924 9.218519 9.148782 29 C 7.789147 8.126987 7.985930 8.088212 8.025039 30 C 6.479436 6.917736 6.872664 6.948774 6.786219 31 C 9.998243 10.283489 10.205695 10.433426 10.432228 32 H 5.543501 6.153862 6.823937 6.425014 5.615813 33 H 5.554508 6.156376 6.029314 4.912831 3.903068 34 H 1.082996 2.110159 3.400583 3.841915 3.432890 35 H 3.304214 2.190190 1.088596 2.162451 3.331262 36 H 3.477741 4.391165 4.382845 3.706776 2.727236 37 H 5.538726 6.343057 7.178234 7.586864 7.140638 38 H 7.179799 7.801135 8.349418 8.740804 8.441896 39 H 9.202209 9.648864 9.952023 10.334759 10.190048 40 H 8.292577 8.547052 8.226171 8.240873 8.248940 41 H 5.942316 6.362519 6.168586 6.101690 5.932083 42 H 4.316165 5.255646 5.274905 4.260167 2.958726 43 H 4.670120 5.864177 6.283159 5.524250 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613881 2.216950 1.368231 0.000000 25 C 4.865888 3.587801 2.539929 1.475241 0.000000 26 C 6.101155 4.723550 3.020199 2.507353 1.401437 27 C 7.285852 5.975348 4.404335 3.778575 2.422154 28 C 7.450682 6.306148 5.207838 4.267564 2.792433 29 C 6.488055 5.517778 4.956021 3.765231 2.422364 30 C 5.126134 4.131373 3.775053 2.486001 1.400790 31 C 8.831453 7.726742 6.621646 5.705498 4.230378 32 H 6.296890 7.325054 9.051820 9.462791 10.891215 33 H 5.004979 6.456941 8.791579 8.601680 9.775856 34 H 2.958140 3.053650 4.256829 4.663227 6.006546 35 H 4.883036 5.287815 6.704083 6.300462 7.007154 36 H 1.085502 2.132784 4.487669 3.915032 4.949394 37 H 4.931482 3.482847 1.080119 2.213155 2.946153 38 H 6.298820 4.843996 2.718288 2.735417 2.162884 39 H 8.231368 6.870282 5.065255 4.654267 3.406318 40 H 6.948973 6.155064 5.899698 4.635168 3.406710 41 H 4.468425 3.732811 4.043523 2.677252 2.147342 42 H 2.751398 4.143586 6.476912 6.201959 7.348859 43 H 3.087872 4.117743 6.093376 6.142568 7.422097 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.407561 1.400255 0.000000 29 C 2.790618 2.428168 1.399017 0.000000 30 C 2.416025 2.790841 2.407683 1.386854 0.000000 31 C 3.721584 2.455539 1.437946 2.455450 3.722542 32 H 11.914576 13.233844 13.614314 12.740365 11.365451 33 H 11.060252 12.182154 12.161552 11.015097 9.765853 34 H 6.922216 8.202225 8.661251 7.960973 6.634427 35 H 8.105903 8.962135 8.855123 7.870495 6.884719 36 H 6.273994 7.337978 7.316693 6.226572 4.934776 37 H 2.908708 4.244499 5.284263 5.315854 4.317821 38 H 1.084470 2.132741 3.385523 3.875022 3.404202 39 H 2.148873 1.084068 2.156940 3.408939 3.874887 40 H 3.874822 3.409111 2.155683 1.084226 2.150271 41 H 3.394491 3.874147 3.393409 2.147219 1.083365 42 H 8.617031 9.731723 9.749168 8.657088 7.387608 43 H 8.526499 9.742212 9.985010 9.069759 7.752455 31 32 33 34 35 31 C 0.000000 32 H 15.026652 0.000000 33 H 13.451774 4.168976 0.000000 34 H 10.057333 5.527580 6.131641 0.000000 35 H 9.979576 7.853088 7.020155 4.186051 0.000000 36 H 8.635829 6.862489 4.858616 3.969162 5.131836 37 H 6.626534 9.746354 9.768483 4.951610 7.502016 38 H 4.586211 11.769988 11.276653 6.804126 8.461042 39 H 2.674239 14.047467 13.163743 8.978308 9.867632 40 H 2.674212 13.214413 11.194868 8.584417 8.049439 41 H 4.599807 10.737244 8.879188 6.247672 6.224799 42 H 11.057763 5.194286 2.568192 4.800134 6.248908 43 H 11.347505 4.809836 3.514353 4.755724 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.627939 2.240252 0.000000 39 H 8.339433 4.694285 2.459214 0.000000 40 H 6.545251 6.339029 4.959199 4.302041 0.000000 41 H 4.125652 4.793359 4.296660 4.958206 2.482234 42 H 2.485734 7.482168 8.852350 10.703073 8.919220 43 H 3.242417 6.968718 8.564487 10.616501 9.503137 41 42 43 41 H 0.000000 42 H 6.563540 0.000000 43 H 7.115766 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278193 0.0637800 0.0619117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4428657249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000376 -0.000272 0.000182 Rot= 1.000000 0.000006 -0.000002 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3310 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000852 -0.000001192 2 9 0.000000566 0.000001345 -0.000000231 3 9 -0.000000159 0.000001666 0.000001369 4 8 0.000000390 -0.000000047 -0.000003095 5 1 -0.000000125 0.000001378 0.000000818 6 7 0.000001228 0.000003600 -0.000000233 7 7 0.000000805 0.000001918 -0.000000994 8 7 0.000000270 0.000002777 0.000000146 9 7 -0.000000813 -0.000000000 -0.000000281 10 7 -0.000000847 -0.000003694 0.000000932 11 6 -0.000001278 0.000000419 0.000000512 12 6 0.000000580 0.000001639 0.000001071 13 6 0.000000714 0.000001058 -0.000000224 14 6 -0.000000459 0.000002653 -0.000000092 15 6 0.000000982 -0.000001050 0.000000005 16 6 -0.000000403 0.000002198 0.000000343 17 6 -0.000000941 -0.000000445 0.000000169 18 6 0.000001553 0.000002695 0.000001278 19 6 0.000000955 0.000000218 0.000000471 20 6 -0.000000719 0.000002264 0.000000602 21 6 0.000000949 0.000000301 -0.000000232 22 6 -0.000000299 0.000000394 0.000000037 23 6 0.000000020 -0.000000788 -0.000001838 24 6 0.000000112 -0.000001268 0.000000257 25 6 -0.000000402 -0.000001485 -0.000000043 26 6 -0.000000161 -0.000002442 -0.000001533 27 6 -0.000000875 -0.000001551 0.000000765 28 6 -0.000000588 -0.000003973 -0.000000368 29 6 -0.000000270 -0.000001327 0.000000853 30 6 -0.000000362 -0.000002634 0.000000148 31 6 -0.000000214 -0.000002884 0.000000214 32 1 0.000000527 0.000002795 -0.000000797 33 1 0.000000190 0.000001727 0.000001118 34 1 0.000000364 0.000000570 -0.000000568 35 1 0.000000056 0.000001060 0.000001088 36 1 0.000000295 -0.000000144 0.000000560 37 1 -0.000000384 -0.000000854 -0.000000998 38 1 -0.000000156 -0.000001799 -0.000001083 39 1 -0.000000417 -0.000002827 -0.000000849 40 1 -0.000000372 -0.000002532 0.000001009 41 1 -0.000000068 -0.000001243 0.000000573 42 1 0.000000166 0.000000510 0.000000695 43 1 0.000000166 0.000000656 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003973 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001730 RMS 0.000000376 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 37 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 131 132 133 134 DE= 2.08D-10 DEPred=-5.54D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 9.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00066 0.00217 0.00253 0.00442 Eigenvalues --- 0.00706 0.00960 0.01131 0.01592 0.01683 Eigenvalues --- 0.01747 0.01806 0.01849 0.01884 0.01946 Eigenvalues --- 0.02029 0.02072 0.02097 0.02123 0.02151 Eigenvalues --- 0.02179 0.02181 0.02205 0.02206 0.02271 Eigenvalues --- 0.02400 0.02457 0.02544 0.02644 0.02711 Eigenvalues --- 0.03129 0.03722 0.04127 0.04628 0.04953 Eigenvalues --- 0.05231 0.05626 0.05963 0.06167 0.06389 Eigenvalues --- 0.07256 0.07893 0.08492 0.10122 0.10714 Eigenvalues --- 0.11868 0.12812 0.13384 0.14369 0.15141 Eigenvalues --- 0.15264 0.15806 0.15933 0.15960 0.15987 Eigenvalues --- 0.16109 0.16855 0.17581 0.18894 0.20208 Eigenvalues --- 0.21020 0.21586 0.22099 0.22428 0.22996 Eigenvalues --- 0.23242 0.23847 0.23945 0.24123 0.24585 Eigenvalues --- 0.25123 0.25465 0.26281 0.26733 0.28069 Eigenvalues --- 0.28557 0.29465 0.30419 0.31345 0.31902 Eigenvalues --- 0.31930 0.33000 0.33594 0.34566 0.34764 Eigenvalues --- 0.34954 0.34981 0.35312 0.35409 0.35425 Eigenvalues --- 0.35479 0.35627 0.35801 0.35923 0.36004 Eigenvalues --- 0.36160 0.36775 0.38309 0.39758 0.40512 Eigenvalues --- 0.42562 0.43212 0.44839 0.45587 0.45893 Eigenvalues --- 0.46573 0.47352 0.47508 0.49057 0.49465 Eigenvalues --- 0.49588 0.51434 0.52692 0.53103 0.53759 Eigenvalues --- 0.54935 0.55223 0.56732 0.59005 0.62600 Eigenvalues --- 0.64441 0.65959 1.28963 Eigenvalue 1 is 2.10D-08 Eigenvector: D87 D85 D88 D86 D75 1 0.43873 0.43400 0.41756 0.41283 -0.20149 D76 D77 D79 D78 D80 1 -0.19013 -0.18498 -0.17392 -0.17362 -0.16256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.01867428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03971 0.14637 0.81392 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022069 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 3.29513 0.00000 0.00001 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56108 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74947 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00001 0.00001 0.00000 2.95002 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00001 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00000 0.00000 2.98079 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74561 0.00000 0.00001 -0.00001 -0.00000 2.74561 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00001 1.87031 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92405 -0.00000 0.00000 -0.00000 0.00000 1.92405 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90418 0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 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0.00005 0.01117 D91 0.00453 0.00000 0.00003 0.00000 0.00003 0.00456 D92 -3.13181 0.00000 0.00006 -0.00000 0.00005 -3.13175 D93 3.13677 0.00000 -0.00001 0.00000 -0.00001 3.13676 D94 -0.00376 0.00000 -0.00001 -0.00000 -0.00001 -0.00377 D95 -0.00351 -0.00000 -0.00002 0.00000 -0.00002 -0.00353 D96 3.13915 -0.00000 -0.00002 -0.00001 -0.00002 3.13912 D97 -0.00231 -0.00000 -0.00001 -0.00000 -0.00002 -0.00233 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13410 -0.00000 -0.00005 0.00000 -0.00005 3.13406 D100 -0.00497 -0.00000 -0.00003 0.00000 -0.00002 -0.00500 D101 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00001 0.00000 0.00001 -3.14108 D103 3.13811 -0.00000 -0.00002 -0.00000 -0.00002 3.13809 D104 -0.00200 -0.00000 -0.00001 0.00000 -0.00001 -0.00201 D105 0.00197 -0.00000 0.00001 0.00000 0.00001 0.00198 D106 -3.14075 0.00000 0.00001 0.00000 0.00001 -3.14074 D107 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00001 3.14082 D111 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001262 0.000006 NO RMS Displacement 0.000221 0.000004 NO Predicted change in Energy=-8.810076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649422 5.299932 7.298014 2 9 0 -1.111997 7.918943 3.843909 3 9 0 3.887981 9.620497 3.884597 4 8 0 3.115862 5.624276 4.903876 5 1 0 3.257177 5.387574 3.965594 6 7 0 5.254057 7.458894 0.949414 7 7 0 4.347865 6.054543 2.457122 8 7 0 4.950356 7.089385 3.081318 9 7 0 2.054726 7.542585 8.479389 10 7 0 -0.391066 9.414568 15.446020 11 6 0 4.553248 6.322048 1.180072 12 6 0 5.482164 7.915870 2.169067 13 6 0 4.939612 7.173881 4.533775 14 6 0 3.540227 6.926823 5.063325 15 6 0 2.419401 8.004957 4.927822 16 6 0 1.063698 7.508189 4.596296 17 6 0 0.116902 8.358425 4.155730 18 6 0 0.344814 9.789807 4.256563 19 6 0 1.632281 10.179291 4.202686 20 6 0 2.658028 9.343995 4.365629 21 6 0 3.076224 7.577520 6.296750 22 6 0 2.297390 6.917379 7.365223 23 6 0 1.011328 5.521740 8.873296 24 6 0 1.324771 6.764745 9.351571 25 6 0 0.953784 7.318432 10.667674 26 6 0 0.291626 6.537833 11.624874 27 6 0 -0.057454 7.072048 12.854799 28 6 0 0.257873 8.405339 13.143961 29 6 0 0.922184 9.194911 12.199230 30 6 0 1.265600 8.649953 10.971040 31 6 0 -0.101633 8.964309 14.419107 32 1 0 4.184477 5.675242 0.397245 33 1 0 6.010450 8.819377 2.437006 34 1 0 0.834942 6.457398 4.724315 35 1 0 -0.487098 10.425572 4.554499 36 1 0 3.703366 8.371772 6.689397 37 1 0 0.448469 4.732472 9.349642 38 1 0 0.048367 5.501999 11.415235 39 1 0 -0.569423 6.464477 13.592326 40 1 0 1.164031 10.226333 12.429937 41 1 0 1.779542 9.252056 10.231434 42 1 0 5.326216 8.148739 4.819788 43 1 0 5.585208 6.391871 4.942432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139600 0.000000 3 F 5.943891 5.281735 0.000000 4 O 2.826224 4.925832 4.195817 0.000000 5 H 3.701024 5.050972 4.280433 0.977941 0.000000 6 N 7.613096 7.008309 3.892813 4.855458 4.168361 7 N 5.593323 5.933739 3.868488 2.773006 1.977355 8 N 5.646134 6.166185 2.860144 2.972143 2.558312 9 N 2.566985 5.626495 5.365692 4.194069 5.144347 10 N 9.353278 11.720307 12.329604 11.738895 12.701438 11 C 6.848806 6.460736 4.317036 4.052120 3.211257 12 C 6.916584 6.803534 2.896587 4.281351 3.817113 13 C 4.688075 6.136204 2.741037 2.421635 2.518791 14 C 3.348993 4.910649 2.960779 1.379180 1.911652 15 C 3.678020 3.695002 2.419714 2.480579 2.911776 16 C 3.538184 2.338473 3.597907 2.802697 3.115469 17 C 4.645099 1.341853 3.985898 4.126628 4.327059 18 C 5.577759 2.406806 3.566659 5.044737 5.286414 19 C 5.778364 3.573368 2.345552 4.841575 5.065279 20 C 5.096136 4.063995 1.349307 3.786242 4.021476 21 C 2.868048 4.865613 3.263615 2.399340 3.203575 22 C 1.743707 5.002670 4.685251 2.898318 3.849542 23 C 1.714024 5.962368 7.068385 4.493982 5.398831 24 C 2.543260 6.132238 6.679309 4.928557 5.885536 25 C 3.989093 7.154847 7.740746 6.384835 7.345182 26 C 4.700822 8.026272 9.074606 7.347293 8.293501 27 C 6.077144 9.111829 10.125491 8.682347 9.635465 28 C 6.764249 9.412975 10.019487 9.154312 10.116578 29 C 6.302512 8.693525 8.837997 8.413314 9.367004 30 C 4.986089 7.548732 7.618170 7.027708 7.980337 31 C 8.197794 10.674664 11.283772 10.585260 11.547752 32 H 7.361248 6.705694 5.273952 4.631874 3.698074 33 H 7.418521 7.315697 2.691132 4.967168 4.657721 34 H 2.937180 2.588784 4.475642 2.434939 2.754524 35 H 6.193850 2.679296 4.498693 6.012972 6.304588 36 H 3.745037 5.611558 3.075760 3.328961 4.064925 37 H 2.444070 6.549943 8.098750 5.260717 6.107862 38 H 4.422185 8.032001 9.402934 7.198769 8.112133 39 H 6.774792 9.871246 11.138623 9.475043 10.415208 40 H 7.130334 9.177376 8.989425 9.034942 9.971958 41 H 4.923532 7.137133 6.698029 6.582508 7.508553 42 H 5.270305 6.515806 2.260347 3.356434 3.554517 43 H 4.715030 6.956383 3.797844 2.586186 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181885 6.613656 6.142413 0.000000 10 N 15.679402 14.228798 13.668326 7.617097 0.000000 11 C 1.355269 1.320832 2.088357 7.811040 15.411917 12 C 1.322275 2.198669 1.340932 7.190747 14.595150 13 C 3.609398 2.432194 1.454953 4.901671 12.349651 14 C 4.488270 2.864514 2.437876 3.775629 11.377359 15 C 4.915404 3.691537 3.263983 3.600056 10.978078 16 C 5.555294 4.180300 4.192454 4.007708 11.111576 17 C 6.122090 5.108247 5.111468 4.807783 11.350952 18 C 6.361687 5.763210 5.466671 5.079967 11.219905 19 C 5.576881 5.237836 4.670611 5.041911 11.449511 20 C 4.686523 4.161542 3.462295 4.531233 11.492477 21 C 5.775035 4.321952 3.753618 2.410102 9.955199 22 C 7.085035 5.388728 5.041791 1.300436 8.874853 23 C 9.194630 7.251458 7.177776 2.308172 7.766692 24 C 9.301471 7.561541 7.250265 1.377887 6.863524 25 C 10.628107 8.973871 8.577753 2.459859 5.388413 26 C 11.808451 10.036648 9.746811 3.743277 4.831442 27 C 13.042238 11.338158 10.981776 4.881283 3.509006 28 C 13.212290 11.681729 11.180695 5.072599 2.595985 29 C 12.179378 10.793788 10.188020 4.224932 3.509205 30 C 10.851701 9.419305 8.846498 2.838540 4.832662 31 C 14.573343 13.090220 12.553223 6.476993 1.158039 32 H 2.151815 2.100871 3.128996 8.564103 16.167367 33 H 2.153131 3.226282 2.128805 7.334054 14.510965 34 H 5.897580 4.200367 4.476101 4.094640 11.189410 35 H 7.399911 6.847025 6.547237 5.493382 10.938765 36 H 6.015429 4.867964 4.027125 2.570921 9.722666 37 H 10.054396 8.028698 8.069320 3.351737 7.732572 38 H 11.851669 9.951823 9.798136 4.099837 5.634583 39 H 13.955107 12.179513 11.888641 5.847273 3.488699 40 H 12.497577 11.269324 10.562830 4.858258 3.489133 41 H 10.071920 8.789783 8.115132 2.463265 5.650651 42 H 3.932033 3.305301 2.070212 4.945983 12.132866 43 H 4.146371 2.796707 2.086459 5.128207 12.457042 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537076 0.000000 14 C 4.058524 3.622991 1.516489 0.000000 15 C 4.629375 4.123007 2.682801 1.561085 0.000000 16 C 5.025384 5.057716 3.890807 2.586368 1.481424 17 C 5.716865 5.738356 4.980421 3.819996 2.454092 18 C 6.261075 5.853345 5.294533 4.365571 2.817834 19 C 5.704960 4.907167 4.481132 3.867752 2.423450 20 C 4.782446 3.852294 3.153298 2.666041 1.471743 21 C 5.471581 4.789655 2.596771 1.469709 1.577365 22 C 6.610553 6.175744 3.881266 2.616003 2.671822 23 C 8.507138 8.406363 6.082140 4.783876 4.869887 24 C 8.797297 8.378387 6.037021 4.829448 4.722911 25 C 10.196250 9.648289 7.316586 6.184802 5.963660 26 C 11.282813 10.874418 8.502471 7.332029 7.178466 27 C 12.574590 12.065831 9.706723 8.583209 8.357158 28 C 12.881188 12.164749 9.877777 8.846273 8.505143 29 C 11.952398 11.092049 8.887266 7.932183 7.518711 30 C 10.587296 9.787392 7.557482 6.560809 6.186094 31 C 14.280109 13.503389 11.240088 10.244275 9.867140 32 H 1.080356 3.137476 4.463970 4.873788 5.391585 33 H 3.152772 1.080371 2.872419 4.072016 4.445569 34 H 5.138655 5.500283 4.171087 2.766560 2.224154 35 H 7.323303 6.900797 6.326382 5.359058 3.800854 36 H 5.939388 4.879073 2.758614 2.181422 2.210490 37 H 9.279970 9.329136 7.023064 5.722470 5.843477 38 H 11.212716 10.992932 8.606623 7.387150 7.346640 39 H 13.428555 13.008425 10.625915 9.478758 9.294072 40 H 12.381021 11.369695 9.269403 8.414277 7.924152 41 H 9.909871 8.971988 6.838725 5.934313 5.485706 42 H 4.145094 2.665496 1.087020 2.177646 2.912373 43 H 3.901944 3.166188 1.093314 2.117247 3.553110 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416193 1.452915 0.000000 19 C 2.759167 2.369416 1.346170 0.000000 20 C 2.442392 2.733629 2.358305 1.332827 0.000000 21 C 2.635642 3.735152 4.064132 3.638583 2.650386 22 C 3.088367 4.139081 4.661240 4.591741 3.875060 23 C 4.716085 5.576936 6.322568 6.625177 6.135171 24 C 4.820115 5.567362 6.005865 6.185847 5.769725 25 C 6.075337 6.647358 6.897890 7.102179 6.835431 26 C 7.137128 7.689811 8.054202 8.375348 8.134559 27 C 8.345661 8.795394 9.026499 9.347151 9.197912 28 C 8.632312 8.989459 8.995008 9.218585 9.148822 29 C 7.789073 8.126874 7.985814 8.088137 8.025004 30 C 6.479333 6.917583 6.872505 6.948666 6.786163 31 C 9.998295 10.283568 10.205786 10.433500 10.432273 32 H 5.543554 6.153930 6.824001 6.425071 5.615858 33 H 5.554467 6.156331 6.029258 4.912775 3.903018 34 H 1.082996 2.110161 3.400583 3.841918 3.432891 35 H 3.304215 2.190189 1.088596 2.162452 3.331261 36 H 3.477742 4.391170 4.382850 3.706785 2.727242 37 H 5.538719 6.343043 7.178220 7.586858 7.140636 38 H 7.180085 7.801556 8.349836 8.741094 8.442050 39 H 9.202444 9.649219 9.952393 10.335023 10.190192 40 H 8.292424 8.546815 8.225917 8.240700 8.248855 41 H 5.942077 6.362163 6.168201 6.101414 5.931935 42 H 4.316168 5.255653 5.274911 4.260177 2.958737 43 H 4.670121 5.864180 6.283161 5.524256 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889553 2.424057 0.000000 24 C 3.613879 2.216949 1.368231 0.000000 25 C 4.865887 3.587799 2.539922 1.475238 0.000000 26 C 6.101135 4.723534 3.020198 2.507346 1.401435 27 C 7.285839 5.975337 4.404329 3.778569 2.422152 28 C 7.450684 6.306145 5.207823 4.267557 2.792429 29 C 6.488075 5.517787 4.956004 3.765229 2.422362 30 C 5.126155 4.131383 3.775037 2.486000 1.400789 31 C 8.831458 7.726740 6.621630 5.705492 4.230375 32 H 6.296907 7.325075 9.051844 9.462816 10.891242 33 H 5.004949 6.456914 8.791557 8.601646 9.775817 34 H 2.958135 3.053642 4.256831 4.663248 6.006581 35 H 4.883042 5.287813 6.704093 6.300510 7.007237 36 H 1.085502 2.132784 4.487669 3.915025 4.949385 37 H 4.931486 3.482851 1.080120 2.213153 2.946141 38 H 6.298778 4.843966 2.718297 2.735406 2.162882 39 H 8.231345 6.870266 5.065251 4.654260 3.406316 40 H 6.949005 6.155079 5.899679 4.635166 3.406708 41 H 4.468466 3.732833 4.043507 2.677255 2.147343 42 H 2.751394 4.143582 6.476906 6.201940 7.348832 43 H 3.087870 4.117745 6.093373 6.142545 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790619 2.428170 1.399018 0.000000 30 C 2.416025 2.790843 2.407683 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455450 3.722541 32 H 11.914613 13.233884 13.614346 12.740388 11.365469 33 H 11.060168 12.182078 12.161516 11.015104 9.765862 34 H 6.922382 8.202373 8.661289 7.960901 6.634330 35 H 8.106240 8.962460 8.855235 7.870357 6.884532 36 H 6.273933 7.337931 7.316690 6.226620 4.934831 37 H 2.908713 4.244491 5.284235 5.315819 4.317789 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150271 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616920 9.731627 9.749144 8.657144 7.387674 43 H 8.526332 9.742064 9.984970 9.069837 7.752552 31 32 33 34 35 31 C 0.000000 32 H 15.026687 0.000000 33 H 13.451741 4.168979 0.000000 34 H 10.057374 5.527629 6.131608 0.000000 35 H 9.979698 7.853153 7.020098 4.186053 0.000000 36 H 8.635829 6.862500 4.858582 3.969159 5.131849 37 H 6.626503 9.746383 9.768468 4.951603 7.502005 38 H 4.586212 11.770026 11.276526 6.804402 8.461560 39 H 2.674239 14.047513 13.163642 8.978525 9.868099 40 H 2.674212 13.214431 11.194908 8.584275 8.049127 41 H 4.599808 10.737251 8.879240 6.247458 6.224338 42 H 11.057741 5.194289 2.568187 4.800134 6.248917 43 H 11.347465 4.809815 3.514367 4.755722 7.300284 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627832 2.240297 0.000000 39 H 8.339361 4.694286 2.459219 0.000000 40 H 6.545336 6.338987 4.959200 4.302043 0.000000 41 H 4.125775 4.793324 4.296660 4.958209 2.482234 42 H 2.485724 7.482170 8.852166 10.702931 8.919335 43 H 3.242410 6.968730 8.564208 10.616281 9.503296 41 42 43 41 H 0.000000 42 H 6.563696 0.000000 43 H 7.115988 1.780085 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278176 0.0637800 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4414691478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000348 0.000246 -0.000163 Rot= 1.000000 -0.000005 0.000002 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1950 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1944 63. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000000453 -0.000001701 2 9 0.000000622 0.000001391 -0.000000048 3 9 0.000000344 0.000000860 0.000001212 4 8 0.000000799 0.000000964 -0.000001497 5 1 0.000000062 0.000001595 -0.000000088 6 7 0.000000522 0.000002407 0.000000194 7 7 0.000000602 0.000001880 -0.000000715 8 7 0.000000069 0.000001427 0.000001396 9 7 0.000000786 -0.000000869 0.000000445 10 7 -0.000001078 -0.000003820 0.000001201 11 6 -0.000000069 0.000002321 -0.000000272 12 6 0.000000619 0.000001853 -0.000000396 13 6 0.000000109 0.000000967 0.000000065 14 6 -0.000000885 0.000001263 -0.000000647 15 6 0.000001621 0.000000457 0.000000162 16 6 -0.000001047 0.000001594 0.000000031 17 6 0.000000099 -0.000000235 0.000000092 18 6 0.000000495 0.000002646 0.000000666 19 6 -0.000000405 0.000000898 0.000000451 20 6 0.000000526 0.000001110 0.000001566 21 6 0.000000004 0.000000800 -0.000000653 22 6 -0.000000640 -0.000000905 0.000000334 23 6 0.000000535 -0.000001415 -0.000001555 24 6 -0.000000822 -0.000000297 -0.000001024 25 6 -0.000000321 -0.000001524 0.000000236 26 6 -0.000000904 -0.000002189 -0.000000501 27 6 -0.000000152 -0.000002211 0.000000076 28 6 -0.000000913 -0.000003402 0.000000178 29 6 -0.000000347 -0.000002030 0.000000780 30 6 0.000000044 -0.000001931 0.000000394 31 6 0.000000207 -0.000002461 -0.000000304 32 1 0.000000452 0.000002907 -0.000000765 33 1 0.000000370 0.000001897 0.000000806 34 1 0.000000277 0.000000945 -0.000000774 35 1 0.000000336 0.000000983 0.000001387 36 1 -0.000000039 -0.000000078 0.000000410 37 1 -0.000000208 -0.000000318 -0.000001161 38 1 -0.000000358 -0.000001935 -0.000001226 39 1 -0.000000561 -0.000002777 -0.000000801 40 1 -0.000000442 -0.000002409 0.000001037 41 1 -0.000000495 -0.000001553 0.000000708 42 1 0.000000059 0.000001215 0.000000626 43 1 0.000000097 0.000000434 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003820 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001149 RMS 0.000000290 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 69 82 83 84 86 87 88 89 93 94 95 102 108 110 111 112 119 120 121 122 123 124 130 131 132 134 135 DE= -1.21D-10 DEPred=-8.81D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00020 0.00187 0.00252 0.00616 Eigenvalues --- 0.00802 0.00837 0.01083 0.01493 0.01574 Eigenvalues --- 0.01749 0.01760 0.01838 0.01915 0.01968 Eigenvalues --- 0.02023 0.02069 0.02096 0.02134 0.02159 Eigenvalues --- 0.02167 0.02183 0.02205 0.02215 0.02264 Eigenvalues --- 0.02291 0.02457 0.02553 0.02647 0.02913 Eigenvalues --- 0.03045 0.03662 0.03768 0.04539 0.05050 Eigenvalues --- 0.05441 0.05618 0.05689 0.06206 0.06566 Eigenvalues --- 0.07251 0.08041 0.08431 0.09790 0.10277 Eigenvalues --- 0.11424 0.12835 0.13286 0.14387 0.14567 Eigenvalues --- 0.15112 0.15691 0.15873 0.15949 0.15991 Eigenvalues --- 0.16042 0.16669 0.17511 0.18427 0.20514 Eigenvalues --- 0.21063 0.21739 0.21947 0.22480 0.22896 Eigenvalues --- 0.22988 0.23777 0.24051 0.24290 0.24617 Eigenvalues --- 0.25116 0.25427 0.25790 0.27224 0.28090 Eigenvalues --- 0.28356 0.29541 0.30372 0.31590 0.31660 Eigenvalues --- 0.32408 0.33049 0.33791 0.34256 0.34577 Eigenvalues --- 0.34947 0.34955 0.35248 0.35377 0.35425 Eigenvalues --- 0.35480 0.35590 0.35613 0.35912 0.36039 Eigenvalues --- 0.36091 0.36421 0.37656 0.39896 0.40198 Eigenvalues --- 0.42605 0.42912 0.45018 0.45889 0.45995 Eigenvalues --- 0.46451 0.47633 0.48008 0.48949 0.49094 Eigenvalues --- 0.49922 0.51596 0.52260 0.52551 0.53632 Eigenvalues --- 0.54358 0.55778 0.56750 0.59461 0.60707 Eigenvalues --- 0.63767 0.65091 1.29072 Eigenvalue 1 is 8.97D-07 Eigenvector: D85 D86 D87 D5 D25 1 0.27416 0.23144 0.22216 -0.21257 0.20551 D24 D57 D7 D88 D48 1 0.19736 -0.19281 -0.19193 0.17944 0.16850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-9.48454283D-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=F Rises=F RFO-DIIS coefs: 1.46778 -0.46778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029954 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00002 -0.00002 3.29511 R2 3.23904 0.00000 -0.00000 -0.00002 -0.00002 3.23902 R3 2.53573 -0.00000 -0.00000 -0.00002 -0.00002 2.53571 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00003 -0.00003 1.84801 R6 2.60627 -0.00000 0.00000 -0.00007 -0.00007 2.60621 R7 2.56109 -0.00000 0.00000 0.00001 0.00001 2.56110 R8 2.49874 0.00000 0.00000 -0.00001 -0.00001 2.49873 R9 2.55184 0.00000 0.00000 0.00001 0.00001 2.55185 R10 2.49601 -0.00000 -0.00000 -0.00003 -0.00003 2.49598 R11 2.53399 0.00000 -0.00000 0.00004 0.00004 2.53404 R12 2.74946 -0.00000 -0.00000 0.00002 0.00002 2.74948 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60383 -0.00000 -0.00000 0.00003 0.00003 2.60386 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00001 0.00001 2.04161 R18 2.86575 -0.00000 0.00000 0.00006 0.00006 2.86581 R19 2.05417 0.00000 -0.00000 0.00001 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 0.00000 -0.00001 -0.00001 2.95002 R22 2.77735 -0.00000 -0.00000 -0.00001 -0.00001 2.77734 R23 2.79949 0.00000 -0.00000 0.00004 0.00004 2.79952 R24 2.78119 -0.00000 0.00000 -0.00011 -0.00011 2.78108 R25 2.98079 -0.00000 0.00000 0.00001 0.00002 2.98080 R26 2.54477 -0.00000 0.00000 -0.00002 -0.00002 2.54475 R27 2.04657 -0.00000 0.00000 -0.00001 -0.00001 2.04656 R28 2.74561 0.00000 -0.00000 0.00010 0.00010 2.74571 R29 2.54389 -0.00000 0.00000 0.00002 0.00002 2.54391 R30 2.05715 -0.00000 0.00000 0.00001 0.00001 2.05716 R31 2.51868 0.00000 -0.00000 0.00002 0.00002 2.51870 R32 2.79271 0.00000 -0.00000 0.00001 0.00001 2.79272 R33 2.05130 -0.00000 0.00000 -0.00002 -0.00002 2.05128 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00001 -0.00001 2.04112 R36 2.78780 0.00000 -0.00000 0.00003 0.00003 2.78782 R37 2.64833 0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00002 0.00002 2.61847 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00001 0.00001 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00002 0.00002 2.64378 R44 2.71732 0.00000 0.00000 0.00003 0.00003 2.71735 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 0.00000 -0.00002 -0.00002 2.04725 A1 1.55367 -0.00000 0.00000 0.00001 0.00001 1.55368 A2 1.87031 -0.00000 0.00000 0.00007 0.00007 1.87038 A3 1.79478 0.00000 -0.00000 -0.00001 -0.00001 1.79477 A4 1.79501 0.00000 -0.00000 0.00004 0.00004 1.79504 A5 1.91220 -0.00000 0.00000 -0.00005 -0.00005 1.91215 A6 2.09746 -0.00000 -0.00000 -0.00003 -0.00003 2.09744 A7 2.27349 0.00000 0.00000 0.00008 0.00008 2.27357 A8 1.94956 -0.00000 -0.00000 -0.00001 -0.00001 1.94955 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00001 0.00001 2.15964 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 -0.00000 0.00003 0.00003 1.92422 A13 2.21697 -0.00000 0.00000 0.00003 0.00003 2.21700 A14 2.14202 0.00000 -0.00000 -0.00005 -0.00006 2.14196 A15 1.92405 -0.00000 0.00000 0.00002 0.00002 1.92407 A16 1.88822 0.00000 0.00000 0.00006 0.00006 1.88828 A17 1.90417 0.00000 -0.00000 -0.00003 -0.00003 1.90415 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00006 -0.00006 1.87318 A20 1.91039 0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97951 -0.00000 0.00000 0.00004 0.00004 1.97954 A22 2.00568 0.00000 -0.00000 0.00005 0.00005 2.00573 A23 2.00206 0.00000 0.00000 0.00004 0.00004 2.00210 A24 2.11731 0.00000 0.00000 -0.00011 -0.00011 2.11720 A25 2.10861 0.00000 -0.00000 -0.00004 -0.00004 2.10857 A26 2.03184 -0.00000 -0.00000 -0.00001 -0.00001 2.03183 A27 2.14731 0.00000 0.00000 0.00012 0.00012 2.14743 A28 1.94764 0.00000 0.00000 -0.00003 -0.00003 1.94761 A29 2.07649 -0.00000 -0.00000 -0.00006 -0.00007 2.07643 A30 2.10662 -0.00000 -0.00000 0.00002 0.00002 2.10663 A31 2.10007 0.00000 0.00000 0.00002 0.00002 2.10009 A32 2.08542 -0.00000 -0.00000 -0.00000 -0.00001 2.08541 A33 2.09759 -0.00000 0.00000 -0.00001 -0.00001 2.09758 A34 2.10963 -0.00000 0.00000 0.00004 0.00004 2.10967 A35 2.07425 0.00000 0.00000 -0.00003 -0.00003 2.07422 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 -0.00000 0.00000 0.00002 0.00003 2.01785 A38 2.06517 0.00000 -0.00000 -0.00008 -0.00008 2.06510 A39 2.18079 0.00000 -0.00000 0.00004 0.00004 2.18083 A40 2.15295 0.00000 -0.00000 -0.00007 -0.00007 2.15288 A41 2.06057 -0.00000 0.00000 -0.00001 -0.00001 2.06055 A42 2.12883 0.00000 -0.00000 -0.00008 -0.00008 2.12874 A43 2.08532 0.00000 0.00000 0.00009 0.00009 2.08541 A44 2.18386 -0.00000 0.00000 -0.00009 -0.00009 2.18377 A45 2.03210 0.00000 -0.00000 0.00014 0.00014 2.03224 A46 2.12828 -0.00000 -0.00000 0.00007 0.00007 2.12835 A47 1.93502 0.00000 0.00000 0.00003 0.00003 1.93505 A48 1.94959 0.00000 -0.00000 -0.00008 -0.00008 1.94951 A49 1.99285 0.00000 -0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00002 -0.00002 2.19236 A51 2.09789 -0.00000 0.00000 0.00001 0.00001 2.09790 A52 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.09989 0.00000 0.00000 0.00008 0.00008 2.09997 A54 2.25115 -0.00000 -0.00000 -0.00008 -0.00008 2.25106 A55 1.99648 -0.00000 0.00000 -0.00001 -0.00001 1.99648 A56 2.07836 0.00000 0.00000 0.00005 0.00005 2.07842 A57 2.20832 -0.00000 -0.00000 -0.00004 -0.00005 2.20828 A58 2.11660 0.00000 -0.00000 0.00002 0.00002 2.11661 A59 2.08747 -0.00000 0.00000 -0.00002 -0.00002 2.08745 A60 2.07912 -0.00000 0.00000 0.00000 0.00001 2.07913 A61 2.10662 -0.00000 -0.00000 -0.00001 -0.00001 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00001 -0.00001 2.10130 A63 2.07525 0.00000 0.00000 0.00001 0.00001 2.07526 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 -0.00000 -0.00000 0.00001 0.00001 2.10226 A66 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 A67 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 A68 2.09089 0.00000 -0.00000 0.00001 0.00000 2.09090 A69 2.09227 -0.00000 -0.00000 -0.00001 -0.00001 2.09226 A70 2.08729 -0.00000 -0.00000 -0.00001 -0.00001 2.08728 A71 2.09338 -0.00000 0.00000 -0.00002 -0.00002 2.09336 A72 2.10251 0.00000 0.00000 0.00003 0.00003 2.10254 A73 2.10620 0.00000 -0.00000 0.00001 0.00001 2.10621 A74 2.07835 -0.00000 0.00000 -0.00003 -0.00002 2.07832 A75 2.09864 -0.00000 -0.00000 0.00002 0.00002 2.09866 A76 3.14170 -0.00000 0.00000 -0.00021 -0.00021 3.14150 A77 3.14164 -0.00000 0.00000 0.00008 0.00009 3.14173 D1 0.00857 0.00000 -0.00000 -0.00002 -0.00002 0.00855 D2 3.13760 0.00000 -0.00001 -0.00015 -0.00016 3.13744 D3 -0.00895 0.00000 -0.00000 -0.00002 -0.00002 -0.00897 D4 3.13220 -0.00000 -0.00002 -0.00001 -0.00003 3.13217 D5 -0.89827 -0.00000 0.00001 0.00034 0.00035 -0.89792 D6 1.64394 -0.00000 0.00001 0.00027 0.00028 1.64422 D7 2.86347 0.00000 0.00001 0.00031 0.00032 2.86379 D8 -0.00672 -0.00000 0.00000 -0.00005 -0.00005 -0.00676 D9 3.13458 -0.00000 0.00000 -0.00004 -0.00004 3.13454 D10 0.00549 0.00000 -0.00000 0.00006 0.00006 0.00555 D11 -3.13144 0.00000 0.00000 -0.00012 -0.00012 -3.13156 D12 -0.00131 -0.00000 -0.00000 0.00003 0.00003 -0.00128 D13 3.13372 -0.00000 0.00000 -0.00006 -0.00006 3.13366 D14 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D15 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 0.00000 0.00000 -0.00006 -0.00006 -0.00287 D17 3.13436 0.00000 0.00000 0.00011 0.00011 3.13447 D18 -3.13697 0.00000 -0.00000 0.00004 0.00004 -3.13693 D19 0.00020 0.00000 -0.00001 0.00022 0.00022 0.00042 D20 -0.82725 0.00000 -0.00002 -0.00014 -0.00016 -0.82740 D21 -2.98059 0.00000 -0.00002 -0.00019 -0.00021 -2.98080 D22 1.22564 -0.00000 -0.00002 -0.00021 -0.00023 1.22541 D23 2.30624 0.00000 -0.00001 -0.00026 -0.00027 2.30597 D24 0.15290 0.00000 -0.00001 -0.00031 -0.00032 0.15258 D25 -1.92406 -0.00000 -0.00001 -0.00033 -0.00034 -1.92440 D26 -0.00562 -0.00000 0.00001 0.00004 0.00005 -0.00557 D27 -3.13539 -0.00000 0.00002 0.00017 0.00018 -3.13520 D28 -0.00157 0.00000 -0.00001 -0.00006 -0.00007 -0.00164 D29 -3.13792 0.00000 -0.00001 0.00003 0.00002 -3.13790 D30 1.20809 -0.00000 -0.00000 -0.00021 -0.00021 1.20788 D31 -1.29143 -0.00000 0.00000 -0.00020 -0.00020 -1.29163 D32 -2.59553 -0.00000 -0.00000 -0.00014 -0.00014 -2.59567 D33 -2.96605 -0.00000 0.00000 -0.00012 -0.00012 -2.96617 D34 0.81761 -0.00000 0.00000 -0.00011 -0.00011 0.81751 D35 -0.48649 -0.00000 0.00000 -0.00005 -0.00005 -0.48654 D36 -0.86381 0.00000 -0.00000 -0.00015 -0.00015 -0.86397 D37 2.91985 0.00000 0.00000 -0.00014 -0.00014 2.91971 D38 1.61575 0.00000 0.00000 -0.00009 -0.00008 1.61566 D39 -0.03982 0.00000 0.00000 0.00010 0.00010 -0.03972 D40 -2.56006 -0.00000 0.00000 -0.00002 -0.00002 -2.56008 D41 2.45084 -0.00000 0.00000 0.00008 0.00008 2.45092 D42 -0.06940 -0.00000 0.00000 -0.00004 -0.00004 -0.06944 D43 0.07408 -0.00000 -0.00000 0.00007 0.00007 0.07414 D44 2.66964 -0.00000 -0.00000 -0.00002 -0.00002 2.66962 D45 -2.39757 0.00000 -0.00000 -0.00000 -0.00000 -2.39757 D46 0.19800 0.00000 -0.00000 -0.00009 -0.00009 0.19790 D47 -2.86957 0.00000 -0.00000 -0.00023 -0.00023 -2.86980 D48 0.28714 -0.00000 -0.00000 -0.00029 -0.00029 0.28685 D49 -0.28055 0.00000 0.00000 -0.00007 -0.00007 -0.28062 D50 2.87616 -0.00000 0.00000 -0.00013 -0.00013 2.87603 D51 2.30013 0.00000 -0.00000 -0.00020 -0.00020 2.29993 D52 -0.82635 -0.00000 -0.00000 -0.00026 -0.00026 -0.82661 D53 0.06117 -0.00000 -0.00000 0.00028 0.00027 0.06144 D54 3.06602 -0.00000 0.00000 0.00019 0.00020 3.06621 D55 -2.48519 -0.00000 -0.00001 0.00016 0.00015 -2.48504 D56 0.51966 -0.00000 -0.00000 0.00008 0.00008 0.51974 D57 1.22830 0.00000 -0.00000 0.00032 0.00032 1.22862 D58 -2.05003 -0.00000 0.00000 0.00024 0.00024 -2.04979 D59 -0.20680 0.00000 -0.00000 0.00015 0.00015 -0.20665 D60 -2.55869 0.00000 -0.00000 0.00016 0.00016 -2.55852 D61 2.32187 0.00000 -0.00000 -0.00000 -0.00001 2.32186 D62 -0.03001 0.00000 -0.00000 0.00000 -0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 0.00007 0.00007 3.13395 D64 -0.21011 -0.00000 -0.00000 0.00012 0.00012 -0.20999 D65 -0.02293 0.00000 -0.00000 0.00013 0.00013 -0.02280 D66 2.91626 0.00000 0.00000 0.00019 0.00019 2.91644 D67 -2.83404 -0.00000 0.00000 -0.00008 -0.00008 -2.83412 D68 0.50736 0.00000 -0.00000 -0.00004 -0.00005 0.50731 D69 0.50584 -0.00000 -0.00000 -0.00015 -0.00015 0.50569 D70 -2.43595 0.00000 -0.00001 -0.00011 -0.00011 -2.43606 D71 -0.27009 -0.00000 0.00000 0.00013 0.00013 -0.26997 D72 2.65670 -0.00000 0.00001 0.00007 0.00007 2.65677 D73 2.74735 0.00000 0.00001 -0.00019 -0.00019 2.74716 D74 -0.25197 0.00000 0.00000 -0.00011 -0.00011 -0.25208 D75 -0.11177 -0.00000 -0.00001 0.00006 0.00005 -0.11172 D76 3.01656 0.00000 -0.00001 -0.00009 -0.00010 3.01646 D77 1.20787 -0.00000 -0.00001 0.00005 0.00004 1.20791 D78 -1.94699 -0.00000 -0.00001 -0.00009 -0.00011 -1.94709 D79 -2.72919 -0.00000 -0.00001 0.00008 0.00007 -2.72911 D80 0.39914 0.00000 -0.00001 -0.00006 -0.00007 0.39907 D81 0.00799 -0.00000 0.00001 0.00004 0.00005 0.00804 D82 -3.13931 -0.00000 0.00000 -0.00005 -0.00005 -3.13935 D83 -3.13312 -0.00000 0.00002 0.00004 0.00006 -3.13306 D84 0.00277 0.00000 0.00001 -0.00005 -0.00004 0.00273 D85 -3.06501 -0.00000 0.00018 -0.00045 -0.00028 -3.06529 D86 0.07791 0.00000 0.00017 -0.00037 -0.00019 0.07772 D87 0.08253 -0.00000 0.00019 -0.00036 -0.00017 0.08235 D88 -3.05774 -0.00000 0.00018 -0.00027 -0.00009 -3.05783 D89 -3.13571 0.00000 0.00001 0.00006 0.00007 -3.13564 D90 0.01117 0.00000 0.00002 0.00001 0.00003 0.01120 D91 0.00456 -0.00000 0.00001 -0.00002 -0.00001 0.00455 D92 -3.13175 -0.00000 0.00003 -0.00007 -0.00005 -3.13180 D93 3.13676 -0.00000 -0.00000 -0.00005 -0.00006 3.13670 D94 -0.00377 0.00000 -0.00001 -0.00004 -0.00005 -0.00382 D95 -0.00353 -0.00000 -0.00001 0.00003 0.00002 -0.00351 D96 3.13912 0.00000 -0.00001 0.00004 0.00003 3.13915 D97 -0.00233 0.00000 -0.00001 0.00001 0.00001 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00005 -0.00005 -3.14143 D99 3.13406 0.00000 -0.00002 0.00007 0.00004 3.13410 D100 -0.00500 -0.00000 -0.00001 0.00000 -0.00001 -0.00501 D101 -0.00098 -0.00000 0.00000 -0.00002 -0.00002 -0.00099 D102 -3.14108 -0.00000 0.00000 -0.00002 -0.00002 -3.14110 D103 3.13809 0.00000 -0.00001 0.00005 0.00004 3.13813 D104 -0.00201 0.00000 -0.00001 0.00004 0.00004 -0.00197 D105 0.00198 0.00000 0.00000 0.00003 0.00003 0.00202 D106 -3.14074 -0.00000 0.00000 0.00000 0.00001 -3.14073 D107 -3.14110 0.00000 -0.00000 0.00003 0.00003 -3.14107 D108 -0.00063 -0.00000 0.00000 0.00001 0.00001 -0.00062 D109 0.00030 0.00000 0.00000 -0.00004 -0.00004 0.00026 D110 3.14082 -0.00000 0.00000 -0.00004 -0.00004 3.14078 D111 -3.14016 0.00000 -0.00000 -0.00001 -0.00001 -3.14017 D112 0.00036 -0.00000 0.00000 -0.00002 -0.00002 0.00034 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001926 0.000006 NO RMS Displacement 0.000300 0.000004 NO Predicted change in Energy=-3.554803D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649522 5.300114 7.297956 2 9 0 -1.112117 7.919299 3.844047 3 9 0 3.887865 9.620589 3.884208 4 8 0 3.115779 5.624459 4.903920 5 1 0 3.257374 5.387544 3.965750 6 7 0 5.254004 7.458315 0.949290 7 7 0 4.348217 6.054093 2.457348 8 7 0 4.950418 7.089244 3.081321 9 7 0 2.054656 7.542793 8.479327 10 7 0 -0.391322 9.414090 15.446200 11 6 0 4.553502 6.321330 1.180241 12 6 0 5.481950 7.915672 2.168824 13 6 0 4.939561 7.174058 4.533767 14 6 0 3.540142 6.926976 5.063309 15 6 0 2.419402 8.005177 4.927659 16 6 0 1.063653 7.508444 4.596184 17 6 0 0.116829 8.358699 4.155750 18 6 0 0.344819 9.790123 4.256528 19 6 0 1.632305 10.179581 4.202631 20 6 0 2.657985 9.344163 4.365474 21 6 0 3.076123 7.577793 6.296661 22 6 0 2.297305 6.917627 7.365137 23 6 0 1.011548 5.521799 8.873294 24 6 0 1.324907 6.764821 9.351588 25 6 0 0.953898 7.318389 10.667750 26 6 0 0.291668 6.537737 11.624859 27 6 0 -0.057493 7.071894 12.854797 28 6 0 0.257822 8.405173 13.144046 29 6 0 0.922221 9.194795 12.199402 30 6 0 1.265695 8.649894 10.971205 31 6 0 -0.101784 8.964101 14.419197 32 1 0 4.184896 5.674223 0.397585 33 1 0 6.010064 8.819340 2.436578 34 1 0 0.834917 6.457637 4.724087 35 1 0 -0.487105 10.425871 4.554484 36 1 0 3.703186 8.372056 6.689379 37 1 0 0.448796 4.732512 9.349727 38 1 0 0.048388 5.501926 11.415121 39 1 0 -0.569559 6.464311 13.592248 40 1 0 1.164056 10.226199 12.430199 41 1 0 1.779664 9.252013 10.231644 42 1 0 5.326093 8.148983 4.819658 43 1 0 5.585151 6.392145 4.942618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139676 0.000000 3 F 5.943934 5.281649 0.000000 4 O 2.826042 4.925924 4.195829 0.000000 5 H 3.700868 5.051440 4.280518 0.977927 0.000000 6 N 7.612863 7.008539 3.893008 4.855321 4.168172 7 N 5.593114 5.934406 3.868817 2.772942 1.977247 8 N 5.645965 6.166448 2.860306 2.972098 2.558203 9 N 2.566978 5.626369 5.365911 4.193986 5.144317 10 N 9.353273 11.720235 12.330196 11.738855 12.701448 11 C 6.848534 6.461316 4.317362 4.051970 3.211069 12 C 6.916404 6.803536 2.896617 4.281259 3.816951 13 C 4.687938 6.136278 2.741077 2.421664 2.518736 14 C 3.348846 4.910684 2.960868 1.379145 1.911661 15 C 3.678096 3.695025 2.419655 2.480589 2.911953 16 C 3.538296 2.338479 3.597810 2.802735 3.115779 17 C 4.645164 1.341841 3.985827 4.126685 4.327457 18 C 5.577877 2.406820 3.566586 5.044808 5.286798 19 C 5.778454 3.573417 2.345510 4.841657 5.065627 20 C 5.096154 4.063963 1.349308 3.786252 4.021677 21 C 2.868031 4.865520 3.263720 2.399336 3.203621 22 C 1.743698 5.002558 4.685376 2.898236 3.849509 23 C 1.714014 5.962490 7.068540 4.493802 5.398680 24 C 2.543254 6.132284 6.679551 4.928427 5.885454 25 C 3.989089 7.154889 7.741106 6.384736 7.345132 26 C 4.700805 8.026230 9.074926 7.347156 8.293389 27 C 6.077136 9.111748 10.125866 8.682233 9.635379 28 C 6.764243 9.412905 10.019932 9.154232 10.116546 29 C 6.302513 8.693525 8.838484 8.413266 9.367023 30 C 4.986090 7.548784 7.618631 7.027660 7.980357 31 C 8.197801 10.674558 11.284249 10.585198 11.547738 32 H 7.360924 6.706476 5.274331 4.631689 3.697876 33 H 7.418374 7.315497 2.690978 4.967085 4.657564 34 H 2.937387 2.588797 4.475505 2.434924 2.754718 35 H 6.193964 2.679228 4.498679 6.013022 6.304956 36 H 3.744960 5.611420 3.076024 3.328994 4.064999 37 H 2.444111 6.550158 8.098912 5.260567 6.107731 38 H 4.422150 8.031913 9.403171 7.198586 8.111954 39 H 6.774790 9.871108 11.138974 9.474919 10.415099 40 H 7.130351 9.177405 8.989987 9.034938 9.972034 41 H 4.923511 7.137221 6.698530 6.582476 7.508607 42 H 5.270217 6.515759 2.260352 3.356458 3.554477 43 H 4.714798 6.956468 3.797876 2.586240 2.716991 6 7 8 9 10 6 N 0.000000 7 N 2.250895 0.000000 8 N 2.184933 1.350381 0.000000 9 N 8.181957 6.613689 6.142443 0.000000 10 N 15.679770 14.228953 13.668553 7.617210 0.000000 11 C 1.355277 1.320817 2.088382 7.811072 15.412139 12 C 1.322271 2.198653 1.340954 7.190815 14.595523 13 C 3.609454 2.432186 1.454961 4.901641 12.349787 14 C 4.488296 2.864602 2.437927 3.775589 11.377459 15 C 4.915429 3.691814 3.264037 3.600164 10.978384 16 C 5.555303 4.180684 4.192551 4.007751 11.111764 17 C 6.122307 5.108857 5.111702 4.807723 11.351050 18 C 6.362016 5.763867 5.466937 5.079966 11.220163 19 C 5.577295 5.238496 4.670909 5.041939 11.449842 20 C 4.686795 4.162018 3.462507 4.531305 11.492853 21 C 5.775103 4.322061 3.753675 2.410114 9.955362 22 C 7.085020 5.388723 5.041780 1.300434 8.874943 23 C 9.194475 7.251280 7.177642 2.308182 7.766663 24 C 9.301470 7.561487 7.250230 1.377903 6.863554 25 C 10.628215 8.973881 8.577796 2.459923 5.388429 26 C 11.808473 10.036572 9.746803 3.743347 4.831411 27 C 13.042333 11.338129 10.981818 4.881359 3.508945 28 C 13.212511 11.681799 11.180812 5.072664 2.596000 29 C 12.179685 10.793937 10.188186 4.224983 3.509299 30 C 10.851970 9.419442 8.846642 2.838589 4.832731 31 C 14.573616 13.090321 12.553377 6.477068 1.158040 32 H 2.151825 2.100856 3.129017 8.564112 16.167535 33 H 2.153148 3.226261 2.128797 7.334142 14.511435 34 H 5.897353 4.200503 4.476043 4.094771 11.189637 35 H 7.400280 6.847683 6.547515 5.493366 10.939029 36 H 6.015695 4.868173 4.027316 2.570844 9.722795 37 H 10.054221 8.028508 8.069182 3.351726 7.732397 38 H 11.851562 9.951639 9.798047 4.099896 5.634534 39 H 13.955153 12.179441 11.888661 5.847357 3.488568 40 H 12.498006 11.269566 10.563075 4.858316 3.489267 41 H 10.072264 8.789985 8.115318 2.463264 5.650756 42 H 3.932171 3.305347 2.070264 4.946002 12.133125 43 H 4.146450 2.796579 2.086447 5.128030 12.456951 11 12 13 14 15 11 C 0.000000 12 C 2.093141 0.000000 13 C 3.481713 2.537150 0.000000 14 C 4.058562 3.623007 1.516522 0.000000 15 C 4.629564 4.122909 2.682743 1.561082 0.000000 16 C 5.025630 5.057594 3.890807 2.586370 1.481443 17 C 5.717394 5.738350 4.980464 3.820022 2.454111 18 C 6.261715 5.853390 5.294554 4.365615 2.817861 19 C 5.705640 4.907282 4.481156 3.867822 2.423472 20 C 4.782908 3.852354 3.153294 2.666077 1.471686 21 C 5.471663 4.789697 2.596767 1.469704 1.577373 22 C 6.610517 6.175737 3.881228 2.615940 2.671886 23 C 8.506924 8.406250 6.082002 4.783754 4.870037 24 C 8.797239 8.378398 6.036936 4.829378 4.723087 25 C 10.196278 9.648406 7.316562 6.184789 5.963894 26 C 11.282735 10.874481 8.502435 7.331987 7.178658 27 C 12.574573 12.065961 9.706726 8.583197 8.357365 28 C 12.881300 12.164975 9.877815 8.846298 8.505377 29 C 11.952611 11.092329 8.887314 7.932234 7.518976 30 C 10.587485 9.787634 7.557511 6.560852 6.186368 31 C 14.280262 13.503663 11.240158 10.244322 9.867382 32 H 1.080356 3.137472 4.463970 4.873816 5.391835 33 H 3.152778 1.080376 2.872478 4.072011 4.445357 34 H 5.138608 5.500013 4.171041 2.766513 2.224165 35 H 7.323967 6.900875 6.326406 5.359093 3.800894 36 H 5.939622 4.879313 2.758710 2.181499 2.210511 37 H 9.279733 9.329014 7.022933 5.722366 5.843656 38 H 11.212504 10.992896 8.606546 7.387058 7.346778 39 H 13.428481 13.008528 10.625922 9.478739 9.294259 40 H 12.381353 11.370073 9.269501 8.414376 7.924453 41 H 9.910145 8.972279 6.838761 5.934371 5.485994 42 H 4.145186 2.665642 1.087022 2.177679 2.912250 43 H 3.901896 3.166341 1.093313 2.117232 3.553036 16 17 18 19 20 16 C 0.000000 17 C 1.346622 0.000000 18 C 2.416225 1.452966 0.000000 19 C 2.759207 2.369489 1.346180 0.000000 20 C 2.442333 2.733606 2.358280 1.332839 0.000000 21 C 2.635615 3.735068 4.064057 3.638526 2.650356 22 C 3.088376 4.139002 4.661210 4.591733 3.875068 23 C 4.716264 5.577073 6.322787 6.625358 6.135281 24 C 4.820279 5.567462 6.006051 6.186019 5.769873 25 C 6.075531 6.647486 6.898131 7.102423 6.835668 26 C 7.137262 7.689868 8.054387 8.375548 8.134751 27 C 8.345792 8.795436 9.026675 9.347359 9.198133 28 C 8.632464 8.989522 8.995200 9.218819 9.149088 29 C 7.789269 8.126996 7.986054 8.088410 8.025311 30 C 6.479554 6.917739 6.872773 6.948952 6.786469 31 C 9.998438 10.283611 10.205959 10.433728 10.432552 32 H 5.543894 6.154623 6.824827 6.425912 5.616410 33 H 5.554217 6.156132 6.029066 4.912634 3.902885 34 H 1.082993 2.110140 3.400627 3.841953 3.432814 35 H 3.304235 2.190188 1.088601 2.162489 3.331277 36 H 3.477704 4.391060 4.382727 3.706697 2.727264 37 H 5.538955 6.343251 7.178503 7.587084 7.140772 38 H 7.180166 7.801558 8.349967 8.741239 8.442175 39 H 9.202541 9.649214 9.952525 10.335199 10.190385 40 H 8.292652 8.546974 8.226190 8.241014 8.249219 41 H 5.942316 6.362352 6.168496 6.101729 5.932276 42 H 4.316090 5.255587 5.274803 4.260061 2.958638 43 H 4.670127 5.864217 6.283156 5.524241 4.197119 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889553 2.424055 0.000000 24 C 3.613898 2.216956 1.368232 0.000000 25 C 4.865958 3.587841 2.539907 1.475252 0.000000 26 C 6.101197 4.723572 3.020176 2.507372 1.401437 27 C 7.285921 5.975386 4.404317 3.778598 2.422158 28 C 7.450776 6.306193 5.207808 4.267571 2.792430 29 C 6.488170 5.517832 4.955993 3.765233 2.422367 30 C 5.126247 4.131427 3.775022 2.485994 1.400788 31 C 8.831565 7.726800 6.621630 5.705519 4.230389 32 H 6.296987 7.325015 9.051576 9.462722 10.891231 33 H 5.004967 6.456918 8.791488 8.601692 9.775984 34 H 2.958164 3.053738 4.257101 4.663498 6.006844 35 H 4.882962 5.287767 6.704327 6.300704 7.007492 36 H 1.085491 2.132725 4.487579 3.914943 4.949367 37 H 4.931499 3.482859 1.080117 2.213109 2.946027 38 H 6.298813 4.843987 2.718264 2.735429 2.162880 39 H 8.231429 6.870320 5.065249 4.654299 3.406326 40 H 6.949126 6.155141 5.899679 4.635177 3.406722 41 H 4.468547 3.732850 4.043465 2.677206 2.147319 42 H 2.751393 4.143581 6.476833 6.201918 7.348888 43 H 3.087785 4.117604 6.093075 6.142278 7.421830 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407570 1.400258 0.000000 29 C 2.790637 2.428187 1.399029 0.000000 30 C 2.416030 2.790848 2.407683 1.386853 0.000000 31 C 3.721609 2.455556 1.437960 2.455463 3.722550 32 H 11.914469 13.233801 13.614414 12.740579 11.365640 33 H 11.060302 12.182287 12.161813 11.015437 9.766146 34 H 6.922586 8.202570 8.661503 7.961155 6.634609 35 H 8.106434 8.962640 8.855433 7.870611 6.884817 36 H 6.273926 7.337951 7.316718 6.226638 4.934834 37 H 2.908566 4.244356 5.284105 5.315708 4.317684 38 H 1.084472 2.132762 3.385540 3.875043 3.404203 39 H 2.148888 1.084066 2.156939 3.408954 3.874893 40 H 3.874841 3.409122 2.155684 1.084226 2.150287 41 H 3.394477 3.874145 3.393409 2.147220 1.083356 42 H 8.616978 9.731731 9.749279 8.657276 7.387778 43 H 8.526107 9.741872 9.984795 9.069657 7.752353 31 32 33 34 35 31 C 0.000000 32 H 15.026794 0.000000 33 H 13.452093 4.168991 0.000000 34 H 10.057581 5.527632 6.131271 0.000000 35 H 9.979870 7.854016 7.019948 4.186094 0.000000 36 H 8.635879 6.862726 4.858813 3.969173 5.131711 37 H 6.626388 9.746081 9.768393 4.951938 7.502306 38 H 4.586249 11.769728 11.276571 6.804554 8.461697 39 H 2.674249 14.047355 13.163835 8.978690 9.868228 40 H 2.674202 13.214756 11.195334 8.584554 8.049415 41 H 4.599820 10.737525 8.879558 6.247741 6.224655 42 H 11.057912 5.194371 2.568320 4.800046 6.248825 43 H 11.347323 4.809724 3.514551 4.755708 7.300266 36 37 38 39 40 36 H 0.000000 37 H 5.560107 0.000000 38 H 6.627808 2.240129 0.000000 39 H 8.339390 4.694162 2.459252 0.000000 40 H 6.545384 6.338889 4.959219 4.302044 0.000000 41 H 4.125761 4.793212 4.296637 4.958204 2.482268 42 H 2.485849 7.482100 8.852187 10.703044 8.919513 43 H 3.242378 6.968438 8.563967 10.616108 9.503153 41 42 43 41 H 0.000000 42 H 6.563797 0.000000 43 H 7.115784 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278130 0.0637794 0.0619089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4234020948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000251 0.000200 -0.000140 Rot= 1.000000 -0.000004 -0.000000 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2332 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2010 747. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387518 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005052 -0.000010438 -0.000001967 2 9 -0.000004611 -0.000003299 -0.000003984 3 9 0.000009504 0.000001169 0.000002423 4 8 -0.000005638 -0.000009622 0.000016852 5 1 0.000002113 0.000003012 -0.000016551 6 7 -0.000006931 0.000003812 0.000006961 7 7 -0.000005809 -0.000007118 0.000015372 8 7 -0.000007162 0.000009446 -0.000021653 9 7 0.000000383 -0.000006267 0.000019962 10 7 0.000000519 0.000002661 -0.000006519 11 6 0.000005178 0.000007425 -0.000006843 12 6 0.000015277 -0.000002041 0.000023503 13 6 -0.000006584 -0.000013353 0.000007336 14 6 0.000032690 0.000044148 -0.000022653 15 6 -0.000037860 -0.000033087 0.000013167 16 6 0.000003506 -0.000004059 0.000001238 17 6 0.000015436 0.000039320 -0.000002204 18 6 -0.000001305 -0.000020451 0.000011036 19 6 -0.000017496 -0.000017822 0.000004023 20 6 0.000013632 0.000032490 -0.000019540 21 6 -0.000010285 -0.000011361 0.000007993 22 6 -0.000002610 0.000001469 -0.000002177 23 6 0.000003102 0.000008235 0.000005313 24 6 -0.000008676 0.000003962 -0.000007821 25 6 0.000000306 0.000002462 -0.000009471 26 6 -0.000000070 0.000001000 0.000002724 27 6 0.000000031 0.000001186 -0.000005850 28 6 0.000003649 0.000010083 -0.000001529 29 6 -0.000007274 -0.000010208 0.000006287 30 6 0.000000470 -0.000003930 0.000005101 31 6 -0.000000214 -0.000022611 0.000002783 32 1 0.000001437 0.000003191 -0.000001076 33 1 -0.000004494 0.000002849 -0.000004663 34 1 -0.000000205 -0.000001657 0.000005517 35 1 0.000005259 0.000004471 -0.000001700 36 1 0.000011990 0.000003639 -0.000006075 37 1 0.000000837 -0.000007032 -0.000006207 38 1 -0.000000348 -0.000000627 0.000001772 39 1 0.000000543 -0.000004364 -0.000000646 40 1 0.000000075 -0.000002265 -0.000001231 41 1 0.000003466 0.000004043 -0.000002808 42 1 -0.000002031 -0.000000205 -0.000003909 43 1 0.000005246 0.000001745 -0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044148 RMS 0.000011376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024162 RMS 0.000005885 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= 2.63D-08 DEPred=-3.55D-10 R=-7.41D+01 Trust test=-7.41D+01 RLast= 1.54D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00001 0.00034 0.00196 0.00285 0.00730 Eigenvalues --- 0.00830 0.01042 0.01333 0.01536 0.01700 Eigenvalues --- 0.01729 0.01830 0.01879 0.01950 0.02001 Eigenvalues --- 0.02058 0.02069 0.02116 0.02143 0.02165 Eigenvalues --- 0.02178 0.02188 0.02205 0.02212 0.02268 Eigenvalues --- 0.02395 0.02516 0.02549 0.02726 0.02885 Eigenvalues --- 0.03246 0.03615 0.04045 0.04907 0.05138 Eigenvalues --- 0.05434 0.05618 0.05938 0.06391 0.07080 Eigenvalues --- 0.07415 0.08092 0.09021 0.10129 0.10741 Eigenvalues --- 0.11445 0.13086 0.13979 0.14320 0.14552 Eigenvalues --- 0.15236 0.15687 0.15851 0.15963 0.15995 Eigenvalues --- 0.16145 0.17123 0.17878 0.18850 0.20425 Eigenvalues --- 0.21152 0.21713 0.21940 0.22486 0.22923 Eigenvalues --- 0.23359 0.23895 0.24063 0.24279 0.24580 Eigenvalues --- 0.25147 0.25432 0.25685 0.27242 0.28018 Eigenvalues --- 0.28962 0.29847 0.30467 0.31532 0.31772 Eigenvalues --- 0.32162 0.32956 0.33829 0.34259 0.34745 Eigenvalues --- 0.34940 0.34960 0.35259 0.35372 0.35427 Eigenvalues --- 0.35484 0.35537 0.35658 0.35926 0.36073 Eigenvalues --- 0.36135 0.36614 0.38192 0.39371 0.40614 Eigenvalues --- 0.42447 0.43136 0.44231 0.45869 0.46013 Eigenvalues --- 0.46103 0.47125 0.48239 0.48730 0.49182 Eigenvalues --- 0.49783 0.51395 0.51554 0.52534 0.53457 Eigenvalues --- 0.53994 0.55574 0.56666 0.59233 0.60654 Eigenvalues --- 0.63551 0.65407 1.29086 Eigenvalue 1 is 1.09D-05 Eigenvector: D88 D87 D86 D85 D57 1 0.43787 0.43514 0.41423 0.41149 -0.13595 D53 D75 D79 D55 D77 1 -0.12437 -0.11689 -0.11416 -0.10464 -0.10313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.29631761D-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=T Rises=F RFO-DIIS coefs: -0.33086 2.07812 -0.74725 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042928 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 0.00001 0.00003 -0.00001 0.00002 3.29513 R2 3.23902 0.00000 0.00002 -0.00001 0.00002 3.23903 R3 2.53571 0.00001 0.00003 -0.00000 0.00003 2.53574 R4 2.54982 0.00001 -0.00000 -0.00000 -0.00001 2.54982 R5 1.84801 0.00001 0.00003 -0.00002 0.00001 1.84803 R6 2.60621 0.00001 0.00009 -0.00003 0.00006 2.60627 R7 2.56110 -0.00000 -0.00002 0.00001 -0.00001 2.56110 R8 2.49873 -0.00000 0.00001 0.00001 0.00002 2.49875 R9 2.55185 -0.00000 -0.00001 0.00000 -0.00001 2.55184 R10 2.49598 0.00001 0.00004 -0.00001 0.00002 2.49601 R11 2.53404 -0.00001 -0.00006 0.00001 -0.00004 2.53399 R12 2.74948 -0.00001 -0.00002 0.00001 -0.00001 2.74947 R13 2.45746 0.00000 0.00001 0.00000 0.00001 2.45747 R14 2.60386 -0.00002 -0.00004 0.00001 -0.00003 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00001 0.00000 -0.00001 2.04161 R18 2.86581 -0.00001 -0.00008 0.00002 -0.00006 2.86575 R19 2.05417 -0.00000 -0.00001 0.00000 -0.00001 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 0.00001 0.00002 0.00002 2.95004 R22 2.77734 0.00000 0.00001 -0.00001 0.00000 2.77734 R23 2.79952 -0.00001 -0.00005 0.00000 -0.00005 2.79947 R24 2.78108 0.00002 0.00014 -0.00005 0.00010 2.78118 R25 2.98080 -0.00000 -0.00002 -0.00000 -0.00002 2.98079 R26 2.54475 0.00001 0.00003 -0.00001 0.00002 2.54477 R27 2.04656 0.00000 0.00001 -0.00000 0.00000 2.04656 R28 2.74571 -0.00002 -0.00013 0.00002 -0.00010 2.74560 R29 2.54391 -0.00001 -0.00003 0.00002 -0.00000 2.54391 R30 2.05716 -0.00000 -0.00001 0.00000 -0.00001 2.05715 R31 2.51870 -0.00000 -0.00003 0.00003 -0.00000 2.51870 R32 2.79272 0.00000 -0.00001 0.00001 -0.00001 2.79271 R33 2.05128 0.00001 0.00003 -0.00001 0.00002 2.05130 R34 2.58558 0.00000 -0.00001 0.00000 -0.00000 2.58558 R35 2.04112 0.00000 0.00001 -0.00001 0.00000 2.04113 R36 2.78782 -0.00001 -0.00004 0.00002 -0.00002 2.78780 R37 2.64833 -0.00000 -0.00001 0.00001 0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61847 -0.00001 -0.00002 0.00001 -0.00001 2.61846 R40 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64610 -0.00001 -0.00001 0.00000 -0.00001 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64378 -0.00001 -0.00003 0.00001 -0.00002 2.64376 R44 2.71735 -0.00001 -0.00003 0.00001 -0.00002 2.71733 R45 2.62077 -0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04725 0.00001 0.00003 -0.00001 0.00002 2.04726 A1 1.55368 -0.00001 -0.00001 -0.00000 -0.00001 1.55367 A2 1.87038 -0.00001 -0.00009 0.00001 -0.00008 1.87030 A3 1.79477 0.00000 0.00001 -0.00001 0.00001 1.79478 A4 1.79504 -0.00001 -0.00005 0.00002 -0.00003 1.79501 A5 1.91215 0.00002 0.00007 -0.00002 0.00005 1.91220 A6 2.09744 -0.00000 0.00004 -0.00000 0.00003 2.09747 A7 2.27357 -0.00001 -0.00010 0.00003 -0.00008 2.27349 A8 1.94955 0.00000 0.00001 -0.00001 0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15964 -0.00000 -0.00001 -0.00000 -0.00001 2.15963 A11 2.12498 0.00000 0.00000 0.00001 0.00001 2.12499 A12 1.92422 -0.00001 -0.00003 0.00001 -0.00002 1.92419 A13 2.21700 -0.00000 -0.00004 0.00001 -0.00003 2.21697 A14 2.14196 0.00001 0.00007 -0.00002 0.00005 2.14201 A15 1.92407 -0.00000 -0.00003 -0.00001 -0.00003 1.92403 A16 1.88828 -0.00000 -0.00008 0.00003 -0.00005 1.88823 A17 1.90415 0.00000 0.00003 -0.00001 0.00002 1.90417 A18 1.96321 0.00000 -0.00000 0.00001 0.00001 1.96322 A19 1.87318 0.00001 0.00008 -0.00003 0.00005 1.87322 A20 1.91039 -0.00000 -0.00000 0.00001 0.00001 1.91040 A21 1.97954 -0.00000 -0.00005 -0.00001 -0.00005 1.97949 A22 2.00573 -0.00001 -0.00007 0.00000 -0.00007 2.00566 A23 2.00210 -0.00000 -0.00005 0.00001 -0.00004 2.00206 A24 2.11720 0.00001 0.00015 -0.00002 0.00013 2.11733 A25 2.10857 0.00000 0.00005 0.00002 0.00007 2.10864 A26 2.03183 0.00001 0.00002 -0.00003 -0.00001 2.03182 A27 2.14743 -0.00002 -0.00016 0.00003 -0.00013 2.14730 A28 1.94761 0.00000 0.00004 -0.00000 0.00004 1.94765 A29 2.07643 0.00000 0.00008 0.00002 0.00010 2.07652 A30 2.10663 -0.00000 -0.00002 -0.00001 -0.00003 2.10660 A31 2.10009 -0.00001 -0.00002 0.00002 -0.00001 2.10009 A32 2.08541 0.00000 0.00001 -0.00000 0.00001 2.08542 A33 2.09758 0.00000 0.00002 -0.00001 0.00000 2.09758 A34 2.10967 -0.00001 -0.00005 0.00000 -0.00005 2.10962 A35 2.07422 0.00000 0.00004 0.00000 0.00004 2.07426 A36 2.08177 0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01785 0.00000 -0.00003 0.00003 -0.00000 2.01785 A38 2.06510 0.00001 0.00010 -0.00003 0.00007 2.06517 A39 2.18083 -0.00001 -0.00006 -0.00000 -0.00006 2.18077 A40 2.15288 0.00001 0.00009 -0.00006 0.00003 2.15291 A41 2.06055 0.00000 0.00002 -0.00003 -0.00001 2.06054 A42 2.12874 0.00001 0.00011 -0.00004 0.00007 2.12881 A43 2.08541 -0.00002 -0.00011 0.00007 -0.00004 2.08536 A44 2.18377 0.00002 0.00013 -0.00003 0.00010 2.18387 A45 2.03224 -0.00002 -0.00019 0.00004 -0.00015 2.03209 A46 2.12835 -0.00001 -0.00010 0.00004 -0.00006 2.12830 A47 1.93505 0.00000 -0.00004 -0.00001 -0.00005 1.93500 A48 1.94951 0.00000 0.00010 -0.00003 0.00008 1.94958 A49 1.99285 -0.00000 -0.00001 0.00001 -0.00000 1.99285 A50 2.19236 0.00001 0.00002 -0.00000 0.00002 2.19238 A51 2.09790 -0.00001 -0.00002 -0.00000 -0.00002 2.09788 A52 1.93215 0.00000 -0.00000 0.00001 0.00000 1.93216 A53 2.09997 -0.00001 -0.00010 0.00005 -0.00006 2.09991 A54 2.25106 0.00001 0.00010 -0.00005 0.00005 2.25112 A55 1.99648 0.00000 0.00001 -0.00001 0.00001 1.99648 A56 2.07842 -0.00001 -0.00007 0.00003 -0.00004 2.07838 A57 2.20828 0.00001 0.00006 -0.00002 0.00003 2.20831 A58 2.11661 -0.00000 -0.00003 0.00001 -0.00002 2.11660 A59 2.08745 0.00000 0.00003 -0.00001 0.00002 2.08746 A60 2.07913 -0.00000 -0.00000 0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00001 -0.00001 0.00000 2.10662 A62 2.10130 0.00000 0.00001 -0.00000 0.00001 2.10130 A63 2.07526 -0.00000 -0.00002 0.00001 -0.00001 2.07526 A64 2.08710 0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10226 -0.00000 -0.00002 0.00000 -0.00001 2.10224 A66 2.09382 0.00000 0.00001 0.00000 0.00001 2.09384 A67 2.10003 0.00000 -0.00001 0.00001 0.00000 2.10003 A68 2.09090 -0.00000 -0.00001 0.00000 -0.00001 2.09089 A69 2.09226 0.00000 0.00001 -0.00001 0.00000 2.09226 A70 2.08728 0.00000 0.00001 -0.00001 0.00000 2.08729 A71 2.09336 0.00000 0.00002 0.00000 0.00002 2.09338 A72 2.10254 -0.00000 -0.00004 0.00001 -0.00003 2.10252 A73 2.10621 -0.00000 -0.00001 0.00001 -0.00001 2.10620 A74 2.07832 0.00000 0.00003 -0.00001 0.00003 2.07835 A75 2.09866 -0.00000 -0.00002 0.00000 -0.00002 2.09864 A76 3.14150 0.00002 0.00028 -0.00009 0.00019 3.14168 A77 3.14173 -0.00001 -0.00011 0.00001 -0.00010 3.14163 D1 0.00855 0.00000 0.00002 -0.00001 0.00001 0.00857 D2 3.13744 0.00000 0.00020 0.00000 0.00020 3.13764 D3 -0.00897 0.00000 0.00002 0.00000 0.00002 -0.00895 D4 3.13217 0.00000 0.00001 -0.00003 -0.00002 3.13216 D5 -0.89792 -0.00000 -0.00045 -0.00002 -0.00047 -0.89839 D6 1.64422 0.00000 -0.00035 -0.00006 -0.00041 1.64380 D7 2.86379 -0.00000 -0.00040 -0.00006 -0.00046 2.86333 D8 -0.00676 0.00000 0.00006 -0.00002 0.00004 -0.00673 D9 3.13454 0.00000 0.00005 -0.00001 0.00004 3.13458 D10 0.00555 -0.00000 -0.00009 0.00002 -0.00007 0.00548 D11 -3.13156 0.00000 0.00016 -0.00005 0.00011 -3.13145 D12 -0.00128 -0.00000 -0.00004 -0.00000 -0.00005 -0.00133 D13 3.13366 -0.00000 0.00008 -0.00003 0.00005 3.13371 D14 0.00508 -0.00000 -0.00001 0.00001 0.00000 0.00508 D15 -3.13623 0.00000 -0.00000 0.00001 0.00000 -3.13623 D16 -0.00287 0.00000 0.00009 -0.00001 0.00007 -0.00280 D17 3.13447 -0.00000 -0.00015 0.00005 -0.00010 3.13437 D18 -3.13693 0.00000 -0.00006 0.00002 -0.00004 -3.13697 D19 0.00042 -0.00000 -0.00030 0.00008 -0.00021 0.00021 D20 -0.82740 -0.00000 0.00018 0.00011 0.00029 -0.82712 D21 -2.98080 0.00000 0.00025 0.00008 0.00033 -2.98047 D22 1.22541 0.00000 0.00028 0.00006 0.00034 1.22575 D23 2.30597 -0.00000 0.00034 0.00008 0.00041 2.30639 D24 0.15258 0.00000 0.00041 0.00005 0.00045 0.15303 D25 -1.92440 0.00000 0.00044 0.00003 0.00046 -1.92394 D26 -0.00557 -0.00000 -0.00005 0.00001 -0.00005 -0.00561 D27 -3.13520 -0.00001 -0.00022 -0.00000 -0.00022 -3.13543 D28 -0.00164 0.00000 0.00007 -0.00000 0.00007 -0.00158 D29 -3.13790 0.00000 -0.00004 0.00003 -0.00001 -3.13791 D30 1.20788 0.00000 0.00027 -0.00001 0.00027 1.20815 D31 -1.29163 0.00001 0.00026 0.00003 0.00029 -1.29134 D32 -2.59567 0.00000 0.00018 0.00003 0.00021 -2.59546 D33 -2.96617 -0.00000 0.00016 0.00003 0.00019 -2.96598 D34 0.81751 0.00000 0.00014 0.00006 0.00021 0.81771 D35 -0.48654 -0.00000 0.00007 0.00007 0.00013 -0.48641 D36 -0.86397 0.00000 0.00020 0.00003 0.00023 -0.86374 D37 2.91971 0.00000 0.00019 0.00006 0.00025 2.91996 D38 1.61566 -0.00000 0.00011 0.00006 0.00018 1.61584 D39 -0.03972 0.00001 -0.00013 -0.00002 -0.00015 -0.03987 D40 -2.56008 0.00000 0.00003 -0.00002 0.00001 -2.56007 D41 2.45092 0.00001 -0.00010 -0.00006 -0.00016 2.45076 D42 -0.06944 0.00000 0.00005 -0.00006 -0.00001 -0.06944 D43 0.07414 -0.00001 -0.00009 0.00007 -0.00002 0.07412 D44 2.66962 -0.00000 0.00003 0.00003 0.00006 2.66968 D45 -2.39757 -0.00000 0.00000 0.00004 0.00004 -2.39753 D46 0.19790 0.00000 0.00012 -0.00000 0.00012 0.19802 D47 -2.86980 0.00000 0.00030 0.00007 0.00037 -2.86943 D48 0.28685 0.00001 0.00038 -0.00001 0.00038 0.28723 D49 -0.28062 -0.00000 0.00010 0.00008 0.00017 -0.28044 D50 2.87603 -0.00000 0.00018 0.00001 0.00018 2.87621 D51 2.29993 -0.00000 0.00027 0.00008 0.00035 2.30028 D52 -0.82661 -0.00000 0.00035 0.00001 0.00035 -0.82625 D53 0.06144 0.00000 -0.00037 -0.00013 -0.00050 0.06094 D54 3.06621 0.00000 -0.00026 -0.00010 -0.00036 3.06585 D55 -2.48504 -0.00000 -0.00022 -0.00012 -0.00034 -2.48537 D56 0.51974 -0.00000 -0.00011 -0.00009 -0.00020 0.51954 D57 1.22862 -0.00000 -0.00043 -0.00013 -0.00056 1.22806 D58 -2.04979 -0.00000 -0.00032 -0.00010 -0.00042 -2.05021 D59 -0.20665 -0.00001 -0.00021 -0.00000 -0.00021 -0.20686 D60 -2.55852 -0.00000 -0.00022 0.00001 -0.00021 -2.55874 D61 2.32186 -0.00000 0.00000 0.00000 0.00001 2.32187 D62 -0.03001 -0.00000 -0.00001 0.00001 0.00001 -0.03000 D63 3.13395 -0.00000 -0.00009 -0.00001 -0.00010 3.13385 D64 -0.20999 -0.00000 -0.00017 -0.00000 -0.00017 -0.21016 D65 -0.02280 -0.00000 -0.00017 0.00006 -0.00011 -0.02291 D66 2.91644 -0.00000 -0.00025 0.00007 -0.00018 2.91627 D67 -2.83412 0.00000 0.00011 -0.00003 0.00008 -2.83404 D68 0.50731 -0.00000 0.00005 -0.00001 0.00004 0.50736 D69 0.50569 0.00001 0.00019 -0.00004 0.00015 0.50584 D70 -2.43606 0.00000 0.00014 -0.00002 0.00012 -2.43594 D71 -0.26997 -0.00000 -0.00017 0.00001 -0.00016 -0.27013 D72 2.65677 0.00000 -0.00009 -0.00001 -0.00010 2.65667 D73 2.74716 0.00000 0.00026 0.00008 0.00034 2.74750 D74 -0.25208 0.00000 0.00015 0.00005 0.00020 -0.25187 D75 -0.11172 -0.00000 -0.00008 -0.00017 -0.00025 -0.11196 D76 3.01646 0.00000 0.00011 -0.00016 -0.00005 3.01641 D77 1.20791 -0.00000 -0.00007 -0.00015 -0.00021 1.20770 D78 -1.94709 0.00000 0.00012 -0.00014 -0.00002 -1.94711 D79 -2.72911 -0.00000 -0.00011 -0.00015 -0.00026 -2.72937 D80 0.39907 0.00000 0.00007 -0.00014 -0.00007 0.39900 D81 0.00804 -0.00000 -0.00005 -0.00000 -0.00006 0.00799 D82 -3.13935 0.00000 0.00006 -0.00004 0.00003 -3.13933 D83 -3.13306 -0.00000 -0.00004 0.00003 -0.00001 -3.13307 D84 0.00273 0.00000 0.00007 -0.00000 0.00007 0.00281 D85 -3.06529 0.00000 0.00065 -0.00009 0.00056 -3.06473 D86 0.07772 0.00000 0.00054 -0.00005 0.00049 0.07821 D87 0.08235 -0.00000 0.00053 -0.00006 0.00047 0.08283 D88 -3.05783 -0.00000 0.00041 -0.00001 0.00040 -3.05742 D89 -3.13564 -0.00000 -0.00008 0.00003 -0.00005 -3.13569 D90 0.01120 -0.00000 -0.00001 0.00002 0.00001 0.01121 D91 0.00455 0.00000 0.00003 -0.00001 0.00002 0.00457 D92 -3.13180 0.00000 0.00010 -0.00003 0.00008 -3.13172 D93 3.13670 0.00000 0.00007 -0.00003 0.00003 3.13674 D94 -0.00382 0.00000 0.00006 -0.00001 0.00004 -0.00378 D95 -0.00351 -0.00000 -0.00005 0.00001 -0.00003 -0.00354 D96 3.13915 -0.00000 -0.00006 0.00003 -0.00002 3.13913 D97 -0.00232 -0.00000 -0.00002 0.00001 -0.00001 -0.00233 D98 -3.14143 0.00000 0.00007 -0.00002 0.00004 -3.14139 D99 3.13410 -0.00000 -0.00009 0.00003 -0.00007 3.13404 D100 -0.00501 0.00000 -0.00000 -0.00001 -0.00002 -0.00502 D101 -0.00099 0.00000 0.00002 -0.00002 0.00001 -0.00099 D102 -3.14110 0.00000 0.00003 -0.00002 0.00001 -3.14109 D103 3.13813 -0.00000 -0.00006 0.00002 -0.00004 3.13809 D104 -0.00197 -0.00000 -0.00006 0.00002 -0.00004 -0.00201 D105 0.00202 -0.00000 -0.00004 0.00001 -0.00002 0.00199 D106 -3.14073 -0.00000 -0.00001 -0.00000 -0.00001 -3.14073 D107 -3.14107 -0.00000 -0.00004 0.00002 -0.00003 -3.14109 D108 -0.00062 -0.00000 -0.00001 0.00000 -0.00001 -0.00063 D109 0.00026 0.00000 0.00005 -0.00001 0.00004 0.00030 D110 3.14078 0.00000 0.00006 -0.00003 0.00003 3.14080 D111 -3.14017 0.00000 0.00002 0.00000 0.00002 -3.14015 D112 0.00034 0.00000 0.00003 -0.00001 0.00001 0.00035 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002456 0.000006 NO RMS Displacement 0.000429 0.000004 NO Predicted change in Energy=-2.658492D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649126 5.300044 7.297948 2 9 0 -1.111871 7.918797 3.843443 3 9 0 3.888104 9.620539 3.884916 4 8 0 3.115830 5.624279 4.903913 5 1 0 3.257065 5.387619 3.965618 6 7 0 5.254139 7.458947 0.949496 7 7 0 4.347678 6.054698 2.457136 8 7 0 4.950351 7.089400 3.081385 9 7 0 2.054744 7.542584 8.479443 10 7 0 -0.390912 9.414488 15.446159 11 6 0 4.553110 6.322221 1.180101 12 6 0 5.482325 7.915822 2.169176 13 6 0 4.939612 7.173831 4.533850 14 6 0 3.540210 6.926817 5.063371 15 6 0 2.419380 8.004954 4.927814 16 6 0 1.063721 7.508159 4.596177 17 6 0 0.116973 8.358340 4.155402 18 6 0 0.344845 9.789728 4.256156 19 6 0 1.632311 10.179267 4.202436 20 6 0 2.658042 9.343985 4.365634 21 6 0 3.076158 7.577530 6.296765 22 6 0 2.297305 6.917404 7.365236 23 6 0 1.011101 5.521848 8.873258 24 6 0 1.324711 6.764786 9.351598 25 6 0 0.953796 7.318438 10.667740 26 6 0 0.291857 6.537757 11.625028 27 6 0 -0.057177 7.071953 12.854977 28 6 0 0.257977 8.405299 13.144066 29 6 0 0.922079 9.194952 12.199253 30 6 0 1.265450 8.650010 10.971043 31 6 0 -0.101488 8.964255 14.419231 32 1 0 4.184224 5.675522 0.397240 33 1 0 6.010786 8.819213 2.437165 34 1 0 0.834960 6.457374 4.724234 35 1 0 -0.487127 10.425495 4.553925 36 1 0 3.703282 8.371794 6.689412 37 1 0 0.448114 4.732659 9.349578 38 1 0 0.048755 5.501875 11.415443 39 1 0 -0.568980 6.464323 13.592570 40 1 0 1.163794 10.226415 12.429907 41 1 0 1.779218 9.252175 10.231368 42 1 0 5.326275 8.148648 4.819918 43 1 0 5.585151 6.391753 4.942469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139511 0.000000 3 F 5.943777 5.281799 0.000000 4 O 2.826262 4.925736 4.195815 0.000000 5 H 3.701022 5.050682 4.280460 0.977933 0.000000 6 N 7.613135 7.008030 3.892971 4.855490 4.168416 7 N 5.593312 5.933244 3.868461 2.772981 1.977359 8 N 5.646174 6.165968 2.860192 2.972146 2.558348 9 N 2.566991 5.626854 5.365518 4.194069 5.144324 10 N 9.353275 11.720917 12.329427 11.738905 12.701427 11 C 6.848797 6.460221 4.317078 4.052119 3.211280 12 C 6.916647 6.803426 2.896785 4.281384 3.817171 13 C 4.688135 6.136130 2.741016 2.421619 2.518811 14 C 3.349018 4.910612 2.960731 1.379178 1.911639 15 C 3.677957 3.694999 2.419690 2.480571 2.911697 16 C 3.538084 2.338468 3.597941 2.802653 3.115294 17 C 4.645026 1.341855 3.985943 4.126561 4.326821 18 C 5.577715 2.406811 3.566669 5.044692 5.286209 19 C 5.778347 3.573394 2.345548 4.841572 5.065155 20 C 5.096060 4.064000 1.349305 3.786229 4.021402 21 C 2.868053 4.865680 3.263458 2.399334 3.203543 22 C 1.743708 5.002829 4.685105 2.898322 3.849518 23 C 1.714023 5.962501 7.068237 4.494005 5.398824 24 C 2.543263 6.132572 6.679141 4.928566 5.885521 25 C 3.989097 7.155309 7.740577 6.384847 7.345172 26 C 4.700822 8.026879 9.074463 7.347289 8.293481 27 C 6.077146 9.112479 10.125341 8.682348 9.635450 28 C 6.764244 9.413541 10.019306 9.154317 10.116562 29 C 6.302515 8.693969 8.837796 8.413337 9.367000 30 C 4.986091 7.549107 7.617968 7.027733 7.980333 31 C 8.197790 10.675259 11.283588 10.585267 11.547738 32 H 7.361214 6.705014 5.273967 4.631866 3.698084 33 H 7.418615 7.315779 2.691448 4.967214 4.657788 34 H 2.937054 2.588764 4.475685 2.434893 2.754354 35 H 6.193826 2.679296 4.498685 6.012942 6.304385 36 H 3.745066 5.611635 3.075504 3.328956 4.064907 37 H 2.444083 6.550004 8.098607 5.260764 6.107881 38 H 4.422181 8.032667 9.402809 7.198747 8.112102 39 H 6.774792 9.871966 11.138485 9.475034 10.415187 40 H 7.130335 9.177751 8.989206 9.034971 9.971957 41 H 4.923536 7.137358 6.697801 6.582548 7.508558 42 H 5.270351 6.515831 2.260316 3.356420 3.554538 43 H 4.715124 6.956279 3.797822 2.586125 2.717077 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184904 1.350374 0.000000 9 N 8.181884 6.613586 6.142389 0.000000 10 N 15.679412 14.228743 13.668312 7.617112 0.000000 11 C 1.355273 1.320829 2.088359 7.810986 15.411875 12 C 1.322280 2.198665 1.340931 7.190764 14.595177 13 C 3.609406 2.432198 1.454957 4.901647 12.349636 14 C 4.488283 2.864447 2.437868 3.775622 11.377368 15 C 4.915384 3.691352 3.263947 3.600113 10.978165 16 C 5.555206 4.180002 4.192356 4.007875 11.111803 17 C 6.121864 5.107811 5.111288 4.808091 11.351414 18 C 6.361424 5.762777 5.466493 5.080311 11.220441 19 C 5.576683 5.237495 4.670484 5.042156 11.449875 20 C 4.686479 4.161327 3.462243 4.531273 11.492568 21 C 5.775028 4.321866 3.753603 2.410102 9.955220 22 C 7.085045 5.388668 5.041787 1.300439 8.874866 23 C 9.194657 7.251434 7.177792 2.308171 7.766680 24 C 9.301482 7.561491 7.250255 1.377887 6.863524 25 C 10.628121 8.973822 8.577744 2.459873 5.388409 26 C 11.808463 10.036596 9.746779 3.743281 4.831439 27 C 13.042252 11.338106 10.981746 4.881292 3.508999 28 C 13.212295 11.681671 11.180675 5.072609 2.595988 29 C 12.179388 10.793737 10.188024 4.224954 3.509208 30 C 10.851713 9.419256 8.846508 2.838565 4.832662 31 C 14.573348 13.090161 12.553203 6.477003 1.158040 32 H 2.151815 2.100872 3.128999 8.564029 16.167303 33 H 2.153136 3.226278 2.128802 7.334111 14.511031 34 H 5.897536 4.200127 4.476030 4.094770 11.189592 35 H 7.399625 6.846585 6.547065 5.493812 10.939477 36 H 6.015404 4.867888 4.027105 2.570890 9.722667 37 H 10.054447 8.028707 8.069362 3.351727 7.732515 38 H 11.851674 9.951764 9.798081 4.099827 5.634583 39 H 13.955118 12.179458 11.888597 5.847277 3.488693 40 H 12.497585 11.269272 10.562847 4.858282 3.489142 41 H 10.071935 8.789739 8.115166 2.463302 5.650651 42 H 3.932055 3.305301 2.070223 4.945943 12.132830 43 H 4.146360 2.796752 2.086460 5.128193 12.457036 11 12 13 14 15 11 C 0.000000 12 C 2.093149 0.000000 13 C 3.481703 2.537079 0.000000 14 C 4.058484 3.623024 1.516488 0.000000 15 C 4.629228 4.123064 2.682824 1.561095 0.000000 16 C 5.025123 5.057726 3.890783 2.586354 1.481418 17 C 5.716425 5.738286 4.980375 3.819976 2.454094 18 C 6.260608 5.853265 5.294517 4.365571 2.817842 19 C 5.704593 4.907131 4.481151 3.867780 2.423486 20 C 4.782255 3.852356 3.153319 2.666038 1.471736 21 C 5.471511 4.789684 2.596787 1.469705 1.577364 22 C 6.610507 6.175778 3.881274 2.616006 2.671834 23 C 8.507120 8.406406 6.082163 4.783886 4.869866 24 C 8.797260 8.378414 6.037012 4.829449 4.722942 25 C 10.196215 9.648317 7.316573 6.184808 5.963723 26 C 11.282784 10.874426 8.502412 7.332019 7.178558 27 C 12.574561 12.065842 9.706670 8.583204 8.357257 28 C 12.881143 12.164769 9.877754 8.846276 8.505218 29 C 11.952351 11.092090 8.887289 7.932204 7.518766 30 C 10.587250 9.787437 7.557514 6.560832 6.186135 31 C 14.280063 13.503408 11.240065 10.244278 9.867221 32 H 1.080355 3.137478 4.463976 4.873732 5.391384 33 H 3.152776 1.080372 2.872418 4.072084 4.445734 34 H 5.138461 5.500308 4.171058 2.766544 2.224148 35 H 7.322809 6.900713 6.326390 5.359078 3.800867 36 H 5.939315 4.879081 2.758636 2.181412 2.210476 37 H 9.279982 9.329201 7.023113 5.722496 5.843442 38 H 11.212689 10.992919 8.606523 7.387119 7.346740 39 H 13.428529 13.008423 10.625836 9.478743 9.294183 40 H 12.380966 11.369747 9.269454 8.414306 7.924190 41 H 9.909820 8.972055 6.838809 5.934355 5.485713 42 H 4.145104 2.665519 1.087019 2.177652 2.912444 43 H 3.901968 3.166151 1.093314 2.117237 3.553131 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416185 1.452911 0.000000 19 C 2.759193 2.369439 1.346179 0.000000 20 C 2.442390 2.733629 2.358295 1.332837 0.000000 21 C 2.635662 3.735221 4.064231 3.638673 2.650368 22 C 3.088432 4.139224 4.661408 4.591870 3.875053 23 C 4.716103 5.577035 6.322683 6.625257 6.135130 24 C 4.820243 5.567629 6.006158 6.186046 5.769737 25 C 6.075521 6.647723 6.898297 7.102456 6.835483 26 C 7.137380 7.690280 8.054712 8.375696 8.134651 27 C 8.345926 8.795893 9.027051 9.347526 9.198016 28 C 8.632525 8.989893 8.995506 9.218921 9.148897 29 C 7.789230 8.127217 7.986223 8.088411 8.025046 30 C 6.479463 6.917878 6.872858 6.948903 6.786187 31 C 9.998516 10.284019 10.206308 10.433850 10.432354 32 H 5.543209 6.153358 6.823397 6.424600 5.615603 33 H 5.554607 6.156442 6.029388 4.912939 3.903239 34 H 1.082995 2.110153 3.400572 3.841943 3.432891 35 H 3.304203 2.190180 1.088596 2.162450 3.331247 36 H 3.477755 4.391241 4.382964 3.706876 2.727201 37 H 5.538700 6.343082 7.178270 7.586893 7.140575 38 H 7.180370 7.802066 8.350373 8.741459 8.442155 39 H 9.202738 9.649765 9.952990 10.335430 10.190312 40 H 8.292542 8.547103 8.226273 8.240935 8.248876 41 H 5.942129 6.362339 6.168431 6.101565 5.931913 42 H 4.316208 5.255699 5.274999 4.260289 2.958829 43 H 4.670076 5.864120 6.283157 5.524296 4.197186 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889551 2.424052 0.000000 24 C 3.613879 2.216949 1.368230 0.000000 25 C 4.865899 3.587809 2.539918 1.475242 0.000000 26 C 6.101135 4.723534 3.020202 2.507352 1.401437 27 C 7.285846 5.975343 4.404331 3.778576 2.422154 28 C 7.450696 6.306153 5.207810 4.267555 2.792422 29 C 6.488103 5.517806 4.955992 3.765231 2.422363 30 C 5.126183 4.131403 3.775023 2.485998 1.400788 31 C 8.831472 7.726749 6.621619 5.705490 4.230369 32 H 6.296811 7.325005 9.051806 9.462760 10.891189 33 H 5.005031 6.456989 8.791631 8.601707 9.775881 34 H 2.958136 3.053682 4.256834 4.663352 6.006731 35 H 4.883174 5.288027 6.704258 6.300890 7.007767 36 H 1.085501 2.132782 4.487674 3.915011 4.949376 37 H 4.931488 3.482848 1.080118 2.213135 2.946102 38 H 6.298760 4.843952 2.718310 2.735409 2.162882 39 H 8.231345 6.870266 5.065256 4.654266 3.406316 40 H 6.949040 6.155102 5.899663 4.635166 3.406708 41 H 4.468510 3.732864 4.043489 2.677252 2.147343 42 H 2.751414 4.143581 6.476910 6.201912 7.348799 43 H 3.087917 4.117771 6.093420 6.142550 7.422056 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.407559 1.400252 0.000000 29 C 2.790627 2.428176 1.399019 0.000000 30 C 2.416029 2.790845 2.407678 1.386854 0.000000 31 C 3.721584 2.455537 1.437948 2.455446 3.722536 32 H 11.914578 13.233847 13.614281 12.740309 11.365391 33 H 11.060200 12.182115 12.161574 11.015194 9.765958 34 H 6.922599 8.202597 8.661460 7.961020 6.634425 35 H 8.106899 8.963179 8.855896 7.870905 6.885004 36 H 6.273900 7.337904 7.316680 6.226639 4.934855 37 H 2.908688 4.244460 5.284182 5.315764 4.317734 38 H 1.084470 2.132751 3.385525 3.875031 3.404202 39 H 2.148873 1.084066 2.156943 3.408947 3.874889 40 H 3.874830 3.409118 2.155688 1.084225 2.150272 41 H 3.394495 3.874151 3.393403 2.147216 1.083365 42 H 8.616835 9.731547 9.749100 8.657152 7.387692 43 H 8.526246 9.741988 9.984956 9.069899 7.752628 31 32 33 34 35 31 C 0.000000 32 H 15.026620 0.000000 33 H 13.451798 4.168982 0.000000 34 H 10.057552 5.527362 6.131733 0.000000 35 H 9.980392 7.852502 7.020234 4.186036 0.000000 36 H 8.635820 6.862406 4.858639 3.969156 5.132009 37 H 6.626451 9.746377 9.768557 4.951576 7.502090 38 H 4.586218 11.770006 11.276525 6.804658 8.462247 39 H 2.674243 14.047487 13.163658 8.978779 9.868875 40 H 2.674210 13.214336 11.195019 8.584357 8.049612 41 H 4.599800 10.737158 8.879371 6.247484 6.224657 42 H 11.057696 5.194296 2.568215 4.800153 6.249033 43 H 11.347451 4.809853 3.514296 4.755654 7.300314 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.627772 2.240307 0.000000 39 H 8.339320 4.694265 2.459225 0.000000 40 H 6.545372 6.338926 4.959206 4.302049 0.000000 41 H 4.125838 4.793268 4.296659 4.958209 2.482230 42 H 2.485741 7.482196 8.852037 10.702822 8.919377 43 H 3.242499 6.968813 8.564050 10.616159 9.503407 41 42 43 41 H 0.000000 42 H 6.563777 0.000000 43 H 7.116149 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278170 0.0637790 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4393141688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000110 -0.000072 0.000042 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2914 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2470 2412. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000303 -0.000000796 2 9 0.000001958 0.000002755 0.000000736 3 9 0.000003569 -0.000000233 -0.000000771 4 8 -0.000002425 0.000000830 0.000007760 5 1 0.000001974 -0.000000574 -0.000007664 6 7 -0.000000670 0.000001841 0.000005481 7 7 -0.000002490 0.000000263 0.000001602 8 7 0.000001021 0.000001891 0.000001011 9 7 0.000000019 -0.000001821 -0.000000455 10 7 0.000000631 -0.000004722 -0.000001984 11 6 0.000004379 0.000006162 -0.000002488 12 6 -0.000000449 0.000002443 -0.000003698 13 6 0.000000116 0.000000093 -0.000001853 14 6 -0.000000659 0.000000400 -0.000001132 15 6 -0.000002652 0.000002950 0.000001639 16 6 0.000002128 -0.000001939 -0.000001174 17 6 -0.000001540 0.000002435 -0.000000290 18 6 0.000002083 0.000000809 0.000000152 19 6 0.000000736 -0.000003266 0.000005192 20 6 -0.000002058 0.000005864 -0.000002515 21 6 -0.000001050 -0.000001360 0.000001761 22 6 -0.000001381 0.000001933 0.000000189 23 6 -0.000001426 0.000000355 -0.000000032 24 6 0.000000077 -0.000000965 -0.000000523 25 6 -0.000000259 -0.000002685 -0.000001874 26 6 0.000000421 0.000000278 0.000000109 27 6 0.000000177 -0.000003171 -0.000004414 28 6 0.000000098 -0.000000154 0.000002801 29 6 -0.000001366 -0.000005906 -0.000000517 30 6 -0.000000327 -0.000000596 0.000001323 31 6 -0.000002209 -0.000002739 0.000002658 32 1 0.000000240 0.000002440 -0.000000455 33 1 0.000000027 0.000002159 0.000000230 34 1 -0.000000216 0.000000821 -0.000000335 35 1 -0.000000395 0.000001552 0.000000421 36 1 0.000000992 0.000000455 0.000001139 37 1 -0.000000339 -0.000002951 -0.000001884 38 1 -0.000000430 -0.000002306 -0.000000924 39 1 -0.000000540 -0.000002821 0.000000158 40 1 -0.000000373 -0.000001799 0.000001533 41 1 0.000000587 -0.000001406 -0.000000279 42 1 0.000000085 0.000001471 -0.000000191 43 1 0.000000231 0.000000909 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007760 RMS 0.000002206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007218 RMS 0.000001223 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -2.45D-08 DEPred=-2.66D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 2.37D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00011 0.00154 0.00256 0.00270 0.00697 Eigenvalues --- 0.00879 0.01107 0.01443 0.01614 0.01715 Eigenvalues --- 0.01744 0.01822 0.01887 0.01947 0.02010 Eigenvalues --- 0.02045 0.02070 0.02108 0.02144 0.02168 Eigenvalues --- 0.02178 0.02203 0.02204 0.02210 0.02268 Eigenvalues --- 0.02504 0.02531 0.02568 0.02718 0.02917 Eigenvalues --- 0.03287 0.03557 0.04018 0.04992 0.05096 Eigenvalues --- 0.05548 0.05673 0.06221 0.06362 0.07101 Eigenvalues --- 0.07426 0.08103 0.09032 0.10115 0.10957 Eigenvalues --- 0.11750 0.12931 0.13765 0.14271 0.14885 Eigenvalues --- 0.15171 0.15597 0.15909 0.15970 0.15991 Eigenvalues --- 0.16175 0.17137 0.17635 0.18712 0.20535 Eigenvalues --- 0.21249 0.21833 0.22032 0.22549 0.22855 Eigenvalues --- 0.23341 0.23917 0.24023 0.24400 0.24614 Eigenvalues --- 0.25111 0.25516 0.25651 0.27617 0.28146 Eigenvalues --- 0.29074 0.29863 0.30863 0.31651 0.31862 Eigenvalues --- 0.32198 0.33032 0.33933 0.34453 0.34635 Eigenvalues --- 0.34922 0.34949 0.35342 0.35373 0.35425 Eigenvalues --- 0.35492 0.35553 0.35620 0.35916 0.36000 Eigenvalues --- 0.36171 0.36415 0.38160 0.40230 0.40771 Eigenvalues --- 0.42668 0.43531 0.45231 0.45823 0.46224 Eigenvalues --- 0.46334 0.46850 0.48221 0.48953 0.49113 Eigenvalues --- 0.49825 0.51150 0.51656 0.52547 0.53122 Eigenvalues --- 0.53894 0.55555 0.56626 0.59135 0.60618 Eigenvalues --- 0.63527 0.65215 1.29367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.10934627D-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=T Rises=F RFO-DIIS coefs: 0.59600 0.40400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023403 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00001 0.00001 0.00000 3.29513 R2 3.23903 -0.00000 -0.00001 0.00001 0.00000 3.23903 R3 2.53574 -0.00000 -0.00001 0.00001 -0.00000 2.53574 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84803 0.00001 -0.00000 0.00002 0.00001 1.84804 R6 2.60627 0.00000 -0.00002 0.00003 0.00000 2.60627 R7 2.56110 -0.00000 0.00000 -0.00001 -0.00001 2.56109 R8 2.49875 -0.00000 -0.00001 -0.00000 -0.00001 2.49874 R9 2.55184 0.00000 0.00001 -0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00001 0.00001 0.00000 2.49601 R11 2.53399 0.00000 0.00002 -0.00002 0.00000 2.53399 R12 2.74947 -0.00000 0.00000 -0.00001 -0.00001 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00001 2.45747 R14 2.60383 -0.00000 0.00001 -0.00001 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00003 -0.00003 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95004 -0.00000 -0.00001 -0.00002 -0.00003 2.95002 R22 2.77734 -0.00000 -0.00000 0.00001 0.00001 2.77735 R23 2.79947 -0.00000 0.00002 -0.00000 0.00002 2.79949 R24 2.78118 0.00000 -0.00004 0.00005 0.00001 2.78119 R25 2.98079 0.00000 0.00001 -0.00001 -0.00000 2.98078 R26 2.54477 0.00000 -0.00001 0.00001 -0.00000 2.54477 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74560 -0.00000 0.00004 -0.00003 0.00001 2.74562 R29 2.54391 -0.00000 0.00000 -0.00002 -0.00002 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51870 -0.00000 0.00000 -0.00002 -0.00002 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00001 0.00001 0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00001 -0.00001 -0.00001 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61846 -0.00000 0.00000 -0.00001 -0.00001 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00001 -0.00001 -0.00000 2.64376 R44 2.71733 -0.00000 0.00001 -0.00001 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 -0.00001 0.00001 0.00000 2.04726 A1 1.55367 0.00000 0.00001 -0.00000 0.00000 1.55367 A2 1.87030 -0.00000 0.00003 -0.00003 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00001 0.00000 1.79478 A4 1.79501 -0.00000 0.00001 -0.00002 -0.00001 1.79501 A5 1.91220 0.00000 -0.00002 0.00002 0.00000 1.91220 A6 2.09747 0.00000 -0.00001 0.00001 -0.00000 2.09746 A7 2.27349 -0.00000 0.00003 -0.00003 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00001 2.12499 A12 1.92419 -0.00000 0.00001 -0.00001 -0.00000 1.92419 A13 2.21697 -0.00000 0.00001 -0.00001 -0.00000 2.21697 A14 2.14201 0.00000 -0.00002 0.00003 0.00000 2.14202 A15 1.92403 0.00000 0.00001 -0.00000 0.00001 1.92404 A16 1.88823 -0.00000 0.00002 -0.00003 -0.00001 1.88822 A17 1.90417 0.00000 -0.00001 0.00001 0.00000 1.90417 A18 1.96322 -0.00000 -0.00000 -0.00001 -0.00001 1.96321 A19 1.87322 0.00000 -0.00002 0.00003 0.00001 1.87323 A20 1.91040 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97949 0.00000 0.00002 -0.00001 0.00002 1.97951 A22 2.00566 0.00000 0.00003 -0.00001 0.00002 2.00568 A23 2.00206 -0.00000 0.00002 -0.00002 -0.00000 2.00206 A24 2.11733 -0.00000 -0.00005 0.00004 -0.00002 2.11731 A25 2.10864 -0.00000 -0.00003 -0.00000 -0.00003 2.10861 A26 2.03182 0.00000 0.00000 0.00002 0.00003 2.03184 A27 2.14730 -0.00000 0.00005 -0.00005 0.00001 2.14731 A28 1.94765 0.00000 -0.00002 0.00000 -0.00001 1.94764 A29 2.07652 -0.00000 -0.00004 0.00001 -0.00003 2.07649 A30 2.10660 -0.00000 0.00001 0.00000 0.00002 2.10662 A31 2.10009 -0.00000 0.00000 -0.00001 -0.00001 2.10008 A32 2.08542 0.00000 -0.00000 0.00000 -0.00000 2.08541 A33 2.09758 0.00000 -0.00000 0.00001 0.00001 2.09760 A34 2.10962 0.00000 0.00002 -0.00001 0.00001 2.10963 A35 2.07426 -0.00000 -0.00002 0.00001 -0.00001 2.07425 A36 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01785 0.00000 0.00000 -0.00003 -0.00003 2.01782 A38 2.06517 -0.00000 -0.00003 0.00004 0.00001 2.06518 A39 2.18077 0.00000 0.00002 -0.00001 0.00002 2.18079 A40 2.15291 0.00000 -0.00001 0.00006 0.00005 2.15296 A41 2.06054 -0.00000 0.00000 0.00002 0.00002 2.06056 A42 2.12881 0.00000 -0.00003 0.00005 0.00002 2.12883 A43 2.08536 -0.00000 0.00002 -0.00007 -0.00005 2.08531 A44 2.18387 0.00000 -0.00004 0.00003 -0.00001 2.18386 A45 2.03209 -0.00000 0.00006 -0.00005 0.00001 2.03210 A46 2.12830 0.00000 0.00002 -0.00004 -0.00002 2.12828 A47 1.93500 -0.00000 0.00002 0.00000 0.00002 1.93502 A48 1.94958 0.00000 -0.00003 0.00003 0.00000 1.94959 A49 1.99285 0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 -0.00001 0.00000 -0.00000 2.19238 A51 2.09788 0.00000 0.00001 -0.00000 0.00001 2.09789 A52 1.93216 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.09991 -0.00000 0.00002 -0.00004 -0.00002 2.09989 A54 2.25112 0.00000 -0.00002 0.00004 0.00002 2.25114 A55 1.99648 0.00000 -0.00000 0.00000 0.00000 1.99648 A56 2.07838 -0.00000 0.00002 -0.00003 -0.00001 2.07836 A57 2.20831 0.00000 -0.00001 0.00003 0.00001 2.20832 A58 2.11660 0.00000 0.00001 -0.00000 0.00000 2.11660 A59 2.08746 0.00000 -0.00001 0.00001 0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00001 -0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00001 0.00000 2.10130 A63 2.07526 -0.00000 0.00000 -0.00001 -0.00001 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10224 0.00000 0.00001 -0.00000 0.00000 2.10225 A66 2.09384 -0.00000 -0.00001 -0.00000 -0.00001 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00001 -0.00001 2.10002 A68 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09226 0.00000 -0.00000 0.00001 0.00001 2.09227 A70 2.08729 0.00000 -0.00000 0.00001 0.00001 2.08729 A71 2.09338 -0.00000 -0.00001 0.00000 -0.00001 2.09338 A72 2.10252 -0.00000 0.00001 -0.00001 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 -0.00001 0.00001 -0.00000 2.07835 A75 2.09864 0.00000 0.00001 -0.00000 0.00000 2.09864 A76 3.14168 0.00000 -0.00008 0.00008 0.00000 3.14169 A77 3.14163 0.00000 0.00004 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2.74750 -0.00000 -0.00014 -0.00003 -0.00016 2.74734 D74 -0.25187 -0.00000 -0.00008 -0.00001 -0.00009 -0.25196 D75 -0.11196 0.00000 0.00010 0.00009 0.00019 -0.11177 D76 3.01641 -0.00000 0.00002 0.00013 0.00015 3.01656 D77 1.20770 0.00000 0.00009 0.00008 0.00016 1.20786 D78 -1.94711 -0.00000 0.00001 0.00011 0.00012 -1.94699 D79 -2.72937 0.00000 0.00011 0.00008 0.00018 -2.72919 D80 0.39900 0.00000 0.00003 0.00011 0.00014 0.39914 D81 0.00799 0.00000 0.00002 -0.00003 -0.00001 0.00798 D82 -3.13933 0.00000 -0.00001 0.00002 0.00001 -3.13932 D83 -3.13307 -0.00000 0.00000 -0.00006 -0.00006 -3.13312 D84 0.00281 -0.00000 -0.00003 -0.00001 -0.00004 0.00277 D85 -3.06473 0.00000 -0.00023 -0.00007 -0.00029 -3.06502 D86 0.07821 0.00000 -0.00020 -0.00010 -0.00030 0.07791 D87 0.08283 0.00000 -0.00019 -0.00012 -0.00031 0.08251 D88 -3.05742 -0.00000 -0.00016 -0.00015 -0.00032 -3.05774 D89 -3.13569 -0.00000 0.00002 -0.00004 -0.00002 -3.13571 D90 0.01121 0.00000 -0.00000 -0.00003 -0.00004 0.01117 D91 0.00457 0.00000 -0.00001 -0.00001 -0.00001 0.00455 D92 -3.13172 0.00000 -0.00003 0.00000 -0.00003 -3.13175 D93 3.13674 0.00000 -0.00001 0.00003 0.00001 3.13675 D94 -0.00378 -0.00000 -0.00002 0.00003 0.00001 -0.00377 D95 -0.00354 -0.00000 0.00001 -0.00001 0.00001 -0.00353 D96 3.13913 -0.00000 0.00001 -0.00001 0.00000 3.13913 D97 -0.00233 -0.00000 0.00000 0.00000 0.00001 -0.00232 D98 -3.14139 0.00000 -0.00002 0.00002 0.00001 -3.14138 D99 3.13404 -0.00000 0.00003 -0.00000 0.00002 3.13406 D100 -0.00502 0.00000 0.00001 0.00002 0.00002 -0.00500 D101 -0.00099 0.00000 -0.00000 0.00001 0.00001 -0.00098 D102 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13809 -0.00000 0.00002 -0.00001 0.00001 3.13810 D104 -0.00201 -0.00000 0.00002 -0.00001 0.00000 -0.00201 D105 0.00199 -0.00000 0.00001 -0.00002 -0.00001 0.00198 D106 -3.14073 0.00000 0.00000 -0.00001 -0.00000 -3.14074 D107 -3.14109 -0.00000 0.00001 -0.00002 -0.00001 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 0.00000 -0.00001 0.00002 0.00000 0.00030 D110 3.14080 0.00000 -0.00001 0.00002 0.00001 3.14081 D111 -3.14015 -0.00000 -0.00001 0.00001 -0.00000 -3.14015 D112 0.00035 0.00000 -0.00001 0.00001 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001246 0.000006 NO RMS Displacement 0.000234 0.000004 NO Predicted change in Energy=-1.528181D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649438 5.299933 7.298006 2 9 0 -1.112005 7.918949 3.843958 3 9 0 3.887969 9.620499 3.884575 4 8 0 3.115880 5.624284 4.903874 5 1 0 3.257194 5.387584 3.965593 6 7 0 5.254043 7.458863 0.949396 7 7 0 4.347862 6.054533 2.457130 8 7 0 4.950359 7.089382 3.081308 9 7 0 2.054756 7.542578 8.479395 10 7 0 -0.391126 9.414567 15.445997 11 6 0 4.553234 6.322021 1.180075 12 6 0 5.482160 7.915854 2.169041 13 6 0 4.939618 7.173899 4.533765 14 6 0 3.540237 6.926834 5.063318 15 6 0 2.419408 8.004961 4.927829 16 6 0 1.063700 7.508195 4.596313 17 6 0 0.116896 8.358432 4.155769 18 6 0 0.344808 9.789816 4.256613 19 6 0 1.632274 10.179294 4.202714 20 6 0 2.658027 9.344002 4.365637 21 6 0 3.076239 7.577526 6.296749 22 6 0 2.297412 6.917378 7.365224 23 6 0 1.011346 5.521737 8.873288 24 6 0 1.324789 6.764741 9.351569 25 6 0 0.953793 7.318426 10.667671 26 6 0 0.291613 6.537833 11.624862 27 6 0 -0.057476 7.072053 12.854783 28 6 0 0.257857 8.405341 13.143948 29 6 0 0.922187 9.194907 12.199226 30 6 0 1.265619 8.649944 10.971043 31 6 0 -0.101666 8.964317 14.419087 32 1 0 4.184455 5.675206 0.397259 33 1 0 6.010450 8.819364 2.436963 34 1 0 0.834952 6.457400 4.724316 35 1 0 -0.487095 10.425578 4.554584 36 1 0 3.703385 8.371774 6.689397 37 1 0 0.448481 4.732474 9.349634 38 1 0 0.048345 5.502002 11.415221 39 1 0 -0.569461 6.464486 13.592303 40 1 0 1.164037 10.226328 12.429932 41 1 0 1.779572 9.252042 10.231441 42 1 0 5.326212 8.148765 4.819764 43 1 0 5.585222 6.391899 4.942430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139577 0.000000 3 F 5.943890 5.281730 0.000000 4 O 2.826221 4.925842 4.195811 0.000000 5 H 3.701018 5.050991 4.280422 0.977941 0.000000 6 N 7.613081 7.008333 3.892827 4.855441 4.168338 7 N 5.593299 5.933759 3.868491 2.772986 1.977331 8 N 5.646127 6.166204 2.860151 2.972132 2.558297 9 N 2.566987 5.626482 5.365706 4.194066 5.144343 10 N 9.353281 11.720232 12.329620 11.738896 12.701437 11 C 6.848779 6.460758 4.317043 4.052098 3.211231 12 C 6.916580 6.803556 2.896604 4.281341 3.817096 13 C 4.688077 6.136211 2.741034 2.421633 2.518788 14 C 3.348994 4.910651 2.960775 1.379180 1.911650 15 C 3.678012 3.695004 2.419714 2.480579 2.911778 16 C 3.538171 2.338472 3.597902 2.802705 3.115481 17 C 4.645078 1.341853 3.985894 4.126637 4.327075 18 C 5.577739 2.406810 3.566661 5.044744 5.286429 19 C 5.778346 3.573365 2.345554 4.841572 5.065282 20 C 5.096130 4.063997 1.349307 3.786242 4.021478 21 C 2.868049 4.865608 3.263622 2.399338 3.203573 22 C 1.743708 5.002658 4.685260 2.898315 3.849538 23 C 1.714023 5.962332 7.068386 4.493977 5.398825 24 C 2.543262 6.132205 6.679317 4.928553 5.885532 25 C 3.989095 7.154803 7.740757 6.384833 7.345179 26 C 4.700827 8.026212 9.074616 7.347295 8.293500 27 C 6.077149 9.111763 10.125500 8.682349 9.635464 28 C 6.764252 9.412912 10.019497 9.154311 10.116575 29 C 6.302514 8.693475 8.838010 8.413311 9.366999 30 C 4.986090 7.548694 7.618184 7.027704 7.980331 31 C 8.197797 10.674593 11.283781 10.585259 11.547749 32 H 7.361213 6.705715 5.273957 4.631849 3.698047 33 H 7.418528 7.315720 2.691157 4.967164 4.657708 34 H 2.937175 2.588783 4.475631 2.434944 2.754528 35 H 6.193817 2.679308 4.498694 6.012973 6.304601 36 H 3.745038 5.611555 3.075778 3.328957 4.064921 37 H 2.444072 6.549901 8.098750 5.260716 6.107859 38 H 4.422193 8.031940 9.402944 7.198775 8.112136 39 H 6.774797 9.871172 11.138631 9.475045 10.415208 40 H 7.130334 9.177327 8.989437 9.034936 9.971951 41 H 4.923530 7.137106 6.698045 6.582501 7.508545 42 H 5.270313 6.515800 2.260337 3.356433 3.554513 43 H 4.715032 6.956391 3.797840 2.586188 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613645 6.142414 0.000000 10 N 15.679417 14.228791 13.668338 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811033 15.411913 12 C 1.322276 2.198668 1.340932 7.190758 14.595176 13 C 3.609399 2.432194 1.454953 4.901669 12.349665 14 C 4.488267 2.864504 2.437874 3.775630 11.377365 15 C 4.915415 3.691540 3.263991 3.600054 10.978066 16 C 5.555305 4.180307 4.192465 4.007705 11.111543 17 C 6.122118 5.108268 5.111489 4.807771 11.350892 18 C 6.361730 5.763239 5.466698 5.079949 11.219835 19 C 5.576920 5.237857 4.670631 5.041900 11.449469 20 C 4.686550 4.161557 3.462311 4.531233 11.492462 21 C 5.775040 4.321945 3.753621 2.410102 9.955203 22 C 7.085035 5.388714 5.041791 1.300436 8.874856 23 C 9.194618 7.251435 7.177769 2.308171 7.766694 24 C 9.301470 7.561525 7.250264 1.377886 6.863526 25 C 10.628111 8.973858 8.577756 2.459861 5.388414 26 C 11.808453 10.036636 9.746817 3.743280 4.831438 27 C 13.042242 11.338146 10.981781 4.881284 3.509000 28 C 13.212297 11.681718 11.180700 5.072599 2.595985 29 C 12.179388 10.793778 10.188024 4.224931 3.509211 30 C 10.851710 9.419294 8.846501 2.838539 4.832666 31 C 14.573352 13.090209 12.553230 6.476993 1.158039 32 H 2.151814 2.100871 3.128997 8.564090 16.167352 33 H 2.153131 3.226282 2.128805 7.334077 14.511009 34 H 5.897568 4.200354 4.476097 4.094649 11.189394 35 H 7.399962 6.847055 6.547262 5.493344 10.938657 36 H 6.015443 4.867961 4.027130 2.570921 9.722678 37 H 10.054383 8.028676 8.069314 3.351734 7.732565 38 H 11.851670 9.951811 9.798143 4.099842 5.634576 39 H 13.955109 12.179500 11.888647 5.847275 3.488690 40 H 12.497589 11.269313 10.562833 4.858255 3.489145 41 H 10.071931 8.789772 8.115133 2.463262 5.650658 42 H 3.932037 3.305301 2.070214 4.945987 12.132890 43 H 4.146373 2.796711 2.086458 5.128195 12.457053 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622991 1.516488 0.000000 15 C 4.629381 4.123021 2.682799 1.561081 0.000000 16 C 5.025390 5.057730 3.890811 2.586371 1.481427 17 C 5.716889 5.738382 4.980427 3.819998 2.454095 18 C 6.261113 5.853382 5.294536 4.365571 2.817836 19 C 5.704990 4.907200 4.481129 3.867746 2.423447 20 C 4.782466 3.852320 3.153295 2.666037 1.471744 21 C 5.471577 4.789665 2.596769 1.469709 1.577361 22 C 6.610542 6.175751 3.881266 2.616004 2.671819 23 C 8.507112 8.406361 6.082140 4.783875 4.869876 24 C 8.797282 8.378395 6.037022 4.829449 4.722903 25 C 10.196238 9.648302 7.316590 6.184805 5.963652 26 C 11.282800 10.874432 8.502482 7.332035 7.178455 27 C 12.574578 12.065846 9.706733 8.583214 8.357145 28 C 12.881179 12.164766 9.877783 8.846276 8.505129 29 C 11.952392 11.092066 8.887267 7.932183 7.518700 30 C 10.587289 9.787407 7.557482 6.560808 6.186086 31 C 14.280101 13.503408 11.240096 10.244277 9.867125 32 H 1.080355 3.137476 4.463971 4.873777 5.391588 33 H 3.152772 1.080371 2.872423 4.072022 4.445588 34 H 5.138637 5.500278 4.171087 2.766561 2.224155 35 H 7.323346 6.900835 6.326378 5.359050 3.800849 36 H 5.939390 4.879090 2.758610 2.181422 2.210490 37 H 9.279944 9.329134 7.023067 5.722471 5.843465 38 H 11.212701 10.992946 8.606639 7.387159 7.346631 39 H 13.428541 13.008440 10.625928 9.478764 9.294058 40 H 12.381017 11.369713 9.269402 8.414274 7.924139 41 H 9.909866 8.972004 6.838720 5.934309 5.485699 42 H 4.145096 2.665501 1.087020 2.177645 2.912364 43 H 3.901948 3.166188 1.093314 2.117247 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442392 2.733631 2.358308 1.332826 0.000000 21 C 2.635641 3.735147 4.064123 3.638573 2.650384 22 C 3.088362 4.139069 4.661226 4.591729 3.875058 23 C 4.716065 5.576905 6.322535 6.625153 6.135160 24 C 4.820098 5.567333 6.005832 6.185825 5.769717 25 C 6.075317 6.647321 6.897847 7.102152 6.835423 26 C 7.137101 7.689763 8.054148 8.375314 8.134547 27 C 8.345632 8.795341 9.026439 9.347112 9.197897 28 C 8.632284 8.989407 8.994946 9.218547 9.148806 29 C 7.789050 8.126831 7.985761 8.088105 8.024991 30 C 6.479316 6.917550 6.872464 6.948641 6.786155 31 C 9.998263 10.283510 10.205717 10.433456 10.432255 32 H 5.543557 6.153953 6.824040 6.425102 5.615877 33 H 5.554484 6.156357 6.029296 4.912811 3.903046 34 H 1.082996 2.110160 3.400586 3.841912 3.432889 35 H 3.304213 2.190194 1.088596 2.162450 3.331261 36 H 3.477744 4.391167 4.382844 3.706780 2.727244 37 H 5.538699 6.343008 7.178183 7.586830 7.140624 38 H 7.180059 7.801508 8.349784 8.741060 8.442040 39 H 9.202411 9.649160 9.952327 10.334980 10.190175 40 H 8.292400 8.546773 8.225863 8.240666 8.248841 41 H 5.942065 6.362139 6.168169 6.101396 5.931930 42 H 4.316164 5.255646 5.274900 4.260161 2.958721 43 H 4.670126 5.864186 6.283162 5.524250 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889551 2.424053 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865888 3.587799 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020202 2.507349 1.401436 27 C 7.285841 5.975339 4.404334 3.778572 2.422153 28 C 7.450685 6.306145 5.207826 4.267559 2.792429 29 C 6.488073 5.517785 4.956005 3.765229 2.422363 30 C 5.126153 4.131381 3.775037 2.485998 1.400789 31 C 8.831458 7.726740 6.621634 5.705493 4.230375 32 H 6.296900 7.325058 9.051810 9.462793 10.891222 33 H 5.004968 6.456932 8.791568 8.601667 9.775845 34 H 2.958140 3.053648 4.256824 4.663246 6.006576 35 H 4.883020 5.287782 6.704042 6.300454 7.007166 36 H 1.085502 2.132785 4.487668 3.915027 4.949390 37 H 4.931484 3.482848 1.080120 2.213148 2.946134 38 H 6.298785 4.843971 2.718304 2.735411 2.162883 39 H 8.231348 6.870268 5.065257 4.654263 3.406316 40 H 6.949001 6.155076 5.899679 4.635165 3.406709 41 H 4.468462 3.732829 4.043504 2.677251 2.147342 42 H 2.751395 4.143587 6.476913 6.201949 7.348845 43 H 3.087861 4.117737 6.093372 6.142541 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914589 13.233861 13.614328 12.740374 11.365456 33 H 11.060197 12.182110 12.161549 11.015136 9.765892 34 H 6.922371 8.202361 8.661277 7.960894 6.634329 35 H 8.106156 8.962366 8.855139 7.870272 6.884462 36 H 6.273941 7.337938 7.316695 6.226622 4.934833 37 H 2.908709 4.244489 5.284232 5.315814 4.317783 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874887 40 H 3.874823 3.409112 2.155685 1.084226 2.150271 41 H 3.394492 3.874148 3.393409 2.147219 1.083366 42 H 8.616940 9.731646 9.749159 8.657154 7.387681 43 H 8.526341 9.742073 9.984973 9.069832 7.752543 31 32 33 34 35 31 C 0.000000 32 H 15.026669 0.000000 33 H 13.451776 4.168978 0.000000 34 H 10.057359 5.527606 6.131610 0.000000 35 H 9.979593 7.853201 7.020137 4.186054 0.000000 36 H 8.635834 6.862500 4.858609 3.969166 5.131827 37 H 6.626501 9.746347 9.768479 4.951595 7.501949 38 H 4.586212 11.770000 11.276555 6.804391 8.461479 39 H 2.674240 14.047487 13.163673 8.978509 9.867999 40 H 2.674212 13.214420 11.194941 8.584267 8.049040 41 H 4.599807 10.737242 8.879269 6.247460 6.224280 42 H 11.057757 5.194290 2.568195 4.800129 6.248898 43 H 11.347470 4.809821 3.514366 4.755726 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627844 2.240297 0.000000 39 H 8.339369 4.694285 2.459217 0.000000 40 H 6.545335 6.338982 4.959200 4.302043 0.000000 41 H 4.125773 4.793316 4.296659 4.958207 2.482233 42 H 2.485725 7.482181 8.852191 10.702953 8.919341 43 H 3.242393 6.968734 8.564225 10.616294 9.503285 41 42 43 41 H 0.000000 42 H 6.563697 0.000000 43 H 7.115970 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278184 0.0637802 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423137284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000158 -0.000140 0.000105 Rot= 1.000000 0.000003 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2039 1747. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 0.000000264 -0.000001332 2 9 0.000000679 0.000001625 -0.000000081 3 9 0.000000512 0.000001577 0.000000833 4 8 0.000000012 0.000000680 -0.000000805 5 1 0.000000092 0.000001035 -0.000001105 6 7 0.000000411 0.000002363 0.000000646 7 7 0.000000316 0.000001870 -0.000000683 8 7 0.000000176 0.000001791 0.000000530 9 7 -0.000000500 -0.000000573 -0.000000436 10 7 -0.000000464 -0.000003552 0.000000595 11 6 0.000000476 0.000002595 -0.000000731 12 6 0.000000559 0.000001958 -0.000000260 13 6 0.000000739 0.000000855 -0.000000051 14 6 -0.000000820 0.000000738 0.000000592 15 6 0.000000473 0.000001006 -0.000000223 16 6 0.000000298 0.000000981 -0.000000085 17 6 -0.000000375 0.000001055 0.000000035 18 6 0.000000538 0.000001201 0.000001056 19 6 0.000000375 0.000001133 0.000000853 20 6 -0.000000318 0.000000880 0.000000833 21 6 0.000000407 0.000000432 0.000000426 22 6 0.000000653 -0.000000466 -0.000000447 23 6 -0.000000428 -0.000000847 -0.000000452 24 6 0.000000017 -0.000001454 -0.000000443 25 6 -0.000000332 -0.000001706 0.000000006 26 6 -0.000000390 -0.000002058 -0.000000294 27 6 -0.000000489 -0.000002566 -0.000000454 28 6 -0.000000374 -0.000002518 0.000000311 29 6 -0.000000175 -0.000002459 0.000000331 30 6 -0.000000420 -0.000001258 0.000000392 31 6 -0.000000829 -0.000003407 0.000000411 32 1 0.000000409 0.000002753 -0.000000672 33 1 0.000000317 0.000001887 0.000000902 34 1 0.000000108 0.000000969 -0.000000525 35 1 0.000000170 0.000001033 0.000001017 36 1 -0.000000288 0.000000255 0.000000545 37 1 -0.000000398 -0.000000948 -0.000001356 38 1 -0.000000355 -0.000001928 -0.000001307 39 1 -0.000000559 -0.000002766 -0.000000634 40 1 -0.000000368 -0.000002354 0.000001147 41 1 -0.000000225 -0.000001530 0.000000727 42 1 0.000000212 0.000000721 0.000000466 43 1 0.000000001 0.000000734 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000159 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 135 136 137 138 DE= -1.81D-09 DEPred=-1.53D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.09D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00011 0.00174 0.00239 0.00263 0.00742 Eigenvalues --- 0.00837 0.01226 0.01475 0.01645 0.01727 Eigenvalues --- 0.01759 0.01824 0.01932 0.01992 0.02016 Eigenvalues --- 0.02056 0.02091 0.02132 0.02149 0.02163 Eigenvalues --- 0.02170 0.02203 0.02208 0.02239 0.02271 Eigenvalues --- 0.02524 0.02550 0.02567 0.02780 0.03063 Eigenvalues --- 0.03358 0.03569 0.03933 0.04882 0.05174 Eigenvalues --- 0.05576 0.05717 0.06282 0.06563 0.07188 Eigenvalues --- 0.07483 0.08139 0.09055 0.10394 0.11545 Eigenvalues --- 0.12044 0.12800 0.13956 0.14716 0.14917 Eigenvalues --- 0.15424 0.15689 0.15932 0.15968 0.15996 Eigenvalues --- 0.16212 0.17189 0.18034 0.18734 0.20672 Eigenvalues --- 0.21127 0.21889 0.22243 0.22675 0.23063 Eigenvalues --- 0.23437 0.23933 0.24039 0.24539 0.24683 Eigenvalues --- 0.25162 0.25579 0.26341 0.27581 0.28107 Eigenvalues --- 0.29582 0.29944 0.30989 0.31692 0.31904 Eigenvalues --- 0.32820 0.33210 0.34108 0.34628 0.34762 Eigenvalues --- 0.34962 0.35000 0.35320 0.35410 0.35426 Eigenvalues --- 0.35513 0.35532 0.35678 0.35909 0.36035 Eigenvalues --- 0.36346 0.36534 0.38101 0.39208 0.41556 Eigenvalues --- 0.42694 0.43905 0.45623 0.45953 0.46337 Eigenvalues --- 0.46792 0.47823 0.48741 0.49246 0.49511 Eigenvalues --- 0.50212 0.51152 0.52231 0.52551 0.53202 Eigenvalues --- 0.54039 0.55714 0.56824 0.59415 0.60756 Eigenvalues --- 0.63565 0.65633 1.29401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.32697119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72376 0.24512 0.03112 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009257 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 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53574 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 0.00001 -0.00001 -0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00001 0.00001 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00001 -0.00001 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00001 -0.00001 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97951 0.00000 -0.00000 0.00000 -0.00000 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2.11660 A59 2.08747 0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10225 0.00000 -0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 0.00000 2.10251 A73 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 -0.00001 0.00001 0.00000 3.14169 A77 3.14164 0.00000 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-0.86381 D37 2.91983 0.00000 0.00003 -0.00001 0.00001 2.91984 D38 1.61573 0.00000 0.00002 -0.00001 0.00001 1.61574 D39 -0.03983 0.00000 -0.00001 0.00001 -0.00000 -0.03983 D40 -2.56006 0.00000 -0.00000 0.00001 0.00000 -2.56006 D41 2.45084 0.00000 -0.00002 0.00001 -0.00000 2.45084 D42 -0.06939 0.00000 -0.00001 0.00001 -0.00000 -0.06939 D43 0.07407 0.00000 0.00002 -0.00001 0.00000 0.07407 D44 2.66963 0.00000 0.00001 -0.00001 0.00000 2.66963 D45 -2.39757 0.00000 0.00001 -0.00000 0.00000 -2.39757 D46 0.19799 0.00000 0.00000 0.00000 0.00000 0.19800 D47 -2.86958 -0.00000 0.00003 -0.00002 0.00001 -2.86957 D48 0.28712 -0.00000 0.00002 -0.00001 0.00001 0.28713 D49 -0.28056 0.00000 0.00003 -0.00002 0.00001 -0.28055 D50 2.87614 0.00000 0.00001 -0.00001 0.00000 2.87615 D51 2.30012 0.00000 0.00003 -0.00002 0.00001 2.30013 D52 -0.82637 0.00000 0.00002 -0.00001 0.00001 -0.82636 D53 0.06119 -0.00000 -0.00005 0.00004 -0.00001 0.06117 D54 3.06603 -0.00000 -0.00004 0.00003 -0.00001 3.06602 D55 -2.48517 0.00000 -0.00004 0.00003 -0.00001 -2.48518 D56 0.51967 0.00000 -0.00003 0.00002 -0.00001 0.51966 D57 1.22833 0.00000 -0.00006 0.00004 -0.00001 1.22831 D58 -2.05002 0.00000 -0.00004 0.00003 -0.00001 -2.05003 D59 -0.20680 0.00000 -0.00001 0.00001 0.00000 -0.20680 D60 -2.55868 0.00000 -0.00001 0.00001 -0.00000 -2.55868 D61 2.32187 0.00000 -0.00000 0.00001 0.00001 2.32188 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 -0.00001 0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 -0.00001 0.00000 -0.00000 -0.21011 D65 -0.02292 -0.00000 0.00001 -0.00001 -0.00000 -0.02292 D66 2.91627 -0.00000 0.00001 -0.00001 -0.00000 2.91627 D67 -2.83403 0.00000 -0.00001 0.00001 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00001 0.00001 0.00000 0.50738 D69 0.50584 0.00000 -0.00000 0.00001 0.00000 0.50585 D70 -2.43593 -0.00000 -0.00001 0.00001 0.00000 -2.43593 D71 -0.27010 -0.00000 -0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 0.00000 0.00000 -0.00000 -0.00000 2.65667 D73 2.74734 0.00000 0.00003 -0.00003 0.00001 2.74735 D74 -0.25196 -0.00000 0.00002 -0.00001 0.00000 -0.25196 D75 -0.11177 0.00000 -0.00004 0.00004 -0.00001 -0.11178 D76 3.01656 0.00000 -0.00004 0.00003 -0.00000 3.01655 D77 1.20786 -0.00000 -0.00004 0.00003 -0.00001 1.20786 D78 -1.94699 -0.00000 -0.00003 0.00003 -0.00001 -1.94700 D79 -2.72919 -0.00000 -0.00004 0.00004 -0.00001 -2.72920 D80 0.39914 0.00000 -0.00004 0.00003 -0.00000 0.39913 D81 0.00798 0.00000 0.00000 0.00000 0.00001 0.00798 D82 -3.13932 0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13312 0.00000 0.00002 0.00001 0.00002 -3.13310 D84 0.00277 0.00000 0.00001 0.00001 0.00002 0.00279 D85 -3.06502 -0.00000 0.00006 0.00009 0.00015 -3.06487 D86 0.07791 -0.00000 0.00007 0.00009 0.00015 0.07806 D87 0.08251 0.00000 0.00007 0.00009 0.00016 0.08268 D88 -3.05774 0.00000 0.00008 0.00009 0.00016 -3.05758 D89 -3.13571 0.00000 0.00001 0.00000 0.00001 -3.13570 D90 0.01117 -0.00000 0.00001 0.00001 0.00002 0.01119 D91 0.00455 0.00000 0.00000 0.00001 0.00001 0.00456 D92 -3.13175 -0.00000 0.00001 0.00001 0.00002 -3.13173 D93 3.13675 0.00000 -0.00000 -0.00000 -0.00001 3.13675 D94 -0.00377 -0.00000 -0.00000 -0.00000 -0.00001 -0.00378 D95 -0.00353 0.00000 -0.00000 -0.00000 -0.00001 -0.00354 D96 3.13913 -0.00000 -0.00000 -0.00001 -0.00001 3.13912 D97 -0.00232 -0.00000 -0.00000 -0.00000 -0.00001 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 -0.00000 -0.00001 -0.00001 3.13405 D100 -0.00500 0.00000 -0.00001 -0.00000 -0.00001 -0.00501 D101 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13810 0.00000 -0.00000 -0.00001 -0.00001 3.13809 D104 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D105 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000534 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-3.359105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649394 5.299948 7.297993 2 9 0 -1.111985 7.919017 3.843930 3 9 0 3.888022 9.620484 3.884596 4 8 0 3.115845 5.624279 4.903872 5 1 0 3.257143 5.387585 3.965587 6 7 0 5.254059 7.458851 0.949407 7 7 0 4.347812 6.054543 2.457120 8 7 0 4.950354 7.089357 3.081313 9 7 0 2.054756 7.542577 8.479399 10 7 0 -0.391141 9.414553 15.446001 11 6 0 4.553198 6.322038 1.180069 12 6 0 5.482195 7.915816 2.169058 13 6 0 4.939616 7.173856 4.533771 14 6 0 3.540228 6.926820 5.063321 15 6 0 2.419421 8.004969 4.927831 16 6 0 1.063706 7.508227 4.596307 17 6 0 0.116921 8.358479 4.155751 18 6 0 0.344858 9.789859 4.256593 19 6 0 1.632332 10.179315 4.202704 20 6 0 2.658068 9.344005 4.365640 21 6 0 3.076240 7.577518 6.296752 22 6 0 2.297401 6.917379 7.365224 23 6 0 1.011308 5.521752 8.873279 24 6 0 1.324779 6.764745 9.351569 25 6 0 0.953791 7.318425 10.667675 26 6 0 0.291763 6.537778 11.624927 27 6 0 -0.057330 7.071994 12.854848 28 6 0 0.257850 8.405331 13.143953 29 6 0 0.922035 9.194950 12.199172 30 6 0 1.265470 8.649990 10.970988 31 6 0 -0.101677 8.964304 14.419092 32 1 0 4.184391 5.675251 0.397244 33 1 0 6.010525 8.819299 2.436993 34 1 0 0.834937 6.457437 4.724313 35 1 0 -0.487036 10.425636 4.554555 36 1 0 3.703397 8.371756 6.689403 37 1 0 0.448413 4.732506 9.349616 38 1 0 0.048628 5.501906 11.415334 39 1 0 -0.569199 6.464387 13.592416 40 1 0 1.163769 10.226408 12.429834 41 1 0 1.779311 9.252128 10.231340 42 1 0 5.326236 8.148708 4.819782 43 1 0 5.585198 6.391832 4.942427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139581 0.000000 3 F 5.943884 5.281733 0.000000 4 O 2.826214 4.925835 4.195811 0.000000 5 H 3.701009 5.050963 4.280421 0.977941 0.000000 6 N 7.613081 7.008318 3.892820 4.855451 4.168352 7 N 5.593292 5.933707 3.868465 2.772988 1.977338 8 N 5.646123 6.166188 2.860142 2.972136 2.558307 9 N 2.566987 5.626502 5.365703 4.194064 5.144339 10 N 9.353277 11.720251 12.329628 11.738893 12.701431 11 C 6.848776 6.460711 4.317020 4.052105 3.211242 12 C 6.916582 6.803559 2.896610 4.281350 3.817110 13 C 4.688071 6.136206 2.741034 2.421633 2.518792 14 C 3.348988 4.910647 2.960773 1.379180 1.911650 15 C 3.678009 3.695004 2.419714 2.480578 2.911768 16 C 3.538168 2.338472 3.597905 2.802701 3.115461 17 C 4.645081 1.341853 3.985898 4.126631 4.327051 18 C 5.577744 2.406809 3.566662 5.044739 5.286408 19 C 5.778350 3.573365 2.345554 4.841570 5.065265 20 C 5.096128 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865613 3.263617 2.399339 3.203571 22 C 1.743708 5.002670 4.685256 2.898312 3.849533 23 C 1.714024 5.962349 7.068383 4.493972 5.398816 24 C 2.543261 6.132230 6.679315 4.928548 5.885524 25 C 3.989094 7.154833 7.740759 6.384829 7.345172 26 C 4.700824 8.026347 9.074628 7.347279 8.293486 27 C 6.077146 9.111882 10.125514 8.682336 9.635452 28 C 6.764248 9.412937 10.019503 9.154307 10.116569 29 C 6.302511 8.693406 8.838005 8.413317 9.366999 30 C 4.986088 7.548614 7.618175 7.027711 7.980332 31 C 8.197793 10.674615 11.283788 10.585256 11.547743 32 H 7.361209 6.705649 5.273928 4.631855 3.698055 33 H 7.418532 7.315745 2.691184 4.967174 4.657722 34 H 2.937167 2.588783 4.475636 2.434940 2.754511 35 H 6.193825 2.679307 4.498694 6.012970 6.304579 36 H 3.745038 5.611559 3.075769 3.328959 4.064923 37 H 2.444075 6.549906 8.098746 5.260713 6.107852 38 H 4.422187 8.032161 9.402959 7.198745 8.112112 39 H 6.774794 9.871350 11.138651 9.475027 10.415192 40 H 7.130332 9.177192 8.989427 9.034949 9.971956 41 H 4.923529 7.136931 6.698023 6.582517 7.508552 42 H 5.270306 6.515806 2.260345 3.356432 3.554518 43 H 4.715024 6.956382 3.797842 2.586180 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613636 6.142411 0.000000 10 N 15.679422 14.228786 13.668342 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411909 12 C 1.322275 2.198668 1.340933 7.190761 14.595187 13 C 3.609399 2.432195 1.454953 4.901668 12.349674 14 C 4.488269 2.864497 2.437874 3.775628 11.377368 15 C 4.915412 3.691512 3.263984 3.600058 10.978072 16 C 5.555302 4.180272 4.192456 4.007713 11.111548 17 C 6.122104 5.108219 5.111473 4.807789 11.350910 18 C 6.361708 5.763187 5.466679 5.079972 11.219866 19 C 5.576896 5.237808 4.670613 5.041919 11.449499 20 C 4.686536 4.161519 3.462298 4.531241 11.492478 21 C 5.775039 4.321935 3.753618 2.410103 9.955208 22 C 7.085035 5.388706 5.041788 1.300436 8.874857 23 C 9.194619 7.251428 7.177766 2.308172 7.766687 24 C 9.301470 7.561516 7.250260 1.377886 6.863524 25 C 10.628111 8.973850 8.577754 2.459862 5.388412 26 C 11.808449 10.036619 9.746796 3.743276 4.831438 27 C 13.042241 11.338132 10.981766 4.881283 3.509000 28 C 13.212300 11.681712 11.180702 5.072602 2.595985 29 C 12.179395 10.793779 10.188043 4.224938 3.509210 30 C 10.851716 9.419295 8.846520 2.838548 4.832665 31 C 14.573356 13.090204 12.553233 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564081 16.167342 33 H 2.153131 3.226282 2.128805 7.334084 14.511028 34 H 5.897574 4.200330 4.476095 4.094650 11.189387 35 H 7.399937 6.847002 6.547244 5.493372 10.938696 36 H 6.015439 4.867953 4.027128 2.570921 9.722688 37 H 10.054387 8.028673 8.069315 3.351734 7.732549 38 H 11.851657 9.951782 9.798102 4.099830 5.634579 39 H 13.955105 12.179482 11.888622 5.847271 3.488690 40 H 12.497602 11.269321 10.562867 4.858266 3.489142 41 H 10.071941 8.789780 8.115169 2.463277 5.650657 42 H 3.932037 3.305300 2.070214 4.945985 12.132900 43 H 4.146371 2.796719 2.086459 5.128197 12.457067 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622997 1.516488 0.000000 15 C 4.629361 4.123028 2.682800 1.561080 0.000000 16 C 5.025364 5.057738 3.890809 2.586368 1.481427 17 C 5.716846 5.738385 4.980424 3.819995 2.454095 18 C 6.261062 5.853381 5.294535 4.365569 2.817836 19 C 5.704942 4.907197 4.481129 3.867745 2.423447 20 C 4.782432 3.852322 3.153297 2.666037 1.471744 21 C 5.471570 4.789668 2.596770 1.469709 1.577362 22 C 6.610536 6.175753 3.881264 2.616002 2.671821 23 C 8.507110 8.406363 6.082136 4.783872 4.869877 24 C 8.797277 8.378397 6.037018 4.829446 4.722907 25 C 10.196234 9.648306 7.316589 6.184803 5.963659 26 C 11.282793 10.874421 8.502448 7.332022 7.178487 27 C 12.574572 12.065840 9.706708 8.583204 8.357173 28 C 12.881174 12.164774 9.877788 8.846277 8.505136 29 C 11.952388 11.092088 8.887302 7.932195 7.518684 30 C 10.587285 9.787428 7.557518 6.560821 6.186065 31 C 14.280097 13.503418 11.240103 10.244280 9.867132 32 H 1.080356 3.137476 4.463971 4.873772 5.391561 33 H 3.152772 1.080372 2.872422 4.072032 4.445608 34 H 5.138624 5.500291 4.171085 2.766559 2.224155 35 H 7.323293 6.900834 6.326378 5.359050 3.800849 36 H 5.939383 4.879091 2.758614 2.181423 2.210490 37 H 9.279945 9.329139 7.023066 5.722470 5.843464 38 H 11.212690 10.992917 8.606572 7.387132 7.346678 39 H 13.428536 13.008425 10.625885 9.478749 9.294099 40 H 12.381015 11.369748 9.269461 8.414294 7.924109 41 H 9.909863 8.972038 6.838789 5.934333 5.485650 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901953 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369412 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735152 4.064129 3.638579 2.650385 22 C 3.088366 4.139080 4.661239 4.591740 3.875062 23 C 4.716070 5.576919 6.322553 6.625166 6.135165 24 C 4.820108 5.567355 6.005859 6.185846 5.769726 25 C 6.075328 6.647347 6.897881 7.102180 6.835436 26 C 7.137168 7.689871 8.054265 8.375399 8.134590 27 C 8.345689 8.795437 9.026546 9.347193 9.197939 28 C 8.632291 8.989429 8.994979 9.218577 9.148822 29 C 7.789009 8.126778 7.985713 8.088078 8.024977 30 C 6.479266 6.917485 6.872403 6.948604 6.786134 31 C 9.998269 10.283530 10.205749 10.433486 10.432271 32 H 5.543520 6.153893 6.823972 6.425039 5.615833 33 H 5.554509 6.156383 6.029321 4.912836 3.903071 34 H 1.082996 2.110159 3.400585 3.841912 3.432889 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391171 4.382849 3.706785 2.727244 37 H 5.538697 6.343012 7.178191 7.586837 7.140625 38 H 7.180169 7.801681 8.349962 8.741184 8.442102 39 H 9.202497 9.649301 9.952480 10.335092 10.190233 40 H 8.292326 8.546666 8.225756 8.240597 8.248806 41 H 5.941959 6.361991 6.168015 6.101289 5.931871 42 H 4.316170 5.255654 5.274911 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524252 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216947 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101132 4.723531 3.020202 2.507348 1.401436 27 C 7.285839 5.975336 4.404331 3.778571 2.422152 28 C 7.450688 6.306146 5.207820 4.267557 2.792428 29 C 6.488085 5.517790 4.955998 3.765228 2.422362 30 C 5.126165 4.131387 3.775030 2.485998 1.400789 31 C 8.831463 7.726741 6.621627 5.705492 4.230374 32 H 6.296890 7.325050 9.051805 9.462785 10.891214 33 H 5.004976 6.456938 8.791573 8.601672 9.775853 34 H 2.958139 3.053647 4.256822 4.663248 6.006578 35 H 4.883028 5.287799 6.704065 6.300487 7.007209 36 H 1.085502 2.132785 4.487669 3.915026 4.949392 37 H 4.931486 3.482849 1.080120 2.213146 2.946127 38 H 6.298768 4.843958 2.718306 2.735407 2.162881 39 H 8.231342 6.870263 5.065256 4.654262 3.406316 40 H 6.949018 6.155085 5.899671 4.635165 3.406708 41 H 4.468481 3.732840 4.043496 2.677251 2.147343 42 H 2.751396 4.143584 6.476907 6.201943 7.348843 43 H 3.087866 4.117737 6.093366 6.142537 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722540 32 H 11.914586 13.233858 13.614318 12.740359 11.365440 33 H 11.060186 12.182104 12.161564 11.015170 9.765925 34 H 6.922425 8.202404 8.661274 7.960847 6.634274 35 H 8.106301 8.962501 8.855182 7.870212 6.884388 36 H 6.273923 7.337926 7.316703 6.226650 4.934863 37 H 2.908709 4.244483 5.284218 5.315797 4.317767 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616902 9.731618 9.749165 8.657193 7.387722 43 H 8.526286 9.742030 9.984981 9.069890 7.752605 31 32 33 34 35 31 C 0.000000 32 H 15.026659 0.000000 33 H 13.451793 4.168979 0.000000 34 H 10.057354 5.527584 6.131634 0.000000 35 H 9.979633 7.853128 7.020163 4.186052 0.000000 36 H 8.635843 6.862490 4.858614 3.969164 5.131835 37 H 6.626485 9.746346 9.768487 4.951587 7.501960 38 H 4.586214 11.769999 11.276521 6.804490 8.461698 39 H 2.674239 14.047488 13.163656 8.978580 9.868190 40 H 2.674211 13.214402 11.194993 8.584191 8.048905 41 H 4.599807 10.737221 8.879322 6.247358 6.224093 42 H 11.057766 5.194290 2.568196 4.800133 6.248910 43 H 11.347482 4.809827 3.514356 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627805 2.240311 0.000000 39 H 8.339347 4.694284 2.459221 0.000000 40 H 6.545379 6.338962 4.959201 4.302043 0.000000 41 H 4.125831 4.793299 4.296659 4.958208 2.482235 42 H 2.485727 7.482178 8.852119 10.702906 8.919409 43 H 3.242406 6.968733 8.564117 10.616222 9.503382 41 42 43 41 H 0.000000 42 H 6.563777 0.000000 43 H 7.116086 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278194 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4427636650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000099 0.000078 -0.000053 Rot= 1.000000 -0.000002 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3404 2671. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2482 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000138 -0.000000927 2 9 0.000000320 0.000001450 -0.000000093 3 9 0.000000331 0.000001291 0.000000987 4 8 0.000000067 0.000000907 -0.000000714 5 1 0.000000190 0.000001206 -0.000001034 6 7 0.000000501 0.000002517 0.000000171 7 7 0.000000341 0.000001792 -0.000000440 8 7 0.000000309 0.000001566 -0.000000116 9 7 -0.000000337 -0.000000730 -0.000000074 10 7 -0.000000460 -0.000003618 0.000000584 11 6 0.000000450 0.000002681 -0.000000321 12 6 0.000000349 0.000001862 0.000000230 13 6 0.000000184 0.000000892 -0.000000074 14 6 0.000000028 0.000000693 0.000000038 15 6 0.000000135 0.000000893 0.000000018 16 6 0.000000186 0.000000953 -0.000000171 17 6 0.000000124 0.000001294 0.000000177 18 6 0.000000251 0.000001048 0.000000805 19 6 0.000000348 0.000001316 0.000001057 20 6 0.000000199 0.000001039 0.000000836 21 6 0.000000125 0.000000280 0.000000362 22 6 0.000000080 -0.000000201 -0.000000410 23 6 -0.000000332 -0.000000700 -0.000000830 24 6 -0.000000114 -0.000001150 -0.000000352 25 6 -0.000000261 -0.000001572 -0.000000220 26 6 -0.000000341 -0.000001961 -0.000000579 27 6 -0.000000512 -0.000002565 -0.000000481 28 6 -0.000000302 -0.000002595 0.000000218 29 6 -0.000000344 -0.000002324 0.000000529 30 6 -0.000000350 -0.000001749 0.000000346 31 6 -0.000000849 -0.000003226 0.000000563 32 1 0.000000468 0.000002770 -0.000000679 33 1 0.000000345 0.000001873 0.000000823 34 1 0.000000131 0.000000972 -0.000000599 35 1 0.000000234 0.000001094 0.000001053 36 1 -0.000000012 0.000000138 0.000000454 37 1 -0.000000257 -0.000001082 -0.000001425 38 1 -0.000000371 -0.000001866 -0.000001086 39 1 -0.000000541 -0.000002817 -0.000000647 40 1 -0.000000348 -0.000002368 0.000001109 41 1 -0.000000172 -0.000001452 0.000000681 42 1 0.000000169 0.000000837 0.000000487 43 1 0.000000123 0.000000749 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000076 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 135 136 137 139 DE= -9.78D-11 DEPred=-3.36D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 0 Eigenvalues --- 0.00013 0.00185 0.00237 0.00283 0.00763 Eigenvalues --- 0.00844 0.01232 0.01475 0.01637 0.01737 Eigenvalues --- 0.01778 0.01827 0.01918 0.01997 0.02016 Eigenvalues --- 0.02064 0.02094 0.02132 0.02149 0.02165 Eigenvalues --- 0.02171 0.02204 0.02208 0.02239 0.02275 Eigenvalues --- 0.02525 0.02556 0.02567 0.02790 0.03112 Eigenvalues --- 0.03446 0.03575 0.03949 0.05009 0.05182 Eigenvalues --- 0.05579 0.05746 0.06320 0.06700 0.07140 Eigenvalues --- 0.07521 0.07926 0.09059 0.10325 0.11352 Eigenvalues --- 0.12122 0.12940 0.14021 0.14561 0.14863 Eigenvalues --- 0.15376 0.15672 0.15950 0.15961 0.15994 Eigenvalues --- 0.16219 0.17234 0.17920 0.18885 0.20926 Eigenvalues --- 0.21055 0.21862 0.22381 0.22747 0.23070 Eigenvalues --- 0.23537 0.23902 0.24049 0.24577 0.24703 Eigenvalues --- 0.25179 0.25570 0.26514 0.27486 0.28258 Eigenvalues --- 0.29559 0.29884 0.31064 0.31653 0.32000 Eigenvalues --- 0.33039 0.33085 0.34160 0.34657 0.34754 Eigenvalues --- 0.34959 0.35011 0.35323 0.35416 0.35427 Eigenvalues --- 0.35495 0.35551 0.35691 0.35905 0.36039 Eigenvalues --- 0.36244 0.36592 0.38120 0.40596 0.41410 Eigenvalues --- 0.42693 0.43619 0.45837 0.46052 0.46306 Eigenvalues --- 0.46792 0.47851 0.48785 0.49221 0.50215 Eigenvalues --- 0.50392 0.51312 0.52398 0.52732 0.53395 Eigenvalues --- 0.54208 0.55674 0.57052 0.59631 0.61607 Eigenvalues --- 0.63771 0.66738 1.29349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.94311924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62051 0.35109 0.02840 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11731 -0.00000 -0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A26 2.03184 0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00000 0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08541 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 -0.00000 0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 -0.00000 0.00000 -0.00000 2.18079 A40 2.15296 -0.00000 -0.00000 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A59 2.08747 0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 -0.00000 0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10225 0.00000 -0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A74 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 -0.00000 0.00000 0.00000 3.14169 A77 3.14163 0.00000 0.00000 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3.06602 D55 -2.48518 0.00000 -0.00000 0.00000 -0.00000 -2.48518 D56 0.51966 0.00000 -0.00000 0.00000 -0.00000 0.51966 D57 1.22831 0.00000 -0.00000 0.00000 -0.00000 1.22831 D58 -2.05003 0.00000 -0.00000 0.00000 0.00000 -2.05003 D59 -0.20680 -0.00000 -0.00000 0.00000 -0.00000 -0.20680 D60 -2.55868 -0.00000 -0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21011 0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91627 -0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 0.00000 -0.00000 0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 -0.00000 0.00000 -0.00000 0.50738 D69 0.50585 0.00000 -0.00000 0.00000 -0.00000 0.50585 D70 -2.43593 0.00000 -0.00000 0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 -0.00000 0.00000 -0.27011 D72 2.65667 -0.00000 0.00000 -0.00000 0.00000 2.65667 D73 2.74735 0.00000 0.00000 0.00000 0.00000 2.74735 D74 -0.25196 -0.00000 0.00000 -0.00000 0.00000 -0.25196 D75 -0.11178 0.00000 -0.00000 0.00000 -0.00000 -0.11178 D76 3.01655 0.00000 -0.00000 0.00000 -0.00000 3.01655 D77 1.20786 0.00000 -0.00000 0.00000 -0.00000 1.20785 D78 -1.94700 0.00000 -0.00000 0.00000 -0.00000 -1.94700 D79 -2.72920 -0.00000 -0.00000 -0.00000 -0.00000 -2.72920 D80 0.39913 -0.00000 -0.00000 0.00000 -0.00000 0.39913 D81 0.00798 0.00000 -0.00000 0.00000 0.00000 0.00798 D82 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D83 -3.13310 0.00000 -0.00001 0.00000 -0.00001 -3.13310 D84 0.00279 -0.00000 -0.00001 0.00000 -0.00000 0.00278 D85 -3.06487 -0.00000 -0.00005 0.00000 -0.00005 -3.06492 D86 0.07806 -0.00000 -0.00005 -0.00000 -0.00005 0.07801 D87 0.08268 -0.00000 -0.00005 0.00000 -0.00005 0.08263 D88 -3.05758 -0.00000 -0.00005 -0.00000 -0.00005 -3.05763 D89 -3.13570 -0.00000 -0.00000 -0.00000 -0.00000 -3.13570 D90 0.01119 -0.00000 -0.00001 -0.00000 -0.00001 0.01118 D91 0.00456 0.00000 -0.00000 0.00000 -0.00000 0.00456 D92 -3.13173 0.00000 -0.00001 -0.00000 -0.00001 -3.13174 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.13912 -0.00000 0.00000 -0.00000 0.00000 3.13912 D97 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 -0.00000 0.00000 -0.00000 0.00000 3.13405 D100 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D104 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D106 -3.14074 0.00000 -0.00000 0.00000 -0.00000 -3.14074 D107 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.475601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649403 5.299944 7.297998 2 9 0 -1.111988 7.918987 3.843922 3 9 0 3.888007 9.620489 3.884594 4 8 0 3.115855 5.624279 4.903874 5 1 0 3.257155 5.387584 3.965590 6 7 0 5.254057 7.458864 0.949408 7 7 0 4.347825 6.054546 2.457122 8 7 0 4.950356 7.089367 3.081315 9 7 0 2.054751 7.542579 8.479397 10 7 0 -0.391121 9.414557 15.446006 11 6 0 4.553208 6.322044 1.180071 12 6 0 5.482188 7.915832 2.169059 13 6 0 4.939616 7.173867 4.533772 14 6 0 3.540229 6.926823 5.063322 15 6 0 2.419415 8.004964 4.927828 16 6 0 1.063704 7.508212 4.596303 17 6 0 0.116914 8.358458 4.155744 18 6 0 0.344841 9.789839 4.256585 19 6 0 1.632312 10.179304 4.202697 20 6 0 2.658054 9.344002 4.365635 21 6 0 3.076236 7.577521 6.296752 22 6 0 2.297400 6.917379 7.365225 23 6 0 1.011315 5.521749 8.873284 24 6 0 1.324779 6.764745 9.351570 25 6 0 0.953791 7.318427 10.667676 26 6 0 0.291714 6.537797 11.624908 27 6 0 -0.057375 7.072013 12.854831 28 6 0 0.257857 8.405334 13.143956 29 6 0 0.922089 9.194936 12.199193 30 6 0 1.265518 8.649976 10.971008 31 6 0 -0.101665 8.964307 14.419096 32 1 0 4.184409 5.675252 0.397246 33 1 0 6.010507 8.819321 2.436994 34 1 0 0.834942 6.457421 4.724310 35 1 0 -0.487058 10.425610 4.554544 36 1 0 3.703386 8.371765 6.689401 37 1 0 0.448428 4.732498 9.349623 38 1 0 0.048535 5.501939 11.415298 39 1 0 -0.569281 6.464420 13.592384 40 1 0 1.163862 10.226381 12.429871 41 1 0 1.779395 9.252101 10.231374 42 1 0 5.326230 8.148721 4.819783 43 1 0 5.585202 6.391847 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943885 5.281734 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701012 5.050962 4.280423 0.977941 0.000000 6 N 7.613084 7.008313 3.892818 4.855452 4.168353 7 N 5.593298 5.933710 3.868469 2.772991 1.977341 8 N 5.646126 6.166186 2.860143 2.972137 2.558307 9 N 2.566987 5.626505 5.365701 4.194065 5.144340 10 N 9.353278 11.720271 12.329622 11.738894 12.701433 11 C 6.848781 6.460711 4.317022 4.052107 3.211244 12 C 6.916583 6.803553 2.896607 4.281351 3.817111 13 C 4.688073 6.136205 2.741035 2.421632 2.518792 14 C 3.348990 4.910647 2.960774 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480578 2.911768 16 C 3.538170 2.338472 3.597906 2.802700 3.115460 17 C 4.645082 1.341853 3.985898 4.126630 4.327050 18 C 5.577744 2.406809 3.566662 5.044738 5.286407 19 C 5.778350 3.573365 2.345554 4.841570 5.065266 20 C 5.096128 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743707 5.002672 4.685255 2.898313 3.849535 23 C 1.714024 5.962353 7.068383 4.493975 5.398820 24 C 2.543261 6.132234 6.679314 4.928551 5.885527 25 C 3.989094 7.154840 7.740756 6.384831 7.345175 26 C 4.700824 8.026321 9.074622 7.347284 8.293491 27 C 6.077147 9.111864 10.125508 8.682340 9.635456 28 C 6.764249 9.412951 10.019499 9.154309 10.116571 29 C 6.302512 8.693450 8.838004 8.413315 9.367000 30 C 4.986089 7.548658 7.618175 7.027709 7.980332 31 C 8.197795 10.674632 11.283784 10.585257 11.547745 32 H 7.361215 6.705650 5.273931 4.631858 3.698058 33 H 7.418531 7.315736 2.691176 4.967173 4.657722 34 H 2.937170 2.588783 4.475637 2.434939 2.754510 35 H 6.193824 2.679306 4.498694 6.012969 6.304579 36 H 3.745039 5.611558 3.075766 3.328960 4.064924 37 H 2.444075 6.549913 8.098746 5.260715 6.107855 38 H 4.422187 8.032103 9.402951 7.198754 8.112119 39 H 6.774795 9.871313 11.138642 9.475033 10.415198 40 H 7.130333 9.177259 8.989428 9.034946 9.971955 41 H 4.923529 7.137005 6.698027 6.582513 7.508550 42 H 5.270307 6.515807 2.260346 3.356432 3.554518 43 H 4.715026 6.956381 3.797843 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142412 0.000000 10 N 15.679417 14.228788 13.668339 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411909 12 C 1.322275 2.198669 1.340933 7.190759 14.595180 13 C 3.609399 2.432195 1.454953 4.901668 12.349668 14 C 4.488269 2.864500 2.437874 3.775628 11.377366 15 C 4.915409 3.691515 3.263984 3.600059 10.978076 16 C 5.555298 4.180274 4.192455 4.007715 11.111559 17 C 6.122099 5.108222 5.111472 4.807791 11.350924 18 C 6.361702 5.763189 5.466678 5.079972 11.219877 19 C 5.576891 5.237811 4.670612 5.041918 11.449504 20 C 4.686532 4.161522 3.462297 4.531240 11.492479 21 C 5.775038 4.321938 3.753619 2.410103 9.955206 22 C 7.085035 5.388710 5.041789 1.300436 8.874857 23 C 9.194622 7.251434 7.177769 2.308172 7.766690 24 C 9.301470 7.561521 7.250261 1.377886 6.863525 25 C 10.628111 8.973854 8.577755 2.459862 5.388413 26 C 11.808451 10.036627 9.746803 3.743277 4.831439 27 C 13.042241 11.338138 10.981771 4.881283 3.509001 28 C 13.212298 11.681715 11.180700 5.072601 2.595985 29 C 12.179391 10.793779 10.188035 4.224936 3.509209 30 C 10.851712 9.419295 8.846513 2.838545 4.832665 31 C 14.573353 13.090206 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167346 33 H 2.153131 3.226282 2.128805 7.334079 14.511015 34 H 5.897571 4.200333 4.476094 4.094653 11.189399 35 H 7.399932 6.847005 6.547243 5.493372 10.938710 36 H 6.015437 4.867955 4.027129 2.570920 9.722681 37 H 10.054389 8.028678 8.069316 3.351734 7.732555 38 H 11.851661 9.951793 9.798115 4.099833 5.634580 39 H 13.955107 12.179490 11.888630 5.847273 3.488691 40 H 12.497595 11.269319 10.562855 4.858263 3.489140 41 H 10.071935 8.789778 8.115156 2.463272 5.650656 42 H 3.932037 3.305300 2.070214 4.945984 12.132892 43 H 4.146371 2.796717 2.086459 5.128198 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622996 1.516489 0.000000 15 C 4.629360 4.123024 2.682800 1.561080 0.000000 16 C 5.025363 5.057733 3.890809 2.586368 1.481426 17 C 5.716845 5.738379 4.980424 3.819995 2.454095 18 C 6.261062 5.853375 5.294535 4.365568 2.817836 19 C 5.704942 4.907192 4.481130 3.867746 2.423448 20 C 4.782433 3.852318 3.153297 2.666037 1.471744 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175752 3.881264 2.616002 2.671822 23 C 8.507115 8.406364 6.082138 4.783873 4.869879 24 C 8.797280 8.378396 6.037020 4.829447 4.722909 25 C 10.196236 9.648304 7.316589 6.184803 5.963660 26 C 11.282797 10.874423 8.502458 7.332026 7.178480 27 C 12.574576 12.065840 9.706715 8.583207 8.357169 28 C 12.881176 12.164769 9.877785 8.846276 8.505139 29 C 11.952389 11.092078 8.887290 7.932190 7.518695 30 C 10.587286 9.787419 7.557506 6.560817 6.186077 31 C 14.280098 13.503412 11.240099 10.244278 9.867136 32 H 1.080356 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072029 4.445601 34 H 5.138625 5.500288 4.171085 2.766559 2.224155 35 H 7.323292 6.900828 6.326378 5.359049 3.800849 36 H 5.939384 4.879089 2.758616 2.181423 2.210490 37 H 9.279949 9.329140 7.023067 5.722470 5.843466 38 H 11.212695 10.992925 8.606591 7.387139 7.346665 39 H 13.428540 13.008429 10.625898 9.478754 9.294090 40 H 12.381015 11.369734 9.269441 8.414288 7.924125 41 H 9.909863 8.972024 6.838766 5.934325 5.485671 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901952 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650385 22 C 3.088368 4.139081 4.661239 4.591740 3.875061 23 C 4.716073 5.576921 6.322554 6.625167 6.135165 24 C 4.820111 5.567358 6.005859 6.185846 5.769725 25 C 6.075333 6.647352 6.897883 7.102180 6.835436 26 C 7.137155 7.689849 8.054241 8.375381 8.134580 27 C 8.345680 8.795421 9.026527 9.347177 9.197930 28 C 8.632300 8.989440 8.994987 9.218580 9.148823 29 C 7.789033 8.126813 7.985747 8.088100 8.024987 30 C 6.479292 6.917521 6.872438 6.948627 6.786146 31 C 9.998279 10.283542 10.205759 10.433490 10.432272 32 H 5.543521 6.153894 6.823973 6.425040 5.615835 33 H 5.554501 6.156374 6.029311 4.912825 3.903062 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706783 2.727242 37 H 5.538701 6.343017 7.178194 7.586839 7.140626 38 H 7.180139 7.801635 8.349914 8.741151 8.442084 39 H 9.202479 9.649270 9.952446 10.335066 10.190219 40 H 8.292362 8.546720 8.225811 8.240635 8.248824 41 H 5.942003 6.362054 6.168080 6.101335 5.931895 42 H 4.316170 5.255655 5.274912 4.260175 2.958735 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422153 28 C 7.450687 6.306146 5.207821 4.267558 2.792428 29 C 6.488081 5.517789 4.956000 3.765228 2.422362 30 C 5.126161 4.131385 3.775033 2.485999 1.400789 31 C 8.831462 7.726742 6.621629 5.705492 4.230374 32 H 6.296892 7.325054 9.051812 9.462790 10.891219 33 H 5.004972 6.456934 8.791571 8.601668 9.775847 34 H 2.958140 3.053649 4.256826 4.663252 6.006584 35 H 4.883028 5.287799 6.704065 6.300488 7.007212 36 H 1.085502 2.132784 4.487669 3.915026 4.949390 37 H 4.931486 3.482850 1.080120 2.213147 2.946130 38 H 6.298772 4.843961 2.718304 2.735407 2.162881 39 H 8.231345 6.870265 5.065256 4.654262 3.406316 40 H 6.949013 6.155083 5.899673 4.635165 3.406708 41 H 4.468475 3.732837 4.043499 2.677251 2.147342 42 H 2.751396 4.143583 6.476908 6.201943 7.348841 43 H 3.087868 4.117738 6.093368 6.142539 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914590 13.233862 13.614323 12.740364 11.365446 33 H 11.060186 12.182102 12.161555 11.015154 9.765910 34 H 6.922414 8.202397 8.661283 7.960871 6.634299 35 H 8.106271 8.962477 8.855191 7.870255 6.884432 36 H 6.273928 7.337929 7.316698 6.226639 4.934851 37 H 2.908709 4.244485 5.284222 5.315802 4.317773 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616911 9.731623 9.749160 8.657177 7.387706 43 H 8.526303 9.742043 9.984978 9.069871 7.752585 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451783 4.168978 0.000000 34 H 10.057365 5.527585 6.131628 0.000000 35 H 9.979646 7.853129 7.020152 4.186052 0.000000 36 H 8.635838 6.862491 4.858609 3.969164 5.131833 37 H 6.626490 9.746353 9.768484 4.951593 7.501963 38 H 4.586214 11.770003 11.276528 6.804462 8.461640 39 H 2.674239 14.047492 13.163658 8.978565 9.868148 40 H 2.674211 13.214407 11.194971 8.584225 8.048975 41 H 4.599807 10.737226 8.879300 6.247398 6.224173 42 H 11.057759 5.194290 2.568195 4.800133 6.248912 43 H 11.347477 4.809826 3.514359 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627815 2.240305 0.000000 39 H 8.339353 4.694284 2.459221 0.000000 40 H 6.545363 6.338969 4.959201 4.302043 0.000000 41 H 4.125810 4.793305 4.296658 4.958208 2.482235 42 H 2.485728 7.482177 8.852137 10.702917 8.919385 43 H 3.242409 6.968733 8.564149 10.616244 9.503352 41 42 43 41 H 0.000000 42 H 6.563749 0.000000 43 H 7.116050 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424421301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000034 -0.000027 0.000018 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3256 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2679 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000207 -0.000000981 2 9 0.000000236 0.000001400 -0.000000106 3 9 0.000000294 0.000001203 0.000001031 4 8 0.000000102 0.000000901 -0.000000712 5 1 0.000000186 0.000001249 -0.000000895 6 7 0.000000453 0.000002488 0.000000101 7 7 0.000000308 0.000001904 -0.000000519 8 7 0.000000260 0.000001566 -0.000000007 9 7 -0.000000086 -0.000000706 0.000000002 10 7 -0.000000618 -0.000003650 0.000000604 11 6 0.000000425 0.000002458 -0.000000322 12 6 0.000000365 0.000001960 0.000000390 13 6 0.000000143 0.000000947 0.000000048 14 6 0.000000131 0.000000734 -0.000000172 15 6 0.000000194 0.000000878 0.000000182 16 6 0.000000132 0.000001025 -0.000000124 17 6 0.000000226 0.000001282 0.000000172 18 6 0.000000234 0.000001142 0.000000816 19 6 0.000000241 0.000001269 0.000001056 20 6 0.000000281 0.000001053 0.000000827 21 6 0.000000082 0.000000224 0.000000090 22 6 -0.000000129 -0.000000149 -0.000000293 23 6 -0.000000214 -0.000000802 -0.000001022 24 6 -0.000000227 -0.000001022 -0.000000422 25 6 -0.000000286 -0.000001601 -0.000000216 26 6 -0.000000393 -0.000001991 -0.000000629 27 6 -0.000000478 -0.000002542 -0.000000410 28 6 -0.000000442 -0.000002670 0.000000186 29 6 -0.000000378 -0.000002238 0.000000595 30 6 -0.000000264 -0.000001770 0.000000392 31 6 -0.000000534 -0.000003159 0.000000459 32 1 0.000000461 0.000002786 -0.000000677 33 1 0.000000381 0.000001856 0.000000822 34 1 0.000000151 0.000000978 -0.000000605 35 1 0.000000261 0.000001091 0.000001039 36 1 0.000000042 0.000000047 0.000000431 37 1 -0.000000237 -0.000001032 -0.000001383 38 1 -0.000000378 -0.000001899 -0.000001036 39 1 -0.000000522 -0.000002845 -0.000000688 40 1 -0.000000368 -0.000002362 0.000001060 41 1 -0.000000227 -0.000001426 0.000000693 42 1 0.000000172 0.000000858 0.000000487 43 1 0.000000130 0.000000770 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001069 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 0.000000025 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 140 DE= 2.41D-11 DEPred=-6.48D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 -1 Eigenvalues --- 0.00002 0.00185 0.00237 0.00259 0.00758 Eigenvalues --- 0.00871 0.01229 0.01453 0.01651 0.01718 Eigenvalues --- 0.01760 0.01828 0.01922 0.02002 0.02017 Eigenvalues --- 0.02071 0.02090 0.02128 0.02148 0.02158 Eigenvalues --- 0.02167 0.02204 0.02209 0.02237 0.02281 Eigenvalues --- 0.02521 0.02526 0.02574 0.02778 0.03120 Eigenvalues --- 0.03354 0.03575 0.03923 0.04956 0.05165 Eigenvalues --- 0.05607 0.05748 0.06094 0.06715 0.07167 Eigenvalues --- 0.07543 0.08254 0.09060 0.10469 0.11346 Eigenvalues --- 0.12393 0.12715 0.13986 0.14645 0.14878 Eigenvalues --- 0.15515 0.15672 0.15962 0.15969 0.16000 Eigenvalues --- 0.16217 0.17220 0.17767 0.18810 0.20764 Eigenvalues --- 0.21083 0.21877 0.22456 0.22915 0.23227 Eigenvalues --- 0.23558 0.23853 0.24061 0.24565 0.24711 Eigenvalues --- 0.25130 0.25672 0.26461 0.27804 0.28307 Eigenvalues --- 0.29595 0.29840 0.31042 0.31524 0.32056 Eigenvalues --- 0.33121 0.33297 0.34175 0.34754 0.34836 Eigenvalues --- 0.34951 0.35081 0.35313 0.35422 0.35447 Eigenvalues --- 0.35512 0.35541 0.35710 0.35874 0.36020 Eigenvalues --- 0.36495 0.36731 0.38397 0.38837 0.42144 Eigenvalues --- 0.42848 0.44051 0.45336 0.45920 0.46419 Eigenvalues --- 0.46819 0.47525 0.48776 0.49295 0.50075 Eigenvalues --- 0.50650 0.51414 0.52484 0.52731 0.53737 Eigenvalues --- 0.54419 0.56185 0.57537 0.59338 0.62894 Eigenvalues --- 0.64561 0.66575 1.29371 Eigenvalue 1 is 2.48D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50505 0.50474 0.47851 0.47820 0.06487 D90 D92 D4 D99 D84 1 0.05894 0.05863 -0.05397 -0.04388 0.03941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.96980629D-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: 0.30862 0.69138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 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2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 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D55 -2.48518 0.00000 0.00000 -0.00000 -0.00000 -2.48519 D56 0.51966 0.00000 0.00000 -0.00000 -0.00000 0.51966 D57 1.22831 -0.00000 0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 -0.00000 -0.00000 0.00000 -0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 0.00000 -0.00000 0.00000 -0.00000 -2.55868 D61 2.32188 0.00000 0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 0.00000 -0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00000 0.00000 0.00000 2.91627 D67 -2.83403 0.00000 0.00000 0.00000 0.00000 -2.83403 D68 0.50738 0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 -0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 D73 2.74735 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0.00000 0.00000 0.00456 D92 -3.13174 0.00000 0.00000 0.00000 0.00001 -3.13173 D93 3.13675 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D95 -0.00354 -0.00000 -0.00000 0.00000 -0.00000 -0.00354 D96 3.13912 0.00000 -0.00000 -0.00000 -0.00000 3.13912 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D100 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D105 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.281746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649388 5.299947 7.297994 2 9 0 -1.111986 7.919005 3.843917 3 9 0 3.888018 9.620486 3.884601 4 8 0 3.115846 5.624278 4.903871 5 1 0 3.257148 5.387583 3.965587 6 7 0 5.254062 7.458861 0.949411 7 7 0 4.347824 6.054544 2.457121 8 7 0 4.950356 7.089362 3.081316 9 7 0 2.054748 7.542577 8.479397 10 7 0 -0.391117 9.414555 15.446009 11 6 0 4.553210 6.322042 1.180070 12 6 0 5.482192 7.915826 2.169063 13 6 0 4.939615 7.173858 4.533774 14 6 0 3.540226 6.926820 5.063322 15 6 0 2.419417 8.004966 4.927827 16 6 0 1.063704 7.508220 4.596300 17 6 0 0.116918 8.358470 4.155741 18 6 0 0.344852 9.789850 4.256586 19 6 0 1.632324 10.179310 4.202699 20 6 0 2.658062 9.344003 4.365638 21 6 0 3.076234 7.577518 6.296752 22 6 0 2.297394 6.917378 7.365223 23 6 0 1.011302 5.521752 8.873280 24 6 0 1.324773 6.764745 9.351568 25 6 0 0.953788 7.318426 10.667675 26 6 0 0.291747 6.537785 11.624923 27 6 0 -0.057341 7.072001 12.854846 28 6 0 0.257858 8.405333 13.143957 29 6 0 0.922056 9.194946 12.199179 30 6 0 1.265484 8.649986 10.970994 31 6 0 -0.101662 8.964306 14.419098 32 1 0 4.184410 5.675252 0.397244 33 1 0 6.010513 8.819314 2.437000 34 1 0 0.834938 6.457429 4.724304 35 1 0 -0.487045 10.425624 4.554546 36 1 0 3.703387 8.371758 6.689403 37 1 0 0.448409 4.732504 9.349617 38 1 0 0.048597 5.501917 11.415325 39 1 0 -0.569219 6.464399 13.592411 40 1 0 1.163804 10.226399 12.429846 41 1 0 1.779335 9.252120 10.231349 42 1 0 5.326233 8.148710 4.819788 43 1 0 5.585197 6.391835 4.942430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139582 0.000000 3 F 5.943885 5.281735 0.000000 4 O 2.826219 4.925834 4.195812 0.000000 5 H 3.701015 5.050964 4.280423 0.977941 0.000000 6 N 7.613087 7.008314 3.892819 4.855452 4.168354 7 N 5.593301 5.933712 3.868470 2.772992 1.977341 8 N 5.646128 6.166186 2.860143 2.972138 2.558307 9 N 2.566987 5.626506 5.365700 4.194066 5.144341 10 N 9.353278 11.720275 12.329621 11.738895 12.701434 11 C 6.848784 6.460713 4.317024 4.052108 3.211244 12 C 6.916585 6.803553 2.896606 4.281351 3.817111 13 C 4.688075 6.136206 2.741034 2.421632 2.518791 14 C 3.348991 4.910647 2.960773 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480577 2.911768 16 C 3.538170 2.338472 3.597906 2.802700 3.115461 17 C 4.645081 1.341852 3.985899 4.126630 4.327051 18 C 5.577742 2.406809 3.566662 5.044738 5.286408 19 C 5.778350 3.573365 2.345554 4.841570 5.065266 20 C 5.096128 4.063997 1.349307 3.786240 4.021468 21 C 2.868049 4.865613 3.263615 2.399340 3.203572 22 C 1.743708 5.002671 4.685254 2.898315 3.849536 23 C 1.714024 5.962353 7.068382 4.493977 5.398822 24 C 2.543261 6.132237 6.679313 4.928552 5.885529 25 C 3.989094 7.154844 7.740755 6.384832 7.345176 26 C 4.700825 8.026349 9.074624 7.347284 8.293492 27 C 6.077146 9.111889 10.125509 8.682340 9.635457 28 C 6.764249 9.412955 10.019498 9.154309 10.116572 29 C 6.302511 8.693431 8.837999 8.413317 9.367001 30 C 4.986088 7.548636 7.618170 7.027712 7.980334 31 C 8.197794 10.674636 11.283783 10.585258 11.547746 32 H 7.361219 6.705654 5.273933 4.631859 3.698059 33 H 7.418532 7.315734 2.691173 4.967173 4.657722 34 H 2.937170 2.588783 4.475637 2.434939 2.754510 35 H 6.193821 2.679307 4.498694 6.012968 6.304579 36 H 3.745039 5.611558 3.075764 3.328960 4.064924 37 H 2.444075 6.549912 8.098746 5.260717 6.107858 38 H 4.422187 8.032153 9.402955 7.198752 8.112119 39 H 6.774795 9.871352 11.138645 9.475032 10.415199 40 H 7.130332 9.177225 8.989421 9.034949 9.971957 41 H 4.923528 7.136961 6.698018 6.582516 7.508552 42 H 5.270308 6.515807 2.260345 3.356432 3.554517 43 H 4.715029 6.956381 3.797842 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142412 0.000000 10 N 15.679417 14.228789 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411911 12 C 1.322275 2.198669 1.340933 7.190758 14.595179 13 C 3.609399 2.432195 1.454953 4.901668 12.349667 14 C 4.488270 2.864500 2.437875 3.775629 11.377366 15 C 4.915408 3.691516 3.263983 3.600060 10.978077 16 C 5.555298 4.180276 4.192455 4.007716 11.111562 17 C 6.122099 5.108224 5.111472 4.807791 11.350927 18 C 6.361703 5.763191 5.466678 5.079972 11.219879 19 C 5.576891 5.237812 4.670612 5.041919 11.449506 20 C 4.686532 4.161523 3.462297 4.531240 11.492479 21 C 5.775038 4.321939 3.753619 2.410102 9.955206 22 C 7.085036 5.388711 5.041790 1.300436 8.874857 23 C 9.194624 7.251437 7.177770 2.308172 7.766689 24 C 9.301471 7.561523 7.250262 1.377886 6.863525 25 C 10.628111 8.973855 8.577754 2.459862 5.388413 26 C 11.808451 10.036627 9.746799 3.743276 4.831439 27 C 13.042241 11.338138 10.981767 4.881282 3.509001 28 C 13.212298 11.681716 11.180700 5.072601 2.595985 29 C 12.179391 10.793781 10.188038 4.224937 3.509209 30 C 10.851712 9.419298 8.846516 2.838547 4.832665 31 C 14.573353 13.090208 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167348 33 H 2.153131 3.226282 2.128805 7.334078 14.511012 34 H 5.897571 4.200334 4.476094 4.094655 11.189403 35 H 7.399932 6.847006 6.547242 5.493371 10.938712 36 H 6.015437 4.867956 4.027128 2.570920 9.722681 37 H 10.054392 8.028682 8.069319 3.351734 7.732554 38 H 11.851660 9.951792 9.798108 4.099830 5.634580 39 H 13.955107 12.179490 11.888625 5.847271 3.488691 40 H 12.497595 11.269322 10.562859 4.858264 3.489141 41 H 10.071935 8.789781 8.115162 2.463275 5.650657 42 H 3.932037 3.305300 2.070214 4.945983 12.132890 43 H 4.146371 2.796716 2.086459 5.128198 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629361 4.123023 2.682800 1.561080 0.000000 16 C 5.025365 5.057733 3.890809 2.586368 1.481426 17 C 5.716847 5.738379 4.980424 3.819995 2.454095 18 C 6.261063 5.853374 5.294535 4.365568 2.817836 19 C 5.704943 4.907190 4.481130 3.867746 2.423448 20 C 4.782434 3.852317 3.153297 2.666037 1.471744 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881265 2.616003 2.671822 23 C 8.507117 8.406365 6.082139 4.783874 4.869880 24 C 8.797282 8.378396 6.037019 4.829447 4.722910 25 C 10.196238 9.648303 7.316588 6.184804 5.963662 26 C 11.282799 10.874420 8.502450 7.332024 7.178488 27 C 12.574578 12.065838 9.706708 8.583205 8.357175 28 C 12.881177 12.164768 9.877784 8.846276 8.505141 29 C 11.952389 11.092080 8.887295 7.932192 7.518690 30 C 10.587287 9.787421 7.557512 6.560818 6.186071 31 C 14.280099 13.503411 11.240098 10.244279 9.867137 32 H 1.080356 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872422 4.072029 4.445600 34 H 5.138625 5.500287 4.171085 2.766558 2.224155 35 H 7.323294 6.900827 6.326378 5.359048 3.800848 36 H 5.939384 4.879088 2.758615 2.181423 2.210490 37 H 9.279952 9.329142 7.023069 5.722472 5.843467 38 H 11.212697 10.992920 8.606578 7.387135 7.346677 39 H 13.428542 13.008424 10.625888 9.478752 9.294100 40 H 12.381015 11.369736 9.269450 8.414291 7.924117 41 H 9.909862 8.972028 6.838779 5.934329 5.485658 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735152 4.064128 3.638579 2.650385 22 C 3.088368 4.139081 4.661238 4.591740 3.875061 23 C 4.716074 5.576922 6.322553 6.625167 6.135165 24 C 4.820113 5.567359 6.005860 6.185847 5.769726 25 C 6.075336 6.647355 6.897885 7.102182 6.835436 26 C 7.137171 7.689872 8.054262 8.375396 8.134588 27 C 8.345694 8.795441 9.026546 9.347191 9.197938 28 C 8.632302 8.989442 8.994989 9.218582 9.148823 29 C 7.789023 8.126797 7.985729 8.088087 8.024980 30 C 6.479280 6.917503 6.872418 6.948613 6.786137 31 C 9.998281 10.283545 10.205761 10.433492 10.432272 32 H 5.543523 6.153897 6.823975 6.425042 5.615837 33 H 5.554499 6.156372 6.029308 4.912822 3.903059 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331259 36 H 3.477744 4.391170 4.382846 3.706783 2.727242 37 H 5.538702 6.343017 7.178192 7.586839 7.140626 38 H 7.180167 7.801674 8.349951 8.741177 8.442098 39 H 9.202500 9.649301 9.952476 10.335088 10.190231 40 H 8.292344 8.546692 8.225780 8.240612 8.248811 41 H 5.941977 6.362016 6.168038 6.101305 5.931877 42 H 4.316170 5.255656 5.274912 4.260175 2.958735 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101133 4.723532 3.020203 2.507348 1.401436 27 C 7.285838 5.975337 4.404332 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488082 5.517790 4.955999 3.765228 2.422362 30 C 5.126162 4.131386 3.775031 2.485998 1.400789 31 C 8.831462 7.726742 6.621629 5.705492 4.230374 32 H 6.296893 7.325056 9.051815 9.462793 10.891221 33 H 5.004971 6.456934 8.791571 8.601667 9.775845 34 H 2.958140 3.053650 4.256829 4.663256 6.006588 35 H 4.883026 5.287796 6.704063 6.300488 7.007213 36 H 1.085502 2.132785 4.487669 3.915025 4.949389 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298769 4.843960 2.718306 2.735406 2.162881 39 H 8.231343 6.870264 5.065257 4.654262 3.406316 40 H 6.949015 6.155084 5.899672 4.635165 3.406708 41 H 4.468478 3.732838 4.043497 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201942 7.348839 43 H 3.087868 4.117739 6.093369 6.142539 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914595 13.233866 13.614325 12.740364 11.365446 33 H 11.060180 12.182096 12.161552 11.015155 9.765911 34 H 6.922431 8.202412 8.661287 7.960863 6.634290 35 H 8.106296 8.962500 8.855192 7.870232 6.884406 36 H 6.273922 7.337924 7.316698 6.226642 4.934856 37 H 2.908711 4.244486 5.284221 5.315800 4.317770 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616902 9.731615 9.749157 8.657182 7.387712 43 H 8.526291 9.742032 9.984977 9.069880 7.752596 31 32 33 34 35 31 C 0.000000 32 H 15.026666 0.000000 33 H 13.451780 4.168978 0.000000 34 H 10.057369 5.527587 6.131626 0.000000 35 H 9.979647 7.853132 7.020149 4.186052 0.000000 36 H 8.635838 6.862492 4.858608 3.969164 5.131832 37 H 6.626489 9.746357 9.768485 4.951595 7.501960 38 H 4.586215 11.770009 11.276519 6.804491 8.461684 39 H 2.674239 14.047497 13.163650 8.978586 9.868184 40 H 2.674211 13.214406 11.194975 8.584210 8.048935 41 H 4.599808 10.737224 8.879305 6.247377 6.224121 42 H 11.057757 5.194290 2.568195 4.800133 6.248911 43 H 11.347476 4.809825 3.514360 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627806 2.240311 0.000000 39 H 8.339346 4.694286 2.459221 0.000000 40 H 6.545370 6.338966 4.959201 4.302043 0.000000 41 H 4.125820 4.793302 4.296658 4.958208 2.482235 42 H 2.485727 7.482178 8.852122 10.702905 8.919394 43 H 3.242410 6.968736 8.564127 10.616227 9.503368 41 42 43 41 H 0.000000 42 H 6.563763 0.000000 43 H 7.116072 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423382220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000030 0.000021 -0.000014 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2393 1981. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000000022 -0.000001074 2 9 0.000000211 0.000001402 -0.000000098 3 9 0.000000439 0.000001303 0.000000935 4 8 0.000000072 0.000000866 -0.000000603 5 1 0.000000182 0.000001232 -0.000000966 6 7 0.000000377 0.000002437 0.000000220 7 7 0.000000255 0.000001900 -0.000000440 8 7 0.000000286 0.000001542 0.000000016 9 7 0.000000036 -0.000000687 -0.000000208 10 7 -0.000000622 -0.000003645 0.000000542 11 6 0.000000537 0.000002506 -0.000000498 12 6 0.000000344 0.000002005 0.000000418 13 6 0.000000177 0.000000978 0.000000021 14 6 0.000000161 0.000000620 -0.000000182 15 6 0.000000084 0.000000887 0.000000280 16 6 0.000000154 0.000000990 -0.000000176 17 6 0.000000425 0.000001473 0.000000180 18 6 0.000000147 0.000001025 0.000000833 19 6 0.000000007 0.000001349 0.000001107 20 6 0.000000276 0.000000931 0.000000880 21 6 -0.000000065 0.000000207 0.000000088 22 6 -0.000000037 -0.000000204 -0.000000218 23 6 -0.000000216 -0.000000954 -0.000000957 24 6 -0.000000215 -0.000001011 -0.000000532 25 6 -0.000000308 -0.000001619 -0.000000180 26 6 -0.000000493 -0.000002028 -0.000000448 27 6 -0.000000424 -0.000002451 -0.000000429 28 6 -0.000000505 -0.000002556 0.000000288 29 6 -0.000000413 -0.000002385 0.000000710 30 6 -0.000000214 -0.000001561 0.000000440 31 6 -0.000000448 -0.000003284 0.000000299 32 1 0.000000431 0.000002767 -0.000000666 33 1 0.000000398 0.000001842 0.000000805 34 1 0.000000139 0.000001037 -0.000000588 35 1 0.000000333 0.000001051 0.000000983 36 1 0.000000007 0.000000056 0.000000437 37 1 -0.000000269 -0.000001025 -0.000001353 38 1 -0.000000432 -0.000001934 -0.000001109 39 1 -0.000000558 -0.000002825 -0.000000730 40 1 -0.000000334 -0.000002378 0.000001051 41 1 -0.000000206 -0.000001454 0.000000690 42 1 0.000000184 0.000000835 0.000000475 43 1 0.000000110 0.000000783 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000052 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 141 DE= 1.36D-12 DEPred=-7.28D-12 R=-1.87D-01 Trust test=-1.87D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 0 Eigenvalues --- 0.00030 0.00171 0.00216 0.00265 0.00568 Eigenvalues --- 0.00826 0.00977 0.01490 0.01553 0.01667 Eigenvalues --- 0.01739 0.01767 0.01847 0.01938 0.02003 Eigenvalues --- 0.02032 0.02077 0.02117 0.02145 0.02160 Eigenvalues --- 0.02177 0.02201 0.02209 0.02221 0.02271 Eigenvalues --- 0.02431 0.02520 0.02559 0.02670 0.03043 Eigenvalues --- 0.03147 0.03414 0.03932 0.04910 0.05078 Eigenvalues --- 0.05503 0.05588 0.06030 0.06356 0.06954 Eigenvalues --- 0.07334 0.07691 0.08903 0.10161 0.10478 Eigenvalues --- 0.11245 0.13036 0.13742 0.14210 0.15004 Eigenvalues --- 0.15201 0.15587 0.15930 0.15967 0.15987 Eigenvalues --- 0.16179 0.17026 0.17525 0.18699 0.20907 Eigenvalues --- 0.21123 0.21707 0.22295 0.22578 0.22868 Eigenvalues --- 0.23108 0.23779 0.24011 0.24442 0.24651 Eigenvalues --- 0.25199 0.25466 0.25704 0.27188 0.28093 Eigenvalues --- 0.29117 0.29762 0.30756 0.31291 0.32368 Eigenvalues --- 0.32535 0.32858 0.33947 0.34260 0.34784 Eigenvalues --- 0.34878 0.34988 0.35280 0.35335 0.35420 Eigenvalues --- 0.35476 0.35555 0.35611 0.35862 0.35959 Eigenvalues --- 0.36060 0.36699 0.37266 0.39529 0.42028 Eigenvalues --- 0.42654 0.42785 0.45131 0.45822 0.46226 Eigenvalues --- 0.46691 0.47589 0.48981 0.49151 0.49654 Eigenvalues --- 0.50082 0.51676 0.52162 0.52773 0.53757 Eigenvalues --- 0.55002 0.55071 0.56935 0.59549 0.59915 Eigenvalues --- 0.63514 0.67822 1.29234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.73972112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30139 0.69861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 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1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 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-0.00000 0.00000 -0.00000 0.01118 D91 0.00456 0.00000 -0.00000 0.00000 -0.00000 0.00456 D92 -3.13173 -0.00000 -0.00000 0.00000 -0.00000 -3.13174 D93 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D94 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D95 -0.00354 0.00000 0.00000 -0.00000 0.00000 -0.00354 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D100 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D101 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D104 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.392247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649397 5.299945 7.297997 2 9 0 -1.111988 7.918993 3.843921 3 9 0 3.888009 9.620488 3.884597 4 8 0 3.115852 5.624278 4.903873 5 1 0 3.257153 5.387583 3.965589 6 7 0 5.254062 7.458862 0.949409 7 7 0 4.347824 6.054547 2.457121 8 7 0 4.950355 7.089366 3.081315 9 7 0 2.054750 7.542578 8.479397 10 7 0 -0.391120 9.414557 15.446007 11 6 0 4.553211 6.322044 1.180070 12 6 0 5.482191 7.915830 2.169060 13 6 0 4.939615 7.173865 4.533772 14 6 0 3.540228 6.926822 5.063322 15 6 0 2.419415 8.004964 4.927828 16 6 0 1.063703 7.508214 4.596301 17 6 0 0.116915 8.358461 4.155743 18 6 0 0.344844 9.789842 4.256586 19 6 0 1.632315 10.179306 4.202699 20 6 0 2.658055 9.344002 4.365637 21 6 0 3.076234 7.577519 6.296751 22 6 0 2.297397 6.917378 7.365224 23 6 0 1.011310 5.521750 8.873282 24 6 0 1.324777 6.764744 9.351570 25 6 0 0.953790 7.318426 10.667676 26 6 0 0.291724 6.537794 11.624913 27 6 0 -0.057365 7.072010 12.854835 28 6 0 0.257857 8.405334 13.143956 29 6 0 0.922080 9.194939 12.199189 30 6 0 1.265509 8.649979 10.971004 31 6 0 -0.101664 8.964308 14.419097 32 1 0 4.184411 5.675252 0.397244 33 1 0 6.010512 8.819318 2.436996 34 1 0 0.834941 6.457423 4.724307 35 1 0 -0.487055 10.425614 4.554546 36 1 0 3.703386 8.371762 6.689401 37 1 0 0.448423 4.732499 9.349621 38 1 0 0.048553 5.501933 11.415307 39 1 0 -0.569263 6.464415 13.592392 40 1 0 1.163846 10.226387 12.429863 41 1 0 1.779379 9.252106 10.231367 42 1 0 5.326229 8.148719 4.819784 43 1 0 5.585201 6.391845 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139582 0.000000 3 F 5.943885 5.281734 0.000000 4 O 2.826218 4.925835 4.195812 0.000000 5 H 3.701013 5.050964 4.280423 0.977941 0.000000 6 N 7.613088 7.008317 3.892821 4.855454 4.168356 7 N 5.593301 5.933711 3.868469 2.772992 1.977342 8 N 5.646128 6.166187 2.860143 2.972138 2.558308 9 N 2.566987 5.626505 5.365700 4.194065 5.144340 10 N 9.353278 11.720271 12.329620 11.738895 12.701433 11 C 6.848784 6.460714 4.317024 4.052109 3.211246 12 C 6.916585 6.803556 2.896609 4.281352 3.817112 13 C 4.688075 6.136205 2.741034 2.421633 2.518792 14 C 3.348991 4.910648 2.960774 1.379180 1.911650 15 C 3.678010 3.695004 2.419714 2.480578 2.911768 16 C 3.538170 2.338471 3.597905 2.802701 3.115461 17 C 4.645081 1.341853 3.985898 4.126631 4.327051 18 C 5.577743 2.406809 3.566662 5.044739 5.286408 19 C 5.778350 3.573365 2.345554 4.841571 5.065267 20 C 5.096128 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865613 3.263615 2.399339 3.203571 22 C 1.743708 5.002671 4.685254 2.898314 3.849535 23 C 1.714024 5.962352 7.068382 4.493975 5.398820 24 C 2.543261 6.132235 6.679313 4.928551 5.885528 25 C 3.989094 7.154841 7.740754 6.384831 7.345175 26 C 4.700825 8.026329 9.074621 7.347284 8.293491 27 C 6.077147 9.111871 10.125507 8.682340 9.635457 28 C 6.764249 9.412952 10.019497 9.154309 10.116571 29 C 6.302512 8.693444 8.838001 8.413316 9.367000 30 C 4.986089 7.548652 7.618172 7.027710 7.980332 31 C 8.197795 10.674632 11.283782 10.585258 11.547746 32 H 7.361218 6.705654 5.273933 4.631860 3.698060 33 H 7.418533 7.315738 2.691178 4.967174 4.657723 34 H 2.937171 2.588783 4.475636 2.434940 2.754510 35 H 6.193822 2.679306 4.498694 6.012969 6.304579 36 H 3.745039 5.611558 3.075765 3.328960 4.064923 37 H 2.444074 6.549913 8.098745 5.260715 6.107856 38 H 4.422188 8.032118 9.402952 7.198754 8.112120 39 H 6.774795 9.871324 11.138642 9.475033 10.415198 40 H 7.130333 9.177249 8.989424 9.034946 9.971955 41 H 4.923529 7.136993 6.698023 6.582514 7.508550 42 H 5.270308 6.515806 2.260344 3.356432 3.554518 43 H 4.715029 6.956382 3.797842 2.586181 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613640 6.142412 0.000000 10 N 15.679419 14.228789 13.668339 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411911 12 C 1.322275 2.198668 1.340933 7.190760 14.595180 13 C 3.609400 2.432195 1.454953 4.901668 12.349668 14 C 4.488271 2.864500 2.437875 3.775628 11.377366 15 C 4.915411 3.691515 3.263984 3.600060 10.978076 16 C 5.555301 4.180274 4.192455 4.007716 11.111560 17 C 6.122103 5.108223 5.111472 4.807791 11.350924 18 C 6.361707 5.763190 5.466679 5.079971 11.219875 19 C 5.576896 5.237812 4.670613 5.041918 11.449502 20 C 4.686536 4.161522 3.462298 4.531239 11.492478 21 C 5.775040 4.321938 3.753619 2.410102 9.955206 22 C 7.085037 5.388711 5.041790 1.300436 8.874857 23 C 9.194624 7.251436 7.177770 2.308172 7.766690 24 C 9.301473 7.561522 7.250262 1.377886 6.863525 25 C 10.628113 8.973855 8.577755 2.459862 5.388413 26 C 11.808453 10.036628 9.746802 3.743277 4.831439 27 C 13.042243 11.338139 10.981770 4.881283 3.509001 28 C 13.212299 11.681716 11.180701 5.072601 2.595985 29 C 12.179392 10.793780 10.188036 4.224937 3.509210 30 C 10.851713 9.419296 8.846513 2.838546 4.832665 31 C 14.573354 13.090207 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167348 33 H 2.153131 3.226282 2.128805 7.334080 14.511015 34 H 5.897573 4.200333 4.476094 4.094655 11.189402 35 H 7.399936 6.847005 6.547243 5.493371 10.938709 36 H 6.015438 4.867955 4.027128 2.570920 9.722682 37 H 10.054392 8.028680 8.069318 3.351734 7.732556 38 H 11.851664 9.951795 9.798114 4.099833 5.634579 39 H 13.955109 12.179491 11.888629 5.847272 3.488691 40 H 12.497595 11.269319 10.562855 4.858263 3.489142 41 H 10.071936 8.789778 8.115158 2.463273 5.650657 42 H 3.932037 3.305300 2.070214 4.945983 12.132891 43 H 4.146371 2.796717 2.086459 5.128198 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622998 1.516489 0.000000 15 C 4.629362 4.123026 2.682800 1.561081 0.000000 16 C 5.025366 5.057735 3.890809 2.586368 1.481426 17 C 5.716848 5.738382 4.980423 3.819996 2.454095 18 C 6.261065 5.853377 5.294534 4.365569 2.817836 19 C 5.704945 4.907195 4.481130 3.867746 2.423448 20 C 4.782435 3.852320 3.153297 2.666037 1.471743 21 C 5.471573 4.789668 2.596771 1.469709 1.577363 22 C 6.610541 6.175754 3.881265 2.616002 2.671822 23 C 8.507117 8.406366 6.082139 4.783874 4.869879 24 C 8.797282 8.378397 6.037020 4.829447 4.722909 25 C 10.196238 9.648304 7.316589 6.184804 5.963661 26 C 11.282800 10.874424 8.502456 7.332026 7.178483 27 C 12.574578 12.065841 9.706713 8.583207 8.357170 28 C 12.881177 12.164770 9.877785 8.846276 8.505139 29 C 11.952390 11.092079 8.887291 7.932191 7.518693 30 C 10.587287 9.787420 7.557507 6.560817 6.186075 31 C 14.280100 13.503412 11.240099 10.244278 9.867136 32 H 1.080355 3.137475 4.463971 4.873775 5.391564 33 H 3.152772 1.080372 2.872422 4.072030 4.445603 34 H 5.138626 5.500289 4.171085 2.766559 2.224155 35 H 7.323296 6.900830 6.326378 5.359049 3.800849 36 H 5.939384 4.879089 2.758615 2.181423 2.210489 37 H 9.279952 9.329141 7.023068 5.722471 5.843466 38 H 11.212698 10.992926 8.606589 7.387139 7.346669 39 H 13.428542 13.008429 10.625895 9.478753 9.294093 40 H 12.381015 11.369734 9.269443 8.414288 7.924122 41 H 9.909863 8.972026 6.838769 5.934326 5.485667 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901951 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733631 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650384 22 C 3.088368 4.139081 4.661238 4.591739 3.875061 23 C 4.716074 5.576921 6.322552 6.625166 6.135165 24 C 4.820112 5.567358 6.005859 6.185845 5.769725 25 C 6.075334 6.647353 6.897882 7.102179 6.835435 26 C 7.137160 7.689856 8.054246 8.375384 8.134581 27 C 8.345685 8.795427 9.026531 9.347180 9.197931 28 C 8.632301 8.989440 8.994986 9.218578 9.148821 29 C 7.789031 8.126807 7.985740 8.088094 8.024984 30 C 6.479289 6.917516 6.872431 6.948621 6.786142 31 C 9.998280 10.283542 10.205757 10.433488 10.432270 32 H 5.543523 6.153898 6.823976 6.425044 5.615837 33 H 5.554503 6.156376 6.029313 4.912828 3.903065 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706783 2.727241 37 H 5.538702 6.343017 7.178193 7.586838 7.140626 38 H 7.180149 7.801647 8.349924 8.741158 8.442088 39 H 9.202486 9.649279 9.952453 10.335071 10.190221 40 H 8.292357 8.546711 8.225800 8.240625 8.248818 41 H 5.941996 6.362043 6.168067 6.101325 5.931889 42 H 4.316169 5.255654 5.274910 4.260174 2.958733 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422153 28 C 7.450687 6.306146 5.207822 4.267558 2.792428 29 C 6.488081 5.517789 4.956000 3.765229 2.422362 30 C 5.126161 4.131386 3.775032 2.485999 1.400789 31 C 8.831461 7.726742 6.621629 5.705492 4.230374 32 H 6.296893 7.325056 9.051815 9.462793 10.891221 33 H 5.004974 6.456936 8.791573 8.601669 9.775848 34 H 2.958141 3.053650 4.256828 4.663255 6.006587 35 H 4.883027 5.287797 6.704063 6.300487 7.007211 36 H 1.085502 2.132785 4.487669 3.915026 4.949390 37 H 4.931486 3.482849 1.080120 2.213147 2.946131 38 H 6.298772 4.843962 2.718306 2.735407 2.162882 39 H 8.231344 6.870265 5.065257 4.654262 3.406316 40 H 6.949013 6.155083 5.899673 4.635165 3.406708 41 H 4.468476 3.732837 4.043499 2.677252 2.147343 42 H 2.751396 4.143584 6.476908 6.201942 7.348840 43 H 3.087868 4.117739 6.093370 6.142540 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914594 13.233865 13.614325 12.740365 11.365447 33 H 11.060186 12.182101 12.161555 11.015155 9.765911 34 H 6.922420 8.202403 8.661286 7.960870 6.634298 35 H 8.106277 8.962482 8.855190 7.870247 6.884424 36 H 6.273926 7.337927 7.316698 6.226640 4.934852 37 H 2.908711 4.244486 5.284223 5.315803 4.317773 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616908 9.731621 9.749158 8.657178 7.387707 43 H 8.526301 9.742041 9.984978 9.069873 7.752588 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451782 4.168978 0.000000 34 H 10.057368 5.527587 6.131629 0.000000 35 H 9.979644 7.853133 7.020155 4.186052 0.000000 36 H 8.635838 6.862492 4.858610 3.969165 5.131833 37 H 6.626491 9.746356 9.768486 4.951595 7.501961 38 H 4.586214 11.770008 11.276528 6.804473 8.461652 39 H 2.674239 14.047495 13.163657 8.978572 9.868157 40 H 2.674212 13.214407 11.194972 8.584222 8.048962 41 H 4.599807 10.737227 8.879302 6.247394 6.224158 42 H 11.057758 5.194290 2.568195 4.800133 6.248910 43 H 11.347477 4.809826 3.514357 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627813 2.240309 0.000000 39 H 8.339351 4.694286 2.459221 0.000000 40 H 6.545364 6.338969 4.959201 4.302043 0.000000 41 H 4.125812 4.793305 4.296659 4.958208 2.482235 42 H 2.485727 7.482178 8.852134 10.702914 8.919386 43 H 3.242409 6.968735 8.564145 10.616240 9.503355 41 42 43 41 H 0.000000 42 H 6.563752 0.000000 43 H 7.116055 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422973728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000020 -0.000015 0.000010 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2258 208. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000114 -0.000001107 2 9 0.000000335 0.000001463 -0.000000103 3 9 0.000000246 0.000001260 0.000001013 4 8 0.000000122 0.000000833 -0.000000786 5 1 0.000000170 0.000001220 -0.000000926 6 7 0.000000428 0.000002488 0.000000402 7 7 0.000000279 0.000001798 -0.000000580 8 7 0.000000262 0.000001642 0.000000151 9 7 -0.000000171 -0.000000660 0.000000003 10 7 -0.000000582 -0.000003620 0.000000585 11 6 0.000000359 0.000002385 -0.000000396 12 6 0.000000441 0.000002096 0.000000246 13 6 0.000000221 0.000000945 0.000000010 14 6 -0.000000034 0.000000839 -0.000000182 15 6 0.000000257 0.000000878 0.000000145 16 6 0.000000231 0.000001022 -0.000000069 17 6 -0.000000002 0.000001073 0.000000145 18 6 0.000000363 0.000001316 0.000000784 19 6 0.000000391 0.000001045 0.000001098 20 6 0.000000189 0.000001187 0.000000770 21 6 0.000000112 0.000000296 0.000000024 22 6 0.000000016 -0.000000285 -0.000000298 23 6 -0.000000189 -0.000000798 -0.000000915 24 6 -0.000000218 -0.000001079 -0.000000412 25 6 -0.000000302 -0.000001625 -0.000000183 26 6 -0.000000376 -0.000001976 -0.000000589 27 6 -0.000000424 -0.000002494 -0.000000386 28 6 -0.000000465 -0.000002625 0.000000248 29 6 -0.000000359 -0.000002324 0.000000542 30 6 -0.000000310 -0.000001711 0.000000403 31 6 -0.000000574 -0.000003263 0.000000404 32 1 0.000000441 0.000002759 -0.000000684 33 1 0.000000377 0.000001852 0.000000834 34 1 0.000000125 0.000000965 -0.000000589 35 1 0.000000190 0.000001103 0.000001056 36 1 0.000000005 0.000000076 0.000000497 37 1 -0.000000289 -0.000000982 -0.000001341 38 1 -0.000000378 -0.000001925 -0.000001118 39 1 -0.000000537 -0.000002820 -0.000000678 40 1 -0.000000370 -0.000002361 0.000001080 41 1 -0.000000224 -0.000001437 0.000000674 42 1 0.000000175 0.000000817 0.000000481 43 1 0.000000117 0.000000739 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000038 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 142 DE= -4.41D-11 DEPred=-1.39D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 -1 Eigenvalues --- 0.00001 0.00184 0.00227 0.00253 0.00694 Eigenvalues --- 0.00863 0.01177 0.01483 0.01634 0.01692 Eigenvalues --- 0.01752 0.01810 0.01867 0.01958 0.02005 Eigenvalues --- 0.02069 0.02083 0.02135 0.02143 0.02157 Eigenvalues --- 0.02175 0.02204 0.02206 0.02220 0.02281 Eigenvalues --- 0.02493 0.02526 0.02555 0.02733 0.03095 Eigenvalues --- 0.03353 0.03542 0.03933 0.04831 0.05126 Eigenvalues --- 0.05602 0.05711 0.06010 0.06510 0.07070 Eigenvalues --- 0.07229 0.07748 0.09028 0.10415 0.11179 Eigenvalues --- 0.11520 0.12707 0.13687 0.14643 0.14893 Eigenvalues --- 0.15567 0.15612 0.15918 0.15974 0.16005 Eigenvalues --- 0.16184 0.17113 0.17475 0.18687 0.20632 Eigenvalues --- 0.20959 0.21849 0.22479 0.22857 0.23054 Eigenvalues --- 0.23315 0.23856 0.24024 0.24454 0.24731 Eigenvalues --- 0.25136 0.25558 0.26452 0.27869 0.28223 Eigenvalues --- 0.29428 0.29927 0.30835 0.31560 0.32167 Eigenvalues --- 0.33017 0.33320 0.34254 0.34522 0.34785 Eigenvalues --- 0.34938 0.35062 0.35304 0.35419 0.35434 Eigenvalues --- 0.35499 0.35545 0.35684 0.35861 0.35989 Eigenvalues --- 0.36321 0.36831 0.38168 0.38687 0.42277 Eigenvalues --- 0.42912 0.43110 0.45131 0.45874 0.46177 Eigenvalues --- 0.46696 0.47448 0.48397 0.49191 0.50000 Eigenvalues --- 0.50586 0.51270 0.52158 0.52514 0.53883 Eigenvalues --- 0.54701 0.56130 0.57493 0.58950 0.61292 Eigenvalues --- 0.63569 0.66151 1.29216 Eigenvalue 1 is 1.11D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50504 0.50502 0.47881 0.47879 0.06157 D92 D90 D4 D99 D84 1 0.06075 0.06073 -0.05127 -0.04521 0.03640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.90507186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66671 0.33329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 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2.00568 0.00000 -0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 -0.00000 0.00000 0.00000 0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 -0.00000 -0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A31 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08541 0.00000 -0.00000 0.00000 -0.00000 2.08541 A33 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 0.00000 0.00000 -0.00000 0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 0.00000 0.00000 0.00000 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2.08747 0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A77 3.14164 0.00000 0.00000 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-0.00000 -0.00000 -2.48519 D56 0.51966 0.00000 -0.00000 -0.00000 -0.00000 0.51966 D57 1.22831 0.00000 -0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 0.00000 -0.00000 -0.00000 -0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 0.00000 0.00000 -0.20680 D60 -2.55868 0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 0.00000 -0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 0.00000 -0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 0.00000 0.00000 0.00000 0.00000 -2.83403 D68 0.50738 0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 -0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 -0.00000 0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 D73 2.74735 -0.00000 0.00000 -0.00000 0.00000 2.74735 D74 -0.25196 -0.00000 0.00000 -0.00000 0.00000 -0.25196 D75 -0.11178 0.00000 0.00000 0.00000 0.00000 -0.11178 D76 3.01655 0.00000 0.00000 0.00000 0.00000 3.01655 D77 1.20785 0.00000 -0.00000 0.00000 0.00000 1.20785 D78 -1.94700 -0.00000 -0.00000 0.00000 0.00000 -1.94700 D79 -2.72920 0.00000 -0.00000 0.00000 0.00000 -2.72920 D80 0.39913 0.00000 -0.00000 0.00000 0.00000 0.39913 D81 0.00798 -0.00000 0.00000 -0.00000 0.00000 0.00798 D82 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13310 D84 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D85 -3.06491 0.00000 0.00001 -0.00000 0.00001 -3.06490 D86 0.07802 0.00000 0.00001 0.00000 0.00001 0.07803 D87 0.08264 0.00000 0.00001 0.00000 0.00001 0.08264 D88 -3.05762 0.00000 0.00001 0.00000 0.00001 -3.05761 D89 -3.13570 -0.00000 0.00000 -0.00000 0.00000 -3.13570 D90 0.01118 -0.00000 0.00000 -0.00000 0.00000 0.01118 D91 0.00456 -0.00000 0.00000 -0.00000 0.00000 0.00456 D92 -3.13174 0.00000 0.00000 -0.00000 0.00000 -3.13174 D93 3.13675 0.00000 -0.00000 0.00000 0.00000 3.13675 D94 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D95 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D96 3.13912 0.00000 -0.00000 0.00000 -0.00000 3.13912 D97 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 0.00000 -0.00000 0.00000 -0.00000 3.13405 D100 -0.00501 -0.00000 -0.00000 0.00000 -0.00000 -0.00501 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D104 -0.00201 0.00000 -0.00000 0.00000 0.00000 -0.00201 D105 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.644518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649399 5.299944 7.297997 2 9 0 -1.111986 7.918997 3.843922 3 9 0 3.888014 9.620486 3.884598 4 8 0 3.115851 5.624277 4.903873 5 1 0 3.257150 5.387583 3.965588 6 7 0 5.254057 7.458864 0.949409 7 7 0 4.347820 6.054547 2.457120 8 7 0 4.950355 7.089364 3.081315 9 7 0 2.054752 7.542577 8.479398 10 7 0 -0.391124 9.414559 15.446004 11 6 0 4.553204 6.322046 1.180069 12 6 0 5.482190 7.915829 2.169060 13 6 0 4.939616 7.173861 4.533772 14 6 0 3.540229 6.926820 5.063322 15 6 0 2.419417 8.004964 4.927828 16 6 0 1.063705 7.508216 4.596303 17 6 0 0.116917 8.358464 4.155744 18 6 0 0.344848 9.789845 4.256587 19 6 0 1.632320 10.179307 4.202700 20 6 0 2.658060 9.344002 4.365638 21 6 0 3.076237 7.577518 6.296752 22 6 0 2.297400 6.917378 7.365224 23 6 0 1.011311 5.521750 8.873283 24 6 0 1.324778 6.764744 9.351570 25 6 0 0.953790 7.318426 10.667676 26 6 0 0.291732 6.537791 11.624916 27 6 0 -0.057358 7.072007 12.854838 28 6 0 0.257855 8.405334 13.143955 29 6 0 0.922069 9.194942 12.199185 30 6 0 1.265499 8.649982 10.971000 31 6 0 -0.101668 8.964308 14.419095 32 1 0 4.184402 5.675257 0.397243 33 1 0 6.010514 8.819315 2.436997 34 1 0 0.834941 6.457425 4.724309 35 1 0 -0.487049 10.425618 4.554547 36 1 0 3.703388 8.371760 6.689402 37 1 0 0.448421 4.732500 9.349621 38 1 0 0.048569 5.501927 11.415313 39 1 0 -0.569249 6.464409 13.592397 40 1 0 1.163828 10.226392 12.429856 41 1 0 1.779363 9.252111 10.231360 42 1 0 5.326233 8.148713 4.819785 43 1 0 5.585200 6.391839 4.942427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139584 0.000000 3 F 5.943885 5.281734 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701012 5.050962 4.280423 0.977941 0.000000 6 N 7.613085 7.008312 3.892817 4.855453 4.168355 7 N 5.593299 5.933706 3.868467 2.772991 1.977341 8 N 5.646126 6.166185 2.860141 2.972138 2.558308 9 N 2.566987 5.626505 5.365700 4.194065 5.144340 10 N 9.353278 11.720268 12.329621 11.738894 12.701433 11 C 6.848782 6.460707 4.317020 4.052108 3.211245 12 C 6.916584 6.803553 2.896606 4.281352 3.817112 13 C 4.688073 6.136205 2.741034 2.421632 2.518792 14 C 3.348990 4.910647 2.960774 1.379180 1.911650 15 C 3.678011 3.695004 2.419714 2.480577 2.911767 16 C 3.538171 2.338472 3.597906 2.802700 3.115460 17 C 4.645083 1.341852 3.985899 4.126630 4.327050 18 C 5.577744 2.406809 3.566662 5.044738 5.286406 19 C 5.778351 3.573365 2.345554 4.841570 5.065266 20 C 5.096129 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743707 5.002672 4.685254 2.898314 3.849535 23 C 1.714024 5.962354 7.068382 4.493975 5.398820 24 C 2.543261 6.132235 6.679313 4.928551 5.885527 25 C 3.989094 7.154840 7.740755 6.384831 7.345175 26 C 4.700825 8.026334 9.074623 7.347283 8.293490 27 C 6.077146 9.111874 10.125508 8.682340 9.635456 28 C 6.764249 9.412949 10.019498 9.154309 10.116571 29 C 6.302512 8.693436 8.838001 8.413316 9.367000 30 C 4.986089 7.548643 7.618172 7.027710 7.980333 31 C 8.197794 10.674629 11.283783 10.585257 11.547745 32 H 7.361216 6.705646 5.273929 4.631859 3.698059 33 H 7.418532 7.315737 2.691176 4.967174 4.657723 34 H 2.937171 2.588783 4.475637 2.434939 2.754509 35 H 6.193824 2.679306 4.498694 6.012968 6.304578 36 H 3.745039 5.611558 3.075765 3.328961 4.064924 37 H 2.444075 6.549913 8.098746 5.260715 6.107856 38 H 4.422187 8.032128 9.402953 7.198752 8.112118 39 H 6.774795 9.871331 11.138643 9.475032 10.415197 40 H 7.130333 9.177237 8.989424 9.034947 9.971956 41 H 4.923529 7.136978 6.698022 6.582515 7.508551 42 H 5.270306 6.515807 2.260346 3.356432 3.554518 43 H 4.715026 6.956381 3.797843 2.586179 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613639 6.142411 0.000000 10 N 15.679416 14.228787 13.668338 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411908 12 C 1.322275 2.198669 1.340933 7.190759 14.595179 13 C 3.609399 2.432195 1.454953 4.901669 12.349669 14 C 4.488270 2.864499 2.437874 3.775628 11.377366 15 C 4.915407 3.691512 3.263982 3.600059 10.978075 16 C 5.555297 4.180271 4.192454 4.007715 11.111557 17 C 6.122097 5.108218 5.111470 4.807791 11.350921 18 C 6.361700 5.763185 5.466676 5.079971 11.219873 19 C 5.576889 5.237808 4.670610 5.041918 11.449501 20 C 4.686530 4.161519 3.462296 4.531239 11.492477 21 C 5.775038 4.321937 3.753618 2.410102 9.955206 22 C 7.085035 5.388709 5.041789 1.300436 8.874856 23 C 9.194622 7.251435 7.177769 2.308172 7.766689 24 C 9.301470 7.561521 7.250261 1.377886 6.863525 25 C 10.628110 8.973854 8.577754 2.459862 5.388413 26 C 11.808450 10.036626 9.746801 3.743277 4.831439 27 C 13.042240 11.338137 10.981769 4.881283 3.509001 28 C 13.212297 11.681714 11.180700 5.072601 2.595985 29 C 12.179390 10.793779 10.188037 4.224937 3.509209 30 C 10.851711 9.419295 8.846514 2.838546 4.832665 31 C 14.573352 13.090206 12.553231 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167345 33 H 2.153131 3.226282 2.128805 7.334079 14.511015 34 H 5.897571 4.200330 4.476093 4.094653 11.189398 35 H 7.399929 6.847001 6.547241 5.493371 10.938706 36 H 6.015437 4.867955 4.027128 2.570920 9.722682 37 H 10.054390 8.028679 8.069317 3.351734 7.732554 38 H 11.851660 9.951792 9.798111 4.099832 5.634580 39 H 13.955106 12.179489 11.888627 5.847272 3.488691 40 H 12.497594 11.269319 10.562857 4.858264 3.489140 41 H 10.071934 8.789778 8.115160 2.463274 5.650656 42 H 3.932037 3.305300 2.070214 4.945984 12.132892 43 H 4.146371 2.796717 2.086459 5.128199 12.457063 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622997 1.516489 0.000000 15 C 4.629358 4.123024 2.682800 1.561080 0.000000 16 C 5.025361 5.057733 3.890809 2.586368 1.481426 17 C 5.716842 5.738379 4.980423 3.819995 2.454095 18 C 6.261058 5.853374 5.294534 4.365568 2.817836 19 C 5.704938 4.907191 4.481130 3.867746 2.423448 20 C 4.782430 3.852317 3.153297 2.666037 1.471743 21 C 5.471571 4.789667 2.596771 1.469709 1.577363 22 C 6.610538 6.175752 3.881264 2.616002 2.671822 23 C 8.507115 8.406365 6.082138 4.783873 4.869880 24 C 8.797280 8.378396 6.037020 4.829447 4.722909 25 C 10.196236 9.648303 7.316589 6.184803 5.963660 26 C 11.282797 10.874422 8.502454 7.332025 7.178484 27 C 12.574576 12.065839 9.706712 8.583206 8.357171 28 C 12.881175 12.164769 9.877786 8.846276 8.505139 29 C 11.952388 11.092079 8.887294 7.932192 7.518691 30 C 10.587285 9.787420 7.557510 6.560818 6.186073 31 C 14.280097 13.503412 11.240100 10.244279 9.867135 32 H 1.080356 3.137476 4.463971 4.873773 5.391559 33 H 3.152772 1.080372 2.872422 4.072030 4.445602 34 H 5.138623 5.500288 4.171085 2.766558 2.224155 35 H 7.323288 6.900827 6.326378 5.359049 3.800849 36 H 5.939383 4.879088 2.758616 2.181424 2.210489 37 H 9.279950 9.329141 7.023067 5.722471 5.843467 38 H 11.212695 10.992922 8.606585 7.387136 7.346671 39 H 13.428540 13.008427 10.625893 9.478753 9.294095 40 H 12.381013 11.369736 9.269448 8.414290 7.924119 41 H 9.909861 8.972027 6.838774 5.934327 5.485663 42 H 4.145096 2.665502 1.087020 2.177647 2.912373 43 H 3.901952 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650385 22 C 3.088369 4.139082 4.661239 4.591740 3.875061 23 C 4.716074 5.576922 6.322554 6.625167 6.135165 24 C 4.820112 5.567358 6.005859 6.185846 5.769725 25 C 6.075333 6.647352 6.897882 7.102180 6.835435 26 C 7.137162 7.689860 8.054250 8.375388 8.134583 27 C 8.345686 8.795429 9.026535 9.347183 9.197933 28 C 8.632299 8.989438 8.994984 9.218578 9.148821 29 C 7.789025 8.126801 7.985734 8.088090 8.024982 30 C 6.479283 6.917509 6.872425 6.948617 6.786140 31 C 9.998277 10.283540 10.205756 10.433488 10.432270 32 H 5.543518 6.153890 6.823968 6.425036 5.615831 33 H 5.554502 6.156375 6.029311 4.912826 3.903063 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706783 2.727242 37 H 5.538701 6.343017 7.178193 7.586839 7.140626 38 H 7.180153 7.801654 8.349932 8.741164 8.442091 39 H 9.202488 9.649284 9.952459 10.335076 10.190224 40 H 8.292350 8.546701 8.225790 8.240619 8.248816 41 H 5.941987 6.362031 6.168055 6.101316 5.931884 42 H 4.316170 5.255656 5.274912 4.260176 2.958735 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404332 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488082 5.517790 4.955999 3.765228 2.422362 30 C 5.126162 4.131386 3.775032 2.485999 1.400789 31 C 8.831462 7.726742 6.621629 5.705492 4.230374 32 H 6.296891 7.325053 9.051813 9.462790 10.891219 33 H 5.004973 6.456935 8.791572 8.601668 9.775847 34 H 2.958140 3.053650 4.256827 4.663253 6.006584 35 H 4.883027 5.287798 6.704065 6.300487 7.007210 36 H 1.085502 2.132784 4.487669 3.915026 4.949390 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298771 4.843960 2.718305 2.735407 2.162881 39 H 8.231344 6.870265 5.065257 4.654262 3.406316 40 H 6.949015 6.155084 5.899673 4.635165 3.406708 41 H 4.468477 3.732838 4.043498 2.677251 2.147342 42 H 2.751396 4.143583 6.476907 6.201942 7.348841 43 H 3.087868 4.117739 6.093368 6.142540 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722540 32 H 11.914591 13.233862 13.614322 12.740362 11.365444 33 H 11.060184 12.182100 12.161555 11.015156 9.765912 34 H 6.922421 8.202403 8.661283 7.960864 6.634292 35 H 8.106283 8.962487 8.855188 7.870239 6.884415 36 H 6.273925 7.337927 7.316699 6.226642 4.934854 37 H 2.908710 4.244485 5.284221 5.315801 4.317771 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616907 9.731620 9.749160 8.657181 7.387711 43 H 8.526299 9.742040 9.984980 9.069879 7.752594 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451783 4.168978 0.000000 34 H 10.057364 5.527583 6.131629 0.000000 35 H 9.979642 7.853124 7.020153 4.186052 0.000000 36 H 8.635839 6.862490 4.858609 3.969164 5.131833 37 H 6.626489 9.746354 9.768485 4.951594 7.501962 38 H 4.586214 11.770005 11.276524 6.804476 8.461662 39 H 2.674239 14.047493 13.163655 8.978574 9.868164 40 H 2.674211 13.214404 11.194975 8.584214 8.048949 41 H 4.599807 10.737223 8.879305 6.247385 6.224142 42 H 11.057760 5.194290 2.568195 4.800133 6.248912 43 H 11.347480 4.809826 3.514358 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627811 2.240308 0.000000 39 H 8.339350 4.694285 2.459221 0.000000 40 H 6.545367 6.338967 4.959201 4.302043 0.000000 41 H 4.125816 4.793303 4.296658 4.958208 2.482235 42 H 2.485728 7.482177 8.852129 10.702912 8.919392 43 H 3.242411 6.968735 8.564139 10.616238 9.503364 41 42 43 41 H 0.000000 42 H 6.563758 0.000000 43 H 7.116064 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425682724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2097 1817. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 -0.000000229 -0.000001014 2 9 0.000000183 0.000001392 -0.000000114 3 9 0.000000063 0.000001201 0.000001109 4 8 0.000000116 0.000000884 -0.000000745 5 1 0.000000177 0.000001264 -0.000000857 6 7 0.000000476 0.000002504 0.000000077 7 7 0.000000305 0.000001904 -0.000000497 8 7 0.000000274 0.000001500 -0.000000039 9 7 -0.000000152 -0.000000654 0.000000170 10 7 -0.000000629 -0.000003650 0.000000690 11 6 0.000000479 0.000002453 -0.000000294 12 6 0.000000322 0.000001964 0.000000368 13 6 0.000000086 0.000000984 0.000000102 14 6 0.000000204 0.000000765 -0.000000203 15 6 0.000000130 0.000001053 0.000000181 16 6 0.000000314 0.000000963 -0.000000060 17 6 0.000000123 0.000001135 0.000000169 18 6 0.000000273 0.000001322 0.000000755 19 6 0.000000574 0.000001045 0.000001113 20 6 0.000000273 0.000001168 0.000000700 21 6 0.000000072 0.000000211 0.000000018 22 6 -0.000000147 -0.000000235 -0.000000374 23 6 -0.000000199 -0.000000734 -0.000000981 24 6 -0.000000229 -0.000001033 -0.000000396 25 6 -0.000000278 -0.000001588 -0.000000271 26 6 -0.000000402 -0.000001979 -0.000000662 27 6 -0.000000509 -0.000002450 -0.000000382 28 6 -0.000000474 -0.000002657 0.000000291 29 6 -0.000000369 -0.000002279 0.000000684 30 6 -0.000000252 -0.000001827 0.000000395 31 6 -0.000000470 -0.000003214 0.000000205 32 1 0.000000473 0.000002777 -0.000000673 33 1 0.000000362 0.000001846 0.000000826 34 1 0.000000126 0.000000964 -0.000000608 35 1 0.000000162 0.000001143 0.000001068 36 1 0.000000063 0.000000038 0.000000445 37 1 -0.000000230 -0.000001031 -0.000001393 38 1 -0.000000423 -0.000001886 -0.000001057 39 1 -0.000000560 -0.000002836 -0.000000725 40 1 -0.000000317 -0.000002386 0.000001064 41 1 -0.000000176 -0.000001426 0.000000710 42 1 0.000000170 0.000000832 0.000000478 43 1 0.000000128 0.000000782 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001071 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 0.000000064 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 143 DE= 7.14D-11 DEPred=-3.64D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 -1 Eigenvalues --- 0.00019 0.00091 0.00157 0.00266 0.00456 Eigenvalues --- 0.00752 0.00835 0.01433 0.01533 0.01579 Eigenvalues --- 0.01616 0.01738 0.01849 0.01932 0.01964 Eigenvalues --- 0.02005 0.02057 0.02091 0.02114 0.02148 Eigenvalues --- 0.02158 0.02189 0.02203 0.02214 0.02259 Eigenvalues --- 0.02354 0.02501 0.02524 0.02626 0.02804 Eigenvalues --- 0.03116 0.03302 0.03929 0.04596 0.04974 Eigenvalues --- 0.05413 0.05602 0.05878 0.06146 0.06831 Eigenvalues --- 0.07267 0.07401 0.08786 0.09963 0.10538 Eigenvalues --- 0.11136 0.12867 0.13556 0.14026 0.14862 Eigenvalues --- 0.15093 0.15616 0.15854 0.15968 0.15986 Eigenvalues --- 0.16168 0.16764 0.17379 0.18604 0.20661 Eigenvalues --- 0.20764 0.21604 0.22147 0.22543 0.22809 Eigenvalues --- 0.22884 0.23684 0.23834 0.24345 0.24582 Eigenvalues --- 0.25090 0.25435 0.25696 0.26904 0.27827 Eigenvalues --- 0.28984 0.29319 0.30392 0.30998 0.32147 Eigenvalues --- 0.32324 0.32531 0.33538 0.34254 0.34739 Eigenvalues --- 0.34844 0.34942 0.35226 0.35313 0.35404 Eigenvalues --- 0.35428 0.35474 0.35616 0.35806 0.35932 Eigenvalues --- 0.36005 0.36747 0.36919 0.39386 0.41336 Eigenvalues --- 0.42163 0.42611 0.44426 0.45050 0.45744 Eigenvalues --- 0.46642 0.46788 0.48330 0.49219 0.49306 Eigenvalues --- 0.49900 0.51501 0.51700 0.52234 0.53655 Eigenvalues --- 0.54745 0.55384 0.57116 0.59324 0.59516 Eigenvalues --- 0.63056 0.68290 1.29130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.76509237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19196 0.80804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 0.00000 2.98079 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 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1.79479 -0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 0.00000 1.90418 A18 1.96321 -0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 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3.06601 D55 -2.48519 0.00000 0.00000 -0.00000 -0.00000 -2.48519 D56 0.51966 0.00000 0.00000 -0.00000 -0.00000 0.51965 D57 1.22831 -0.00000 0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 -0.00000 0.00000 -0.00001 -0.00000 -2.05003 D59 -0.20680 -0.00000 -0.00000 0.00000 0.00000 -0.20679 D60 -2.55868 -0.00000 -0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 0.00000 0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 0.00000 0.00000 -2.83403 D68 0.50738 0.00000 -0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 0.00000 0.00000 0.50585 D70 -2.43593 -0.00000 -0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 0.00000 -0.00001 -0.00001 2.65667 D73 2.74735 0.00000 -0.00000 0.00000 0.00000 2.74735 D74 -0.25196 0.00000 -0.00000 0.00000 0.00000 -0.25195 D75 -0.11178 -0.00000 -0.00000 0.00000 0.00000 -0.11178 D76 3.01655 -0.00000 -0.00000 0.00000 0.00000 3.01655 D77 1.20785 -0.00000 -0.00000 -0.00000 -0.00000 1.20785 D78 -1.94700 -0.00000 -0.00000 -0.00000 -0.00000 -1.94700 D79 -2.72920 -0.00000 -0.00000 0.00000 -0.00000 -2.72920 D80 0.39913 -0.00000 -0.00000 0.00000 -0.00000 0.39913 D81 0.00798 0.00000 -0.00000 0.00000 0.00000 0.00798 D82 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D83 -3.13310 -0.00000 -0.00000 0.00000 0.00000 -3.13310 D84 0.00278 -0.00000 -0.00000 0.00001 0.00001 0.00279 D85 -3.06490 -0.00000 -0.00001 0.00000 -0.00000 -3.06490 D86 0.07803 -0.00000 -0.00001 0.00000 -0.00001 0.07803 D87 0.08264 -0.00000 -0.00001 -0.00000 -0.00001 0.08264 D88 -3.05761 -0.00000 -0.00001 -0.00000 -0.00001 -3.05762 D89 -3.13570 -0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D90 0.01118 -0.00000 -0.00000 -0.00000 -0.00000 0.01118 D91 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D92 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D93 3.13675 0.00000 -0.00000 0.00000 0.00000 3.13675 D94 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 -0.00000 0.00000 0.00000 0.00000 3.13405 D100 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D104 -0.00201 0.00000 -0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 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 0.000008 0.000004 NO Predicted change in Energy=-2.286636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649402 5.299945 7.297999 2 9 0 -1.111983 7.918988 3.843906 3 9 0 3.888016 9.620482 3.884595 4 8 0 3.115852 5.624278 4.903876 5 1 0 3.257149 5.387585 3.965590 6 7 0 5.254055 7.458871 0.949416 7 7 0 4.347813 6.054555 2.457123 8 7 0 4.950356 7.089366 3.081320 9 7 0 2.054747 7.542581 8.479397 10 7 0 -0.391111 9.414555 15.446011 11 6 0 4.553194 6.322057 1.180072 12 6 0 5.482195 7.915831 2.169067 13 6 0 4.939618 7.173860 4.533778 14 6 0 3.540228 6.926822 5.063325 15 6 0 2.419417 8.004964 4.927826 16 6 0 1.063705 7.508212 4.596299 17 6 0 0.116918 8.358457 4.155732 18 6 0 0.344848 9.789838 4.256569 19 6 0 1.632320 10.179301 4.202683 20 6 0 2.658060 9.343999 4.365631 21 6 0 3.076234 7.577522 6.296753 22 6 0 2.297398 6.917380 7.365225 23 6 0 1.011312 5.521750 8.873285 24 6 0 1.324775 6.764746 9.351570 25 6 0 0.953788 7.318427 10.667677 26 6 0 0.291727 6.537792 11.624915 27 6 0 -0.057360 7.072007 12.854839 28 6 0 0.257859 8.405332 13.143958 29 6 0 0.922075 9.194940 12.199189 30 6 0 1.265502 8.649982 10.971003 31 6 0 -0.101660 8.964304 14.419100 32 1 0 4.184386 5.675273 0.397245 33 1 0 6.010524 8.819314 2.437004 34 1 0 0.834942 6.457422 4.724311 35 1 0 -0.487051 10.425611 4.554525 36 1 0 3.703383 8.371766 6.689403 37 1 0 0.448422 4.732502 9.349625 38 1 0 0.048560 5.501930 11.415307 39 1 0 -0.569254 6.464411 13.592398 40 1 0 1.163837 10.226388 12.429864 41 1 0 1.779367 9.252110 10.231363 42 1 0 5.326237 8.148710 4.819793 43 1 0 5.585197 6.391833 4.942432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139590 0.000000 3 F 5.943884 5.281735 0.000000 4 O 2.826215 4.925832 4.195810 0.000000 5 H 3.701010 5.050952 4.280417 0.977941 0.000000 6 N 7.613080 7.008296 3.892801 4.855451 4.168353 7 N 5.593294 5.933687 3.868452 2.772989 1.977339 8 N 5.646123 6.166179 2.860133 2.972137 2.558309 9 N 2.566987 5.626512 5.365702 4.194065 5.144340 10 N 9.353278 11.720290 12.329626 11.738892 12.701431 11 C 6.848777 6.460683 4.317002 4.052106 3.211243 12 C 6.916582 6.803549 2.896598 4.281352 3.817113 13 C 4.688069 6.136205 2.741034 2.421631 2.518792 14 C 3.348988 4.910645 2.960771 1.379181 1.911650 15 C 3.678012 3.695004 2.419714 2.480577 2.911763 16 C 3.538173 2.338472 3.597908 2.802699 3.115453 17 C 4.645088 1.341852 3.985901 4.126628 4.327041 18 C 5.577750 2.406809 3.566663 5.044736 5.286397 19 C 5.778355 3.573364 2.345554 4.841567 5.065256 20 C 5.096130 4.063997 1.349308 3.786239 4.021461 21 C 2.868048 4.865616 3.263615 2.399341 3.203572 22 C 1.743707 5.002677 4.685255 2.898313 3.849534 23 C 1.714025 5.962363 7.068384 4.493974 5.398819 24 C 2.543261 6.132244 6.679315 4.928550 5.885526 25 C 3.989095 7.154853 7.740759 6.384830 7.345174 26 C 4.700825 8.026344 9.074626 7.347282 8.293489 27 C 6.077147 9.111888 10.125512 8.682338 9.635455 28 C 6.764249 9.412968 10.019503 9.154307 10.116570 29 C 6.302511 8.693457 8.838007 8.413315 9.366999 30 C 4.986089 7.548661 7.618177 7.027710 7.980332 31 C 8.197794 10.674650 11.283789 10.585256 11.547744 32 H 7.361211 6.705614 5.273909 4.631856 3.698057 33 H 7.418532 7.315741 2.691176 4.967176 4.657726 34 H 2.937170 2.588784 4.475638 2.434938 2.754504 35 H 6.193830 2.679306 4.498695 6.012966 6.304569 36 H 3.745038 5.611560 3.075765 3.328962 4.064925 37 H 2.444077 6.549923 8.098747 5.260715 6.107856 38 H 4.422185 8.032132 9.402953 7.198749 8.112114 39 H 6.774797 9.871344 11.138648 9.475032 10.415197 40 H 7.130333 9.177261 8.989432 9.034947 9.971955 41 H 4.923528 7.136997 6.698027 6.582513 7.508549 42 H 5.270302 6.515812 2.260351 3.356431 3.554518 43 H 4.715019 6.956377 3.797844 2.586173 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184899 1.350376 0.000000 9 N 8.181883 6.613634 6.142410 0.000000 10 N 15.679409 14.228781 13.668334 7.617100 0.000000 11 C 1.355269 1.320832 2.088359 7.811022 15.411901 12 C 1.322274 2.198669 1.340933 7.190757 14.595175 13 C 3.609398 2.432195 1.454953 4.901668 12.349665 14 C 4.488266 2.864495 2.437873 3.775628 11.377364 15 C 4.915398 3.691501 3.263978 3.600061 10.978080 16 C 5.555288 4.180258 4.192451 4.007717 11.111565 17 C 6.122082 5.108200 5.111465 4.807797 11.350939 18 C 6.361680 5.763165 5.466668 5.079980 11.219897 19 C 5.576867 5.237787 4.670601 5.041927 11.449521 20 C 4.686515 4.161503 3.462289 4.531244 11.492487 21 C 5.775032 4.321932 3.753616 2.410103 9.955205 22 C 7.085030 5.388705 5.041786 1.300436 8.874856 23 C 9.194618 7.251431 7.177767 2.308172 7.766689 24 C 9.301465 7.561516 7.250259 1.377886 6.863524 25 C 10.628105 8.973849 8.577752 2.459862 5.388412 26 C 11.808445 10.036621 9.746799 3.743277 4.831439 27 C 13.042235 11.338133 10.981766 4.881283 3.509002 28 C 13.212291 11.681709 11.180697 5.072601 2.595985 29 C 12.179383 10.793773 10.188033 4.224936 3.509208 30 C 10.851705 9.419290 8.846511 2.838546 4.832664 31 C 14.573346 13.090200 12.553227 6.476994 1.158039 32 H 2.151814 2.100872 3.128998 8.564076 16.167336 33 H 2.153130 3.226283 2.128806 7.334080 14.511013 34 H 5.897566 4.200322 4.476093 4.094651 11.189401 35 H 7.399909 6.846980 6.547233 5.493380 10.938734 36 H 6.015432 4.867952 4.027127 2.570920 9.722678 37 H 10.054387 8.028677 8.069316 3.351734 7.732552 38 H 11.851653 9.951786 9.798107 4.099830 5.634582 39 H 13.955102 12.179486 11.888625 5.847273 3.488691 40 H 12.497588 11.269315 10.562855 4.858264 3.489138 41 H 10.071927 8.789772 8.115156 2.463272 5.650656 42 H 3.932036 3.305300 2.070213 4.945983 12.132887 43 H 4.146373 2.796719 2.086459 5.128199 12.457057 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058509 3.622997 1.516489 0.000000 15 C 4.629345 4.123021 2.682801 1.561079 0.000000 16 C 5.025346 5.057733 3.890809 2.586366 1.481427 17 C 5.716819 5.738375 4.980424 3.819994 2.454096 18 C 6.261031 5.853366 5.294534 4.365566 2.817836 19 C 5.704911 4.907181 4.481129 3.867743 2.423447 20 C 4.782410 3.852310 3.153297 2.666035 1.471743 21 C 5.471565 4.789665 2.596772 1.469709 1.577364 22 C 6.610533 6.175751 3.881263 2.616001 2.671824 23 C 8.507111 8.406364 6.082135 4.783872 4.869882 24 C 8.797275 8.378394 6.037018 4.829446 4.722912 25 C 10.196231 9.648302 7.316588 6.184803 5.963664 26 C 11.282792 10.874421 8.502453 7.332024 7.178486 27 C 12.574570 12.065837 9.706710 8.583205 8.357175 28 C 12.881169 12.164767 9.877783 8.846275 8.505143 29 C 11.952381 11.092077 8.887291 7.932190 7.518696 30 C 10.587279 9.787418 7.557508 6.560817 6.186077 31 C 14.280091 13.503409 11.240097 10.244277 9.867140 32 H 1.080356 3.137477 4.463971 4.873768 5.391543 33 H 3.152773 1.080372 2.872424 4.072032 4.445605 34 H 5.138614 5.500290 4.171085 2.766557 2.224155 35 H 7.323262 6.900819 6.326378 5.359046 3.800848 36 H 5.939378 4.879087 2.758619 2.181425 2.210490 37 H 9.279948 9.329141 7.023065 5.722471 5.843469 38 H 11.212688 10.992919 8.606581 7.387133 7.346670 39 H 13.428535 13.008426 10.625892 9.478752 9.294098 40 H 12.381007 11.369734 9.269446 8.414289 7.924126 41 H 9.909854 8.972024 6.838771 5.934326 5.485668 42 H 4.145096 2.665503 1.087020 2.177647 2.912377 43 H 3.901954 3.166186 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332826 0.000000 21 C 2.635644 3.735154 4.064131 3.638581 2.650385 22 C 3.088370 4.139086 4.661245 4.591746 3.875064 23 C 4.716077 5.576929 6.322564 6.625175 6.135169 24 C 4.820114 5.567366 6.005870 6.185856 5.769730 25 C 6.075337 6.647363 6.897897 7.102193 6.835442 26 C 7.137164 7.689868 8.054263 8.375399 8.134589 27 C 8.345690 8.795441 9.026551 9.347197 9.197940 28 C 8.632305 8.989453 8.995005 9.218596 9.148830 29 C 7.789033 8.126818 7.985756 8.088110 8.024992 30 C 6.479290 6.917524 6.872445 6.948635 6.786149 31 C 9.998285 10.283557 10.205778 10.433508 10.432280 32 H 5.543498 6.153860 6.823934 6.425003 5.615809 33 H 5.554508 6.156379 6.029313 4.912826 3.903064 34 H 1.082996 2.110160 3.400584 3.841912 3.432891 35 H 3.304210 2.190193 1.088596 2.162451 3.331259 36 H 3.477745 4.391172 4.382849 3.706786 2.727243 37 H 5.538704 6.343025 7.178203 7.586847 7.140630 38 H 7.180150 7.801657 8.349939 8.741169 8.442092 39 H 9.202492 9.649295 9.952474 10.335090 10.190231 40 H 8.292360 8.546722 8.225817 8.240643 8.248828 41 H 5.941994 6.362047 6.168076 6.101336 5.931894 42 H 4.316175 5.255661 5.274918 4.260182 2.958741 43 H 4.670118 5.864178 6.283160 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101134 4.723533 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404331 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792427 29 C 6.488081 5.517789 4.955999 3.765228 2.422361 30 C 5.126162 4.131386 3.775032 2.485999 1.400789 31 C 8.831461 7.726741 6.621628 5.705491 4.230373 32 H 6.296884 7.325047 9.051807 9.462783 10.891212 33 H 5.004974 6.456936 8.791572 8.601669 9.775848 34 H 2.958140 3.053649 4.256827 4.663252 6.006584 35 H 4.883029 5.287804 6.704075 6.300499 7.007227 36 H 1.085502 2.132784 4.487669 3.915025 4.949390 37 H 4.931487 3.482850 1.080120 2.213146 2.946127 38 H 6.298769 4.843959 2.718302 2.735405 2.162880 39 H 8.231344 6.870266 5.065257 4.654263 3.406316 40 H 6.949015 6.155084 5.899673 4.635166 3.406708 41 H 4.468475 3.732836 4.043497 2.677250 2.147342 42 H 2.751396 4.143581 6.476904 6.201940 7.348838 43 H 3.087869 4.117736 6.093363 6.142537 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914584 13.233855 13.614314 12.740354 11.365436 33 H 11.060185 12.182100 12.161554 11.015156 9.765912 34 H 6.922419 8.202403 8.661285 7.960867 6.634295 35 H 8.106297 8.962505 8.855212 7.870265 6.884438 36 H 6.273925 7.337926 7.316696 6.226639 4.934852 37 H 2.908707 4.244482 5.284219 5.315799 4.317770 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148874 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147220 1.083366 42 H 8.616904 9.731617 9.749156 8.657178 7.387707 43 H 8.526296 9.742036 9.984976 9.069875 7.752591 31 32 33 34 35 31 C 0.000000 32 H 15.026654 0.000000 33 H 13.451782 4.168979 0.000000 34 H 10.057367 5.527570 6.131635 0.000000 35 H 9.979668 7.853090 7.020154 4.186051 0.000000 36 H 8.635836 6.862485 4.858610 3.969163 5.131834 37 H 6.626487 9.746351 9.768486 4.951593 7.501972 38 H 4.586215 11.769996 11.276523 6.804469 8.461669 39 H 2.674238 14.047487 13.163656 8.978574 9.868181 40 H 2.674210 13.214397 11.194975 8.584220 8.048980 41 H 4.599808 10.737214 8.879304 6.247388 6.224166 42 H 11.057755 5.194290 2.568198 4.800136 6.248917 43 H 11.347475 4.809829 3.514361 4.755713 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627810 2.240302 0.000000 39 H 8.339350 4.694283 2.459225 0.000000 40 H 6.545365 6.338965 4.959201 4.302042 0.000000 41 H 4.125812 4.793301 4.296657 4.958209 2.482236 42 H 2.485730 7.482174 8.852126 10.702909 8.919389 43 H 3.242417 6.968729 8.564134 10.616235 9.503361 41 42 43 41 H 0.000000 42 H 6.563755 0.000000 43 H 7.116061 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4429287944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000009 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1186 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2476 1740. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000369 -0.000000370 -0.000000618 2 9 -0.000000335 0.000001119 -0.000000145 3 9 -0.000000022 0.000001264 0.000001199 4 8 -0.000000017 0.000000822 -0.000000871 5 1 0.000000157 0.000001380 -0.000000500 6 7 0.000000676 0.000002699 -0.000001168 7 7 0.000000424 0.000002189 -0.000000104 8 7 0.000000323 0.000001214 -0.000000955 9 7 0.000000080 -0.000000681 -0.000000014 10 7 -0.000000742 -0.000003705 0.000000610 11 6 0.000000657 0.000002595 0.000000129 12 6 -0.000000115 0.000001433 0.000001282 13 6 -0.000000275 0.000001120 0.000000164 14 6 0.000001124 0.000000441 -0.000000315 15 6 -0.000000387 0.000000861 0.000000560 16 6 0.000000225 0.000001051 -0.000000309 17 6 0.000001174 0.000001977 0.000000339 18 6 -0.000000294 0.000000670 0.000000864 19 6 0.000000358 0.000001588 0.000001190 20 6 0.000000608 0.000000979 0.000000585 21 6 -0.000000349 -0.000000069 0.000000159 22 6 -0.000000289 0.000000193 -0.000000297 23 6 -0.000000238 -0.000000708 -0.000001322 24 6 -0.000000162 -0.000000987 -0.000000325 25 6 -0.000000243 -0.000001423 -0.000000406 26 6 -0.000000214 -0.000002050 -0.000000868 27 6 -0.000000652 -0.000002535 -0.000000289 28 6 -0.000000479 -0.000002786 0.000000034 29 6 -0.000000494 -0.000001964 0.000001013 30 6 -0.000000286 -0.000002088 0.000000203 31 6 -0.000000317 -0.000002982 0.000000510 32 1 0.000000489 0.000002856 -0.000000628 33 1 0.000000372 0.000001817 0.000000820 34 1 0.000000168 0.000001029 -0.000000606 35 1 0.000000437 0.000001107 0.000000940 36 1 0.000000207 -0.000000025 0.000000315 37 1 -0.000000118 -0.000001229 -0.000001527 38 1 -0.000000457 -0.000001871 -0.000000791 39 1 -0.000000484 -0.000002915 -0.000000788 40 1 -0.000000334 -0.000002403 0.000000961 41 1 -0.000000181 -0.000001363 0.000000751 42 1 0.000000201 0.000000814 0.000000503 43 1 0.000000173 0.000000938 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000848 RMS 0.000000166 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 83 84 86 87 88 93 94 102 112 120 122 123 124 131 132 134 135 136 137 144 DE= -2.32D-11 DEPred=-2.29D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 1 Eigenvalues --- 0.00005 0.00175 0.00226 0.00244 0.00727 Eigenvalues --- 0.00783 0.01188 0.01430 0.01535 0.01628 Eigenvalues --- 0.01731 0.01825 0.01859 0.01961 0.01992 Eigenvalues --- 0.02060 0.02075 0.02095 0.02136 0.02149 Eigenvalues --- 0.02168 0.02201 0.02208 0.02243 0.02272 Eigenvalues --- 0.02465 0.02514 0.02527 0.02848 0.03109 Eigenvalues --- 0.03464 0.03502 0.03945 0.04634 0.05070 Eigenvalues --- 0.05530 0.05660 0.05865 0.06643 0.07082 Eigenvalues --- 0.07417 0.07729 0.09011 0.09908 0.11002 Eigenvalues --- 0.11797 0.12403 0.13624 0.14441 0.14784 Eigenvalues --- 0.15406 0.15592 0.15861 0.15960 0.15998 Eigenvalues --- 0.16211 0.17125 0.17507 0.18610 0.19968 Eigenvalues --- 0.20760 0.21861 0.22148 0.22655 0.22850 Eigenvalues --- 0.23008 0.23733 0.23963 0.24499 0.24753 Eigenvalues --- 0.25023 0.25341 0.26343 0.27545 0.28276 Eigenvalues --- 0.29232 0.29759 0.30262 0.31453 0.32076 Eigenvalues --- 0.32544 0.33039 0.33837 0.34399 0.34750 Eigenvalues --- 0.34925 0.35071 0.35261 0.35358 0.35398 Eigenvalues --- 0.35436 0.35460 0.35649 0.35822 0.35964 Eigenvalues --- 0.36117 0.36554 0.37848 0.38330 0.41839 Eigenvalues --- 0.42749 0.43416 0.44569 0.45706 0.46274 Eigenvalues --- 0.46890 0.47636 0.48315 0.48540 0.49926 Eigenvalues --- 0.50567 0.51233 0.51658 0.52223 0.52777 Eigenvalues --- 0.54069 0.55481 0.56600 0.58767 0.60508 Eigenvalues --- 0.62679 0.66479 1.28919 Eigenvalue 1 is 5.04D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.49888 0.49888 0.47695 0.47694 0.06619 D92 D90 D4 D84 D76 1 0.05735 0.05735 -0.05727 0.04515 -0.04427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.33797119D-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=F Rises=F RFO-DIIS coefs: 0.97316 0.02684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 -0.00000 -0.00000 0.00000 0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11732 -0.00000 -0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 0.00000 0.00000 0.00000 0.00000 2.03184 A27 2.14731 -0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 -0.00000 0.00000 0.00000 2.07425 A36 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 -0.00000 0.00000 -0.00000 -0.00000 2.01782 A38 2.06517 0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18079 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11660 A59 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 -0.00001 -0.00001 3.14169 A77 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D2 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D3 -0.00895 0.00000 -0.00000 0.00000 0.00000 -0.00895 D4 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D5 -0.89829 0.00000 0.00000 0.00001 0.00001 -0.89828 D6 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 D7 2.86345 -0.00000 0.00000 0.00001 0.00001 2.86347 D8 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D10 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13144 -0.00000 -0.00000 0.00000 0.00000 -3.13144 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D13 3.13371 0.00000 0.00000 0.00001 0.00001 3.13371 D14 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D15 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 0.00000 0.00000 -0.00000 -0.00000 3.13436 D18 -3.13696 -0.00000 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0.06118 D54 3.06601 0.00000 0.00000 0.00001 0.00001 3.06602 D55 -2.48519 -0.00000 0.00000 0.00000 0.00000 -2.48518 D56 0.51965 0.00000 0.00000 0.00000 0.00000 0.51966 D57 1.22831 -0.00000 0.00000 0.00001 0.00001 1.22832 D58 -2.05003 0.00000 0.00000 0.00001 0.00001 -2.05003 D59 -0.20679 -0.00000 -0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 -0.00000 -0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21012 0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 0.00000 0.00000 2.91627 D67 -2.83403 -0.00000 -0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 0.00000 -0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 0.00000 -0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 0.00000 0.00000 -0.27011 D72 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 D73 2.74735 0.00000 -0.00000 -0.00000 -0.00000 2.74735 D74 -0.25195 -0.00000 -0.00000 -0.00000 -0.00000 -0.25195 D75 -0.11178 -0.00000 -0.00000 0.00001 0.00001 -0.11177 D76 3.01655 -0.00000 -0.00000 0.00000 0.00000 3.01656 D77 1.20785 0.00000 0.00000 0.00001 0.00001 1.20786 D78 -1.94700 0.00000 0.00000 0.00000 0.00000 -1.94700 D79 -2.72920 -0.00000 0.00000 0.00001 0.00001 -2.72920 D80 0.39913 -0.00000 0.00000 0.00000 0.00000 0.39914 D81 0.00798 -0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13310 -0.00000 -0.00000 -0.00000 -0.00000 -3.13310 D84 0.00279 -0.00000 -0.00000 -0.00001 -0.00001 0.00278 D85 -3.06490 0.00000 0.00000 0.00000 0.00000 -3.06490 D86 0.07803 0.00000 0.00000 0.00000 0.00000 0.07803 D87 0.08264 0.00000 0.00000 0.00000 0.00000 0.08264 D88 -3.05762 0.00000 0.00000 0.00000 0.00000 -3.05762 D89 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13570 D90 0.01118 0.00000 0.00000 0.00000 0.00000 0.01119 D91 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D92 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D93 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D96 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D97 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D100 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D101 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D105 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.068725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649403 5.299944 7.297997 2 9 0 -1.111990 7.919002 3.843934 3 9 0 3.888011 9.620485 3.884590 4 8 0 3.115850 5.624278 4.903871 5 1 0 3.257152 5.387582 3.965587 6 7 0 5.254059 7.458859 0.949407 7 7 0 4.347825 6.054542 2.457120 8 7 0 4.950354 7.089364 3.081313 9 7 0 2.054750 7.542579 8.479395 10 7 0 -0.391132 9.414555 15.446002 11 6 0 4.553210 6.322039 1.180069 12 6 0 5.482188 7.915828 2.169058 13 6 0 4.939615 7.173862 4.533771 14 6 0 3.540228 6.926821 5.063320 15 6 0 2.419417 8.004965 4.927828 16 6 0 1.063703 7.508219 4.596306 17 6 0 0.116914 8.358468 4.155753 18 6 0 0.344848 9.789848 4.256597 19 6 0 1.632320 10.179309 4.202703 20 6 0 2.658059 9.344003 4.365637 21 6 0 3.076238 7.577519 6.296751 22 6 0 2.297399 6.917379 7.365223 23 6 0 1.011316 5.521749 8.873283 24 6 0 1.324779 6.764744 9.351569 25 6 0 0.953790 7.318426 10.667674 26 6 0 0.291731 6.537791 11.624913 27 6 0 -0.057360 7.072008 12.854835 28 6 0 0.257854 8.405334 13.143953 29 6 0 0.922069 9.194941 12.199184 30 6 0 1.265501 8.649981 10.970999 31 6 0 -0.101671 8.964308 14.419093 32 1 0 4.184412 5.675246 0.397243 33 1 0 6.010506 8.819318 2.436993 34 1 0 0.834939 6.457427 4.724311 35 1 0 -0.487047 10.425622 4.554563 36 1 0 3.703391 8.371760 6.689401 37 1 0 0.448429 4.732498 9.349624 38 1 0 0.048567 5.501927 11.415309 39 1 0 -0.569253 6.464410 13.592394 40 1 0 1.163828 10.226391 12.429856 41 1 0 1.779365 9.252111 10.231360 42 1 0 5.326231 8.148715 4.819783 43 1 0 5.585200 6.391841 4.942426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826217 4.925836 4.195812 0.000000 5 H 3.701013 5.050970 4.280422 0.977941 0.000000 6 N 7.613085 7.008324 3.892816 4.855452 4.168353 7 N 5.593299 5.933721 3.868468 2.772991 1.977341 8 N 5.646125 6.166191 2.860140 2.972137 2.558307 9 N 2.566987 5.626494 5.365704 4.194066 5.144341 10 N 9.353277 11.720251 12.329628 11.738895 12.701434 11 C 6.848783 6.460725 4.317022 4.052108 3.211244 12 C 6.916583 6.803559 2.896603 4.281350 3.817110 13 C 4.688072 6.136207 2.741035 2.421633 2.518791 14 C 3.348990 4.910648 2.960774 1.379181 1.911651 15 C 3.678012 3.695004 2.419714 2.480577 2.911770 16 C 3.538172 2.338471 3.597906 2.802701 3.115466 17 C 4.645083 1.341852 3.985898 4.126631 4.327057 18 C 5.577744 2.406809 3.566662 5.044739 5.286412 19 C 5.778351 3.573365 2.345554 4.841570 5.065269 20 C 5.096130 4.063997 1.349307 3.786241 4.021470 21 C 2.868048 4.865611 3.263619 2.399340 3.203573 22 C 1.743708 5.002666 4.685257 2.898314 3.849536 23 C 1.714024 5.962349 7.068385 4.493974 5.398820 24 C 2.543261 6.132226 6.679316 4.928551 5.885528 25 C 3.989094 7.154828 7.740759 6.384831 7.345176 26 C 4.700824 8.026320 9.074626 7.347283 8.293490 27 C 6.077146 9.111860 10.125512 8.682339 9.635456 28 C 6.764249 9.412935 10.019503 9.154309 10.116572 29 C 6.302511 8.693423 8.838007 8.413317 9.367001 30 C 4.986088 7.548632 7.618178 7.027710 7.980333 31 C 8.197794 10.674614 11.283788 10.585258 11.547746 32 H 7.361218 6.705669 5.273931 4.631859 3.698059 33 H 7.418529 7.315737 2.691169 4.967172 4.657721 34 H 2.937172 2.588784 4.475636 2.434940 2.754514 35 H 6.193822 2.679308 4.498694 6.012968 6.304583 36 H 3.745038 5.611557 3.075771 3.328961 4.064924 37 H 2.444075 6.549911 8.098749 5.260715 6.107857 38 H 4.422186 8.032115 9.402956 7.198752 8.112118 39 H 6.774794 9.871315 11.138647 9.475032 10.415197 40 H 7.130332 9.177224 8.989430 9.034948 9.971957 41 H 4.923529 7.136969 6.698028 6.582515 7.508552 42 H 5.270305 6.515808 2.260347 3.356432 3.554517 43 H 4.715024 6.956383 3.797843 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142412 0.000000 10 N 15.679420 14.228790 13.668340 7.617102 0.000000 11 C 1.355269 1.320832 2.088359 7.811030 15.411912 12 C 1.322275 2.198668 1.340933 7.190758 14.595181 13 C 3.609399 2.432195 1.454953 4.901669 12.349671 14 C 4.488270 2.864501 2.437874 3.775628 11.377367 15 C 4.915410 3.691518 3.263983 3.600058 10.978075 16 C 5.555303 4.180281 4.192457 4.007710 11.111551 17 C 6.122108 5.108232 5.111476 4.807782 11.350910 18 C 6.361711 5.763198 5.466681 5.079962 11.219862 19 C 5.576897 5.237817 4.670613 5.041913 11.449497 20 C 4.686535 4.161526 3.462297 4.531238 11.492478 21 C 5.775039 4.321939 3.753618 2.410102 9.955207 22 C 7.085036 5.388711 5.041789 1.300436 8.874857 23 C 9.194622 7.251435 7.177768 2.308172 7.766688 24 C 9.301471 7.561522 7.250261 1.377887 6.863524 25 C 10.628111 8.973855 8.577754 2.459862 5.388413 26 C 11.808451 10.036626 9.746800 3.743277 4.831438 27 C 13.042241 11.338138 10.981769 4.881283 3.509000 28 C 13.212299 11.681716 11.180700 5.072601 2.595985 29 C 12.179392 10.793781 10.188037 4.224937 3.509210 30 C 10.851713 9.419297 8.846514 2.838546 4.832666 31 C 14.573354 13.090208 12.553231 6.476995 1.158039 32 H 2.151814 2.100872 3.128998 8.564087 16.167349 33 H 2.153131 3.226282 2.128805 7.334077 14.511016 34 H 5.897575 4.200338 4.476095 4.094649 11.189393 35 H 7.399942 6.847014 6.547245 5.493358 10.938689 36 H 6.015438 4.867956 4.027128 2.570921 9.722685 37 H 10.054391 8.028680 8.069316 3.351734 7.732551 38 H 11.851660 9.951792 9.798110 4.099832 5.634579 39 H 13.955107 12.179490 11.888626 5.847272 3.488689 40 H 12.497597 11.269322 10.562858 4.858263 3.489143 41 H 10.071937 8.789781 8.115160 2.463273 5.650658 42 H 3.932037 3.305301 2.070214 4.945984 12.132895 43 H 4.146370 2.796715 2.086459 5.128199 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629364 4.123023 2.682799 1.561079 0.000000 16 C 5.025371 5.057735 3.890810 2.586368 1.481427 17 C 5.716857 5.738384 4.980425 3.819995 2.454095 18 C 6.261073 5.853378 5.294535 4.365567 2.817835 19 C 5.704950 4.907193 4.481129 3.867745 2.423448 20 C 4.782437 3.852317 3.153297 2.666036 1.471744 21 C 5.471574 4.789666 2.596770 1.469709 1.577363 22 C 6.610541 6.175752 3.881264 2.616002 2.671821 23 C 8.507116 8.406363 6.082136 4.783873 4.869880 24 C 8.797282 8.378395 6.037019 4.829447 4.722908 25 C 10.196238 9.648303 7.316589 6.184803 5.963660 26 C 11.282798 10.874421 8.502454 7.332024 7.178482 27 C 12.574577 12.065839 9.706712 8.583206 8.357170 28 C 12.881178 12.164769 9.877786 8.846276 8.505138 29 C 11.952391 11.092080 8.887294 7.932192 7.518691 30 C 10.587288 9.787421 7.557510 6.560818 6.186072 31 C 14.280100 13.503412 11.240100 10.244279 9.867134 32 H 1.080356 3.137476 4.463972 4.873776 5.391567 33 H 3.152772 1.080372 2.872422 4.072028 4.445598 34 H 5.138630 5.500288 4.171085 2.766558 2.224155 35 H 7.323305 6.900831 6.326377 5.359047 3.800848 36 H 5.939385 4.879088 2.758614 2.181423 2.210490 37 H 9.279951 9.329140 7.023066 5.722471 5.843468 38 H 11.212696 10.992921 8.606584 7.387136 7.346669 39 H 13.428541 13.008426 10.625893 9.478752 9.294093 40 H 12.381017 11.369736 9.269448 8.414290 7.924119 41 H 9.909865 8.972027 6.838774 5.934327 5.485663 42 H 4.145097 2.665502 1.087020 2.177646 2.912371 43 H 3.901950 3.166184 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332826 0.000000 21 C 2.635642 3.735150 4.064126 3.638578 2.650385 22 C 3.088365 4.139076 4.661233 4.591737 3.875061 23 C 4.716072 5.576918 6.322550 6.625166 6.135166 24 C 4.820108 5.567351 6.005852 6.185843 5.769725 25 C 6.075328 6.647343 6.897873 7.102176 6.835435 26 C 7.137156 7.689850 8.054240 8.375383 8.134583 27 C 8.345680 8.795419 9.026524 9.347178 9.197932 28 C 8.632293 8.989427 8.994974 9.218574 9.148821 29 C 7.789021 8.126792 7.985724 8.088086 8.024982 30 C 6.479279 6.917501 6.872416 6.948614 6.786140 31 C 9.998271 10.283529 10.205744 10.433483 10.432270 32 H 5.543531 6.153910 6.823988 6.425051 5.615841 33 H 5.554500 6.156374 6.029309 4.912822 3.903058 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304211 2.190193 1.088596 2.162450 3.331259 36 H 3.477744 4.391169 4.382845 3.706783 2.727244 37 H 5.538702 6.343016 7.178192 7.586840 7.140628 38 H 7.180147 7.801645 8.349923 8.741159 8.442090 39 H 9.202482 9.649273 9.952448 10.335071 10.190223 40 H 8.292345 8.546692 8.225780 8.240615 8.248816 41 H 5.941984 6.362024 6.168047 6.101314 5.931885 42 H 4.316170 5.255656 5.274910 4.260174 2.958734 43 H 4.670121 5.864182 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539921 1.475239 0.000000 26 C 6.101133 4.723532 3.020201 2.507348 1.401436 27 C 7.285839 5.975336 4.404331 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488082 5.517789 4.955999 3.765228 2.422362 30 C 5.126162 4.131385 3.775032 2.485998 1.400789 31 C 8.831462 7.726741 6.621628 5.705492 4.230374 32 H 6.296895 7.325057 9.051815 9.462793 10.891222 33 H 5.004970 6.456933 8.791569 8.601666 9.775846 34 H 2.958140 3.053647 4.256826 4.663250 6.006581 35 H 4.883023 5.287790 6.704059 6.300476 7.007197 36 H 1.085502 2.132785 4.487669 3.915026 4.949391 37 H 4.931486 3.482850 1.080120 2.213147 2.946128 38 H 6.298770 4.843960 2.718304 2.735407 2.162881 39 H 8.231343 6.870264 5.065255 4.654262 3.406316 40 H 6.949015 6.155083 5.899672 4.635165 3.406708 41 H 4.468477 3.732837 4.043498 2.677251 2.147343 42 H 2.751395 4.143583 6.476906 6.201942 7.348840 43 H 3.087867 4.117738 6.093366 6.142539 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437947 2.455449 3.722541 32 H 11.914593 13.233865 13.614325 12.740366 11.365448 33 H 11.060182 12.182099 12.161554 11.015155 9.765910 34 H 6.922416 8.202398 8.661278 7.960860 6.634289 35 H 8.106268 8.962471 8.855172 7.870223 6.884401 36 H 6.273926 7.337928 7.316700 6.226643 4.934855 37 H 2.908708 4.244483 5.284220 5.315800 4.317770 38 H 1.084470 2.132747 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616907 9.731620 9.749160 8.657182 7.387710 43 H 8.526298 9.742039 9.984979 9.069878 7.752592 31 32 33 34 35 31 C 0.000000 32 H 15.026666 0.000000 33 H 13.451782 4.168979 0.000000 34 H 10.057359 5.527594 6.131626 0.000000 35 H 9.979625 7.853146 7.020150 4.186052 0.000000 36 H 8.635840 6.862494 4.858607 3.969164 5.131828 37 H 6.626488 9.746356 9.768483 4.951594 7.501959 38 H 4.586214 11.770006 11.276522 6.804471 8.461649 39 H 2.674239 14.047495 13.163654 8.978569 9.868148 40 H 2.674212 13.214409 11.194974 8.584211 8.048933 41 H 4.599808 10.737228 8.879303 6.247383 6.224129 42 H 11.057761 5.194290 2.568195 4.800133 6.248908 43 H 11.347479 4.809824 3.514360 4.755718 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627811 2.240305 0.000000 39 H 8.339351 4.694283 2.459221 0.000000 40 H 6.545369 6.338966 4.959201 4.302043 0.000000 41 H 4.125817 4.793303 4.296658 4.958208 2.482235 42 H 2.485726 7.482176 8.852130 10.702912 8.919392 43 H 3.242407 6.968732 8.564138 10.616237 9.503363 41 42 43 41 H 0.000000 42 H 6.563758 0.000000 43 H 7.116062 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425514586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000009 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000000081 -0.000001093 2 9 0.000000143 0.000001425 -0.000000147 3 9 0.000000275 0.000001302 0.000001058 4 8 0.000000143 0.000000958 -0.000000592 5 1 0.000000160 0.000001332 -0.000000952 6 7 0.000000359 0.000002478 0.000000260 7 7 0.000000096 0.000001683 -0.000000319 8 7 0.000000381 0.000001297 -0.000000143 9 7 -0.000000161 -0.000000745 0.000000182 10 7 -0.000000452 -0.000003505 0.000000691 11 6 0.000000671 0.000002919 -0.000000361 12 6 0.000000421 0.000002009 -0.000000006 13 6 0.000000096 0.000000983 0.000000100 14 6 0.000000213 0.000000430 -0.000000132 15 6 0.000000064 0.000001295 0.000000208 16 6 0.000000350 0.000000861 -0.000000099 17 6 0.000000389 0.000001281 0.000000204 18 6 0.000000150 0.000001287 0.000000743 19 6 0.000000348 0.000001131 0.000001148 20 6 0.000000180 0.000000839 0.000000789 21 6 -0.000000124 0.000000236 -0.000000062 22 6 0.000000097 -0.000000437 -0.000000416 23 6 -0.000000301 -0.000000795 -0.000000816 24 6 -0.000000186 -0.000000974 -0.000000472 25 6 -0.000000291 -0.000001594 -0.000000244 26 6 -0.000000437 -0.000002007 -0.000000450 27 6 -0.000000495 -0.000002862 -0.000000548 28 6 -0.000000354 -0.000002428 0.000000287 29 6 -0.000000242 -0.000002271 0.000000403 30 6 -0.000000314 -0.000001565 0.000000398 31 6 -0.000000811 -0.000003384 0.000000412 32 1 0.000000424 0.000002769 -0.000000591 33 1 0.000000437 0.000001784 0.000000823 34 1 0.000000106 0.000001061 -0.000000578 35 1 0.000000197 0.000001079 0.000000995 36 1 -0.000000031 0.000000059 0.000000437 37 1 -0.000000227 -0.000001020 -0.000001493 38 1 -0.000000405 -0.000001811 -0.000001034 39 1 -0.000000562 -0.000002819 -0.000000654 40 1 -0.000000340 -0.000002347 0.000001105 41 1 -0.000000248 -0.000001489 0.000000768 42 1 0.000000176 0.000000846 0.000000462 43 1 0.000000090 0.000000791 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000079 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 145 DE= 3.18D-12 DEPred=-2.07D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00011 0.00190 0.00236 0.00272 0.00748 Eigenvalues --- 0.00815 0.01208 0.01445 0.01546 0.01619 Eigenvalues --- 0.01767 0.01825 0.01848 0.01984 0.01993 Eigenvalues --- 0.02062 0.02093 0.02099 0.02143 0.02155 Eigenvalues --- 0.02165 0.02197 0.02207 0.02233 0.02274 Eigenvalues --- 0.02457 0.02521 0.02543 0.02742 0.03092 Eigenvalues --- 0.03441 0.03506 0.03867 0.04886 0.05049 Eigenvalues --- 0.05585 0.05698 0.06178 0.06605 0.06788 Eigenvalues --- 0.07169 0.07408 0.08989 0.09954 0.11274 Eigenvalues --- 0.11760 0.12770 0.13566 0.14382 0.14814 Eigenvalues --- 0.15401 0.15596 0.15883 0.15981 0.16000 Eigenvalues --- 0.16209 0.17153 0.17589 0.18682 0.20368 Eigenvalues --- 0.20887 0.21820 0.22187 0.22601 0.22865 Eigenvalues --- 0.23271 0.23752 0.23984 0.24556 0.24648 Eigenvalues --- 0.25138 0.25279 0.26811 0.27603 0.27704 Eigenvalues --- 0.29320 0.29731 0.30530 0.31555 0.31693 Eigenvalues --- 0.32757 0.33353 0.34084 0.34357 0.34640 Eigenvalues --- 0.34852 0.35016 0.35249 0.35360 0.35406 Eigenvalues --- 0.35420 0.35482 0.35661 0.35821 0.35971 Eigenvalues --- 0.36212 0.36349 0.37764 0.39290 0.41622 Eigenvalues --- 0.42678 0.42763 0.45648 0.45691 0.46116 Eigenvalues --- 0.46629 0.47586 0.48291 0.49015 0.50222 Eigenvalues --- 0.51066 0.51592 0.52040 0.52555 0.52747 Eigenvalues --- 0.54256 0.55368 0.56853 0.59336 0.61171 Eigenvalues --- 0.62777 0.67535 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.01081465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.99364 0.00636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00001 0.00001 2.95002 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 0.00000 -0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 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-2.48518 -0.00000 -0.00000 -0.00002 -0.00002 -2.48520 D56 0.51966 0.00000 -0.00000 -0.00001 -0.00001 0.51965 D57 1.22832 -0.00000 -0.00000 -0.00003 -0.00003 1.22829 D58 -2.05003 -0.00000 -0.00000 -0.00002 -0.00002 -2.05005 D59 -0.20680 -0.00000 0.00000 -0.00001 -0.00001 -0.20680 D60 -2.55868 -0.00000 0.00000 -0.00001 -0.00001 -2.55869 D61 2.32188 0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 -0.00000 -0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91627 0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 0.00000 -0.00001 -0.00001 -2.83403 D68 0.50738 -0.00000 0.00000 -0.00001 -0.00001 0.50738 D69 0.50585 -0.00000 0.00000 -0.00000 -0.00000 0.50584 D70 -2.43593 -0.00000 0.00000 -0.00001 -0.00001 -2.43593 D71 -0.27011 0.00000 -0.00000 0.00001 0.00001 -0.27010 D72 2.65667 0.00000 -0.00000 0.00001 0.00001 2.65667 D73 2.74735 -0.00000 0.00000 0.00001 0.00001 2.74736 D74 -0.25195 -0.00000 0.00000 0.00000 0.00000 -0.25195 D75 -0.11177 -0.00000 -0.00000 -0.00002 -0.00002 -0.11179 D76 3.01656 -0.00000 -0.00000 -0.00001 -0.00001 3.01654 D77 1.20786 -0.00000 -0.00000 -0.00001 -0.00001 1.20785 D78 -1.94700 -0.00000 -0.00000 -0.00001 -0.00001 -1.94700 D79 -2.72920 -0.00000 -0.00000 -0.00001 -0.00001 -2.72921 D80 0.39914 -0.00000 -0.00000 -0.00001 -0.00001 0.39913 D81 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D82 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D83 -3.13310 -0.00000 0.00000 0.00000 0.00000 -3.13310 D84 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D85 -3.06490 0.00000 -0.00000 0.00002 0.00002 -3.06488 D86 0.07803 -0.00000 -0.00000 0.00002 0.00002 0.07804 D87 0.08264 -0.00000 -0.00000 0.00002 0.00002 0.08266 D88 -3.05762 -0.00000 -0.00000 0.00002 0.00002 -3.05760 D89 -3.13570 -0.00000 -0.00000 -0.00000 -0.00000 -3.13570 D90 0.01119 -0.00000 -0.00000 0.00000 0.00000 0.01119 D91 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D92 -3.13174 -0.00000 -0.00000 0.00000 0.00000 -3.13174 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D100 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D104 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 0.00000 0.00000 0.00199 D106 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 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 0.000025 0.000004 NO Predicted change in Energy=-2.156847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649387 5.299950 7.297997 2 9 0 -1.111972 7.918979 3.843877 3 9 0 3.888025 9.620486 3.884621 4 8 0 3.115850 5.624276 4.903882 5 1 0 3.257140 5.387585 3.965595 6 7 0 5.254059 7.458876 0.949419 7 7 0 4.347792 6.054569 2.457122 8 7 0 4.950353 7.089367 3.081322 9 7 0 2.054749 7.542579 8.479402 10 7 0 -0.391106 9.414554 15.446017 11 6 0 4.553180 6.322073 1.180072 12 6 0 5.482206 7.915826 2.169073 13 6 0 4.939617 7.173856 4.533781 14 6 0 3.540228 6.926819 5.063329 15 6 0 2.419416 8.004964 4.927830 16 6 0 1.063708 7.508211 4.596293 17 6 0 0.116926 8.358453 4.155711 18 6 0 0.344852 9.789834 4.256541 19 6 0 1.632324 10.179301 4.202671 20 6 0 2.658062 9.343998 4.365635 21 6 0 3.076231 7.577520 6.296755 22 6 0 2.297394 6.917380 7.365227 23 6 0 1.011301 5.521754 8.873284 24 6 0 1.324773 6.764746 9.351573 25 6 0 0.953789 7.318427 10.667681 26 6 0 0.291743 6.537787 11.624926 27 6 0 -0.057343 7.072002 12.854850 28 6 0 0.257862 8.405331 13.143964 29 6 0 0.922065 9.194943 12.199189 30 6 0 1.265491 8.649985 10.971002 31 6 0 -0.101655 8.964303 14.419106 32 1 0 4.184360 5.675298 0.397243 33 1 0 6.010552 8.819297 2.437015 34 1 0 0.834943 6.457422 4.724309 35 1 0 -0.487053 10.425608 4.554478 36 1 0 3.703382 8.371763 6.689405 37 1 0 0.448408 4.732506 9.349620 38 1 0 0.048588 5.501921 11.415325 39 1 0 -0.569225 6.464401 13.592413 40 1 0 1.163818 10.226395 12.429858 41 1 0 1.779346 9.252118 10.231359 42 1 0 5.326239 8.148705 4.819798 43 1 0 5.585196 6.391829 4.942432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139588 0.000000 3 F 5.943877 5.281738 0.000000 4 O 2.826215 4.925825 4.195812 0.000000 5 H 3.701007 5.050932 4.280423 0.977941 0.000000 6 N 7.613085 7.008277 3.892816 4.855458 4.168363 7 N 5.593292 5.933645 3.868449 2.772989 1.977342 8 N 5.646126 6.166161 2.860138 2.972140 2.558314 9 N 2.566987 5.626536 5.365688 4.194063 5.144336 10 N 9.353278 11.720326 12.329609 11.738891 12.701428 11 C 6.848777 6.460643 4.317006 4.052110 3.211249 12 C 6.916587 6.803541 2.896616 4.281357 3.817121 13 C 4.688073 6.136197 2.741031 2.421632 2.518795 14 C 3.348989 4.910643 2.960769 1.379180 1.911649 15 C 3.678008 3.695003 2.419712 2.480578 2.911760 16 C 3.538169 2.338471 3.597909 2.802696 3.115441 17 C 4.645088 1.341853 3.985901 4.126624 4.327024 18 C 5.577753 2.406808 3.566662 5.044735 5.286385 19 C 5.778357 3.573367 2.345553 4.841570 5.065251 20 C 5.096126 4.063997 1.349307 3.786240 4.021459 21 C 2.868048 4.865620 3.263604 2.399339 3.203568 22 C 1.743707 5.002688 4.685244 2.898311 3.849531 23 C 1.714024 5.962375 7.068373 4.493972 5.398815 24 C 2.543261 6.132267 6.679302 4.928548 5.885522 25 C 3.989094 7.154882 7.740744 6.384828 7.345170 26 C 4.700824 8.026384 9.074613 7.347279 8.293485 27 C 6.077146 9.111929 10.125498 8.682336 9.635450 28 C 6.764249 9.413002 10.019487 9.154305 10.116566 29 C 6.302511 8.693482 8.837989 8.413314 9.366996 30 C 4.986088 7.548683 7.618159 7.027708 7.980328 31 C 8.197794 10.674686 11.283772 10.585254 11.547740 32 H 7.361208 6.705559 5.273910 4.631859 3.698061 33 H 7.418539 7.315749 2.691205 4.967182 4.657734 34 H 2.937163 2.588782 4.475641 2.434936 2.754494 35 H 6.193840 2.679303 4.498694 6.012968 6.304557 36 H 3.745039 5.611567 3.075746 3.328959 4.064922 37 H 2.444075 6.549932 8.098736 5.260712 6.107850 38 H 4.422187 8.032179 9.402944 7.198747 8.112111 39 H 6.774795 9.871389 11.138634 9.475028 10.415192 40 H 7.130333 9.177280 8.989411 9.034946 9.971952 41 H 4.923529 7.137010 6.698008 6.582514 7.508547 42 H 5.270305 6.515809 2.260344 3.356431 3.554521 43 H 4.715027 6.956370 3.797839 2.586174 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181885 6.613628 6.142409 0.000000 10 N 15.679411 14.228775 13.668334 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811018 15.411897 12 C 1.322275 2.198669 1.340933 7.190760 14.595178 13 C 3.609399 2.432195 1.454953 4.901668 12.349665 14 C 4.488269 2.864489 2.437873 3.775627 11.377364 15 C 4.915401 3.691486 3.263978 3.600062 10.978080 16 C 5.555283 4.180231 4.192443 4.007727 11.111576 17 C 6.122066 5.108161 5.111449 4.807818 11.350967 18 C 6.361662 5.763128 5.466654 5.080006 11.219931 19 C 5.576857 5.237759 4.670592 5.041942 11.449538 20 C 4.686515 4.161484 3.462285 4.531245 11.492488 21 C 5.775034 4.321924 3.753616 2.410103 9.955205 22 C 7.085033 5.388699 5.041787 1.300436 8.874856 23 C 9.194622 7.251427 7.177768 2.308172 7.766689 24 C 9.301468 7.561511 7.250259 1.377886 6.863524 25 C 10.628107 8.973843 8.577752 2.459862 5.388413 26 C 11.808448 10.036616 9.746797 3.743276 4.831440 27 C 13.042237 11.338127 10.981765 4.881282 3.509002 28 C 13.212293 11.681703 11.180697 5.072601 2.595985 29 C 12.179385 10.793767 10.188034 4.224937 3.509208 30 C 10.851707 9.419284 8.846512 2.838547 4.832664 31 C 14.573348 13.090195 12.553227 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564069 16.167329 33 H 2.153131 3.226282 2.128805 7.334087 14.511020 34 H 5.897567 4.200302 4.476088 4.094657 11.189407 35 H 7.399887 6.846942 6.547219 5.493419 10.938787 36 H 6.015431 4.867943 4.027125 2.570919 9.722680 37 H 10.054390 8.028673 8.069316 3.351734 7.732555 38 H 11.851658 9.951782 9.798106 4.099830 5.634582 39 H 13.955104 12.179479 11.888622 5.847272 3.488693 40 H 12.497589 11.269307 10.562855 4.858264 3.489139 41 H 10.071930 8.789766 8.115159 2.463275 5.650655 42 H 3.932037 3.305299 2.070214 4.945982 12.132886 43 H 4.146371 2.796727 2.086460 5.128200 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058506 3.623000 1.516489 0.000000 15 C 4.629337 4.123029 2.682803 1.561082 0.000000 16 C 5.025326 5.057734 3.890806 2.586366 1.481426 17 C 5.716784 5.738369 4.980417 3.819993 2.454095 18 C 6.260994 5.853361 5.294532 4.365569 2.817837 19 C 5.704885 4.907182 4.481129 3.867748 2.423450 20 C 4.782396 3.852318 3.153297 2.666036 1.471743 21 C 5.471560 4.789669 2.596773 1.469709 1.577363 22 C 6.610530 6.175755 3.881264 2.616001 2.671823 23 C 8.507109 8.406367 6.082137 4.783872 4.869879 24 C 8.797272 8.378397 6.037018 4.829445 4.722911 25 C 10.196227 9.648304 7.316587 6.184802 5.963664 26 C 11.282789 10.874422 8.502450 7.332022 7.178488 27 C 12.574567 12.065839 9.706708 8.583204 8.357177 28 C 12.881165 12.164769 9.877783 8.846275 8.505143 29 C 11.952376 11.092080 8.887294 7.932191 7.518695 30 C 10.587274 9.787422 7.557511 6.560817 6.186075 31 C 14.280087 13.503411 11.240097 10.244277 9.867140 32 H 1.080355 3.137476 4.463971 4.873764 5.391529 33 H 3.152772 1.080372 2.872421 4.072039 4.445622 34 H 5.138601 5.500294 4.171083 2.766557 2.224154 35 H 7.323221 6.900813 6.326379 5.359053 3.800851 36 H 5.939371 4.879087 2.758618 2.181423 2.210489 37 H 9.279946 9.329143 7.023067 5.722469 5.843465 38 H 11.212689 10.992921 8.606578 7.387133 7.346675 39 H 13.428532 13.008426 10.625887 9.478750 9.294101 40 H 12.381001 11.369737 9.269449 8.414290 7.924122 41 H 9.909849 8.972029 6.838778 5.934328 5.485664 42 H 4.145095 2.665502 1.087020 2.177647 2.912380 43 H 3.901958 3.166180 1.093314 2.117245 3.553110 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759164 2.369415 1.346169 0.000000 20 C 2.442392 2.733631 2.358307 1.332827 0.000000 21 C 2.635645 3.735159 4.064141 3.638588 2.650384 22 C 3.088374 4.139097 4.661260 4.591754 3.875063 23 C 4.716079 5.576940 6.322577 6.625182 6.135167 24 C 4.820122 5.567385 6.005893 6.185868 5.769730 25 C 6.075347 6.647386 6.897925 7.102208 6.835442 26 C 7.137179 7.689899 8.054299 8.375419 8.134592 27 C 8.345705 8.795473 9.026588 9.347218 9.197943 28 C 8.632316 8.989480 8.995038 9.218613 9.148831 29 C 7.789040 8.126838 7.985783 8.088122 8.024990 30 C 6.479296 6.917542 6.872468 6.948645 6.786146 31 C 9.998296 10.283585 10.205812 10.433525 10.432281 32 H 5.543470 6.153814 6.823885 6.424968 5.615789 33 H 5.554520 6.156389 6.029326 4.912844 3.903086 34 H 1.082996 2.110159 3.400584 3.841915 3.432890 35 H 3.304212 2.190191 1.088596 2.162451 3.331260 36 H 3.477746 4.391179 4.382862 3.706794 2.727241 37 H 5.538705 6.343033 7.178214 7.586852 7.140626 38 H 7.180171 7.801694 8.349979 8.741194 8.442099 39 H 9.202509 9.649330 9.952515 10.335112 10.190235 40 H 8.292363 8.546737 8.225838 8.240651 8.248824 41 H 5.941996 6.362058 6.168093 6.101341 5.931889 42 H 4.316174 5.255659 5.274920 4.260185 2.958743 43 H 4.670115 5.864173 6.283160 5.524255 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101133 4.723532 3.020202 2.507348 1.401436 27 C 7.285839 5.975336 4.404332 3.778571 2.422152 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488082 5.517790 4.955999 3.765228 2.422362 30 C 5.126163 4.131386 3.775032 2.485999 1.400789 31 C 8.831462 7.726741 6.621628 5.705492 4.230374 32 H 6.296876 7.325041 9.051803 9.462778 10.891205 33 H 5.004982 6.456943 8.791579 8.601675 9.775854 34 H 2.958138 3.053649 4.256825 4.663255 6.006589 35 H 4.883046 5.287828 6.704098 6.300535 7.007271 36 H 1.085502 2.132784 4.487669 3.915025 4.949389 37 H 4.931485 3.482849 1.080120 2.213147 2.946130 38 H 6.298769 4.843959 2.718305 2.735406 2.162881 39 H 8.231343 6.870264 5.065257 4.654262 3.406316 40 H 6.949016 6.155084 5.899672 4.635165 3.406708 41 H 4.468478 3.732838 4.043498 2.677251 2.147343 42 H 2.751397 4.143582 6.476905 6.201939 7.348837 43 H 3.087873 4.117741 6.093369 6.142540 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914580 13.233850 13.614307 12.740345 11.365427 33 H 11.060189 12.182105 12.161561 11.015164 9.765920 34 H 6.922429 8.202412 8.661290 7.960869 6.634295 35 H 8.106350 8.962561 8.855263 7.870309 6.884478 36 H 6.273923 7.337925 7.316697 6.226642 4.934855 37 H 2.908711 4.244485 5.284221 5.315800 4.317771 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616900 9.731613 9.749155 8.657180 7.387710 43 H 8.526293 9.742035 9.984979 9.069882 7.752598 31 32 33 34 35 31 C 0.000000 32 H 15.026647 0.000000 33 H 13.451788 4.168978 0.000000 34 H 10.057373 5.527551 6.131648 0.000000 35 H 9.979721 7.853034 7.020168 4.186051 0.000000 36 H 8.635837 6.862476 4.858615 3.969162 5.131856 37 H 6.626489 9.746346 9.768492 4.951590 7.501993 38 H 4.586215 11.769996 11.276526 6.804485 8.461727 39 H 2.674239 14.047482 13.163658 8.978585 9.868241 40 H 2.674211 13.214386 11.194984 8.584218 8.049018 41 H 4.599807 10.737205 8.879315 6.247385 6.224197 42 H 11.057755 5.194288 2.568197 4.800136 6.248924 43 H 11.347478 4.809834 3.514349 4.755711 7.300281 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627807 2.240310 0.000000 39 H 8.339348 4.694286 2.459222 0.000000 40 H 6.545369 6.338966 4.959201 4.302043 0.000000 41 H 4.125818 4.793302 4.296658 4.958209 2.482235 42 H 2.485729 7.482175 8.852120 10.702903 8.919392 43 H 3.242419 6.968734 8.564129 10.616230 9.503370 41 42 43 41 H 0.000000 42 H 6.563761 0.000000 43 H 7.116073 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4428610786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000000327 -0.000000796 2 9 0.000000421 0.000001450 -0.000000029 3 9 0.000000286 0.000001165 0.000000956 4 8 0.000000066 0.000000939 -0.000000832 5 1 0.000000200 0.000001203 -0.000000953 6 7 0.000000571 0.000002574 -0.000000170 7 7 0.000000745 0.000002006 -0.000000526 8 7 0.000000127 0.000001612 -0.000000141 9 7 -0.000000275 -0.000000667 -0.000000139 10 7 -0.000000671 -0.000003764 0.000000574 11 6 0.000000240 0.000002224 -0.000000152 12 6 0.000000156 0.000001888 0.000000767 13 6 0.000000063 0.000000913 -0.000000102 14 6 0.000000153 0.000000828 -0.000000145 15 6 0.000000426 0.000000478 0.000000170 16 6 -0.000000079 0.000001124 -0.000000270 17 6 0.000000024 0.000001394 0.000000158 18 6 0.000000258 0.000001045 0.000000913 19 6 -0.000000015 0.000001285 0.000001076 20 6 0.000000525 0.000001297 0.000000801 21 6 0.000000169 0.000000303 0.000000229 22 6 -0.000000119 -0.000000019 -0.000000209 23 6 -0.000000174 -0.000000741 -0.000001118 24 6 -0.000000152 -0.000001168 -0.000000357 25 6 -0.000000238 -0.000001610 -0.000000235 26 6 -0.000000365 -0.000001933 -0.000000665 27 6 -0.000000446 -0.000002252 -0.000000350 28 6 -0.000000463 -0.000002750 0.000000252 29 6 -0.000000484 -0.000002367 0.000000816 30 6 -0.000000280 -0.000001834 0.000000399 31 6 -0.000000445 -0.000003047 0.000000298 32 1 0.000000538 0.000002757 -0.000000763 33 1 0.000000303 0.000001941 0.000000787 34 1 0.000000152 0.000000870 -0.000000624 35 1 0.000000373 0.000001055 0.000001096 36 1 0.000000059 0.000000109 0.000000469 37 1 -0.000000235 -0.000001007 -0.000001343 38 1 -0.000000431 -0.000001955 -0.000001064 39 1 -0.000000543 -0.000002839 -0.000000730 40 1 -0.000000348 -0.000002396 0.000001048 41 1 -0.000000171 -0.000001422 0.000000652 42 1 0.000000154 0.000000866 0.000000503 43 1 0.000000145 0.000000771 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003764 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000120 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 135 136 137 146 DE= 1.64D-11 DEPred=-2.16D-11 R=-7.59D-01 Trust test=-7.59D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00024 0.00148 0.00218 0.00283 0.00638 Eigenvalues --- 0.00767 0.00916 0.01432 0.01490 0.01619 Eigenvalues --- 0.01751 0.01804 0.01895 0.01918 0.01997 Eigenvalues --- 0.02040 0.02086 0.02127 0.02142 0.02146 Eigenvalues --- 0.02159 0.02189 0.02201 0.02215 0.02275 Eigenvalues --- 0.02473 0.02515 0.02522 0.02799 0.03053 Eigenvalues --- 0.03177 0.03454 0.03967 0.04705 0.05059 Eigenvalues --- 0.05454 0.05797 0.06132 0.06347 0.06543 Eigenvalues --- 0.07048 0.07340 0.08705 0.09637 0.09957 Eigenvalues --- 0.11539 0.12939 0.13587 0.14422 0.14987 Eigenvalues --- 0.15150 0.15636 0.15876 0.15979 0.16001 Eigenvalues --- 0.16192 0.17085 0.17709 0.18833 0.20456 Eigenvalues --- 0.20969 0.21779 0.22265 0.22584 0.22758 Eigenvalues --- 0.23197 0.23729 0.23914 0.24494 0.24645 Eigenvalues --- 0.25056 0.25195 0.26310 0.26782 0.27861 Eigenvalues --- 0.28741 0.29680 0.29878 0.31472 0.31834 Eigenvalues --- 0.32130 0.33238 0.33946 0.34226 0.34596 Eigenvalues --- 0.34714 0.34913 0.35208 0.35320 0.35394 Eigenvalues --- 0.35420 0.35478 0.35665 0.35814 0.35927 Eigenvalues --- 0.36018 0.36427 0.37117 0.40411 0.41504 Eigenvalues --- 0.42661 0.43023 0.45418 0.45643 0.46202 Eigenvalues --- 0.46846 0.47876 0.49164 0.49352 0.50149 Eigenvalues --- 0.50404 0.51490 0.51706 0.52345 0.53291 Eigenvalues --- 0.54832 0.55385 0.56912 0.59463 0.61136 Eigenvalues --- 0.63094 0.68090 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.60869382D-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: -0.04165 1.04165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00001 0.00001 0.00001 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00001 -0.00000 2.79948 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R29 2.54389 -0.00000 -0.00000 0.00001 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A6 2.09747 0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.11660 A59 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00001 0.00001 0.00000 3.14169 A77 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0.00002 0.00001 -0.86379 D37 2.91986 -0.00000 -0.00001 0.00003 0.00001 2.91987 D38 1.61576 -0.00000 -0.00001 0.00002 0.00001 1.61577 D39 -0.03983 0.00000 0.00001 -0.00001 -0.00001 -0.03984 D40 -2.56006 -0.00000 -0.00000 -0.00000 -0.00000 -2.56006 D41 2.45083 0.00000 0.00001 -0.00002 -0.00001 2.45082 D42 -0.06940 0.00000 0.00000 -0.00001 -0.00001 -0.06940 D43 0.07408 -0.00000 -0.00001 0.00001 0.00000 0.07408 D44 2.66964 -0.00000 -0.00000 0.00000 0.00000 2.66964 D45 -2.39756 -0.00000 -0.00000 0.00000 -0.00000 -2.39756 D46 0.19800 -0.00000 0.00000 -0.00000 -0.00000 0.19799 D47 -2.86955 -0.00000 -0.00002 0.00004 0.00001 -2.86954 D48 0.28715 0.00000 -0.00002 0.00004 0.00002 0.28716 D49 -0.28054 -0.00000 -0.00001 0.00002 0.00001 -0.28053 D50 2.87616 -0.00000 -0.00001 0.00002 0.00001 2.87617 D51 2.30014 -0.00000 -0.00002 0.00004 0.00002 2.30016 D52 -0.82634 -0.00000 -0.00002 0.00004 0.00002 -0.82632 D53 0.06115 0.00000 0.00003 -0.00005 -0.00003 0.06112 D54 3.06600 0.00000 0.00002 -0.00004 -0.00002 3.06598 D55 -2.48520 0.00000 0.00002 -0.00004 -0.00002 -2.48522 D56 0.51965 0.00000 0.00001 -0.00002 -0.00001 0.51964 D57 1.22829 0.00000 0.00003 -0.00006 -0.00003 1.22826 D58 -2.05005 0.00000 0.00002 -0.00004 -0.00002 -2.05007 D59 -0.20680 -0.00000 0.00001 -0.00002 -0.00001 -0.20681 D60 -2.55869 0.00000 0.00001 -0.00002 -0.00001 -2.55870 D61 2.32188 -0.00000 -0.00000 0.00001 0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00001 0.00000 -0.03001 D63 3.13388 0.00000 0.00000 -0.00000 0.00000 3.13388 D64 -0.21012 0.00000 0.00000 -0.00001 -0.00000 -0.21012 D65 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 -0.00001 -0.00000 2.91626 D67 -2.83403 0.00000 0.00001 -0.00001 -0.00001 -2.83404 D68 0.50738 0.00000 0.00001 -0.00002 -0.00001 0.50736 D69 0.50584 0.00000 0.00000 -0.00001 -0.00000 0.50584 D70 -2.43593 0.00000 0.00001 -0.00001 -0.00001 -2.43594 D71 -0.27010 -0.00000 -0.00001 0.00001 0.00000 -0.27010 D72 2.65667 -0.00000 -0.00001 0.00002 0.00001 2.65668 D73 2.74736 0.00000 -0.00001 0.00002 0.00002 2.74737 D74 -0.25195 0.00000 -0.00000 0.00001 0.00001 -0.25195 D75 -0.11179 -0.00000 0.00002 -0.00001 0.00000 -0.11179 D76 3.01654 0.00000 0.00001 -0.00002 -0.00000 3.01654 D77 1.20785 0.00000 0.00001 -0.00001 0.00001 1.20785 D78 -1.94700 0.00000 0.00001 -0.00001 0.00000 -1.94700 D79 -2.72921 -0.00000 0.00001 -0.00001 0.00001 -2.72920 D80 0.39913 -0.00000 0.00001 -0.00001 0.00000 0.39913 D81 0.00798 0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13932 -0.00000 -0.00000 0.00001 0.00001 -3.13931 D83 -3.13310 0.00000 -0.00000 -0.00002 -0.00002 -3.13312 D84 0.00279 -0.00000 -0.00000 -0.00001 -0.00001 0.00277 D85 -3.06488 -0.00000 -0.00002 -0.00008 -0.00009 -3.06498 D86 0.07804 -0.00000 -0.00002 -0.00008 -0.00010 0.07795 D87 0.08266 -0.00000 -0.00002 -0.00008 -0.00010 0.08256 D88 -3.05760 -0.00000 -0.00002 -0.00009 -0.00010 -3.05770 D89 -3.13570 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D90 0.01119 0.00000 -0.00000 -0.00001 -0.00001 0.01117 D91 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D92 -3.13174 -0.00000 -0.00000 -0.00001 -0.00001 -3.13175 D93 3.13675 -0.00000 -0.00000 0.00001 0.00001 3.13676 D94 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D95 -0.00354 -0.00000 -0.00000 0.00000 0.00000 -0.00353 D96 3.13912 -0.00000 0.00000 -0.00000 0.00000 3.13912 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13405 0.00000 0.00000 0.00000 0.00001 3.13406 D100 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00500 D101 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 0.00001 0.00000 -3.14108 D103 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.410290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649412 5.299944 7.298011 2 9 0 -1.111970 7.918912 3.843844 3 9 0 3.888009 9.620497 3.884644 4 8 0 3.115869 5.624279 4.903898 5 1 0 3.257156 5.387586 3.965611 6 7 0 5.254054 7.458897 0.949420 7 7 0 4.347786 6.054593 2.457126 8 7 0 4.950349 7.089389 3.081325 9 7 0 2.054740 7.542586 8.479404 10 7 0 -0.391077 9.414555 15.446032 11 6 0 4.553173 6.322095 1.180076 12 6 0 5.482203 7.915846 2.169074 13 6 0 4.939618 7.173877 4.533784 14 6 0 3.540233 6.926827 5.063337 15 6 0 2.419405 8.004959 4.927829 16 6 0 1.063709 7.508184 4.596289 17 6 0 0.116920 8.358407 4.155682 18 6 0 0.344825 9.789792 4.256491 19 6 0 1.632293 10.179282 4.202636 20 6 0 2.658038 9.343992 4.365628 21 6 0 3.076225 7.577528 6.296757 22 6 0 2.297394 6.917385 7.365232 23 6 0 1.011323 5.521748 8.873295 24 6 0 1.324774 6.764748 9.351578 25 6 0 0.953788 7.318430 10.667684 26 6 0 0.291653 6.537821 11.624893 27 6 0 -0.057427 7.072035 12.854819 28 6 0 0.257872 8.405335 13.143972 29 6 0 0.922160 9.194917 12.199232 30 6 0 1.265580 8.649959 10.971043 31 6 0 -0.101635 8.964305 14.419118 32 1 0 4.184351 5.675321 0.397247 33 1 0 6.010549 8.819317 2.437016 34 1 0 0.834954 6.457395 4.724321 35 1 0 -0.487095 10.425559 4.554401 36 1 0 3.703367 8.371781 6.689402 37 1 0 0.448455 4.732485 9.349637 38 1 0 0.048417 5.501980 11.415264 39 1 0 -0.569377 6.464456 13.592354 40 1 0 1.163987 10.226345 12.429931 41 1 0 1.779502 9.252068 10.231429 42 1 0 5.326233 8.148728 4.819801 43 1 0 5.585205 6.391854 4.942431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139601 0.000000 3 F 5.943868 5.281746 0.000000 4 O 2.826210 4.925817 4.195812 0.000000 5 H 3.701001 5.050911 4.280429 0.977940 0.000000 6 N 7.613089 7.008250 3.892832 4.855467 4.168374 7 N 5.593289 5.933600 3.868447 2.772992 1.977347 8 N 5.646126 6.166138 2.860139 2.972144 2.558320 9 N 2.566987 5.626552 5.365669 4.194060 5.144332 10 N 9.353281 11.720384 12.329585 11.738887 12.701423 11 C 6.848777 6.460599 4.317012 4.052116 3.211258 12 C 6.916590 6.803527 2.896631 4.281364 3.817129 13 C 4.688073 6.136188 2.741024 2.421632 2.518796 14 C 3.348987 4.910641 2.960765 1.379180 1.911648 15 C 3.678010 3.695001 2.419710 2.480580 2.911758 16 C 3.538175 2.338472 3.597912 2.802692 3.115430 17 C 4.645101 1.341853 3.985905 4.126618 4.327007 18 C 5.577771 2.406807 3.566662 5.044732 5.286369 19 C 5.778372 3.573371 2.345552 4.841573 5.065246 20 C 5.096128 4.063996 1.349307 3.786240 4.021455 21 C 2.868047 4.865625 3.263588 2.399336 3.203565 22 C 1.743707 5.002698 4.685228 2.898308 3.849526 23 C 1.714023 5.962395 7.068360 4.493967 5.398808 24 C 2.543262 6.132288 6.679285 4.928545 5.885517 25 C 3.989095 7.154909 7.740724 6.384824 7.345165 26 C 4.700826 8.026350 9.074587 7.347281 8.293483 27 C 6.077148 9.111912 10.125471 8.682336 9.635448 28 C 6.764251 9.413047 10.019464 9.154302 10.116561 29 C 6.302514 8.693583 8.837972 8.413306 9.366989 30 C 4.986090 7.548784 7.618145 7.027699 7.980321 31 C 8.197797 10.674739 11.283749 10.585250 11.547736 32 H 7.361206 6.705501 5.273914 4.631863 3.698068 33 H 7.418542 7.315748 2.691225 4.967187 4.657741 34 H 2.937161 2.588781 4.475647 2.434933 2.754486 35 H 6.193868 2.679298 4.498692 6.012969 6.304543 36 H 3.745039 5.611574 3.075720 3.328956 4.064919 37 H 2.444070 6.549962 8.098725 5.260703 6.107839 38 H 4.422192 8.032089 9.402919 7.198757 8.112115 39 H 6.774796 9.871337 11.138604 9.475030 10.415190 40 H 7.130334 9.177424 8.989397 9.034934 9.971943 41 H 4.923531 7.137168 6.698001 6.582501 7.508539 42 H 5.270304 6.515809 2.260335 3.356431 3.554522 43 H 4.715028 6.956361 3.797832 2.586171 2.717084 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181887 6.613623 6.142409 0.000000 10 N 15.679409 14.228769 13.668329 7.617099 0.000000 11 C 1.355269 1.320832 2.088357 7.811015 15.411892 12 C 1.322275 2.198668 1.340932 7.190763 14.595175 13 C 3.609401 2.432195 1.454954 4.901671 12.349660 14 C 4.488274 2.864485 2.437874 3.775627 11.377361 15 C 4.915401 3.691471 3.263974 3.600063 10.978086 16 C 5.555274 4.180204 4.192431 4.007731 11.111597 17 C 6.122041 5.108119 5.111427 4.807835 11.351014 18 C 6.361629 5.763082 5.466629 5.080033 11.219990 19 C 5.576833 5.237726 4.670575 5.041961 11.449576 20 C 4.686509 4.161463 3.462276 4.531245 11.492495 21 C 5.775035 4.321917 3.753615 2.410103 9.955204 22 C 7.085035 5.388694 5.041787 1.300436 8.874856 23 C 9.194624 7.251423 7.177768 2.308172 7.766695 24 C 9.301471 7.561508 7.250260 1.377886 6.863526 25 C 10.628109 8.973839 8.577751 2.459861 5.388414 26 C 11.808452 10.036617 9.746807 3.743279 4.831441 27 C 13.042241 11.338127 10.981772 4.881284 3.509004 28 C 13.212293 11.681698 11.180694 5.072600 2.595986 29 C 12.179382 10.793757 10.188022 4.224933 3.509208 30 C 10.851705 9.419273 8.846500 2.838541 4.832664 31 C 14.573347 13.090188 12.553223 6.476994 1.158039 32 H 2.151814 2.100871 3.128996 8.564063 16.167323 33 H 2.153131 3.226281 2.128804 7.334092 14.511017 34 H 5.897570 4.200287 4.476084 4.094650 11.189416 35 H 7.399850 6.846896 6.547197 5.493461 10.938875 36 H 6.015429 4.867936 4.027123 2.570922 9.722675 37 H 10.054390 8.028665 8.069312 3.351735 7.732569 38 H 11.851670 9.951794 9.798130 4.099839 5.634580 39 H 13.955108 12.179482 11.888635 5.847274 3.488696 40 H 12.497582 11.269292 10.562834 4.858258 3.489139 41 H 10.071925 8.789751 8.115137 2.463266 5.650655 42 H 3.932039 3.305299 2.070215 4.945985 12.132878 43 H 4.146369 2.796729 2.086459 5.128211 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058506 3.623005 1.516489 0.000000 15 C 4.629326 4.123033 2.682805 1.561086 0.000000 16 C 5.025304 5.057731 3.890801 2.586365 1.481424 17 C 5.716742 5.738356 4.980410 3.819991 2.454093 18 C 6.260946 5.853343 5.294527 4.365570 2.817836 19 C 5.704849 4.907170 4.481129 3.867753 2.423454 20 C 4.782378 3.852318 3.153297 2.666038 1.471742 21 C 5.471555 4.789671 2.596775 1.469708 1.577363 22 C 6.610527 6.175758 3.881267 2.616000 2.671823 23 C 8.507108 8.406369 6.082137 4.783870 4.869881 24 C 8.797270 8.378401 6.037021 4.829445 4.722912 25 C 10.196224 9.648306 7.316589 6.184801 5.963664 26 C 11.282788 10.874432 8.502469 7.332027 7.178474 27 C 12.574565 12.065847 9.706723 8.583207 8.357166 28 C 12.881161 12.164769 9.877782 8.846272 8.505147 29 C 11.952371 11.092072 8.887275 7.932183 7.518713 30 C 10.587269 9.787414 7.557491 6.560809 6.186095 31 C 14.280082 13.503410 11.240093 10.244274 9.867145 32 H 1.080355 3.137474 4.463971 4.873761 5.391514 33 H 3.152770 1.080371 2.872420 4.072044 4.445632 34 H 5.138593 5.500298 4.171081 2.766556 2.224153 35 H 7.323168 6.900794 6.326379 5.359060 3.800855 36 H 5.939365 4.879088 2.758619 2.181420 2.210488 37 H 9.279941 9.329142 7.023061 5.722464 5.843468 38 H 11.212694 10.992943 8.606617 7.387147 7.346652 39 H 13.428530 13.008438 10.625911 9.478755 9.294082 40 H 12.380993 11.369721 9.269417 8.414277 7.924150 41 H 9.909843 8.972015 6.838741 5.934315 5.485702 42 H 4.145095 2.665505 1.087020 2.177648 2.912386 43 H 3.901957 3.166175 1.093314 2.117245 3.553113 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416193 1.452916 0.000000 19 C 2.759169 2.369419 1.346171 0.000000 20 C 2.442392 2.733630 2.358304 1.332827 0.000000 21 C 2.635645 3.735166 4.064153 3.638600 2.650384 22 C 3.088376 4.139109 4.661278 4.591769 3.875062 23 C 4.716085 5.576959 6.322602 6.625201 6.135168 24 C 4.820128 5.567405 6.005922 6.185889 5.769731 25 C 6.075355 6.647411 6.897961 7.102232 6.835443 26 C 7.137154 7.689875 8.054284 8.375408 8.134575 27 C 8.345688 8.795461 9.026586 9.347214 9.197930 28 C 8.632331 8.989518 8.995087 9.218645 9.148836 29 C 7.789085 8.126922 7.985883 8.088190 8.025014 30 C 6.479344 6.917627 6.872570 6.948716 6.786172 31 C 9.998315 10.283628 10.205868 10.433561 10.432288 32 H 5.543441 6.153761 6.823825 6.424924 5.615765 33 H 5.554525 6.156388 6.029323 4.912845 3.903096 34 H 1.082996 2.110159 3.400583 3.841920 3.432891 35 H 3.304213 2.190189 1.088597 2.162452 3.331259 36 H 3.477747 4.391187 4.382878 3.706807 2.727240 37 H 5.538716 6.343059 7.178247 7.586877 7.140631 38 H 7.180118 7.801628 8.349923 8.741157 8.442070 39 H 9.202474 9.649291 9.952485 10.335090 10.190211 40 H 8.292430 8.546855 8.225978 8.240746 8.248861 41 H 5.942079 6.362194 6.168252 6.101454 5.931939 42 H 4.316175 5.255660 5.274925 4.260193 2.958749 43 H 4.670111 5.864166 6.283158 5.524258 4.197157 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101137 4.723535 3.020203 2.507349 1.401436 27 C 7.285841 5.975338 4.404333 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267558 2.792429 29 C 6.488077 5.517787 4.956004 3.765229 2.422363 30 C 5.126158 4.131383 3.775036 2.485999 1.400789 31 C 8.831460 7.726741 6.621634 5.705493 4.230376 32 H 6.296869 7.325035 9.051800 9.462773 10.891199 33 H 5.004987 6.456948 8.791582 8.601680 9.775858 34 H 2.958133 3.053642 4.256821 4.663250 6.006586 35 H 4.883067 5.287858 6.704139 6.300581 7.007327 36 H 1.085502 2.132786 4.487670 3.915028 4.949390 37 H 4.931483 3.482848 1.080120 2.213150 2.946137 38 H 6.298780 4.843968 2.718305 2.735410 2.162883 39 H 8.231347 6.870267 5.065257 4.654262 3.406317 40 H 6.949007 6.155079 5.899678 4.635166 3.406709 41 H 4.468469 3.732833 4.043504 2.677252 2.147343 42 H 2.751400 4.143584 6.476904 6.201942 7.348837 43 H 3.087880 4.117749 6.093372 6.142549 7.422069 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790620 2.428171 1.399018 0.000000 30 C 2.416025 2.790843 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437947 2.455450 3.722541 32 H 11.914573 13.233843 13.614301 12.740341 11.365423 33 H 11.060203 12.182116 12.161561 11.015154 9.765911 34 H 6.922394 8.202386 8.661294 7.960900 6.634328 35 H 8.106345 8.962571 8.855339 7.870447 6.884616 36 H 6.273936 7.337934 7.316695 6.226627 4.934839 37 H 2.908714 4.244492 5.284234 5.315815 4.317783 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147219 1.083366 42 H 8.616919 9.731628 9.749151 8.657157 7.387687 43 H 8.526331 9.742066 9.984982 9.069857 7.752572 31 32 33 34 35 31 C 0.000000 32 H 15.026641 0.000000 33 H 13.451787 4.168977 0.000000 34 H 10.057380 5.527537 6.131657 0.000000 35 H 9.979805 7.852967 7.020165 4.186051 0.000000 36 H 8.635834 6.862467 4.858617 3.969158 5.131882 37 H 6.626503 9.746340 9.768491 4.951590 7.502043 38 H 4.586213 11.769991 11.276554 6.804423 8.461669 39 H 2.674241 14.047473 13.163675 8.978541 9.868217 40 H 2.674212 13.214382 11.194964 8.584269 8.049207 41 H 4.599807 10.737204 8.879296 6.247449 6.224404 42 H 11.057748 5.194288 2.568198 4.800137 6.248935 43 H 11.347478 4.809834 3.514341 4.755707 7.300286 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627834 2.240305 0.000000 39 H 8.339363 4.694289 2.459217 0.000000 40 H 6.545344 6.338982 4.959200 4.302044 0.000000 41 H 4.125787 4.793316 4.296659 4.958208 2.482233 42 H 2.485730 7.482169 8.852161 10.702928 8.919353 43 H 3.242427 6.968729 8.564197 10.616276 9.503323 41 42 43 41 H 0.000000 42 H 6.563717 0.000000 43 H 7.116018 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637799 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425929032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000074 -0.000051 0.000034 Rot= 1.000000 0.000001 -0.000000 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3241. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3123 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3241. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2476 1740. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000026 -0.000001101 2 9 0.000000670 0.000001538 -0.000000084 3 9 0.000000680 0.000001100 0.000000788 4 8 0.000000241 0.000000948 -0.000000953 5 1 0.000000192 0.000001127 -0.000001275 6 7 0.000000358 0.000002209 0.000000958 7 7 0.000000587 0.000001760 -0.000000955 8 7 0.000000135 0.000001885 0.000000519 9 7 -0.000000183 -0.000000761 -0.000000465 10 7 -0.000000559 -0.000003855 0.000000333 11 6 -0.000000111 0.000002030 -0.000000612 12 6 0.000000540 0.000002546 0.000000504 13 6 0.000000195 0.000000784 -0.000000307 14 6 -0.000000440 0.000000980 -0.000000261 15 6 0.000000839 0.000000229 0.000000253 16 6 -0.000000471 0.000001153 -0.000000170 17 6 -0.000000046 0.000001068 0.000000197 18 6 0.000000622 0.000001423 0.000000785 19 6 -0.000000789 0.000000966 0.000001130 20 6 0.000000694 0.000001464 0.000000950 21 6 0.000000267 0.000000746 0.000000149 22 6 0.000000161 -0.000000375 -0.000000036 23 6 -0.000000115 -0.000000967 -0.000000848 24 6 -0.000000133 -0.000001193 -0.000000539 25 6 -0.000000265 -0.000001682 0.000000127 26 6 -0.000000553 -0.000001891 -0.000000428 27 6 -0.000000104 -0.000001996 -0.000000276 28 6 -0.000000482 -0.000002855 0.000000209 29 6 -0.000000461 -0.000002647 0.000000703 30 6 -0.000000295 -0.000001657 0.000000496 31 6 -0.000000631 -0.000002979 0.000000481 32 1 0.000000496 0.000002659 -0.000000844 33 1 0.000000449 0.000001986 0.000000756 34 1 0.000000115 0.000000903 -0.000000639 35 1 0.000000395 0.000000996 0.000001075 36 1 -0.000000137 0.000000189 0.000000583 37 1 -0.000000479 -0.000000744 -0.000001096 38 1 -0.000000400 -0.000002115 -0.000001418 39 1 -0.000000583 -0.000002747 -0.000000669 40 1 -0.000000421 -0.000002380 0.000001094 41 1 -0.000000249 -0.000001423 0.000000509 42 1 0.000000111 0.000000982 0.000000487 43 1 0.000000203 0.000000571 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000728 RMS 0.000000191 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 69 83 84 86 87 88 94 102 108 111 122 123 124 131 132 134 135 136 137 147 DE= 4.27D-11 DEPred=-1.41D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00013 0.00179 0.00239 0.00274 0.00737 Eigenvalues --- 0.00843 0.01213 0.01486 0.01610 0.01652 Eigenvalues --- 0.01770 0.01836 0.01870 0.01976 0.02033 Eigenvalues --- 0.02058 0.02095 0.02106 0.02148 0.02151 Eigenvalues --- 0.02175 0.02201 0.02213 0.02252 0.02313 Eigenvalues --- 0.02470 0.02524 0.02565 0.02746 0.03133 Eigenvalues --- 0.03244 0.03662 0.03976 0.04891 0.05064 Eigenvalues --- 0.05525 0.05740 0.05955 0.06636 0.06961 Eigenvalues --- 0.07280 0.07605 0.08972 0.09892 0.11361 Eigenvalues --- 0.11954 0.12814 0.13591 0.14217 0.14914 Eigenvalues --- 0.15244 0.15540 0.15856 0.15978 0.15988 Eigenvalues --- 0.16201 0.17061 0.17423 0.18749 0.20611 Eigenvalues --- 0.20846 0.21829 0.22261 0.22656 0.22860 Eigenvalues --- 0.23261 0.23761 0.24005 0.24582 0.24682 Eigenvalues --- 0.25132 0.25393 0.26892 0.27516 0.28104 Eigenvalues --- 0.29454 0.29721 0.30358 0.31529 0.31962 Eigenvalues --- 0.32718 0.32776 0.34126 0.34348 0.34679 Eigenvalues --- 0.34874 0.34951 0.35217 0.35361 0.35420 Eigenvalues --- 0.35438 0.35513 0.35703 0.35829 0.35957 Eigenvalues --- 0.36233 0.36433 0.37318 0.39704 0.41383 Eigenvalues --- 0.42643 0.42769 0.45491 0.45880 0.46161 Eigenvalues --- 0.46852 0.47500 0.48071 0.49013 0.49751 Eigenvalues --- 0.49981 0.51240 0.51673 0.52729 0.53357 Eigenvalues --- 0.54327 0.54866 0.56493 0.59252 0.60103 Eigenvalues --- 0.62787 0.66729 1.29131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.20370779D-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=F Rises=F RFO-DIIS coefs: 0.98001 0.01999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53399 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79948 0.00000 0.00000 0.00001 0.00001 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74561 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 -0.00000 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1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92404 -0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 0.00000 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2.08747 0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 -0.00000 -0.00000 3.14169 A77 3.14164 0.00000 -0.00000 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0.00003 3.06602 D55 -2.48522 0.00000 0.00000 0.00003 0.00003 -2.48519 D56 0.51964 -0.00000 0.00000 0.00002 0.00002 0.51966 D57 1.22826 0.00000 0.00000 0.00005 0.00005 1.22831 D58 -2.05007 -0.00000 0.00000 0.00004 0.00004 -2.05003 D59 -0.20681 -0.00000 0.00000 0.00001 0.00001 -0.20680 D60 -2.55870 0.00000 0.00000 0.00001 0.00001 -2.55868 D61 2.32188 -0.00000 -0.00000 -0.00001 -0.00001 2.32188 D62 -0.03001 0.00000 -0.00000 -0.00001 -0.00001 -0.03001 D63 3.13388 -0.00000 -0.00000 0.00000 0.00000 3.13388 D64 -0.21012 -0.00000 0.00000 0.00001 0.00001 -0.21012 D65 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 0.00000 0.00000 2.91626 D67 -2.83404 0.00000 0.00000 0.00001 0.00001 -2.83403 D68 0.50736 0.00000 0.00000 0.00002 0.00002 0.50738 D69 0.50584 0.00000 0.00000 0.00001 0.00001 0.50585 D70 -2.43594 0.00000 0.00000 0.00001 0.00001 -2.43593 D71 -0.27010 -0.00000 -0.00000 -0.00001 -0.00001 -0.27011 D72 2.65668 -0.00000 -0.00000 -0.00001 -0.00001 2.65667 D73 2.74737 -0.00000 -0.00000 -0.00002 -0.00002 2.74735 D74 -0.25195 0.00000 -0.00000 -0.00001 -0.00001 -0.25195 D75 -0.11179 0.00000 -0.00000 0.00001 0.00001 -0.11178 D76 3.01654 0.00000 0.00000 0.00001 0.00001 3.01655 D77 1.20785 -0.00000 -0.00000 -0.00000 -0.00000 1.20785 D78 -1.94700 0.00000 -0.00000 0.00000 0.00000 -1.94700 D79 -2.72920 -0.00000 -0.00000 0.00000 0.00000 -2.72920 D80 0.39913 0.00000 -0.00000 0.00001 0.00001 0.39913 D81 0.00798 -0.00000 0.00000 0.00000 0.00000 0.00798 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13312 0.00000 0.00000 0.00001 0.00001 -3.13311 D84 0.00277 0.00000 0.00000 0.00000 0.00001 0.00278 D85 -3.06498 -0.00000 0.00000 0.00001 0.00001 -3.06497 D86 0.07795 0.00000 0.00000 0.00001 0.00001 0.07796 D87 0.08256 0.00000 0.00000 0.00001 0.00001 0.08257 D88 -3.05770 0.00000 0.00000 0.00002 0.00002 -3.05769 D89 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D90 0.01117 0.00000 0.00000 0.00000 0.00000 0.01118 D91 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D100 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.578114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649414 5.299944 7.298001 2 9 0 -1.111992 7.918958 3.843919 3 9 0 3.887992 9.620495 3.884590 4 8 0 3.115866 5.624281 4.903879 5 1 0 3.257170 5.387583 3.965596 6 7 0 5.254052 7.458869 0.949409 7 7 0 4.347837 6.054547 2.457128 8 7 0 4.950356 7.089376 3.081316 9 7 0 2.054748 7.542583 8.479396 10 7 0 -0.391111 9.414555 15.446011 11 6 0 4.553215 6.322042 1.180075 12 6 0 5.482179 7.915843 2.169058 13 6 0 4.939618 7.173880 4.533773 14 6 0 3.540232 6.926829 5.063324 15 6 0 2.419411 8.004962 4.927825 16 6 0 1.063703 7.508200 4.596302 17 6 0 0.116907 8.358438 4.155740 18 6 0 0.344825 9.789821 4.256577 19 6 0 1.632293 10.179295 4.202688 20 6 0 2.658041 9.344000 4.365630 21 6 0 3.076234 7.577527 6.296751 22 6 0 2.297402 6.917383 7.365225 23 6 0 1.011325 5.521748 8.873286 24 6 0 1.324780 6.764746 9.351570 25 6 0 0.953791 7.318429 10.667675 26 6 0 0.291665 6.537815 11.624888 27 6 0 -0.057421 7.072031 12.854811 28 6 0 0.257862 8.405335 13.143958 29 6 0 0.922141 9.194921 12.199215 30 6 0 1.265568 8.649962 10.971028 31 6 0 -0.101656 8.964307 14.419099 32 1 0 4.184421 5.675244 0.397253 33 1 0 6.010488 8.819340 2.436989 34 1 0 0.834949 6.457408 4.724313 35 1 0 -0.487079 10.425587 4.554534 36 1 0 3.703379 8.371775 6.689399 37 1 0 0.448448 4.732491 9.349629 38 1 0 0.048443 5.501971 11.415259 39 1 0 -0.569364 6.464450 13.592348 40 1 0 1.163953 10.226353 12.429909 41 1 0 1.779481 9.252075 10.231410 42 1 0 5.326225 8.148737 4.819782 43 1 0 5.585209 6.391865 4.942432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139580 0.000000 3 F 5.943885 5.281735 0.000000 4 O 2.826216 4.925834 4.195814 0.000000 5 H 3.701011 5.050964 4.280425 0.977941 0.000000 6 N 7.613081 7.008308 3.892818 4.855449 4.168350 7 N 5.593296 5.933713 3.868474 2.772990 1.977339 8 N 5.646124 6.166185 2.860145 2.972136 2.558306 9 N 2.566987 5.626504 5.365701 4.194065 5.144340 10 N 9.353279 11.720282 12.329622 11.738893 12.701432 11 C 6.848778 6.460710 4.317026 4.052105 3.211241 12 C 6.916580 6.803548 2.896605 4.281349 3.817108 13 C 4.688073 6.136205 2.741037 2.421632 2.518791 14 C 3.348989 4.910647 2.960775 1.379181 1.911650 15 C 3.678010 3.695004 2.419714 2.480578 2.911769 16 C 3.538168 2.338472 3.597907 2.802700 3.115463 17 C 4.645080 1.341852 3.985899 4.126630 4.327052 18 C 5.577742 2.406809 3.566662 5.044738 5.286409 19 C 5.778350 3.573365 2.345554 4.841571 5.065268 20 C 5.096128 4.063997 1.349307 3.786242 4.021469 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743708 5.002670 4.685255 2.898313 3.849535 23 C 1.714024 5.962351 7.068383 4.493974 5.398819 24 C 2.543262 6.132233 6.679313 4.928550 5.885527 25 C 3.989095 7.154841 7.740755 6.384830 7.345175 26 C 4.700825 8.026287 9.074618 7.347286 8.293491 27 C 6.077147 9.111838 10.125503 8.682341 9.635457 28 C 6.764250 9.412958 10.019498 9.154307 10.116570 29 C 6.302513 8.693489 8.838007 8.413312 9.366998 30 C 4.986090 7.548698 7.618179 7.027706 7.980331 31 C 8.197795 10.674642 11.283783 10.585256 11.547744 32 H 7.361212 6.705651 5.273936 4.631856 3.698056 33 H 7.418527 7.315727 2.691168 4.967170 4.657719 34 H 2.937167 2.588784 4.475638 2.434939 2.754512 35 H 6.193823 2.679306 4.498694 6.012969 6.304580 36 H 3.745039 5.611559 3.075766 3.328960 4.064924 37 H 2.444074 6.549915 8.098746 5.260713 6.107854 38 H 4.422187 8.032038 9.402944 7.198758 8.112121 39 H 6.774796 9.871267 11.138636 9.475036 10.415199 40 H 7.130334 9.177321 8.989434 9.034941 9.971953 41 H 4.923530 7.137077 6.698035 6.582507 7.508548 42 H 5.270307 6.515807 2.260347 3.356432 3.554517 43 H 4.715027 6.956381 3.797844 2.586180 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181886 6.613639 6.142411 0.000000 10 N 15.679414 14.228786 13.668335 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411908 12 C 1.322275 2.198669 1.340933 7.190757 14.595176 13 C 3.609399 2.432194 1.454953 4.901668 12.349664 14 C 4.488267 2.864500 2.437873 3.775628 11.377364 15 C 4.915405 3.691516 3.263982 3.600060 10.978078 16 C 5.555294 4.180276 4.192454 4.007714 11.111564 17 C 6.122094 5.108225 5.111471 4.807790 11.350933 18 C 6.361698 5.763192 5.466677 5.079972 11.219887 19 C 5.576887 5.237814 4.670612 5.041919 11.449511 20 C 4.686530 4.161526 3.462297 4.531240 11.492482 21 C 5.775036 4.321938 3.753618 2.410103 9.955205 22 C 7.085032 5.388709 5.041788 1.300436 8.874856 23 C 9.194618 7.251432 7.177767 2.308172 7.766691 24 C 9.301468 7.561520 7.250260 1.377886 6.863525 25 C 10.628108 8.973853 8.577753 2.459861 5.388413 26 C 11.808449 10.036627 9.746806 3.743279 4.831438 27 C 13.042239 11.338139 10.981773 4.881284 3.509000 28 C 13.212295 11.681713 11.180698 5.072600 2.595985 29 C 12.179387 10.793776 10.188028 4.224934 3.509210 30 C 10.851708 9.419292 8.846505 2.838543 4.832665 31 C 14.573350 13.090205 12.553227 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167345 33 H 2.153131 3.226282 2.128805 7.334076 14.511009 34 H 5.897567 4.200334 4.476093 4.094651 11.189403 35 H 7.399927 6.847008 6.547242 5.493372 10.938723 36 H 6.015436 4.867955 4.027128 2.570921 9.722679 37 H 10.054385 8.028675 8.069314 3.351734 7.732558 38 H 11.851660 9.951796 9.798123 4.099836 5.634579 39 H 13.955105 12.179492 11.888635 5.847274 3.488690 40 H 12.497590 11.269315 10.562843 4.858260 3.489142 41 H 10.071930 8.789773 8.115144 2.463268 5.650657 42 H 3.932037 3.305300 2.070214 4.945984 12.132888 43 H 4.146371 2.796714 2.086459 5.128199 12.457055 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622994 1.516489 0.000000 15 C 4.629360 4.123020 2.682800 1.561080 0.000000 16 C 5.025363 5.057729 3.890809 2.586368 1.481426 17 C 5.716845 5.738375 4.980424 3.819995 2.454095 18 C 6.261062 5.853370 5.294535 4.365568 2.817836 19 C 5.704942 4.907187 4.481131 3.867746 2.423448 20 C 4.782434 3.852314 3.153298 2.666037 1.471744 21 C 5.471571 4.789664 2.596771 1.469709 1.577363 22 C 6.610537 6.175750 3.881264 2.616002 2.671822 23 C 8.507112 8.406361 6.082137 4.783872 4.869879 24 C 8.797278 8.378394 6.037020 4.829447 4.722909 25 C 10.196234 9.648301 7.316588 6.184803 5.963661 26 C 11.282795 10.874425 8.502466 7.332028 7.178472 27 C 12.574574 12.065841 9.706721 8.583208 8.357162 28 C 12.881174 12.164766 9.877782 8.846275 8.505141 29 C 11.952387 11.092071 8.887278 7.932187 7.518705 30 C 10.587285 9.787412 7.557494 6.560812 6.186088 31 C 14.280096 13.503408 11.240095 10.244277 9.867138 32 H 1.080355 3.137476 4.463971 4.873773 5.391562 33 H 3.152772 1.080371 2.872422 4.072026 4.445594 34 H 5.138623 5.500284 4.171084 2.766558 2.224155 35 H 7.323293 6.900823 6.326379 5.359049 3.800849 36 H 5.939383 4.879087 2.758615 2.181423 2.210490 37 H 9.279945 9.329136 7.023065 5.722469 5.843467 38 H 11.212693 10.992931 8.606609 7.387144 7.346650 39 H 13.428537 13.008431 10.625909 9.478757 9.294079 40 H 12.381014 11.369723 9.269423 8.414282 7.924141 41 H 9.909862 8.972013 6.838744 5.934318 5.485692 42 H 4.145096 2.665502 1.087020 2.177647 2.912373 43 H 3.901950 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638580 2.650385 22 C 3.088367 4.139080 4.661238 4.591740 3.875061 23 C 4.716071 5.576920 6.322553 6.625167 6.135165 24 C 4.820110 5.567356 6.005859 6.185846 5.769725 25 C 6.075333 6.647352 6.897884 7.102182 6.835436 26 C 7.137135 7.689822 8.054214 8.375363 8.134570 27 C 8.345666 8.795401 9.026506 9.347163 9.197922 28 C 8.632302 8.989445 8.994993 9.218585 9.148824 29 C 7.789053 8.126844 7.985781 8.088124 8.025000 30 C 6.479314 6.917555 6.872474 6.948653 6.786159 31 C 9.998283 10.283550 10.205767 10.433496 10.432274 32 H 5.543522 6.153895 6.823974 6.425042 5.615838 33 H 5.554494 6.156365 6.029301 4.912816 3.903053 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391171 4.382849 3.706785 2.727243 37 H 5.538701 6.343019 7.178196 7.586841 7.140627 38 H 7.180104 7.801584 8.349864 8.741117 8.442065 39 H 9.202454 9.649235 9.952410 10.335042 10.190205 40 H 8.292394 8.546770 8.225867 8.240675 8.248845 41 H 5.942043 6.362115 6.168147 6.101385 5.931922 42 H 4.316170 5.255656 5.274913 4.260177 2.958736 43 H 4.670121 5.864181 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101136 4.723534 3.020201 2.507348 1.401436 27 C 7.285840 5.975338 4.404332 3.778571 2.422153 28 C 7.450686 6.306146 5.207823 4.267558 2.792428 29 C 6.488078 5.517788 4.956002 3.765229 2.422362 30 C 5.126158 4.131384 3.775035 2.485999 1.400789 31 C 8.831460 7.726741 6.621630 5.705492 4.230374 32 H 6.296891 7.325052 9.051809 9.462788 10.891217 33 H 5.004968 6.456931 8.791567 8.601665 9.775843 34 H 2.958139 3.053647 4.256823 4.663250 6.006583 35 H 4.883028 5.287798 6.704064 6.300488 7.007214 36 H 1.085502 2.132785 4.487669 3.915026 4.949390 37 H 4.931485 3.482849 1.080120 2.213148 2.946132 38 H 6.298776 4.843964 2.718301 2.735407 2.162881 39 H 8.231346 6.870266 5.065255 4.654262 3.406316 40 H 6.949009 6.155081 5.899676 4.635165 3.406708 41 H 4.468470 3.732834 4.043502 2.677252 2.147343 42 H 2.751396 4.143583 6.476907 6.201943 7.348840 43 H 3.087868 4.117739 6.093368 6.142540 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914586 13.233858 13.614322 12.740365 11.365447 33 H 11.060188 12.182102 12.161549 11.015143 9.765899 34 H 6.922395 8.202383 8.661285 7.960888 6.634318 35 H 8.106239 8.962452 8.855200 7.870298 6.884477 36 H 6.273934 7.337933 7.316696 6.226631 4.934842 37 H 2.908708 4.244485 5.284225 5.315807 4.317777 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616921 9.731631 9.749156 8.657164 7.387692 43 H 8.526319 9.742055 9.984974 9.069852 7.752566 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451776 4.168979 0.000000 34 H 10.057368 5.527585 6.131621 0.000000 35 H 9.979657 7.853131 7.020142 4.186052 0.000000 36 H 8.635836 6.862491 4.858606 3.969164 5.131835 37 H 6.626493 9.746349 9.768480 4.951592 7.501966 38 H 4.586214 11.769997 11.276536 6.804426 8.461580 39 H 2.674239 14.047486 13.163662 8.978540 9.868104 40 H 2.674211 13.214411 11.194956 8.584253 8.049046 41 H 4.599807 10.737230 8.879284 6.247434 6.224255 42 H 11.057755 5.194290 2.568195 4.800133 6.248912 43 H 11.347472 4.809824 3.514361 4.755717 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627828 2.240298 0.000000 39 H 8.339360 4.694283 2.459221 0.000000 40 H 6.545350 6.338974 4.959200 4.302043 0.000000 41 H 4.125792 4.793311 4.296659 4.958208 2.482235 42 H 2.485728 7.482176 8.852157 10.702930 8.919363 43 H 3.242409 6.968732 8.564181 10.616265 9.503321 41 42 43 41 H 0.000000 42 H 6.563724 0.000000 43 H 7.116014 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425082443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000028 0.000014 -0.000008 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1921. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1689 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2476 1740. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 -0.000000100 -0.000000904 2 9 0.000000204 0.000001391 -0.000000076 3 9 0.000000301 0.000001112 0.000001032 4 8 0.000000088 0.000001070 -0.000000612 5 1 0.000000191 0.000001242 -0.000000973 6 7 0.000000454 0.000002386 -0.000000053 7 7 0.000000240 0.000002054 -0.000000499 8 7 0.000000307 0.000001254 -0.000000141 9 7 -0.000000049 -0.000000782 -0.000000019 10 7 -0.000000569 -0.000003592 0.000000602 11 6 0.000000622 0.000002661 -0.000000239 12 6 0.000000186 0.000002057 0.000000408 13 6 0.000000084 0.000000971 0.000000010 14 6 0.000000215 0.000000393 -0.000000096 15 6 0.000000088 0.000001203 0.000000251 16 6 0.000000218 0.000000935 -0.000000202 17 6 0.000000382 0.000001416 0.000000171 18 6 -0.000000024 0.000000957 0.000000811 19 6 0.000000266 0.000001529 0.000001071 20 6 0.000000409 0.000000731 0.000000851 21 6 0.000000024 0.000000241 0.000000091 22 6 -0.000000110 -0.000000282 -0.000000316 23 6 -0.000000273 -0.000000806 -0.000000966 24 6 -0.000000204 -0.000001012 -0.000000451 25 6 -0.000000260 -0.000001593 -0.000000214 26 6 -0.000000391 -0.000001972 -0.000000555 27 6 -0.000000480 -0.000002756 -0.000000525 28 6 -0.000000409 -0.000002499 0.000000192 29 6 -0.000000301 -0.000002249 0.000000504 30 6 -0.000000292 -0.000001710 0.000000350 31 6 -0.000000648 -0.000003218 0.000000596 32 1 0.000000450 0.000002777 -0.000000682 33 1 0.000000475 0.000001829 0.000000763 34 1 0.000000117 0.000001025 -0.000000619 35 1 0.000000299 0.000001094 0.000001011 36 1 -0.000000041 0.000000073 0.000000414 37 1 -0.000000220 -0.000001003 -0.000001429 38 1 -0.000000422 -0.000001887 -0.000001033 39 1 -0.000000565 -0.000002824 -0.000000658 40 1 -0.000000360 -0.000002350 0.000001088 41 1 -0.000000263 -0.000001489 0.000000757 42 1 0.000000188 0.000000948 0.000000488 43 1 0.000000081 0.000000776 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000079 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 148 DE= -7.37D-11 DEPred=-5.58D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00013 0.00188 0.00238 0.00277 0.00750 Eigenvalues --- 0.00832 0.01222 0.01475 0.01568 0.01660 Eigenvalues --- 0.01783 0.01831 0.01877 0.01982 0.02015 Eigenvalues --- 0.02061 0.02090 0.02116 0.02150 0.02161 Eigenvalues --- 0.02173 0.02202 0.02211 0.02249 0.02293 Eigenvalues --- 0.02476 0.02524 0.02544 0.02771 0.03038 Eigenvalues --- 0.03371 0.03499 0.03939 0.04917 0.05138 Eigenvalues --- 0.05512 0.05708 0.06309 0.06690 0.06900 Eigenvalues --- 0.07191 0.07503 0.08989 0.10135 0.11324 Eigenvalues --- 0.11935 0.12839 0.13614 0.14593 0.14887 Eigenvalues --- 0.15359 0.15641 0.15880 0.15981 0.16003 Eigenvalues --- 0.16194 0.17222 0.17669 0.18799 0.20606 Eigenvalues --- 0.20943 0.21807 0.22349 0.22705 0.22818 Eigenvalues --- 0.23369 0.23749 0.23998 0.24530 0.24667 Eigenvalues --- 0.25214 0.25375 0.26794 0.27799 0.28123 Eigenvalues --- 0.29076 0.29785 0.30101 0.31508 0.31844 Eigenvalues --- 0.32715 0.33052 0.34205 0.34478 0.34687 Eigenvalues --- 0.34867 0.35013 0.35220 0.35356 0.35416 Eigenvalues --- 0.35425 0.35491 0.35714 0.35814 0.35974 Eigenvalues --- 0.36221 0.36478 0.37166 0.39466 0.41452 Eigenvalues --- 0.42592 0.43125 0.45662 0.45727 0.46246 Eigenvalues --- 0.46693 0.47568 0.48093 0.48754 0.49559 Eigenvalues --- 0.50269 0.51431 0.51761 0.52732 0.53131 Eigenvalues --- 0.54294 0.55223 0.56871 0.59206 0.60868 Eigenvalues --- 0.62874 0.67012 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.22086468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26978662D-04 Quartic linear search produced a step of -0.08657. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 -0.00000 0.00000 -0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 -0.00000 -0.00000 -0.00000 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2.08531 0.00000 0.00000 -0.00000 -0.00000 2.08531 A44 2.18386 0.00000 -0.00000 -0.00000 -0.00000 2.18386 A45 2.03210 -0.00000 -0.00000 0.00000 0.00000 2.03210 A46 2.12828 0.00000 0.00000 0.00000 0.00000 2.12828 A47 1.93502 -0.00000 -0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 0.00000 -0.00000 -0.00000 1.94959 A49 1.99285 -0.00000 -0.00000 0.00000 0.00000 1.99285 A50 2.19238 0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.09990 -0.00000 -0.00000 0.00000 0.00000 2.09990 A54 2.25114 0.00000 0.00000 -0.00000 -0.00000 2.25114 A55 1.99648 -0.00000 -0.00000 0.00000 0.00000 1.99648 A56 2.07837 0.00000 -0.00000 0.00000 0.00000 2.07837 A57 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A58 2.11660 0.00000 0.00000 -0.00000 -0.00000 2.11660 A59 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -2.98056 D22 1.22566 0.00000 0.00000 0.00001 0.00001 1.22567 D23 2.30626 0.00000 0.00000 0.00001 0.00001 2.30627 D24 0.15292 0.00000 0.00000 0.00001 0.00001 0.15293 D25 -1.92404 0.00000 0.00000 0.00001 0.00001 -1.92403 D26 -0.00562 -0.00000 -0.00000 0.00000 0.00000 -0.00562 D27 -3.13540 -0.00000 0.00000 0.00000 0.00000 -3.13540 D28 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D29 -3.13791 0.00000 -0.00000 0.00000 0.00000 -3.13791 D30 1.20809 0.00000 0.00000 -0.00000 -0.00000 1.20809 D31 -1.29144 0.00000 0.00000 -0.00000 -0.00000 -1.29144 D32 -2.59554 0.00000 0.00000 -0.00000 -0.00000 -2.59554 D33 -2.96605 0.00000 0.00000 -0.00000 -0.00000 -2.96605 D34 0.81761 0.00000 0.00000 -0.00000 -0.00000 0.81760 D35 -0.48650 0.00000 0.00000 -0.00000 -0.00000 -0.48650 D36 -0.86381 -0.00000 0.00000 -0.00000 -0.00000 -0.86381 D37 2.91985 -0.00000 0.00000 -0.00000 -0.00000 2.91985 D38 1.61574 -0.00000 0.00000 -0.00000 -0.00000 1.61574 D39 -0.03982 -0.00000 -0.00000 -0.00000 -0.00000 -0.03983 D40 -2.56006 -0.00000 -0.00000 0.00000 0.00000 -2.56006 D41 2.45084 -0.00000 -0.00000 0.00000 0.00000 2.45084 D42 -0.06940 0.00000 -0.00000 0.00000 0.00000 -0.06939 D43 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66964 0.00000 0.00000 0.00000 0.00000 2.66964 D45 -2.39757 -0.00000 0.00000 0.00000 0.00000 -2.39756 D46 0.19800 -0.00000 -0.00000 0.00000 0.00000 0.19800 D47 -2.86957 0.00000 0.00000 -0.00000 -0.00000 -2.86957 D48 0.28713 0.00000 0.00000 -0.00000 -0.00000 0.28713 D49 -0.28055 -0.00000 0.00000 -0.00000 -0.00000 -0.28055 D50 2.87615 -0.00000 0.00000 -0.00000 -0.00000 2.87615 D51 2.30013 -0.00000 0.00000 -0.00000 -0.00000 2.30013 D52 -0.82636 -0.00000 0.00000 -0.00000 -0.00000 -0.82636 D53 0.06117 0.00000 -0.00000 0.00001 0.00000 0.06118 D54 3.06602 -0.00000 -0.00000 0.00000 0.00000 3.06602 D55 -2.48519 0.00000 -0.00000 0.00001 0.00000 -2.48518 D56 0.51966 0.00000 -0.00000 0.00001 0.00000 0.51966 D57 1.22831 -0.00000 -0.00000 0.00001 0.00000 1.22831 D58 -2.05003 -0.00000 -0.00000 0.00001 0.00000 -2.05003 D59 -0.20680 0.00000 -0.00000 0.00000 -0.00000 -0.20680 D60 -2.55868 0.00000 -0.00000 0.00000 0.00000 -2.55868 D61 2.32188 0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13388 0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21012 0.00000 -0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 -0.00000 0.00000 0.00000 -0.02292 D66 2.91626 0.00000 -0.00000 0.00000 0.00000 2.91627 D67 -2.83403 -0.00000 -0.00000 0.00000 -0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 0.00000 -0.00000 0.50738 D69 0.50585 0.00000 -0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 0.00000 -0.00000 0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 0.00000 0.00000 -0.27011 D72 2.65667 -0.00000 0.00000 0.00000 0.00000 2.65667 D73 2.74735 -0.00000 0.00000 -0.00001 -0.00000 2.74734 D74 -0.25195 -0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11178 0.00000 -0.00000 -0.00000 -0.00000 -0.11178 D76 3.01655 -0.00000 -0.00000 -0.00000 -0.00000 3.01655 D77 1.20785 0.00000 0.00000 -0.00000 -0.00000 1.20785 D78 -1.94700 0.00000 -0.00000 -0.00000 -0.00000 -1.94700 D79 -2.72920 0.00000 -0.00000 -0.00000 -0.00000 -2.72920 D80 0.39913 -0.00000 -0.00000 -0.00000 -0.00000 0.39913 D81 0.00798 0.00000 -0.00000 0.00000 0.00000 0.00798 D82 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13311 -0.00000 -0.00000 0.00001 0.00001 -3.13310 D84 0.00278 -0.00000 -0.00000 0.00001 0.00001 0.00279 D85 -3.06497 -0.00000 -0.00000 0.00008 0.00008 -3.06488 D86 0.07796 0.00000 -0.00000 0.00008 0.00008 0.07805 D87 0.08257 0.00000 -0.00000 0.00009 0.00009 0.08266 D88 -3.05769 0.00000 -0.00000 0.00009 0.00009 -3.05760 D89 -3.13571 0.00000 -0.00000 0.00001 0.00001 -3.13570 D90 0.01118 -0.00000 -0.00000 0.00001 0.00001 0.01119 D91 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D92 -3.13175 -0.00000 0.00000 0.00001 0.00001 -3.13174 D93 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13912 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 -0.00000 -0.00001 -0.00001 3.13405 D100 -0.00500 0.00000 0.00000 -0.00001 -0.00001 -0.00501 D101 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D103 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.179141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649392 5.299949 7.297994 2 9 0 -1.111987 7.919004 3.843921 3 9 0 3.888014 9.620484 3.884592 4 8 0 3.115847 5.624279 4.903873 5 1 0 3.257147 5.387583 3.965589 6 7 0 5.254066 7.458857 0.949411 7 7 0 4.347818 6.054546 2.457121 8 7 0 4.950356 7.089361 3.081316 9 7 0 2.054751 7.542579 8.479398 10 7 0 -0.391122 9.414553 15.446007 11 6 0 4.553207 6.322042 1.180070 12 6 0 5.482198 7.915822 2.169062 13 6 0 4.939615 7.173860 4.533774 14 6 0 3.540227 6.926821 5.063322 15 6 0 2.419416 8.004967 4.927827 16 6 0 1.063703 7.508220 4.596302 17 6 0 0.116917 8.358470 4.155743 18 6 0 0.344849 9.789850 4.256585 19 6 0 1.632322 10.179310 4.202698 20 6 0 2.658060 9.344003 4.365635 21 6 0 3.076234 7.577520 6.296751 22 6 0 2.297396 6.917380 7.365223 23 6 0 1.011306 5.521753 8.873280 24 6 0 1.324776 6.764746 9.351569 25 6 0 0.953790 7.318426 10.667676 26 6 0 0.291745 6.537785 11.624921 27 6 0 -0.057344 7.072000 12.854844 28 6 0 0.257856 8.405331 13.143957 29 6 0 0.922058 9.194944 12.199182 30 6 0 1.265488 8.649986 10.970996 31 6 0 -0.101665 8.964303 14.419098 32 1 0 4.184403 5.675254 0.397244 33 1 0 6.010526 8.819305 2.436999 34 1 0 0.834937 6.457430 4.724308 35 1 0 -0.487048 10.425624 4.554544 36 1 0 3.703387 8.371761 6.689402 37 1 0 0.448413 4.732505 9.349617 38 1 0 0.048593 5.501918 11.415321 39 1 0 -0.569225 6.464398 13.592407 40 1 0 1.163807 10.226397 12.429850 41 1 0 1.779341 9.252119 10.231353 42 1 0 5.326232 8.148713 4.819785 43 1 0 5.585198 6.391839 4.942432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139580 0.000000 3 F 5.943885 5.281732 0.000000 4 O 2.826215 4.925835 4.195811 0.000000 5 H 3.701010 5.050963 4.280421 0.977941 0.000000 6 N 7.613085 7.008321 3.892817 4.855454 4.168356 7 N 5.593297 5.933708 3.868463 2.772991 1.977341 8 N 5.646126 6.166189 2.860141 2.972138 2.558309 9 N 2.566987 5.626506 5.365704 4.194064 5.144340 10 N 9.353277 11.720270 12.329629 11.738893 12.701431 11 C 6.848781 6.460713 4.317017 4.052109 3.211245 12 C 6.916584 6.803561 2.896608 4.281353 3.817113 13 C 4.688073 6.136206 2.741035 2.421633 2.518793 14 C 3.348989 4.910648 2.960774 1.379180 1.911650 15 C 3.678009 3.695004 2.419714 2.480578 2.911768 16 C 3.538168 2.338472 3.597905 2.802701 3.115461 17 C 4.645080 1.341853 3.985897 4.126631 4.327051 18 C 5.577742 2.406809 3.566662 5.044739 5.286408 19 C 5.778349 3.573365 2.345554 4.841570 5.065266 20 C 5.096127 4.063996 1.349307 3.786241 4.021467 21 C 2.868048 4.865613 3.263617 2.399339 3.203571 22 C 1.743707 5.002671 4.685256 2.898313 3.849534 23 C 1.714024 5.962352 7.068384 4.493973 5.398818 24 C 2.543261 6.132236 6.679316 4.928549 5.885526 25 C 3.989094 7.154842 7.740760 6.384829 7.345174 26 C 4.700824 8.026344 9.074628 7.347280 8.293488 27 C 6.077146 9.111883 10.125514 8.682337 9.635454 28 C 6.764248 9.412951 10.019505 9.154307 10.116570 29 C 6.302511 8.693431 8.838008 8.413316 9.367000 30 C 4.986088 7.548637 7.618178 7.027710 7.980332 31 C 8.197794 10.674632 11.283790 10.585256 11.547744 32 H 7.361214 6.705650 5.273925 4.631859 3.698059 33 H 7.418533 7.315748 2.691184 4.967175 4.657725 34 H 2.937168 2.588783 4.475635 2.434940 2.754510 35 H 6.193823 2.679306 4.498694 6.012970 6.304579 36 H 3.745039 5.611558 3.075769 3.328960 4.064923 37 H 2.444075 6.549910 8.098747 5.260713 6.107854 38 H 4.422186 8.032145 9.402958 7.198748 8.112114 39 H 6.774794 9.871345 11.138650 9.475029 10.415194 40 H 7.130333 9.177227 8.989431 9.034948 9.971956 41 H 4.923529 7.136965 6.698028 6.582516 7.508552 42 H 5.270306 6.515807 2.260347 3.356433 3.554518 43 H 4.715026 6.956382 3.797843 2.586180 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613638 6.142412 0.000000 10 N 15.679420 14.228786 13.668340 7.617102 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411910 12 C 1.322275 2.198669 1.340933 7.190760 14.595183 13 C 3.609399 2.432195 1.454953 4.901667 12.349668 14 C 4.488271 2.864498 2.437875 3.775628 11.377367 15 C 4.915412 3.691512 3.263985 3.600060 10.978077 16 C 5.555303 4.180272 4.192457 4.007716 11.111559 17 C 6.122105 5.108219 5.111474 4.807792 11.350924 18 C 6.361709 5.763186 5.466680 5.079974 11.219878 19 C 5.576896 5.237808 4.670614 5.041920 11.449506 20 C 4.686535 4.161518 3.462298 4.531242 11.492482 21 C 5.775039 4.321936 3.753619 2.410103 9.955207 22 C 7.085037 5.388708 5.041789 1.300436 8.874857 23 C 9.194623 7.251432 7.177768 2.308172 7.766688 24 C 9.301472 7.561519 7.250261 1.377886 6.863524 25 C 10.628112 8.973852 8.577754 2.459862 5.388413 26 C 11.808451 10.036623 9.746798 3.743276 4.831439 27 C 13.042242 11.338135 10.981767 4.881283 3.509001 28 C 13.212300 11.681713 11.180701 5.072601 2.595985 29 C 12.179394 10.793779 10.188039 4.224938 3.509209 30 C 10.851715 9.419296 8.846517 2.838547 4.832664 31 C 14.573356 13.090205 12.553232 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167346 33 H 2.153131 3.226282 2.128805 7.334083 14.511021 34 H 5.897576 4.200331 4.476096 4.094654 11.189399 35 H 7.399938 6.847001 6.547245 5.493375 10.938713 36 H 6.015438 4.867953 4.027128 2.570920 9.722683 37 H 10.054390 8.028677 8.069316 3.351734 7.732553 38 H 11.851659 9.951787 9.798107 4.099831 5.634580 39 H 13.955107 12.179486 11.888624 5.847272 3.488692 40 H 12.497600 11.269321 10.562862 4.858265 3.489140 41 H 10.071940 8.789780 8.115165 2.463276 5.650656 42 H 3.932036 3.305300 2.070214 4.945983 12.132893 43 H 4.146371 2.796720 2.086459 5.128195 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622998 1.516489 0.000000 15 C 4.629360 4.123029 2.682800 1.561081 0.000000 16 C 5.025364 5.057739 3.890810 2.586368 1.481427 17 C 5.716847 5.738387 4.980424 3.819996 2.454095 18 C 6.261062 5.853382 5.294535 4.365569 2.817836 19 C 5.704942 4.907199 4.481130 3.867746 2.423448 20 C 4.782431 3.852322 3.153297 2.666037 1.471743 21 C 5.471571 4.789669 2.596771 1.469709 1.577363 22 C 6.610539 6.175754 3.881264 2.616002 2.671822 23 C 8.507114 8.406365 6.082137 4.783872 4.869879 24 C 8.797280 8.378397 6.037018 4.829446 4.722910 25 C 10.196236 9.648305 7.316588 6.184803 5.963662 26 C 11.282797 10.874422 8.502450 7.332023 7.178487 27 C 12.574576 12.065840 9.706708 8.583205 8.357174 28 C 12.881176 12.164772 9.877785 8.846276 8.505140 29 C 11.952390 11.092084 8.887296 7.932193 7.518692 30 C 10.587287 9.787425 7.557512 6.560819 6.186072 31 C 14.280099 13.503415 11.240099 10.244279 9.867137 32 H 1.080356 3.137476 4.463971 4.873773 5.391561 33 H 3.152772 1.080372 2.872422 4.072033 4.445610 34 H 5.138626 5.500293 4.171085 2.766559 2.224155 35 H 7.323293 6.900835 6.326379 5.359050 3.800849 36 H 5.939383 4.879090 2.758615 2.181423 2.210489 37 H 9.279949 9.329141 7.023067 5.722470 5.843466 38 H 11.212694 10.992920 8.606578 7.387134 7.346675 39 H 13.428539 13.008426 10.625888 9.478751 9.294098 40 H 12.381016 11.369742 9.269452 8.414292 7.924119 41 H 9.909864 8.972033 6.838780 5.934330 5.485661 42 H 4.145096 2.665501 1.087020 2.177647 2.912372 43 H 3.901953 3.166182 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735152 4.064129 3.638579 2.650385 22 C 3.088368 4.139081 4.661239 4.591740 3.875062 23 C 4.716073 5.576921 6.322554 6.625167 6.135166 24 C 4.820112 5.567359 6.005861 6.185847 5.769727 25 C 6.075334 6.647354 6.897886 7.102183 6.835438 26 C 7.137167 7.689868 8.054261 8.375395 8.134589 27 C 8.345691 8.795438 9.026545 9.347191 9.197939 28 C 8.632300 8.989440 8.994989 9.218583 9.148826 29 C 7.789023 8.126798 7.985732 8.088091 8.024984 30 C 6.479280 6.917504 6.872422 6.948616 6.786141 31 C 9.998279 10.283543 10.205761 10.433493 10.432275 32 H 5.543520 6.153894 6.823971 6.425038 5.615832 33 H 5.554511 6.156386 6.029324 4.912838 3.903072 34 H 1.082996 2.110160 3.400585 3.841913 3.432889 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706783 2.727243 37 H 5.538699 6.343015 7.178192 7.586838 7.140626 38 H 7.180162 7.801668 8.349948 8.741174 8.442097 39 H 9.202496 9.649296 9.952473 10.335087 10.190231 40 H 8.292345 8.546694 8.225785 8.240617 8.248817 41 H 5.941980 6.362020 6.168045 6.101310 5.931883 42 H 4.316170 5.255655 5.274912 4.260175 2.958734 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101133 4.723532 3.020202 2.507348 1.401436 27 C 7.285839 5.975337 4.404331 3.778571 2.422152 28 C 7.450688 6.306146 5.207820 4.267557 2.792428 29 C 6.488083 5.517790 4.955998 3.765228 2.422362 30 C 5.126164 4.131387 3.775031 2.485999 1.400789 31 C 8.831463 7.726742 6.621628 5.705492 4.230374 32 H 6.296891 7.325053 9.051811 9.462790 10.891218 33 H 5.004976 6.456938 8.791574 8.601671 9.775851 34 H 2.958140 3.053649 4.256826 4.663253 6.006585 35 H 4.883028 5.287800 6.704066 6.300491 7.007216 36 H 1.085502 2.132784 4.487669 3.915026 4.949391 37 H 4.931486 3.482850 1.080120 2.213147 2.946129 38 H 6.298769 4.843959 2.718305 2.735406 2.162881 39 H 8.231343 6.870264 5.065256 4.654262 3.406316 40 H 6.949017 6.155085 5.899672 4.635165 3.406708 41 H 4.468480 3.732839 4.043498 2.677252 2.147343 42 H 2.751395 4.143583 6.476907 6.201941 7.348840 43 H 3.087866 4.117736 6.093366 6.142536 7.422057 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914591 13.233862 13.614322 12.740363 11.365444 33 H 11.060186 12.182103 12.161560 11.015164 9.765919 34 H 6.922426 8.202407 8.661283 7.960862 6.634289 35 H 8.106297 8.962501 8.855195 7.870238 6.884412 36 H 6.273924 7.337926 7.316700 6.226645 4.934857 37 H 2.908709 4.244484 5.284220 5.315799 4.317770 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616903 9.731617 9.749160 8.657184 7.387714 43 H 8.526289 9.742031 9.984975 9.069879 7.752594 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451788 4.168979 0.000000 34 H 10.057365 5.527585 6.131636 0.000000 35 H 9.979649 7.853128 7.020165 4.186053 0.000000 36 H 8.635840 6.862490 4.858612 3.969164 5.131834 37 H 6.626488 9.746352 9.768487 4.951591 7.501962 38 H 4.586215 11.770003 11.276523 6.804484 8.461682 39 H 2.674239 14.047492 13.163656 8.978580 9.868183 40 H 2.674211 13.214406 11.194985 8.584210 8.048942 41 H 4.599807 10.737224 8.879314 6.247379 6.224130 42 H 11.057760 5.194289 2.568195 4.800133 6.248911 43 H 11.347475 4.809828 3.514355 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627808 2.240309 0.000000 39 H 8.339349 4.694284 2.459221 0.000000 40 H 6.545372 6.338965 4.959201 4.302043 0.000000 41 H 4.125822 4.793302 4.296659 4.958209 2.482235 42 H 2.485727 7.482177 8.852123 10.702907 8.919397 43 H 3.242407 6.968733 8.564126 10.616226 9.503366 41 42 43 41 H 0.000000 42 H 6.563765 0.000000 43 H 7.116069 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424150453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000059 0.000044 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2609 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2129 1794. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000231 -0.000000963 2 9 0.000000283 0.000001424 -0.000000098 3 9 0.000000348 0.000001305 0.000001031 4 8 0.000000162 0.000000853 -0.000000827 5 1 0.000000161 0.000001247 -0.000000919 6 7 0.000000498 0.000002521 0.000000155 7 7 0.000000354 0.000001775 -0.000000436 8 7 0.000000225 0.000001603 0.000000177 9 7 -0.000000142 -0.000000748 -0.000000093 10 7 -0.000000559 -0.000003693 0.000000589 11 6 0.000000409 0.000002623 -0.000000319 12 6 0.000000397 0.000001779 0.000000144 13 6 0.000000104 0.000000915 0.000000015 14 6 0.000000067 0.000000968 -0.000000151 15 6 0.000000161 0.000000677 0.000000114 16 6 0.000000185 0.000001051 -0.000000136 17 6 0.000000165 0.000001153 0.000000162 18 6 0.000000420 0.000001254 0.000000823 19 6 0.000000298 0.000001095 0.000001032 20 6 0.000000072 0.000001201 0.000000820 21 6 0.000000088 0.000000251 0.000000166 22 6 -0.000000085 -0.000000098 -0.000000244 23 6 -0.000000213 -0.000000794 -0.000001031 24 6 -0.000000227 -0.000001015 -0.000000361 25 6 -0.000000289 -0.000001598 -0.000000214 26 6 -0.000000367 -0.000001945 -0.000000649 27 6 -0.000000470 -0.000002443 -0.000000422 28 6 -0.000000413 -0.000002720 0.000000251 29 6 -0.000000399 -0.000002316 0.000000628 30 6 -0.000000278 -0.000001814 0.000000379 31 6 -0.000000641 -0.000003092 0.000000464 32 1 0.000000467 0.000002800 -0.000000675 33 1 0.000000310 0.000001898 0.000000837 34 1 0.000000132 0.000000975 -0.000000589 35 1 0.000000241 0.000001101 0.000001070 36 1 0.000000047 0.000000066 0.000000463 37 1 -0.000000252 -0.000001046 -0.000001363 38 1 -0.000000391 -0.000001898 -0.000001068 39 1 -0.000000539 -0.000002823 -0.000000683 40 1 -0.000000351 -0.000002372 0.000001087 41 1 -0.000000175 -0.000001433 0.000000650 42 1 0.000000138 0.000000823 0.000000489 43 1 0.000000164 0.000000722 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000046 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 149 DE= 3.05D-11 DEPred=-3.18D-12 R=-9.58D+00 Trust test=-9.58D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00025 0.00169 0.00244 0.00264 0.00715 Eigenvalues --- 0.00884 0.01204 0.01498 0.01564 0.01669 Eigenvalues --- 0.01774 0.01829 0.01903 0.01989 0.02015 Eigenvalues --- 0.02051 0.02088 0.02125 0.02146 0.02163 Eigenvalues --- 0.02176 0.02199 0.02207 0.02236 0.02275 Eigenvalues --- 0.02470 0.02523 0.02570 0.02740 0.03067 Eigenvalues --- 0.03381 0.03499 0.03965 0.05004 0.05172 Eigenvalues --- 0.05538 0.05646 0.06444 0.06728 0.06779 Eigenvalues --- 0.07111 0.07435 0.08966 0.10182 0.11287 Eigenvalues --- 0.11410 0.12859 0.13580 0.14402 0.15031 Eigenvalues --- 0.15292 0.15638 0.15891 0.15976 0.15990 Eigenvalues --- 0.16204 0.17233 0.17646 0.18834 0.20652 Eigenvalues --- 0.20930 0.21786 0.22374 0.22652 0.22895 Eigenvalues --- 0.23352 0.23780 0.23979 0.24529 0.24680 Eigenvalues --- 0.25227 0.25444 0.27113 0.27429 0.27800 Eigenvalues --- 0.28817 0.29767 0.30162 0.31487 0.31908 Eigenvalues --- 0.32628 0.33155 0.34175 0.34493 0.34653 Eigenvalues --- 0.34832 0.34949 0.35260 0.35307 0.35405 Eigenvalues --- 0.35431 0.35548 0.35715 0.35826 0.35966 Eigenvalues --- 0.36183 0.36347 0.37002 0.40057 0.41287 Eigenvalues --- 0.42523 0.42743 0.45669 0.45721 0.46336 Eigenvalues --- 0.46679 0.47867 0.48672 0.49015 0.49694 Eigenvalues --- 0.50259 0.51435 0.52011 0.53123 0.53612 Eigenvalues --- 0.54444 0.55662 0.57258 0.59266 0.62299 Eigenvalues --- 0.63166 0.67580 1.29041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.07249237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53515137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012159 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 0.00000 0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 -0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A26 2.03184 0.00000 0.00000 0.00000 0.00000 2.03184 A27 2.14731 -0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A31 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 -0.00000 0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 A42 2.12883 -0.00000 0.00000 0.00000 0.00000 2.12883 A43 2.08531 0.00000 0.00000 -0.00000 -0.00000 2.08531 A44 2.18386 0.00000 0.00000 0.00000 0.00000 2.18386 A45 2.03210 -0.00000 0.00000 0.00000 0.00000 2.03210 A46 2.12828 0.00000 0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 0.00000 0.00000 0.00000 1.94959 A49 1.99285 -0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A54 2.25114 0.00000 0.00000 0.00000 0.00000 2.25114 A55 1.99648 -0.00000 0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07836 A57 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 A77 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00000 0.00858 D2 3.13760 0.00000 0.00000 0.00000 0.00000 3.13761 D3 -0.00895 -0.00000 0.00000 0.00000 0.00000 -0.00895 D4 3.13218 0.00000 0.00000 0.00002 0.00002 3.13220 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-0.20680 D60 -2.55868 -0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21011 0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91627 0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 0.00000 0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 D73 2.74734 0.00000 0.00000 0.00000 0.00000 2.74734 D74 -0.25196 0.00000 0.00000 0.00000 0.00000 -0.25196 D75 -0.11178 0.00000 0.00000 0.00002 0.00002 -0.11176 D76 3.01655 0.00000 0.00000 0.00002 0.00002 3.01657 D77 1.20785 -0.00000 0.00000 0.00002 0.00002 1.20787 D78 -1.94700 -0.00000 0.00000 0.00002 0.00002 -1.94698 D79 -2.72920 -0.00000 0.00000 0.00002 0.00002 -2.72919 D80 0.39913 -0.00000 0.00000 0.00002 0.00002 0.39915 D81 0.00798 0.00000 0.00000 -0.00001 -0.00001 0.00798 D82 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.13310 -0.00000 0.00000 -0.00003 -0.00003 -3.13313 D84 0.00279 -0.00000 0.00000 -0.00002 -0.00002 0.00277 D85 -3.06488 -0.00000 0.00000 -0.00021 -0.00021 -3.06510 D86 0.07805 -0.00000 0.00000 -0.00021 -0.00021 0.07783 D87 0.08266 -0.00000 0.00000 -0.00022 -0.00022 0.08244 D88 -3.05760 -0.00000 0.00000 -0.00022 -0.00022 -3.05782 D89 -3.13570 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D90 0.01119 -0.00000 0.00000 -0.00003 -0.00003 0.01116 D91 0.00456 0.00000 0.00000 -0.00001 -0.00001 0.00455 D92 -3.13174 0.00000 0.00000 -0.00003 -0.00003 -3.13176 D93 3.13675 0.00000 0.00000 0.00001 0.00001 3.13676 D94 -0.00378 -0.00000 0.00000 0.00001 0.00001 -0.00377 D95 -0.00354 -0.00000 0.00000 0.00001 0.00001 -0.00353 D96 3.13912 -0.00000 0.00000 0.00001 0.00001 3.13913 D97 -0.00232 -0.00000 0.00000 0.00001 0.00001 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 -0.00000 0.00000 0.00002 0.00002 3.13407 D100 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00499 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 -0.00000 0.00000 0.00001 0.00001 3.13810 D104 -0.00201 -0.00000 0.00000 0.00001 0.00001 -0.00201 D105 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000702 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-2.750979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649482 5.299919 7.298026 2 9 0 -1.112003 7.918903 3.843956 3 9 0 3.887959 9.620500 3.884577 4 8 0 3.115896 5.624280 4.903883 5 1 0 3.257196 5.387583 3.965599 6 7 0 5.254028 7.458893 0.949393 7 7 0 4.347843 6.054559 2.457120 8 7 0 4.950353 7.089398 3.081304 9 7 0 2.054757 7.542581 8.479396 10 7 0 -0.391133 9.414583 15.445990 11 6 0 4.553209 6.322057 1.180066 12 6 0 5.482157 7.915872 2.169040 13 6 0 4.939623 7.173904 4.533761 14 6 0 3.540244 6.926833 5.063323 15 6 0 2.419408 8.004952 4.927831 16 6 0 1.063704 7.508172 4.596318 17 6 0 0.116894 8.358397 4.155766 18 6 0 0.344794 9.789783 4.256601 19 6 0 1.632257 10.179273 4.202700 20 6 0 2.658016 9.343991 4.365632 21 6 0 3.076246 7.577527 6.296752 22 6 0 2.297429 6.917375 7.365232 23 6 0 1.011382 5.521725 8.873306 24 6 0 1.324802 6.764738 9.351576 25 6 0 0.953796 7.318429 10.667673 26 6 0 0.291546 6.537860 11.624836 27 6 0 -0.057546 7.072082 12.854755 28 6 0 0.257851 8.405349 13.143946 29 6 0 0.922248 9.194892 12.199251 30 6 0 1.265682 8.649927 10.971069 31 6 0 -0.101675 8.964328 14.419083 32 1 0 4.184420 5.675252 0.397247 33 1 0 6.010455 8.819376 2.436967 34 1 0 0.834964 6.457376 4.724332 35 1 0 -0.487115 10.425539 4.554566 36 1 0 3.703382 8.371785 6.689395 37 1 0 0.448534 4.732454 9.349658 38 1 0 0.048222 5.502047 11.415170 39 1 0 -0.569587 6.464535 13.592253 40 1 0 1.164147 10.226297 12.429979 41 1 0 1.779687 9.252007 10.231488 42 1 0 5.326218 8.148767 4.819765 43 1 0 5.585228 6.391900 4.942417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139599 0.000000 3 F 5.943890 5.281733 0.000000 4 O 2.826216 4.925836 4.195812 0.000000 5 H 3.701014 5.050968 4.280422 0.977941 0.000000 6 N 7.613084 7.008313 3.892812 4.855451 4.168352 7 N 5.593300 5.933718 3.868469 2.772991 1.977340 8 N 5.646125 6.166188 2.860141 2.972137 2.558306 9 N 2.566986 5.626481 5.365700 4.194066 5.144341 10 N 9.353283 11.720235 12.329611 11.738896 12.701434 11 C 6.848783 6.460717 4.317020 4.052107 3.211243 12 C 6.916582 6.803550 2.896599 4.281350 3.817109 13 C 4.688070 6.136206 2.741034 2.421632 2.518791 14 C 3.348989 4.910648 2.960775 1.379180 1.911650 15 C 3.678018 3.695004 2.419714 2.480578 2.911769 16 C 3.538184 2.338472 3.597905 2.802701 3.115463 17 C 4.645097 1.341852 3.985898 4.126632 4.327055 18 C 5.577756 2.406808 3.566662 5.044739 5.286410 19 C 5.778360 3.573365 2.345554 4.841571 5.065268 20 C 5.096136 4.063997 1.349307 3.786241 4.021469 21 C 2.868048 4.865611 3.263619 2.399340 3.203572 22 C 1.743707 5.002666 4.685257 2.898314 3.849536 23 C 1.714024 5.962347 7.068385 4.493976 5.398821 24 C 2.543262 6.132209 6.679313 4.928553 5.885529 25 C 3.989096 7.154803 7.740752 6.384833 7.345177 26 C 4.700827 8.026165 9.074605 7.347298 8.293499 27 C 6.077149 9.111722 10.125489 8.682351 9.635463 28 C 6.764253 9.412914 10.019491 9.154311 10.116573 29 C 6.302515 8.693519 8.838008 8.413308 9.366996 30 C 4.986091 7.548743 7.618184 7.027701 7.980328 31 C 8.197799 10.674595 11.283774 10.585259 11.547747 32 H 7.361218 6.705659 5.273930 4.631858 3.698057 33 H 7.418528 7.315728 2.691164 4.967171 4.657720 34 H 2.937184 2.588784 4.475636 2.434941 2.754513 35 H 6.193836 2.679305 4.498694 6.012969 6.304582 36 H 3.745036 5.611556 3.075770 3.328961 4.064924 37 H 2.444072 6.549922 8.098750 5.260712 6.107853 38 H 4.422190 8.031849 9.402929 7.198779 8.112135 39 H 6.774798 9.871103 11.138617 9.475050 10.415208 40 H 7.130336 9.177402 8.989440 9.034932 9.971948 41 H 4.923531 7.137199 6.698051 6.582495 7.508540 42 H 5.270304 6.515806 2.260345 3.356432 3.554517 43 H 4.715020 6.956383 3.797842 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613642 6.142414 0.000000 10 N 15.679409 14.228787 13.668336 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411905 12 C 1.322275 2.198669 1.340933 7.190759 14.595173 13 C 3.609399 2.432195 1.454953 4.901674 12.349670 14 C 4.488269 2.864501 2.437875 3.775629 11.377364 15 C 4.915406 3.691518 3.263983 3.600051 10.978063 16 C 5.555295 4.180278 4.192455 4.007700 11.111540 17 C 6.122097 5.108228 5.111473 4.807770 11.350894 18 C 6.361701 5.763196 5.466679 5.079950 11.219839 19 C 5.576889 5.237817 4.670613 5.041902 11.449473 20 C 4.686529 4.161525 3.462297 4.531231 11.492460 21 C 5.775037 4.321940 3.753619 2.410102 9.955202 22 C 7.085034 5.388712 5.041790 1.300436 8.874855 23 C 9.194621 7.251436 7.177770 2.308171 7.766696 24 C 9.301470 7.561524 7.250264 1.377887 6.863527 25 C 10.628108 8.973856 8.577757 2.459861 5.388414 26 C 11.808454 10.036639 9.746826 3.743283 4.831440 27 C 13.042242 11.338148 10.981789 4.881286 3.509002 28 C 13.212293 11.681716 11.180701 5.072600 2.595985 29 C 12.179380 10.793771 10.188017 4.224929 3.509209 30 C 10.851703 9.419287 8.846493 2.838537 4.832665 31 C 14.573346 13.090207 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167342 33 H 2.153130 3.226282 2.128805 7.334078 14.511006 34 H 5.897569 4.200337 4.476094 4.094639 11.189385 35 H 7.399931 6.847011 6.547243 5.493346 10.938663 36 H 6.015438 4.867958 4.027130 2.570923 9.722676 37 H 10.054387 8.028677 8.069314 3.351735 7.732570 38 H 11.851673 9.951817 9.798158 4.099845 5.634579 39 H 13.955111 12.179506 11.888660 5.847279 3.488692 40 H 12.497579 11.269304 10.562822 4.858253 3.489140 41 H 10.071921 8.789761 8.115118 2.463255 5.650656 42 H 3.932037 3.305301 2.070214 4.945990 12.132891 43 H 4.146372 2.796715 2.086459 5.128208 12.457069 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058514 3.622995 1.516489 0.000000 15 C 4.629361 4.123020 2.682800 1.561080 0.000000 16 C 5.025365 5.057729 3.890809 2.586368 1.481426 17 C 5.716849 5.738376 4.980424 3.819996 2.454095 18 C 6.261066 5.853371 5.294534 4.365568 2.817835 19 C 5.704945 4.907187 4.481129 3.867745 2.423447 20 C 4.782434 3.852312 3.153296 2.666037 1.471744 21 C 5.471572 4.789665 2.596772 1.469709 1.577363 22 C 6.610539 6.175751 3.881266 2.616002 2.671821 23 C 8.507115 8.406364 6.082139 4.783874 4.869879 24 C 8.797281 8.378397 6.037026 4.829449 4.722903 25 C 10.196236 9.648303 7.316596 6.184804 5.963650 26 C 11.282799 10.874439 8.502500 7.332039 7.178442 27 C 12.574576 12.065852 9.706750 8.583216 8.357133 28 C 12.881174 12.164766 9.877790 8.846275 8.505128 29 C 11.952384 11.092060 8.887262 7.932179 7.518709 30 C 10.587283 9.787401 7.557474 6.560804 6.186098 31 C 14.280095 13.503407 11.240102 10.244277 9.867123 32 H 1.080356 3.137475 4.463971 4.873775 5.391563 33 H 3.152771 1.080372 2.872422 4.072027 4.445595 34 H 5.138627 5.500285 4.171085 2.766559 2.224155 35 H 7.323298 6.900824 6.326377 5.359048 3.800848 36 H 5.939385 4.879089 2.758617 2.181424 2.210490 37 H 9.279948 9.329137 7.023063 5.722468 5.843470 38 H 11.212702 10.992958 8.606666 7.387164 7.346606 39 H 13.428541 13.008450 10.625952 9.478770 9.294040 40 H 12.381008 11.369702 9.269389 8.414269 7.924158 41 H 9.909857 8.971990 6.838699 5.934301 5.485724 42 H 4.145096 2.665502 1.087020 2.177646 2.912371 43 H 3.901951 3.166186 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735150 4.064127 3.638577 2.650385 22 C 3.088366 4.139077 4.661234 4.591737 3.875061 23 C 4.716072 5.576917 6.322549 6.625164 6.135165 24 C 4.820097 5.567337 6.005837 6.185830 5.769718 25 C 6.075313 6.647322 6.897850 7.102156 6.835422 26 C 7.137072 7.689725 8.054112 8.375291 8.134531 27 C 8.345606 8.795308 9.026407 9.347091 9.197883 28 C 8.632281 8.989408 8.994950 9.218551 9.148806 29 C 7.789070 8.126868 7.985802 8.088136 8.025005 30 C 6.479340 6.917591 6.872510 6.948676 6.786172 31 C 9.998260 10.283511 10.205722 10.433460 10.432254 32 H 5.543524 6.153901 6.823980 6.425046 5.615838 33 H 5.554494 6.156365 6.029301 4.912815 3.903052 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477743 4.391168 4.382844 3.706781 2.727243 37 H 5.538708 6.343025 7.178201 7.586845 7.140631 38 H 7.180006 7.801436 8.349716 8.741015 8.442011 39 H 9.202372 9.649107 9.952274 10.334945 10.190153 40 H 8.292438 8.546835 8.225934 8.240719 8.248866 41 H 5.942115 6.362219 6.168258 6.101462 5.931964 42 H 4.316169 5.255654 5.274910 4.260173 2.958733 43 H 4.670121 5.864181 6.283160 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475239 0.000000 26 C 6.101142 4.723539 3.020200 2.507350 1.401436 27 C 7.285844 5.975341 4.404332 3.778572 2.422153 28 C 7.450685 6.306146 5.207827 4.267559 2.792430 29 C 6.488071 5.517784 4.956007 3.765229 2.422362 30 C 5.126151 4.131380 3.775040 2.485999 1.400789 31 C 8.831458 7.726741 6.621635 5.705494 4.230376 32 H 6.296893 7.325054 9.051813 9.462790 10.891217 33 H 5.004970 6.456933 8.791570 8.601669 9.775847 34 H 2.958139 3.053646 4.256824 4.663239 6.006566 35 H 4.883024 5.287792 6.704058 6.300461 7.007170 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946137 38 H 6.298789 4.843973 2.718297 2.735410 2.162882 39 H 8.231353 6.870271 5.065255 4.654264 3.406317 40 H 6.948998 6.155075 5.899682 4.635166 3.406709 41 H 4.468456 3.732826 4.043508 2.677251 2.147342 42 H 2.751397 4.143585 6.476910 6.201949 7.348848 43 H 3.087868 4.117740 6.093371 6.142550 7.422074 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790619 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914584 13.233854 13.614320 12.740366 11.365449 33 H 11.060207 12.182117 12.161549 11.015128 9.765884 34 H 6.922335 8.202329 8.661267 7.960906 6.634344 35 H 8.106113 8.962328 8.855145 7.870324 6.884519 36 H 6.273952 7.337947 7.316696 6.226614 4.934823 37 H 2.908706 4.244488 5.284236 5.315820 4.317789 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616956 9.731661 9.749163 8.657144 7.387669 43 H 8.526377 9.742107 9.984990 9.069829 7.752536 31 32 33 34 35 31 C 0.000000 32 H 15.026660 0.000000 33 H 13.451775 4.168978 0.000000 34 H 10.057350 5.527589 6.131623 0.000000 35 H 9.979599 7.853137 7.020143 4.186052 0.000000 36 H 8.635835 6.862493 4.858608 3.969163 5.131829 37 H 6.626504 9.746352 9.768480 4.951598 7.501971 38 H 4.586213 11.769994 11.276570 6.804331 8.461397 39 H 2.674239 14.047481 13.163686 8.978464 9.867934 40 H 2.674212 13.214412 11.194928 8.584294 8.049129 41 H 4.599808 10.737235 8.879253 6.247498 6.224388 42 H 11.057761 5.194289 2.568195 4.800133 6.248909 43 H 11.347487 4.809825 3.514362 4.755719 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627861 2.240282 0.000000 39 H 8.339383 4.694282 2.459219 0.000000 40 H 6.545321 6.338990 4.959200 4.302042 0.000000 41 H 4.125750 4.793324 4.296659 4.958208 2.482235 42 H 2.485730 7.482174 8.852217 10.702976 8.919323 43 H 3.242410 6.968728 8.564275 10.616341 9.503270 41 42 43 41 H 0.000000 42 H 6.563670 0.000000 43 H 7.115942 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4427848307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000171 -0.000124 0.000083 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2244 180. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2012 764. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000166 -0.000000176 -0.000001065 2 9 0.000000113 0.000001320 -0.000000164 3 9 0.000000159 0.000001276 0.000001077 4 8 0.000000123 0.000000850 -0.000001009 5 1 0.000000126 0.000001285 -0.000000632 6 7 0.000000460 0.000002534 -0.000000017 7 7 0.000000413 0.000002011 -0.000000555 8 7 0.000000261 0.000001674 -0.000000126 9 7 -0.000000173 -0.000000594 -0.000000013 10 7 -0.000000706 -0.000003645 0.000000692 11 6 0.000000226 0.000002161 -0.000000370 12 6 0.000000417 0.000001957 0.000000758 13 6 0.000000190 0.000001014 0.000000159 14 6 0.000000189 0.000000797 -0.000000211 15 6 0.000000237 0.000000732 0.000000160 16 6 0.000000039 0.000001132 -0.000000044 17 6 0.000000377 0.000001288 0.000000236 18 6 0.000000207 0.000001196 0.000000859 19 6 0.000000191 0.000001316 0.000000961 20 6 0.000000387 0.000000989 0.000000853 21 6 0.000000136 0.000000251 0.000000044 22 6 -0.000000060 -0.000000254 -0.000000296 23 6 -0.000000163 -0.000000882 -0.000001096 24 6 -0.000000165 -0.000001042 -0.000000426 25 6 -0.000000300 -0.000001559 -0.000000161 26 6 -0.000000436 -0.000002092 -0.000000613 27 6 -0.000000497 -0.000002362 -0.000000231 28 6 -0.000000519 -0.000002827 0.000000111 29 6 -0.000000400 -0.000002131 0.000000769 30 6 -0.000000270 -0.000001798 0.000000370 31 6 -0.000000338 -0.000003181 0.000000208 32 1 0.000000472 0.000002782 -0.000000698 33 1 0.000000369 0.000001812 0.000000833 34 1 0.000000177 0.000000954 -0.000000606 35 1 0.000000287 0.000001090 0.000001020 36 1 0.000000049 0.000000035 0.000000406 37 1 -0.000000240 -0.000000978 -0.000001378 38 1 -0.000000377 -0.000001874 -0.000001024 39 1 -0.000000508 -0.000002848 -0.000000743 40 1 -0.000000365 -0.000002397 0.000001023 41 1 -0.000000236 -0.000001403 0.000000715 42 1 0.000000181 0.000000810 0.000000498 43 1 0.000000134 0.000000778 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000054 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 150 DE= -3.77D-11 DEPred=-2.75D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00011 0.00176 0.00233 0.00269 0.00736 Eigenvalues --- 0.00881 0.01218 0.01474 0.01586 0.01660 Eigenvalues --- 0.01772 0.01831 0.01896 0.01989 0.02021 Eigenvalues --- 0.02067 0.02090 0.02120 0.02149 0.02159 Eigenvalues --- 0.02168 0.02201 0.02210 0.02240 0.02279 Eigenvalues --- 0.02489 0.02526 0.02530 0.02771 0.03087 Eigenvalues --- 0.03382 0.03501 0.03953 0.04957 0.05141 Eigenvalues --- 0.05550 0.05705 0.06302 0.06690 0.06948 Eigenvalues --- 0.07329 0.07507 0.09002 0.10234 0.11358 Eigenvalues --- 0.12092 0.12825 0.13605 0.14575 0.14946 Eigenvalues --- 0.15417 0.15587 0.15877 0.15974 0.15996 Eigenvalues --- 0.16192 0.17218 0.17579 0.18724 0.20635 Eigenvalues --- 0.20837 0.21837 0.22434 0.22729 0.22868 Eigenvalues --- 0.23289 0.23742 0.24000 0.24562 0.24691 Eigenvalues --- 0.25184 0.25549 0.26720 0.27873 0.28094 Eigenvalues --- 0.29084 0.29796 0.30347 0.31475 0.31911 Eigenvalues --- 0.32699 0.33236 0.34097 0.34574 0.34845 Eigenvalues --- 0.34852 0.35024 0.35245 0.35397 0.35434 Eigenvalues --- 0.35464 0.35509 0.35770 0.35816 0.35973 Eigenvalues --- 0.36291 0.36751 0.37368 0.39277 0.41447 Eigenvalues --- 0.42642 0.43044 0.45481 0.45896 0.46383 Eigenvalues --- 0.46756 0.47596 0.48018 0.49077 0.49515 Eigenvalues --- 0.49997 0.51433 0.52080 0.52523 0.53380 Eigenvalues --- 0.54397 0.55922 0.56911 0.59152 0.61770 Eigenvalues --- 0.63018 0.66474 1.29041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.23935812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57382 0.42618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 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2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 D73 2.74734 0.00000 -0.00000 0.00000 0.00000 2.74735 D74 -0.25196 0.00000 -0.00000 0.00000 0.00000 -0.25196 D75 -0.11176 0.00000 -0.00001 -0.00000 -0.00001 -0.11177 D76 3.01657 0.00000 -0.00001 -0.00000 -0.00001 3.01656 D77 1.20787 -0.00000 -0.00001 -0.00000 -0.00001 1.20786 D78 -1.94698 -0.00000 -0.00001 -0.00000 -0.00001 -1.94699 D79 -2.72919 -0.00000 -0.00001 -0.00000 -0.00001 -2.72920 D80 0.39915 0.00000 -0.00001 -0.00000 -0.00001 0.39914 D81 0.00798 -0.00000 0.00000 0.00000 0.00000 0.00798 D82 -3.13931 -0.00000 -0.00000 0.00000 -0.00000 -3.13932 D83 -3.13313 0.00000 0.00001 -0.00000 0.00001 -3.13311 D84 0.00277 0.00000 0.00001 -0.00000 0.00001 0.00278 D85 -3.06510 0.00000 0.00009 0.00000 0.00009 -3.06501 D86 0.07783 0.00000 0.00009 -0.00000 0.00009 0.07792 D87 0.08244 0.00000 0.00010 -0.00000 0.00010 0.08253 D88 -3.05782 0.00000 0.00010 -0.00000 0.00009 -3.05773 D89 -3.13571 -0.00000 0.00000 -0.00000 0.00000 -3.13571 D90 0.01116 0.00000 0.00001 0.00000 0.00001 0.01117 D91 0.00455 -0.00000 0.00001 0.00000 0.00001 0.00455 D92 -3.13176 0.00000 0.00001 0.00000 0.00001 -3.13175 D93 3.13676 0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00001 -0.00000 -0.00001 3.13406 D100 -0.00499 -0.00000 -0.00001 -0.00000 -0.00001 -0.00500 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.606720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649437 5.299933 7.298010 2 9 0 -1.111996 7.918943 3.843935 3 9 0 3.887982 9.620495 3.884587 4 8 0 3.115875 5.624280 4.903879 5 1 0 3.257177 5.387583 3.965595 6 7 0 5.254047 7.458878 0.949402 7 7 0 4.347836 6.054553 2.457122 8 7 0 4.950355 7.089383 3.081311 9 7 0 2.054752 7.542581 8.479396 10 7 0 -0.391120 9.414567 15.446002 11 6 0 4.553213 6.322049 1.180070 12 6 0 5.482175 7.915852 2.169051 13 6 0 4.939619 7.173886 4.533768 14 6 0 3.540236 6.926829 5.063323 15 6 0 2.419410 8.004958 4.927828 16 6 0 1.063703 7.508191 4.596308 17 6 0 0.116903 8.358426 4.155751 18 6 0 0.344816 9.789810 4.256589 19 6 0 1.632283 10.179288 4.202695 20 6 0 2.658033 9.343996 4.365632 21 6 0 3.076238 7.577525 6.296752 22 6 0 2.297411 6.917378 7.365228 23 6 0 1.011344 5.521739 8.873293 24 6 0 1.324788 6.764742 9.351572 25 6 0 0.953793 7.318428 10.667675 26 6 0 0.291630 6.537829 11.624873 27 6 0 -0.057459 7.072047 12.854794 28 6 0 0.257857 8.405341 13.143953 29 6 0 0.922171 9.194913 12.199224 30 6 0 1.265601 8.649951 10.971039 31 6 0 -0.101665 8.964316 14.419092 32 1 0 4.184420 5.675250 0.397247 33 1 0 6.010483 8.819349 2.436982 34 1 0 0.834953 6.457398 4.724319 35 1 0 -0.487088 10.425573 4.554550 36 1 0 3.703381 8.371776 6.689398 37 1 0 0.448476 4.732478 9.349639 38 1 0 0.048377 5.501993 11.415235 39 1 0 -0.569432 6.464477 13.592320 40 1 0 1.164008 10.226338 12.429927 41 1 0 1.779541 9.252054 10.231432 42 1 0 5.326223 8.148746 4.819775 43 1 0 5.585215 6.391875 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139588 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701013 5.050965 4.280422 0.977941 0.000000 6 N 7.613086 7.008315 3.892818 4.855452 4.168353 7 N 5.593300 5.933715 3.868470 2.772991 1.977341 8 N 5.646127 6.166187 2.860142 2.972137 2.558307 9 N 2.566987 5.626495 5.365700 4.194066 5.144341 10 N 9.353280 11.720261 12.329616 11.738895 12.701434 11 C 6.848783 6.460715 4.317023 4.052108 3.211244 12 C 6.916584 6.803553 2.896605 4.281350 3.817110 13 C 4.688073 6.136206 2.741034 2.421633 2.518791 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678013 3.695004 2.419714 2.480577 2.911768 16 C 3.538175 2.338472 3.597906 2.802701 3.115462 17 C 4.645087 1.341853 3.985898 4.126631 4.327053 18 C 5.577748 2.406809 3.566662 5.044739 5.286409 19 C 5.778354 3.573365 2.345554 4.841571 5.065267 20 C 5.096131 4.063997 1.349307 3.786241 4.021468 21 C 2.868049 4.865612 3.263616 2.399340 3.203572 22 C 1.743707 5.002669 4.685255 2.898314 3.849535 23 C 1.714024 5.962349 7.068383 4.493976 5.398821 24 C 2.543262 6.132224 6.679313 4.928552 5.885529 25 C 3.989095 7.154826 7.740753 6.384832 7.345176 26 C 4.700826 8.026247 9.074613 7.347291 8.293496 27 C 6.077148 9.111798 10.125498 8.682346 9.635460 28 C 6.764251 9.412939 10.019494 9.154310 10.116572 29 C 6.302514 8.693491 8.838005 8.413312 9.366998 30 C 4.986090 7.548706 7.618179 7.027705 7.980330 31 C 8.197797 10.674621 11.283778 10.585258 11.547746 32 H 7.361218 6.705657 5.273933 4.631859 3.698059 33 H 7.418531 7.315733 2.691171 4.967172 4.657721 34 H 2.937175 2.588783 4.475636 2.434940 2.754511 35 H 6.193828 2.679306 4.498694 6.012969 6.304580 36 H 3.745038 5.611557 3.075766 3.328960 4.064924 37 H 2.444073 6.549917 8.098747 5.260714 6.107855 38 H 4.422190 8.031980 9.402940 7.198768 8.112128 39 H 6.774797 9.871214 11.138629 9.475042 10.415203 40 H 7.130335 9.177338 8.989433 9.034939 9.971951 41 H 4.923530 7.137107 6.698038 6.582504 7.508545 42 H 5.270306 6.515807 2.260345 3.356432 3.554517 43 H 4.715025 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142413 0.000000 10 N 15.679414 14.228788 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411908 12 C 1.322275 2.198668 1.340933 7.190759 14.595176 13 C 3.609399 2.432195 1.454953 4.901671 12.349667 14 C 4.488270 2.864501 2.437875 3.775629 11.377365 15 C 4.915408 3.691516 3.263983 3.600056 10.978072 16 C 5.555298 4.180277 4.192455 4.007709 11.111554 17 C 6.122100 5.108226 5.111473 4.807782 11.350915 18 C 6.361704 5.763193 5.466678 5.079962 11.219865 19 C 5.576892 5.237814 4.670613 5.041912 11.449494 20 C 4.686532 4.161524 3.462297 4.531236 11.492472 21 C 5.775039 4.321939 3.753619 2.410102 9.955204 22 C 7.085036 5.388711 5.041790 1.300436 8.874856 23 C 9.194623 7.251436 7.177770 2.308172 7.766693 24 C 9.301471 7.561523 7.250263 1.377887 6.863526 25 C 10.628111 8.973856 8.577756 2.459862 5.388414 26 C 11.808454 10.036634 9.746814 3.743280 4.831439 27 C 13.042242 11.338144 10.981780 4.881285 3.509001 28 C 13.212296 11.681716 11.180700 5.072600 2.595985 29 C 12.179386 10.793775 10.188025 4.224933 3.509210 30 C 10.851708 9.419292 8.846503 2.838541 4.832665 31 C 14.573350 13.090207 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167346 33 H 2.153131 3.226282 2.128805 7.334079 14.511010 34 H 5.897571 4.200335 4.476094 4.094648 11.189397 35 H 7.399933 6.847008 6.547243 5.493361 10.938696 36 H 6.015438 4.867956 4.027129 2.570922 9.722678 37 H 10.054389 8.028678 8.069316 3.351734 7.732563 38 H 11.851668 9.951806 9.798137 4.099840 5.634579 39 H 13.955110 12.179499 11.888644 5.847276 3.488691 40 H 12.497587 11.269311 10.562837 4.858258 3.489141 41 H 10.071929 8.789769 8.115137 2.463264 5.650657 42 H 3.932037 3.305300 2.070214 4.945986 12.132889 43 H 4.146372 2.796716 2.086459 5.128202 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629362 4.123023 2.682800 1.561080 0.000000 16 C 5.025366 5.057732 3.890809 2.586368 1.481426 17 C 5.716849 5.738379 4.980424 3.819996 2.454095 18 C 6.261065 5.853374 5.294534 4.365568 2.817836 19 C 5.704945 4.907191 4.481130 3.867746 2.423448 20 C 4.782435 3.852316 3.153297 2.666037 1.471743 21 C 5.471573 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175752 3.881265 2.616002 2.671822 23 C 8.507116 8.406365 6.082139 4.783874 4.869879 24 C 8.797282 8.378397 6.037022 4.829448 4.722907 25 C 10.196237 9.648304 7.316592 6.184804 5.963657 26 C 11.282799 10.874432 8.502478 7.332032 7.178463 27 C 12.574577 12.065847 9.706731 8.583212 8.357152 28 C 12.881176 12.164767 9.877786 8.846276 8.505135 29 C 11.952388 11.092069 8.887274 7.932184 7.518704 30 C 10.587285 9.787410 7.557489 6.560810 6.186089 31 C 14.280097 13.503409 11.240098 10.244277 9.867132 32 H 1.080355 3.137476 4.463971 4.873775 5.391564 33 H 3.152772 1.080372 2.872422 4.072029 4.445599 34 H 5.138626 5.500287 4.171085 2.766559 2.224155 35 H 7.323296 6.900827 6.326377 5.359049 3.800848 36 H 5.939385 4.879089 2.758616 2.181423 2.210490 37 H 9.279949 9.329139 7.023065 5.722470 5.843468 38 H 11.212700 10.992942 8.606629 7.387152 7.346637 39 H 13.428542 13.008439 10.625924 9.478762 9.294067 40 H 12.381012 11.369717 9.269413 8.414278 7.924143 41 H 9.909861 8.972007 6.838731 5.934313 5.485699 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635643 3.735151 4.064128 3.638579 2.650385 22 C 3.088367 4.139079 4.661236 4.591739 3.875061 23 C 4.716072 5.576919 6.322551 6.625166 6.135165 24 C 4.820106 5.567349 6.005850 6.185840 5.769722 25 C 6.075326 6.647340 6.897869 7.102171 6.835430 26 C 7.137116 7.689791 8.054180 8.375339 8.134557 27 C 8.345646 8.795369 9.026472 9.347138 9.197908 28 C 8.632294 8.989429 8.994974 9.218570 9.148816 29 C 7.789055 8.126845 7.985780 8.088122 8.024998 30 C 6.479319 6.917561 6.872479 6.948655 6.786160 31 C 9.998273 10.283533 10.205746 10.433480 10.432265 32 H 5.543524 6.153900 6.823978 6.425045 5.615838 33 H 5.554499 6.156371 6.029307 4.912821 3.903058 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706783 2.727242 37 H 5.538704 6.343021 7.178197 7.586842 7.140628 38 H 7.180075 7.801539 8.349818 8.741085 8.442049 39 H 9.202429 9.649193 9.952364 10.335009 10.190188 40 H 8.292404 8.546783 8.225879 8.240681 8.248847 41 H 5.942062 6.362141 6.168174 6.101403 5.931931 42 H 4.316170 5.255655 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404333 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267558 2.792429 29 C 6.488076 5.517787 4.956004 3.765229 2.422362 30 C 5.126156 4.131383 3.775036 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296893 7.325055 9.051814 9.462792 10.891220 33 H 5.004971 6.456934 8.791571 8.601669 9.775847 34 H 2.958140 3.053648 4.256825 4.663247 6.006578 35 H 4.883026 5.287795 6.704061 6.300476 7.007195 36 H 1.085502 2.132785 4.487669 3.915027 4.949391 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298781 4.843968 2.718301 2.735409 2.162882 39 H 8.231349 6.870268 5.065256 4.654263 3.406316 40 H 6.949005 6.155079 5.899678 4.635166 3.406709 41 H 4.468465 3.732831 4.043503 2.677251 2.147342 42 H 2.751396 4.143584 6.476909 6.201946 7.348843 43 H 3.087868 4.117740 6.093370 6.142544 7.422066 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914589 13.233860 13.614323 12.740367 11.365449 33 H 11.060197 12.182109 12.161551 11.015141 9.765896 34 H 6.922378 8.202367 8.661280 7.960892 6.634325 35 H 8.106196 8.962408 8.855175 7.870296 6.884482 36 H 6.273940 7.337938 7.316696 6.226626 4.934836 37 H 2.908708 4.244487 5.284230 5.315812 4.317781 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616933 9.731641 9.749159 8.657158 7.387686 43 H 8.526339 9.742073 9.984981 9.069847 7.752559 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057362 5.527588 6.131626 0.000000 35 H 9.979630 7.853135 7.020148 4.186052 0.000000 36 H 8.635836 6.862493 4.858609 3.969164 5.131831 37 H 6.626498 9.746353 9.768483 4.951596 7.501966 38 H 4.586213 11.770001 11.276550 6.804400 8.461522 39 H 2.674239 14.047488 13.163672 8.978518 9.868046 40 H 2.674212 13.214411 11.194949 8.584264 8.049060 41 H 4.599807 10.737232 8.879276 6.247452 6.224287 42 H 11.057757 5.194290 2.568195 4.800133 6.248910 43 H 11.347479 4.809825 3.514360 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627839 2.240295 0.000000 39 H 8.339368 4.694284 2.459220 0.000000 40 H 6.545341 6.338980 4.959200 4.302042 0.000000 41 H 4.125779 4.793315 4.296659 4.958208 2.482235 42 H 2.485728 7.482176 8.852177 10.702945 8.919351 43 H 3.242410 6.968731 8.564212 10.616291 9.503308 41 42 43 41 H 0.000000 42 H 6.563708 0.000000 43 H 7.115994 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424789635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000077 0.000055 -0.000037 Rot= 1.000000 -0.000001 0.000000 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2101 1819. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000128 -0.000001078 2 9 0.000000265 0.000001425 -0.000000102 3 9 0.000000264 0.000001270 0.000001018 4 8 0.000000100 0.000000821 -0.000000749 5 1 0.000000171 0.000001250 -0.000000877 6 7 0.000000419 0.000002501 0.000000261 7 7 0.000000279 0.000001848 -0.000000523 8 7 0.000000282 0.000001596 0.000000008 9 7 -0.000000131 -0.000000665 -0.000000035 10 7 -0.000000618 -0.000003623 0.000000585 11 6 0.000000418 0.000002408 -0.000000386 12 6 0.000000396 0.000002036 0.000000373 13 6 0.000000206 0.000000976 0.000000028 14 6 0.000000096 0.000000722 -0.000000198 15 6 0.000000181 0.000000936 0.000000236 16 6 0.000000162 0.000001032 -0.000000134 17 6 0.000000207 0.000001211 0.000000168 18 6 0.000000267 0.000001220 0.000000802 19 6 0.000000302 0.000001124 0.000001109 20 6 0.000000230 0.000001117 0.000000764 21 6 0.000000029 0.000000253 0.000000035 22 6 -0.000000028 -0.000000230 -0.000000275 23 6 -0.000000184 -0.000000824 -0.000000946 24 6 -0.000000221 -0.000001039 -0.000000435 25 6 -0.000000302 -0.000001600 -0.000000212 26 6 -0.000000385 -0.000002010 -0.000000587 27 6 -0.000000468 -0.000002568 -0.000000410 28 6 -0.000000468 -0.000002627 0.000000210 29 6 -0.000000340 -0.000002261 0.000000552 30 6 -0.000000285 -0.000001719 0.000000395 31 6 -0.000000530 -0.000003218 0.000000462 32 1 0.000000443 0.000002766 -0.000000670 33 1 0.000000382 0.000001840 0.000000831 34 1 0.000000133 0.000000975 -0.000000587 35 1 0.000000237 0.000001088 0.000001032 36 1 0.000000027 0.000000051 0.000000465 37 1 -0.000000263 -0.000001008 -0.000001362 38 1 -0.000000406 -0.000001900 -0.000001086 39 1 -0.000000560 -0.000002824 -0.000000698 40 1 -0.000000345 -0.000002368 0.000001077 41 1 -0.000000205 -0.000001441 0.000000703 42 1 0.000000179 0.000000824 0.000000486 43 1 0.000000116 0.000000764 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000018 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 151 DE= 5.23D-11 DEPred=-1.61D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00029 0.00177 0.00243 0.00267 0.00704 Eigenvalues --- 0.00791 0.01172 0.01421 0.01567 0.01679 Eigenvalues --- 0.01771 0.01827 0.01916 0.01965 0.02021 Eigenvalues --- 0.02037 0.02090 0.02112 0.02148 0.02159 Eigenvalues --- 0.02188 0.02196 0.02208 0.02236 0.02285 Eigenvalues --- 0.02453 0.02523 0.02586 0.02739 0.02960 Eigenvalues --- 0.03373 0.03590 0.04047 0.05000 0.05188 Eigenvalues --- 0.05364 0.05631 0.06342 0.06530 0.06775 Eigenvalues --- 0.07046 0.07473 0.08979 0.10327 0.11274 Eigenvalues --- 0.11588 0.12911 0.13616 0.14498 0.14954 Eigenvalues --- 0.15294 0.15616 0.15890 0.15956 0.15987 Eigenvalues --- 0.16199 0.17245 0.17750 0.18779 0.20740 Eigenvalues --- 0.20990 0.21738 0.22222 0.22513 0.22768 Eigenvalues --- 0.23313 0.23784 0.23979 0.24513 0.24670 Eigenvalues --- 0.25225 0.25422 0.27101 0.27449 0.27845 Eigenvalues --- 0.28791 0.29400 0.30069 0.31517 0.31931 Eigenvalues --- 0.32507 0.32919 0.34065 0.34554 0.34664 Eigenvalues --- 0.34867 0.34983 0.35259 0.35345 0.35404 Eigenvalues --- 0.35432 0.35559 0.35716 0.35860 0.35971 Eigenvalues --- 0.36203 0.36356 0.36756 0.39121 0.40728 Eigenvalues --- 0.42516 0.42754 0.45504 0.45682 0.46246 Eigenvalues --- 0.46733 0.47830 0.48505 0.49184 0.49650 Eigenvalues --- 0.50024 0.51518 0.51652 0.53007 0.53466 Eigenvalues --- 0.54297 0.55840 0.56463 0.59363 0.60792 Eigenvalues --- 0.63504 0.67257 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.23258019D-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: 0.47240 0.52760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 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-2.48518 0.00000 0.00000 -0.00000 0.00000 -2.48518 D56 0.51966 0.00000 0.00000 -0.00000 -0.00000 0.51966 D57 1.22831 -0.00000 0.00000 -0.00000 0.00000 1.22831 D58 -2.05003 -0.00000 0.00000 -0.00000 0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 0.00000 0.00000 -0.20680 D60 -2.55868 -0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 0.00000 -0.00000 -0.02292 D66 2.91626 -0.00000 -0.00000 0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 -0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 D73 2.74735 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0.00000 -0.00000 -0.00000 -0.00000 0.00455 D92 -3.13175 -0.00000 -0.00001 0.00000 -0.00001 -3.13176 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13676 D94 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D96 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13407 D100 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.689396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649460 5.299927 7.298018 2 9 0 -1.112000 7.918920 3.843945 3 9 0 3.887970 9.620497 3.884581 4 8 0 3.115886 5.624280 4.903882 5 1 0 3.257186 5.387584 3.965598 6 7 0 5.254039 7.458884 0.949398 7 7 0 4.347838 6.054558 2.457122 8 7 0 4.950354 7.089391 3.081308 9 7 0 2.054754 7.542582 8.479396 10 7 0 -0.391126 9.414573 15.445997 11 6 0 4.553210 6.322053 1.180069 12 6 0 5.482168 7.915861 2.169046 13 6 0 4.939621 7.173896 4.533765 14 6 0 3.540240 6.926832 5.063323 15 6 0 2.419409 8.004955 4.927829 16 6 0 1.063703 7.508181 4.596314 17 6 0 0.116898 8.358410 4.155758 18 6 0 0.344804 9.789795 4.256592 19 6 0 1.632269 10.179280 4.202694 20 6 0 2.658024 9.343994 4.365631 21 6 0 3.076242 7.577527 6.296752 22 6 0 2.297420 6.917378 7.365230 23 6 0 1.011364 5.521733 8.873300 24 6 0 1.324795 6.764741 9.351574 25 6 0 0.953794 7.318429 10.667674 26 6 0 0.291586 6.537845 11.624853 27 6 0 -0.057504 7.072065 12.854774 28 6 0 0.257854 8.405344 13.143950 29 6 0 0.922212 9.194902 12.199239 30 6 0 1.265644 8.649939 10.971056 31 6 0 -0.101669 8.964321 14.419089 32 1 0 4.184418 5.675252 0.397248 33 1 0 6.010473 8.819361 2.436975 34 1 0 0.834958 6.457386 4.724327 35 1 0 -0.487103 10.425555 4.554554 36 1 0 3.703381 8.371782 6.689396 37 1 0 0.448507 4.732466 9.349649 38 1 0 0.048296 5.502021 11.415201 39 1 0 -0.569513 6.464507 13.592285 40 1 0 1.164082 10.226316 12.429955 41 1 0 1.779618 9.252030 10.231463 42 1 0 5.326220 8.148757 4.819770 43 1 0 5.585222 6.391888 4.942421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139592 0.000000 3 F 5.943888 5.281734 0.000000 4 O 2.826216 4.925835 4.195812 0.000000 5 H 3.701012 5.050965 4.280422 0.977941 0.000000 6 N 7.613085 7.008315 3.892816 4.855452 4.168353 7 N 5.593298 5.933713 3.868468 2.772991 1.977341 8 N 5.646125 6.166187 2.860141 2.972137 2.558307 9 N 2.566986 5.626488 5.365700 4.194065 5.144340 10 N 9.353281 11.720250 12.329615 11.738895 12.701433 11 C 6.848782 6.460714 4.317020 4.052108 3.211244 12 C 6.916582 6.803554 2.896603 4.281351 3.817110 13 C 4.688071 6.136206 2.741034 2.421633 2.518792 14 C 3.348989 4.910648 2.960774 1.379180 1.911650 15 C 3.678015 3.695004 2.419714 2.480578 2.911768 16 C 3.538178 2.338472 3.597906 2.802701 3.115462 17 C 4.645091 1.341853 3.985898 4.126631 4.327052 18 C 5.577752 2.406809 3.566662 5.044739 5.286408 19 C 5.778357 3.573365 2.345554 4.841571 5.065267 20 C 5.096133 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002667 4.685255 2.898313 3.849535 23 C 1.714024 5.962348 7.068383 4.493974 5.398819 24 C 2.543262 6.132217 6.679313 4.928552 5.885528 25 C 3.989096 7.154815 7.740753 6.384832 7.345175 26 C 4.700826 8.026205 9.074609 7.347294 8.293496 27 C 6.077149 9.111760 10.125494 8.682348 9.635460 28 C 6.764252 9.412928 10.019493 9.154310 10.116571 29 C 6.302514 8.693509 8.838008 8.413309 9.366996 30 C 4.986091 7.548728 7.618182 7.027703 7.980328 31 C 8.197797 10.674610 11.283777 10.585258 11.547745 32 H 7.361216 6.705655 5.273930 4.631858 3.698058 33 H 7.418530 7.315735 2.691171 4.967173 4.657722 34 H 2.937177 2.588784 4.475636 2.434940 2.754512 35 H 6.193832 2.679306 4.498694 6.012969 6.304580 36 H 3.745037 5.611557 3.075768 3.328960 4.064924 37 H 2.444072 6.549920 8.098748 5.260711 6.107852 38 H 4.422190 8.031911 9.402934 7.198773 8.112130 39 H 6.774797 9.871157 11.138623 9.475045 10.415204 40 H 7.130335 9.177374 8.989438 9.034935 9.971949 41 H 4.923531 7.137158 6.698046 6.582499 7.508543 42 H 5.270304 6.515807 2.260345 3.356432 3.554517 43 H 4.715022 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142413 0.000000 10 N 15.679413 14.228786 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198668 1.340933 7.190759 14.595176 13 C 3.609399 2.432195 1.454953 4.901672 12.349668 14 C 4.488270 2.864500 2.437874 3.775629 11.377364 15 C 4.915408 3.691515 3.263982 3.600054 10.978069 16 C 5.555298 4.180275 4.192455 4.007704 11.111548 17 C 6.122100 5.108224 5.111472 4.807776 11.350907 18 C 6.361703 5.763191 5.466677 5.079957 11.219856 19 C 5.576890 5.237812 4.670611 5.041909 11.449488 20 C 4.686531 4.161522 3.462296 4.531234 11.492468 21 C 5.775038 4.321938 3.753619 2.410103 9.955203 22 C 7.085035 5.388710 5.041789 1.300436 8.874856 23 C 9.194621 7.251434 7.177769 2.308172 7.766694 24 C 9.301470 7.561522 7.250263 1.377887 6.863526 25 C 10.628110 8.973855 8.577756 2.459861 5.388414 26 C 11.808454 10.036635 9.746820 3.743282 4.831439 27 C 13.042242 11.338145 10.981784 4.881286 3.509001 28 C 13.212295 11.681715 11.180700 5.072600 2.595985 29 C 12.179384 10.793772 10.188021 4.224931 3.509210 30 C 10.851706 9.419288 8.846498 2.838539 4.832665 31 C 14.573349 13.090205 12.553229 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167343 33 H 2.153131 3.226282 2.128805 7.334080 14.511010 34 H 5.897572 4.200335 4.476094 4.094642 11.189390 35 H 7.399932 6.847006 6.547242 5.493355 10.938685 36 H 6.015438 4.867956 4.027129 2.570923 9.722678 37 H 10.054387 8.028676 8.069314 3.351734 7.732566 38 H 11.851671 9.951810 9.798147 4.099843 5.634578 39 H 13.955111 12.179501 11.888652 5.847277 3.488691 40 H 12.497585 11.269307 10.562830 4.858255 3.489142 41 H 10.071926 8.789764 8.115127 2.463260 5.650657 42 H 3.932037 3.305300 2.070214 4.945988 12.132891 43 H 4.146371 2.796716 2.086459 5.128205 12.457065 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629360 4.123023 2.682800 1.561080 0.000000 16 C 5.025365 5.057733 3.890809 2.586368 1.481426 17 C 5.716847 5.738379 4.980424 3.819996 2.454095 18 C 6.261063 5.853374 5.294534 4.365568 2.817836 19 C 5.704942 4.907190 4.481129 3.867746 2.423448 20 C 4.782432 3.852316 3.153296 2.666037 1.471744 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175752 3.881265 2.616002 2.671821 23 C 8.507114 8.406364 6.082138 4.783873 4.869879 24 C 8.797280 8.378397 6.037024 4.829448 4.722905 25 C 10.196236 9.648304 7.316594 6.184804 5.963654 26 C 11.282798 10.874436 8.502489 7.332035 7.178452 27 C 12.574576 12.065850 9.706741 8.583214 8.357143 28 C 12.881174 12.164767 9.877788 8.846275 8.505132 29 C 11.952386 11.092065 8.887268 7.932182 7.518708 30 C 10.587284 9.787406 7.557481 6.560807 6.186095 31 C 14.280096 13.503409 11.240100 10.244277 9.867128 32 H 1.080356 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072029 4.445599 34 H 5.138626 5.500288 4.171085 2.766559 2.224155 35 H 7.323294 6.900827 6.326377 5.359049 3.800848 36 H 5.939384 4.879089 2.758616 2.181424 2.210490 37 H 9.279947 9.329137 7.023063 5.722468 5.843469 38 H 11.212700 10.992951 8.606647 7.387158 7.346621 39 H 13.428540 13.008445 10.625938 9.478765 9.294053 40 H 12.381010 11.369711 9.269400 8.414273 7.924152 41 H 9.909859 8.972000 6.838715 5.934307 5.485714 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650385 22 C 3.088365 4.139078 4.661236 4.591739 3.875061 23 C 4.716071 5.576918 6.322551 6.625166 6.135165 24 C 4.820101 5.567343 6.005845 6.185837 5.769721 25 C 6.075319 6.647332 6.897862 7.102166 6.835427 26 C 7.137092 7.689757 8.054147 8.375316 8.134545 27 C 8.345625 8.795339 9.026441 9.347117 9.197897 28 C 8.632287 8.989420 8.994965 9.218564 9.148813 29 C 7.789064 8.126859 7.985796 8.088134 8.025004 30 C 6.479331 6.917579 6.872499 6.948670 6.786168 31 C 9.998267 10.283524 10.205738 10.433474 10.432261 32 H 5.543523 6.153898 6.823975 6.425042 5.615835 33 H 5.554500 6.156372 6.029308 4.912822 3.903059 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477743 4.391169 4.382846 3.706783 2.727243 37 H 5.538705 6.343023 7.178200 7.586845 7.140630 38 H 7.180038 7.801486 8.349766 8.741051 8.442030 39 H 9.202399 9.649149 9.952320 10.334979 10.190171 40 H 8.292423 8.546813 8.225912 8.240706 8.248860 41 H 5.942091 6.362184 6.168222 6.101438 5.931951 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475239 0.000000 26 C 6.101140 4.723537 3.020201 2.507349 1.401436 27 C 7.285843 5.975340 4.404333 3.778572 2.422153 28 C 7.450685 6.306146 5.207826 4.267559 2.792429 29 C 6.488074 5.517786 4.956006 3.765229 2.422362 30 C 5.126154 4.131381 3.775038 2.485999 1.400789 31 C 8.831459 7.726741 6.621634 5.705493 4.230375 32 H 6.296892 7.325054 9.051812 9.462790 10.891218 33 H 5.004972 6.456934 8.791571 8.601670 9.775848 34 H 2.958139 3.053646 4.256823 4.663242 6.006571 35 H 4.883026 5.287795 6.704061 6.300471 7.007186 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946135 38 H 6.298786 4.843971 2.718299 2.735410 2.162882 39 H 8.231351 6.870270 5.065255 4.654263 3.406317 40 H 6.949002 6.155077 5.899680 4.635166 3.406709 41 H 4.468461 3.732829 4.043506 2.677251 2.147342 42 H 2.751396 4.143585 6.476909 6.201947 7.348846 43 H 3.087868 4.117740 6.093369 6.142547 7.422070 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914585 13.233856 13.614321 12.740366 11.365449 33 H 11.060203 12.182115 12.161552 11.015137 9.765892 34 H 6.922354 8.202346 8.661273 7.960899 6.634335 35 H 8.106157 8.962371 8.855164 7.870317 6.884506 36 H 6.273947 7.337943 7.316697 6.226620 4.934830 37 H 2.908707 4.244487 5.284232 5.315816 4.317785 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616945 9.731651 9.749161 8.657151 7.387677 43 H 8.526358 9.742090 9.984985 9.069837 7.752547 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057355 5.527588 6.131627 0.000000 35 H 9.979619 7.853132 7.020149 4.186052 0.000000 36 H 8.635836 6.862492 4.858609 3.969163 5.131831 37 H 6.626501 9.746351 9.768482 4.951595 7.501970 38 H 4.586213 11.769996 11.276561 6.804363 8.461460 39 H 2.674239 14.047483 13.163681 8.978489 9.867992 40 H 2.674212 13.214411 11.194941 8.584280 8.049102 41 H 4.599807 10.737234 8.879267 6.247476 6.224345 42 H 11.057759 5.194290 2.568195 4.800133 6.248910 43 H 11.347482 4.809825 3.514359 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627851 2.240288 0.000000 39 H 8.339376 4.694283 2.459219 0.000000 40 H 6.545331 6.338985 4.959200 4.302042 0.000000 41 H 4.125765 4.793320 4.296659 4.958208 2.482235 42 H 2.485729 7.482174 8.852197 10.702961 8.919336 43 H 3.242410 6.968729 8.564245 10.616316 9.503288 41 42 43 41 H 0.000000 42 H 6.563689 0.000000 43 H 7.115967 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426774874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000041 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2482 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000173 -0.000001082 2 9 0.000000161 0.000001407 -0.000000123 3 9 0.000000161 0.000001263 0.000001053 4 8 0.000000132 0.000000883 -0.000000776 5 1 0.000000172 0.000001256 -0.000000857 6 7 0.000000451 0.000002504 0.000000254 7 7 0.000000250 0.000001822 -0.000000508 8 7 0.000000357 0.000001621 0.000000016 9 7 -0.000000181 -0.000000730 0.000000152 10 7 -0.000000598 -0.000003626 0.000000577 11 6 0.000000448 0.000002465 -0.000000404 12 6 0.000000343 0.000001987 0.000000304 13 6 0.000000142 0.000000966 0.000000061 14 6 0.000000108 0.000000707 -0.000000230 15 6 0.000000100 0.000001002 0.000000179 16 6 0.000000247 0.000001014 -0.000000094 17 6 0.000000303 0.000001057 0.000000217 18 6 0.000000238 0.000001317 0.000000752 19 6 0.000000499 0.000001101 0.000001121 20 6 0.000000228 0.000001089 0.000000756 21 6 0.000000029 0.000000268 -0.000000018 22 6 -0.000000036 -0.000000284 -0.000000330 23 6 -0.000000188 -0.000000706 -0.000000939 24 6 -0.000000214 -0.000000988 -0.000000367 25 6 -0.000000289 -0.000001583 -0.000000230 26 6 -0.000000283 -0.000001941 -0.000000711 27 6 -0.000000490 -0.000002764 -0.000000442 28 6 -0.000000414 -0.000002682 0.000000075 29 6 -0.000000273 -0.000002149 0.000000383 30 6 -0.000000351 -0.000001874 0.000000338 31 6 -0.000000651 -0.000003089 0.000000775 32 1 0.000000450 0.000002769 -0.000000660 33 1 0.000000374 0.000001813 0.000000835 34 1 0.000000131 0.000001012 -0.000000599 35 1 0.000000182 0.000001119 0.000001055 36 1 0.000000045 0.000000059 0.000000482 37 1 -0.000000256 -0.000001017 -0.000001393 38 1 -0.000000366 -0.000001885 -0.000001029 39 1 -0.000000529 -0.000002835 -0.000000632 40 1 -0.000000393 -0.000002331 0.000001097 41 1 -0.000000254 -0.000001425 0.000000712 42 1 0.000000173 0.000000824 0.000000487 43 1 0.000000128 0.000000756 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000057 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 152 DE= -3.14D-11 DEPred=-8.69D-12 R= 3.61D+00 Trust test= 3.61D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00110 0.00174 0.00206 0.00723 Eigenvalues --- 0.00836 0.01189 0.01514 0.01583 0.01637 Eigenvalues --- 0.01774 0.01818 0.01899 0.02001 0.02017 Eigenvalues --- 0.02061 0.02092 0.02113 0.02143 0.02148 Eigenvalues --- 0.02173 0.02198 0.02205 0.02227 0.02276 Eigenvalues --- 0.02443 0.02513 0.02551 0.02726 0.03028 Eigenvalues --- 0.03323 0.03723 0.04124 0.05094 0.05204 Eigenvalues --- 0.05576 0.05668 0.05997 0.06590 0.07037 Eigenvalues --- 0.07398 0.07881 0.08998 0.10520 0.11273 Eigenvalues --- 0.11839 0.13384 0.13480 0.14624 0.15034 Eigenvalues --- 0.15502 0.15688 0.15898 0.15983 0.16058 Eigenvalues --- 0.16176 0.17302 0.17525 0.19055 0.20697 Eigenvalues --- 0.20860 0.21818 0.22458 0.22711 0.23035 Eigenvalues --- 0.23330 0.23813 0.23996 0.24388 0.24689 Eigenvalues --- 0.25250 0.25544 0.25908 0.27867 0.28302 Eigenvalues --- 0.29251 0.29427 0.30879 0.31431 0.32133 Eigenvalues --- 0.32674 0.33064 0.33995 0.34581 0.34788 Eigenvalues --- 0.34936 0.35074 0.35341 0.35367 0.35424 Eigenvalues --- 0.35443 0.35638 0.35840 0.35909 0.35981 Eigenvalues --- 0.36481 0.37230 0.37370 0.38261 0.41359 Eigenvalues --- 0.42617 0.43174 0.44806 0.45805 0.46623 Eigenvalues --- 0.46879 0.47760 0.48832 0.49575 0.49966 Eigenvalues --- 0.50300 0.51998 0.52280 0.52358 0.53848 Eigenvalues --- 0.54870 0.56252 0.58766 0.59087 0.62794 Eigenvalues --- 0.66018 1.28473 2.75580 Eigenvalue 1 is 5.88D-07 Eigenvector: D87 D88 D85 D86 D92 1 0.49824 0.48906 0.47714 0.46796 0.07005 D83 D90 D99 D57 D4 1 0.06205 0.06092 -0.05497 0.04969 -0.04629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.71487985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21613 0.78387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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-0.00000 3.06602 D55 -2.48518 0.00000 -0.00000 -0.00000 -0.00000 -2.48519 D56 0.51966 0.00000 0.00000 -0.00000 -0.00000 0.51966 D57 1.22831 0.00000 -0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 0.00000 -0.00000 -0.00000 -0.00000 -2.05003 D59 -0.20680 0.00000 -0.00000 0.00000 -0.00000 -0.20680 D60 -2.55868 0.00000 -0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 0.00000 -0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21011 0.00000 0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 -0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 -0.00000 -0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 0.00000 0.00000 -0.27011 D72 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 D73 2.74735 0.00000 0.00000 0.00000 0.00000 2.74735 D74 -0.25195 -0.00000 -0.00000 0.00000 -0.00000 -0.25196 D75 -0.11177 0.00000 -0.00000 0.00000 -0.00000 -0.11177 D76 3.01657 -0.00000 -0.00000 0.00000 -0.00000 3.01656 D77 1.20787 0.00000 -0.00000 0.00000 -0.00000 1.20787 D78 -1.94699 0.00000 -0.00000 0.00000 -0.00000 -1.94699 D79 -2.72919 0.00000 -0.00000 0.00000 -0.00000 -2.72919 D80 0.39914 0.00000 -0.00000 0.00000 -0.00000 0.39914 D81 0.00798 -0.00000 0.00000 -0.00000 0.00000 0.00798 D82 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13312 0.00000 0.00000 0.00000 0.00001 -3.13312 D84 0.00277 0.00000 0.00000 0.00000 0.00000 0.00278 D85 -3.06505 0.00000 0.00004 0.00000 0.00004 -3.06502 D86 0.07788 0.00000 0.00004 0.00000 0.00004 0.07791 D87 0.08248 0.00000 0.00004 0.00000 0.00004 0.08252 D88 -3.05778 0.00000 0.00004 -0.00000 0.00004 -3.05774 D89 -3.13571 -0.00000 0.00000 -0.00000 0.00000 -3.13571 D90 0.01117 0.00000 0.00000 -0.00000 0.00000 0.01117 D91 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D92 -3.13176 0.00000 0.00000 -0.00000 0.00000 -3.13175 D93 3.13676 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D100 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.752233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649448 5.299930 7.298014 2 9 0 -1.111996 7.918940 3.843941 3 9 0 3.887981 9.620495 3.884586 4 8 0 3.115877 5.624280 4.903880 5 1 0 3.257177 5.387584 3.965595 6 7 0 5.254041 7.458880 0.949400 7 7 0 4.347833 6.054554 2.457121 8 7 0 4.950354 7.089384 3.081309 9 7 0 2.054753 7.542581 8.479396 10 7 0 -0.391128 9.414570 15.445998 11 6 0 4.553207 6.322051 1.180068 12 6 0 5.482172 7.915853 2.169049 13 6 0 4.939620 7.173887 4.533766 14 6 0 3.540238 6.926829 5.063323 15 6 0 2.419411 8.004958 4.927830 16 6 0 1.063704 7.508190 4.596312 17 6 0 0.116903 8.358424 4.155756 18 6 0 0.344815 9.789808 4.256592 19 6 0 1.632282 10.179287 4.202697 20 6 0 2.658033 9.343996 4.365633 21 6 0 3.076242 7.577525 6.296752 22 6 0 2.297416 6.917377 7.365229 23 6 0 1.011353 5.521736 8.873296 24 6 0 1.324791 6.764741 9.351573 25 6 0 0.953793 7.318428 10.667674 26 6 0 0.291622 6.537831 11.624868 27 6 0 -0.057469 7.072051 12.854789 28 6 0 0.257853 8.405342 13.143950 29 6 0 0.922176 9.194912 12.199225 30 6 0 1.265608 8.649949 10.971041 31 6 0 -0.101670 8.964318 14.419089 32 1 0 4.184412 5.675253 0.397247 33 1 0 6.010481 8.819350 2.436979 34 1 0 0.834954 6.457397 4.724324 35 1 0 -0.487089 10.425572 4.554554 36 1 0 3.703384 8.371776 6.689398 37 1 0 0.448488 4.732473 9.349642 38 1 0 0.048363 5.501998 11.415228 39 1 0 -0.569449 6.464483 13.592312 40 1 0 1.164018 10.226335 12.429930 41 1 0 1.779555 9.252050 10.231437 42 1 0 5.326224 8.148746 4.819773 43 1 0 5.585216 6.391876 4.942422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139592 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826215 4.925835 4.195812 0.000000 5 H 3.701012 5.050965 4.280422 0.977941 0.000000 6 N 7.613084 7.008313 3.892816 4.855451 4.168353 7 N 5.593298 5.933713 3.868469 2.772991 1.977341 8 N 5.646125 6.166187 2.860142 2.972137 2.558307 9 N 2.566987 5.626490 5.365699 4.194065 5.144340 10 N 9.353281 11.720251 12.329616 11.738894 12.701433 11 C 6.848781 6.460713 4.317021 4.052107 3.211244 12 C 6.916582 6.803553 2.896604 4.281350 3.817110 13 C 4.688071 6.136206 2.741034 2.421632 2.518792 14 C 3.348989 4.910647 2.960774 1.379180 1.911650 15 C 3.678014 3.695004 2.419714 2.480578 2.911768 16 C 3.538177 2.338472 3.597906 2.802701 3.115462 17 C 4.645091 1.341852 3.985899 4.126631 4.327052 18 C 5.577752 2.406809 3.566662 5.044739 5.286408 19 C 5.778357 3.573365 2.345554 4.841570 5.065266 20 C 5.096133 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002668 4.685255 2.898313 3.849535 23 C 1.714024 5.962349 7.068383 4.493974 5.398819 24 C 2.543262 6.132220 6.679312 4.928551 5.885527 25 C 3.989095 7.154819 7.740753 6.384832 7.345175 26 C 4.700826 8.026234 9.074612 7.347291 8.293494 27 C 6.077148 9.111785 10.125497 8.682346 9.635459 28 C 6.764251 9.412930 10.019494 9.154309 10.116571 29 C 6.302514 8.693488 8.838005 8.413311 9.366997 30 C 4.986090 7.548704 7.618179 7.027704 7.980329 31 C 8.197797 10.674611 11.283778 10.585258 11.547745 32 H 7.361216 6.705653 5.273930 4.631858 3.698058 33 H 7.418529 7.315734 2.691172 4.967172 4.657722 34 H 2.937176 2.588784 4.475637 2.434940 2.754512 35 H 6.193832 2.679306 4.498694 6.012969 6.304580 36 H 3.745037 5.611557 3.075767 3.328960 4.064924 37 H 2.444073 6.549919 8.098747 5.260712 6.107853 38 H 4.422189 8.031963 9.402938 7.198767 8.112127 39 H 6.774797 9.871197 11.138628 9.475042 10.415203 40 H 7.130335 9.177337 8.989434 9.034938 9.971950 41 H 4.923530 7.137111 6.698039 6.582502 7.508544 42 H 5.270304 6.515807 2.260346 3.356432 3.554517 43 H 4.715021 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142413 0.000000 10 N 15.679413 14.228787 13.668338 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198669 1.340933 7.190759 14.595177 13 C 3.609399 2.432195 1.454953 4.901672 12.349669 14 C 4.488269 2.864500 2.437874 3.775629 11.377365 15 C 4.915407 3.691515 3.263983 3.600054 10.978069 16 C 5.555297 4.180276 4.192456 4.007705 11.111548 17 C 6.122098 5.108224 5.111472 4.807778 11.350908 18 C 6.361701 5.763191 5.466678 5.079960 11.219858 19 C 5.576889 5.237812 4.670612 5.041911 11.449489 20 C 4.686530 4.161522 3.462297 4.531235 11.492469 21 C 5.775038 4.321938 3.753619 2.410103 9.955204 22 C 7.085034 5.388710 5.041789 1.300436 8.874856 23 C 9.194621 7.251434 7.177769 2.308172 7.766693 24 C 9.301470 7.561522 7.250263 1.377887 6.863526 25 C 10.628109 8.973855 8.577756 2.459861 5.388414 26 C 11.808453 10.036633 9.746815 3.743281 4.831439 27 C 13.042241 11.338143 10.981781 4.881285 3.509001 28 C 13.212295 11.681715 11.180700 5.072600 2.595985 29 C 12.179385 10.793774 10.188025 4.224932 3.509210 30 C 10.851707 9.419290 8.846502 2.838540 4.832665 31 C 14.573349 13.090206 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167343 33 H 2.153131 3.226282 2.128805 7.334080 14.511012 34 H 5.897571 4.200335 4.476095 4.094643 11.189389 35 H 7.399930 6.847006 6.547243 5.493358 10.938687 36 H 6.015437 4.867956 4.027129 2.570923 9.722679 37 H 10.054387 8.028676 8.069314 3.351734 7.732564 38 H 11.851667 9.951806 9.798138 4.099840 5.634579 39 H 13.955109 12.179498 11.888646 5.847276 3.488691 40 H 12.497586 11.269310 10.562837 4.858257 3.489141 41 H 10.071927 8.789768 8.115135 2.463263 5.650657 42 H 3.932037 3.305301 2.070214 4.945988 12.132892 43 H 4.146372 2.796716 2.086459 5.128204 12.457065 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622996 1.516489 0.000000 15 C 4.629360 4.123023 2.682800 1.561080 0.000000 16 C 5.025364 5.057733 3.890809 2.586368 1.481426 17 C 5.716846 5.738379 4.980424 3.819995 2.454095 18 C 6.261062 5.853373 5.294535 4.365568 2.817836 19 C 5.704941 4.907190 4.481130 3.867746 2.423448 20 C 4.782432 3.852315 3.153297 2.666037 1.471743 21 C 5.471571 4.789666 2.596771 1.469709 1.577363 22 C 6.610538 6.175752 3.881265 2.616002 2.671821 23 C 8.507114 8.406364 6.082138 4.783873 4.869879 24 C 8.797280 8.378396 6.037023 4.829448 4.722905 25 C 10.196235 9.648304 7.316593 6.184804 5.963654 26 C 11.282798 10.874432 8.502481 7.332033 7.178459 27 C 12.574575 12.065847 9.706734 8.583212 8.357149 28 C 12.881174 12.164768 9.877788 8.846275 8.505133 29 C 11.952386 11.092068 8.887275 7.932184 7.518703 30 C 10.587284 9.787410 7.557489 6.560810 6.186088 31 C 14.280096 13.503409 11.240100 10.244277 9.867129 32 H 1.080356 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072029 4.445600 34 H 5.138626 5.500288 4.171085 2.766558 2.224155 35 H 7.323293 6.900826 6.326378 5.359049 3.800848 36 H 5.939384 4.879089 2.758616 2.181424 2.210490 37 H 9.279947 9.329137 7.023064 5.722469 5.843468 38 H 11.212698 10.992943 8.606632 7.387153 7.346633 39 H 13.428540 13.008441 10.625927 9.478762 9.294062 40 H 12.381011 11.369717 9.269413 8.414277 7.924143 41 H 9.909859 8.972006 6.838729 5.934312 5.485700 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650385 22 C 3.088366 4.139079 4.661237 4.591739 3.875061 23 C 4.716072 5.576919 6.322552 6.625167 6.135165 24 C 4.820102 5.567346 6.005848 6.185839 5.769721 25 C 6.075321 6.647335 6.897866 7.102169 6.835429 26 C 7.137108 7.689781 8.054171 8.375333 8.134553 27 C 8.345638 8.795359 9.026463 9.347132 9.197905 28 C 8.632288 8.989422 8.994968 9.218566 9.148814 29 C 7.789052 8.126843 7.985779 8.088121 8.024998 30 C 6.479317 6.917559 6.872479 6.948656 6.786160 31 C 9.998267 10.283525 10.205740 10.433476 10.432262 32 H 5.543522 6.153896 6.823974 6.425040 5.615835 33 H 5.554500 6.156372 6.029308 4.912822 3.903059 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706784 2.727243 37 H 5.538704 6.343022 7.178200 7.586844 7.140629 38 H 7.180065 7.801526 8.349806 8.741078 8.442044 39 H 9.202419 9.649180 9.952353 10.335002 10.190183 40 H 8.292402 8.546783 8.225880 8.240683 8.248848 41 H 5.942063 6.362144 6.168179 6.101407 5.931933 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101139 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267558 2.792429 29 C 6.488075 5.517786 4.956004 3.765229 2.422362 30 C 5.126155 4.131382 3.775037 2.485999 1.400789 31 C 8.831460 7.726741 6.621633 5.705493 4.230375 32 H 6.296892 7.325053 9.051811 9.462789 10.891217 33 H 5.004971 6.456934 8.791571 8.601669 9.775848 34 H 2.958139 3.053646 4.256823 4.663243 6.006572 35 H 4.883027 5.287796 6.704063 6.300474 7.007191 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298782 4.843968 2.718300 2.735409 2.162882 39 H 8.231349 6.870268 5.065256 4.654263 3.406317 40 H 6.949005 6.155078 5.899679 4.635166 3.406709 41 H 4.468464 3.732831 4.043504 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201946 7.348845 43 H 3.087868 4.117739 6.093368 6.142545 7.422068 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914586 13.233857 13.614320 12.740364 11.365447 33 H 11.060198 12.182111 12.161553 11.015141 9.765897 34 H 6.922369 8.202358 8.661273 7.960888 6.634322 35 H 8.106186 8.962398 8.855168 7.870295 6.884482 36 H 6.273942 7.337939 7.316697 6.226626 4.934836 37 H 2.908708 4.244487 5.284230 5.315812 4.317782 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616936 9.731644 9.749161 8.657159 7.387686 43 H 8.526343 9.742078 9.984984 9.069848 7.752559 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451780 4.168978 0.000000 34 H 10.057355 5.527587 6.131627 0.000000 35 H 9.979622 7.853131 7.020149 4.186052 0.000000 36 H 8.635837 6.862492 4.858609 3.969163 5.131832 37 H 6.626498 9.746351 9.768482 4.951594 7.501970 38 H 4.586214 11.769997 11.276552 6.804388 8.461509 39 H 2.674239 14.047485 13.163674 8.978508 9.868033 40 H 2.674212 13.214409 11.194949 8.584261 8.049062 41 H 4.599808 10.737230 8.879276 6.247451 6.224293 42 H 11.057760 5.194290 2.568195 4.800133 6.248911 43 H 11.347482 4.809826 3.514360 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627841 2.240293 0.000000 39 H 8.339370 4.694283 2.459220 0.000000 40 H 6.545340 6.338981 4.959200 4.302043 0.000000 41 H 4.125778 4.793316 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852181 10.702949 8.919351 43 H 3.242410 6.968729 8.564218 10.616297 9.503307 41 42 43 41 H 0.000000 42 H 6.563707 0.000000 43 H 7.115991 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426758863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000029 0.000022 -0.000014 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2679 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3393. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000163 -0.000000977 2 9 0.000000277 0.000001406 -0.000000095 3 9 0.000000346 0.000001265 0.000000989 4 8 0.000000098 0.000000870 -0.000000802 5 1 0.000000175 0.000001254 -0.000000863 6 7 0.000000476 0.000002504 0.000000070 7 7 0.000000323 0.000001921 -0.000000469 8 7 0.000000265 0.000001546 -0.000000048 9 7 -0.000000075 -0.000000687 -0.000000088 10 7 -0.000000591 -0.000003645 0.000000587 11 6 0.000000415 0.000002441 -0.000000321 12 6 0.000000336 0.000001941 0.000000457 13 6 0.000000153 0.000000961 0.000000007 14 6 0.000000187 0.000000720 -0.000000151 15 6 0.000000180 0.000000793 0.000000222 16 6 0.000000113 0.000001027 -0.000000158 17 6 0.000000243 0.000001368 0.000000160 18 6 0.000000226 0.000001092 0.000000846 19 6 0.000000124 0.000001304 0.000001062 20 6 0.000000288 0.000001049 0.000000837 21 6 0.000000024 0.000000235 0.000000104 22 6 -0.000000067 -0.000000156 -0.000000261 23 6 -0.000000223 -0.000000858 -0.000001002 24 6 -0.000000204 -0.000001054 -0.000000449 25 6 -0.000000291 -0.000001593 -0.000000196 26 6 -0.000000416 -0.000002009 -0.000000572 27 6 -0.000000469 -0.000002500 -0.000000390 28 6 -0.000000438 -0.000002659 0.000000192 29 6 -0.000000376 -0.000002269 0.000000650 30 6 -0.000000270 -0.000001711 0.000000397 31 6 -0.000000570 -0.000003200 0.000000415 32 1 0.000000453 0.000002780 -0.000000679 33 1 0.000000377 0.000001858 0.000000826 34 1 0.000000146 0.000000969 -0.000000592 35 1 0.000000298 0.000001066 0.000001009 36 1 0.000000040 0.000000066 0.000000445 37 1 -0.000000248 -0.000001021 -0.000001380 38 1 -0.000000405 -0.000001895 -0.000001062 39 1 -0.000000539 -0.000002827 -0.000000706 40 1 -0.000000353 -0.000002378 0.000001062 41 1 -0.000000209 -0.000001432 0.000000688 42 1 0.000000171 0.000000839 0.000000489 43 1 0.000000114 0.000000778 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000024 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 153 DE= 1.36D-12 DEPred=-1.75D-11 R=-7.79D-02 Trust test=-7.79D-02 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00002 0.00027 0.00206 0.00239 0.00689 Eigenvalues --- 0.00750 0.01141 0.01342 0.01419 0.01656 Eigenvalues --- 0.01769 0.01826 0.01895 0.01962 0.01999 Eigenvalues --- 0.02043 0.02089 0.02110 0.02150 0.02156 Eigenvalues --- 0.02179 0.02196 0.02210 0.02223 0.02274 Eigenvalues --- 0.02461 0.02524 0.02569 0.02767 0.02945 Eigenvalues --- 0.03124 0.03463 0.04052 0.04856 0.05157 Eigenvalues --- 0.05440 0.05534 0.06214 0.06297 0.06621 Eigenvalues --- 0.07068 0.07418 0.08914 0.09559 0.10307 Eigenvalues --- 0.11566 0.12792 0.13596 0.14585 0.14846 Eigenvalues --- 0.15371 0.15615 0.15833 0.15962 0.15987 Eigenvalues --- 0.16179 0.17172 0.17575 0.18284 0.20223 Eigenvalues --- 0.20838 0.21768 0.21876 0.22356 0.22766 Eigenvalues --- 0.23287 0.23779 0.23992 0.24206 0.24618 Eigenvalues --- 0.24783 0.25416 0.25836 0.27497 0.27787 Eigenvalues --- 0.28910 0.29513 0.29986 0.30490 0.31569 Eigenvalues --- 0.32024 0.32632 0.33403 0.34152 0.34625 Eigenvalues --- 0.34850 0.34981 0.35232 0.35294 0.35384 Eigenvalues --- 0.35425 0.35519 0.35575 0.35871 0.35956 Eigenvalues --- 0.35970 0.36286 0.36993 0.39488 0.39663 Eigenvalues --- 0.42067 0.42611 0.44148 0.45663 0.45742 Eigenvalues --- 0.46803 0.46927 0.47898 0.48817 0.49377 Eigenvalues --- 0.50070 0.51040 0.51751 0.52772 0.53202 Eigenvalues --- 0.53889 0.54578 0.56368 0.59196 0.59589 Eigenvalues --- 0.62952 0.66938 1.28911 Eigenvalue 1 is 1.71D-05 Eigenvector: D85 D87 D86 D88 D77 1 0.38765 0.38707 0.35729 0.35671 0.17091 D75 D79 D25 D7 D6 1 0.15635 0.15523 0.15065 -0.14949 -0.14889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.70421039D-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: 0.84387 0.15613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 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0.00000 3.06602 D55 -2.48519 0.00000 0.00000 0.00000 0.00000 -2.48518 D56 0.51966 -0.00000 0.00000 0.00000 0.00000 0.51966 D57 1.22831 -0.00000 0.00000 0.00000 0.00000 1.22832 D58 -2.05003 -0.00000 0.00000 0.00000 0.00000 -2.05003 D59 -0.20680 -0.00000 0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 -0.00000 0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 -0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 0.00000 0.00000 2.91626 D67 -2.83403 0.00000 0.00000 0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 -0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 -0.00000 0.00000 0.00000 -0.27011 D72 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 D73 2.74735 -0.00000 -0.00000 -0.00000 -0.00000 2.74735 D74 -0.25196 -0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11177 -0.00000 0.00000 -0.00001 -0.00001 -0.11178 D76 3.01656 -0.00000 0.00000 -0.00001 -0.00001 3.01656 D77 1.20787 -0.00000 0.00000 -0.00001 -0.00001 1.20786 D78 -1.94699 0.00000 0.00000 -0.00001 -0.00000 -1.94699 D79 -2.72919 -0.00000 0.00000 -0.00001 -0.00001 -2.72920 D80 0.39914 -0.00000 0.00000 -0.00001 -0.00000 0.39914 D81 0.00798 0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13312 -0.00000 -0.00000 0.00000 -0.00000 -3.13312 D84 0.00278 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D85 -3.06502 -0.00000 -0.00001 0.00000 -0.00000 -3.06502 D86 0.07791 -0.00000 -0.00001 0.00000 -0.00000 0.07791 D87 0.08252 -0.00000 -0.00001 0.00001 -0.00000 0.08252 D88 -3.05774 -0.00000 -0.00001 0.00001 -0.00000 -3.05774 D89 -3.13571 0.00000 -0.00000 0.00000 0.00000 -3.13571 D90 0.01117 -0.00000 -0.00000 0.00000 0.00000 0.01117 D91 0.00455 0.00000 -0.00000 0.00000 -0.00000 0.00455 D92 -3.13175 -0.00000 -0.00000 0.00000 -0.00000 -3.13175 D93 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00353 D96 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D100 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 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=-9.533022D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649440 5.299933 7.298010 2 9 0 -1.111997 7.918936 3.843936 3 9 0 3.887978 9.620496 3.884584 4 8 0 3.115878 5.624281 4.903879 5 1 0 3.257182 5.387583 3.965596 6 7 0 5.254043 7.458879 0.949402 7 7 0 4.347838 6.054553 2.457124 8 7 0 4.950356 7.089385 3.081311 9 7 0 2.054754 7.542581 8.479397 10 7 0 -0.391122 9.414569 15.446000 11 6 0 4.553212 6.322049 1.180071 12 6 0 5.482172 7.915855 2.169050 13 6 0 4.939620 7.173890 4.533768 14 6 0 3.540237 6.926830 5.063323 15 6 0 2.419410 8.004957 4.927828 16 6 0 1.063703 7.508188 4.596308 17 6 0 0.116902 8.358422 4.155752 18 6 0 0.344812 9.789805 4.256591 19 6 0 1.632278 10.179286 4.202697 20 6 0 2.658030 9.343996 4.365632 21 6 0 3.076239 7.577526 6.296751 22 6 0 2.297414 6.917378 7.365228 23 6 0 1.011347 5.521739 8.873294 24 6 0 1.324790 6.764742 9.351573 25 6 0 0.953794 7.318428 10.667675 26 6 0 0.291618 6.537833 11.624867 27 6 0 -0.057471 7.072052 12.854788 28 6 0 0.257857 8.405341 13.143952 29 6 0 0.922184 9.194910 12.199228 30 6 0 1.265614 8.649947 10.971044 31 6 0 -0.101666 8.964317 14.419092 32 1 0 4.184419 5.675248 0.397250 33 1 0 6.010478 8.819353 2.436979 34 1 0 0.834955 6.457394 4.724318 35 1 0 -0.487094 10.425567 4.554553 36 1 0 3.703380 8.371779 6.689397 37 1 0 0.448480 4.732477 9.349639 38 1 0 0.048355 5.502001 11.415225 39 1 0 -0.569454 6.464485 13.592310 40 1 0 1.164030 10.226332 12.429935 41 1 0 1.779564 9.252047 10.231441 42 1 0 5.326222 8.148750 4.819774 43 1 0 5.585217 6.391880 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139586 0.000000 3 F 5.943887 5.281733 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701013 5.050967 4.280423 0.977941 0.000000 6 N 7.613083 7.008312 3.892816 4.855450 4.168351 7 N 5.593298 5.933714 3.868471 2.772990 1.977339 8 N 5.646126 6.166187 2.860143 2.972136 2.558306 9 N 2.566987 5.626496 5.365701 4.194065 5.144341 10 N 9.353281 11.720260 12.329616 11.738895 12.701434 11 C 6.848780 6.460713 4.317023 4.052105 3.211241 12 C 6.916582 6.803551 2.896604 4.281349 3.817108 13 C 4.688073 6.136206 2.741035 2.421632 2.518791 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678012 3.695004 2.419714 2.480577 2.911769 16 C 3.538173 2.338471 3.597905 2.802700 3.115463 17 C 4.645085 1.341853 3.985898 4.126631 4.327054 18 C 5.577745 2.406809 3.566662 5.044739 5.286410 19 C 5.778352 3.573365 2.345554 4.841570 5.065269 20 C 5.096130 4.063996 1.349307 3.786241 4.021469 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002669 4.685256 2.898314 3.849536 23 C 1.714024 5.962347 7.068383 4.493975 5.398821 24 C 2.543262 6.132223 6.679313 4.928552 5.885529 25 C 3.989095 7.154825 7.740754 6.384832 7.345176 26 C 4.700826 8.026237 9.074613 7.347292 8.293496 27 C 6.077148 9.111789 10.125497 8.682347 9.635460 28 C 6.764252 9.412938 10.019495 9.154310 10.116572 29 C 6.302514 8.693498 8.838007 8.413311 9.366998 30 C 4.986090 7.548715 7.618180 7.027704 7.980330 31 C 8.197797 10.674620 11.283779 10.585258 11.547747 32 H 7.361214 6.705654 5.273932 4.631856 3.698056 33 H 7.418530 7.315731 2.691171 4.967172 4.657720 34 H 2.937174 2.588783 4.475636 2.434939 2.754512 35 H 6.193824 2.679306 4.498694 6.012968 6.304582 36 H 3.745038 5.611557 3.075768 3.328960 4.064924 37 H 2.444073 6.549915 8.098747 5.260713 6.107855 38 H 4.422189 8.031962 9.402939 7.198769 8.112129 39 H 6.774797 9.871200 11.138628 9.475043 10.415204 40 H 7.130335 9.177350 8.989436 9.034938 9.971951 41 H 4.923530 7.137124 6.698041 6.582502 7.508545 42 H 5.270307 6.515807 2.260346 3.356432 3.554517 43 H 4.715026 6.956382 3.797843 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613640 6.142412 0.000000 10 N 15.679413 14.228786 13.668336 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411907 12 C 1.322275 2.198669 1.340933 7.190758 14.595175 13 C 3.609399 2.432194 1.454953 4.901670 12.349667 14 C 4.488268 2.864500 2.437874 3.775628 11.377365 15 C 4.915406 3.691516 3.263983 3.600057 10.978071 16 C 5.555295 4.180276 4.192455 4.007710 11.111554 17 C 6.122097 5.108226 5.111473 4.807783 11.350914 18 C 6.361703 5.763194 5.466680 5.079962 11.219861 19 C 5.576892 5.237816 4.670614 5.041911 11.449490 20 C 4.686531 4.161525 3.462298 4.531236 11.492470 21 C 5.775037 4.321938 3.753619 2.410102 9.955204 22 C 7.085034 5.388710 5.041789 1.300436 8.874856 23 C 9.194620 7.251434 7.177769 2.308172 7.766693 24 C 9.301469 7.561522 7.250262 1.377886 6.863526 25 C 10.628109 8.973854 8.577755 2.459862 5.388414 26 C 11.808452 10.036633 9.746815 3.743281 4.831439 27 C 13.042241 11.338143 10.981780 4.881285 3.509002 28 C 13.212295 11.681714 11.180700 5.072600 2.595985 29 C 12.179384 10.793773 10.188024 4.224932 3.509209 30 C 10.851706 9.419290 8.846501 2.838540 4.832665 31 C 14.573349 13.090205 12.553229 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167343 33 H 2.153131 3.226282 2.128805 7.334079 14.511010 34 H 5.897567 4.200333 4.476093 4.094650 11.189398 35 H 7.399932 6.847009 6.547244 5.493360 10.938691 36 H 6.015437 4.867956 4.027129 2.570921 9.722678 37 H 10.054386 8.028676 8.069315 3.351734 7.732564 38 H 11.851667 9.951806 9.798139 4.099840 5.634579 39 H 13.955109 12.179498 11.888646 5.847276 3.488692 40 H 12.497586 11.269309 10.562835 4.858257 3.489141 41 H 10.071927 8.789767 8.115133 2.463263 5.650657 42 H 3.932037 3.305300 2.070214 4.945986 12.132889 43 H 4.146372 2.796716 2.086459 5.128201 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622995 1.516489 0.000000 15 C 4.629360 4.123022 2.682800 1.561080 0.000000 16 C 5.025363 5.057731 3.890809 2.586368 1.481427 17 C 5.716847 5.738377 4.980424 3.819996 2.454095 18 C 6.261065 5.853374 5.294535 4.365568 2.817836 19 C 5.704946 4.907191 4.481130 3.867746 2.423448 20 C 4.782434 3.852316 3.153297 2.666037 1.471744 21 C 5.471571 4.789666 2.596771 1.469709 1.577363 22 C 6.610538 6.175751 3.881265 2.616002 2.671821 23 C 8.507113 8.406364 6.082139 4.783873 4.869878 24 C 8.797279 8.378396 6.037022 4.829448 4.722906 25 C 10.196235 9.648303 7.316592 6.184804 5.963656 26 C 11.282797 10.874432 8.502481 7.332033 7.178460 27 C 12.574575 12.065847 9.706733 8.583212 8.357150 28 C 12.881174 12.164767 9.877786 8.846275 8.505135 29 C 11.952386 11.092067 8.887272 7.932184 7.518706 30 C 10.587284 9.787408 7.557486 6.560809 6.186091 31 C 14.280096 13.503408 11.240098 10.244277 9.867131 32 H 1.080356 3.137476 4.463971 4.873773 5.391562 33 H 3.152772 1.080372 2.872422 4.072028 4.445598 34 H 5.138622 5.500284 4.171085 2.766559 2.224155 35 H 7.323297 6.900827 6.326378 5.359049 3.800848 36 H 5.939384 4.879089 2.758616 2.181424 2.210490 37 H 9.279947 9.329138 7.023065 5.722470 5.843467 38 H 11.212698 10.992943 8.606633 7.387154 7.346633 39 H 13.428539 13.008440 10.625927 9.478763 9.294063 40 H 12.381011 11.369715 9.269409 8.414277 7.924146 41 H 9.909859 8.972004 6.838726 5.934311 5.485704 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638578 2.650385 22 C 3.088367 4.139079 4.661235 4.591738 3.875061 23 C 4.716071 5.576917 6.322548 6.625163 6.135164 24 C 4.820105 5.567348 6.005848 6.185838 5.769721 25 C 6.075325 6.647339 6.897867 7.102168 6.835429 26 C 7.137110 7.689782 8.054170 8.375331 8.134553 27 C 8.345642 8.795362 9.026462 9.347131 9.197905 28 C 8.632293 8.989428 8.994971 9.218567 9.148815 29 C 7.789060 8.126851 7.985784 8.088124 8.025000 30 C 6.479324 6.917567 6.872484 6.948658 6.786162 31 C 9.998273 10.283531 10.205743 10.433477 10.432264 32 H 5.543521 6.153898 6.823978 6.425045 5.615838 33 H 5.554497 6.156369 6.029307 4.912822 3.903058 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706782 2.727242 37 H 5.538703 6.343018 7.178194 7.586839 7.140627 38 H 7.180066 7.801524 8.349802 8.741074 8.442043 39 H 9.202421 9.649181 9.952351 10.334999 10.190183 40 H 8.292411 8.546793 8.225888 8.240687 8.248851 41 H 5.942072 6.362154 6.168187 6.101412 5.931937 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101139 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267559 2.792429 29 C 6.488075 5.517786 4.956004 3.765229 2.422362 30 C 5.126155 4.131382 3.775037 2.485999 1.400789 31 C 8.831460 7.726741 6.621633 5.705493 4.230375 32 H 6.296892 7.325053 9.051810 9.462789 10.891217 33 H 5.004971 6.456934 8.791571 8.601669 9.775847 34 H 2.958141 3.053650 4.256826 4.663249 6.006579 35 H 4.883025 5.287794 6.704057 6.300473 7.007192 36 H 1.085502 2.132784 4.487669 3.915027 4.949390 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298782 4.843969 2.718301 2.735409 2.162882 39 H 8.231349 6.870269 5.065256 4.654263 3.406317 40 H 6.949004 6.155078 5.899679 4.635166 3.406709 41 H 4.468464 3.732830 4.043504 2.677251 2.147342 42 H 2.751396 4.143584 6.476909 6.201946 7.348844 43 H 3.087868 4.117739 6.093370 6.142544 7.422065 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914585 13.233857 13.614321 12.740365 11.365447 33 H 11.060198 12.182111 12.161551 11.015139 9.765895 34 H 6.922374 8.202364 8.661281 7.960897 6.634331 35 H 8.106184 8.962397 8.855171 7.870302 6.884488 36 H 6.273941 7.337939 7.316696 6.226623 4.934834 37 H 2.908708 4.244487 5.284230 5.315812 4.317782 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616935 9.731643 9.749159 8.657156 7.387683 43 H 8.526343 9.742076 9.984981 9.069843 7.752554 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057363 5.527584 6.131624 0.000000 35 H 9.979626 7.853135 7.020148 4.186052 0.000000 36 H 8.635835 6.862492 4.858609 3.969165 5.131830 37 H 6.626498 9.746350 9.768482 4.951596 7.501962 38 H 4.586214 11.769996 11.276552 6.804392 8.461503 39 H 2.674239 14.047484 13.163674 8.978513 9.868030 40 H 2.674212 13.214410 11.194946 8.584272 8.049072 41 H 4.599808 10.737231 8.879273 6.247462 6.224303 42 H 11.057758 5.194290 2.568196 4.800133 6.248910 43 H 11.347479 4.809825 3.514361 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627841 2.240293 0.000000 39 H 8.339370 4.694283 2.459220 0.000000 40 H 6.545338 6.338981 4.959200 4.302042 0.000000 41 H 4.125775 4.793315 4.296659 4.958208 2.482235 42 H 2.485729 7.482176 8.852182 10.702949 8.919346 43 H 3.242410 6.968731 8.564220 10.616296 9.503301 41 42 43 41 H 0.000000 42 H 6.563702 0.000000 43 H 7.115985 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426219540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000002 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2679 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2023 754. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000000169 -0.000000990 2 9 0.000000328 0.000001430 -0.000000067 3 9 0.000000448 0.000001281 0.000000977 4 8 0.000000103 0.000000775 -0.000000682 5 1 0.000000142 0.000001282 -0.000000892 6 7 0.000000496 0.000002523 0.000000004 7 7 0.000000348 0.000001993 -0.000000524 8 7 0.000000189 0.000001479 -0.000000073 9 7 -0.000000195 -0.000000594 -0.000000174 10 7 -0.000000664 -0.000003678 0.000000588 11 6 0.000000370 0.000002463 -0.000000274 12 6 0.000000400 0.000001905 0.000000444 13 6 0.000000211 0.000000938 0.000000059 14 6 0.000000123 0.000000789 -0.000000129 15 6 0.000000224 0.000000699 0.000000216 16 6 0.000000087 0.000001064 -0.000000169 17 6 0.000000184 0.000001448 0.000000135 18 6 0.000000177 0.000001039 0.000000845 19 6 0.000000059 0.000001310 0.000001021 20 6 0.000000248 0.000001053 0.000000890 21 6 0.000000075 0.000000170 0.000000117 22 6 -0.000000079 -0.000000143 -0.000000265 23 6 -0.000000228 -0.000000896 -0.000000971 24 6 -0.000000173 -0.000001085 -0.000000453 25 6 -0.000000321 -0.000001612 -0.000000176 26 6 -0.000000394 -0.000002063 -0.000000523 27 6 -0.000000478 -0.000002585 -0.000000409 28 6 -0.000000471 -0.000002720 0.000000160 29 6 -0.000000380 -0.000002201 0.000000558 30 6 -0.000000282 -0.000001629 0.000000400 31 6 -0.000000467 -0.000003100 0.000000475 32 1 0.000000449 0.000002790 -0.000000676 33 1 0.000000388 0.000001852 0.000000835 34 1 0.000000158 0.000000991 -0.000000560 35 1 0.000000341 0.000001039 0.000001008 36 1 0.000000049 0.000000054 0.000000425 37 1 -0.000000242 -0.000001027 -0.000001379 38 1 -0.000000362 -0.000001887 -0.000001050 39 1 -0.000000512 -0.000002841 -0.000000693 40 1 -0.000000377 -0.000002362 0.000001057 41 1 -0.000000228 -0.000001428 0.000000695 42 1 0.000000176 0.000000840 0.000000485 43 1 0.000000103 0.000000813 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000059 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 154 Trust test= 0.00D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00026 0.00150 0.00214 0.00412 Eigenvalues --- 0.00808 0.01035 0.01304 0.01508 0.01616 Eigenvalues --- 0.01643 0.01770 0.01839 0.01904 0.01991 Eigenvalues --- 0.02060 0.02081 0.02092 0.02121 0.02149 Eigenvalues --- 0.02157 0.02175 0.02203 0.02217 0.02256 Eigenvalues --- 0.02399 0.02497 0.02540 0.02653 0.02970 Eigenvalues --- 0.03368 0.03631 0.04124 0.04719 0.05064 Eigenvalues --- 0.05413 0.05604 0.05822 0.06627 0.07045 Eigenvalues --- 0.07174 0.07905 0.08922 0.10494 0.10887 Eigenvalues --- 0.11710 0.13023 0.13366 0.14712 0.14791 Eigenvalues --- 0.15395 0.15598 0.15891 0.15977 0.16017 Eigenvalues --- 0.16179 0.17033 0.17301 0.18980 0.20703 Eigenvalues --- 0.20914 0.21827 0.22450 0.22666 0.22959 Eigenvalues --- 0.23440 0.23768 0.23991 0.24237 0.24717 Eigenvalues --- 0.25191 0.25307 0.25826 0.27626 0.28106 Eigenvalues --- 0.28990 0.29586 0.30873 0.31352 0.31821 Eigenvalues --- 0.32540 0.33133 0.34289 0.34659 0.34786 Eigenvalues --- 0.34902 0.35087 0.35293 0.35364 0.35432 Eigenvalues --- 0.35448 0.35587 0.35808 0.35904 0.35958 Eigenvalues --- 0.36305 0.36997 0.37788 0.38191 0.41871 Eigenvalues --- 0.42487 0.43035 0.44325 0.45801 0.46491 Eigenvalues --- 0.46772 0.47548 0.48736 0.48800 0.49785 Eigenvalues --- 0.50269 0.51782 0.52408 0.52882 0.53734 Eigenvalues --- 0.54516 0.56214 0.57151 0.58964 0.62319 Eigenvalues --- 0.66204 0.72633 1.29454 Eigenvalue 1 is 2.74D-06 Eigenvector: D88 D87 D86 D85 D83 1 0.49646 0.49609 0.47083 0.47047 0.06892 D90 D57 D92 D4 D53 1 0.06181 0.06166 0.06144 -0.05602 0.05427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.83909604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21901 0.78099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 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1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 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-0.00000 -0.00000 -0.00001 -0.00001 3.06601 D55 -2.48518 -0.00000 -0.00000 -0.00001 -0.00001 -2.48519 D56 0.51966 -0.00000 -0.00000 -0.00000 -0.00001 0.51965 D57 1.22832 0.00000 -0.00000 -0.00001 -0.00001 1.22831 D58 -2.05003 0.00000 -0.00000 -0.00001 -0.00001 -2.05004 D59 -0.20680 0.00000 0.00000 -0.00001 -0.00001 -0.20680 D60 -2.55868 0.00000 0.00000 -0.00001 -0.00001 -2.55869 D61 2.32188 0.00000 0.00000 -0.00000 -0.00000 2.32187 D62 -0.03001 0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21011 0.00000 -0.00000 0.00000 -0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 -0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 -0.00000 0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 0.00000 -0.00000 -0.00000 -0.00000 0.50584 D70 -2.43593 0.00000 0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 -0.00000 0.00000 0.00000 -0.27011 D72 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-0.00000 0.01117 D91 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13406 D100 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.746382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649457 5.299919 7.298021 2 9 0 -1.111997 7.918951 3.843953 3 9 0 3.887987 9.620497 3.884604 4 8 0 3.115873 5.624276 4.903872 5 1 0 3.257171 5.387583 3.965587 6 7 0 5.254041 7.458883 0.949393 7 7 0 4.347838 6.054551 2.457112 8 7 0 4.950350 7.089382 3.081302 9 7 0 2.054748 7.542577 8.479393 10 7 0 -0.391137 9.414578 15.445991 11 6 0 4.553214 6.322050 1.180060 12 6 0 5.482165 7.915856 2.169044 13 6 0 4.939617 7.173883 4.533760 14 6 0 3.540237 6.926824 5.063320 15 6 0 2.419412 8.004958 4.927837 16 6 0 1.063704 7.508196 4.596319 17 6 0 0.116905 8.358433 4.155764 18 6 0 0.344821 9.789815 4.256602 19 6 0 1.632288 10.179292 4.202709 20 6 0 2.658037 9.343998 4.365645 21 6 0 3.076245 7.577515 6.296754 22 6 0 2.297416 6.917370 7.365229 23 6 0 1.011359 5.521728 8.873301 24 6 0 1.324790 6.764737 9.351573 25 6 0 0.953790 7.318427 10.667672 26 6 0 0.291626 6.537830 11.624871 27 6 0 -0.057466 7.072052 12.854790 28 6 0 0.257849 8.405347 13.143946 29 6 0 0.922164 9.194917 12.199216 30 6 0 1.265597 8.649951 10.971034 31 6 0 -0.101675 8.964326 14.419084 32 1 0 4.184425 5.675250 0.397236 33 1 0 6.010468 8.819355 2.436978 34 1 0 0.834951 6.457403 4.724332 35 1 0 -0.487082 10.425580 4.554565 36 1 0 3.703395 8.371761 6.689400 37 1 0 0.448500 4.732462 9.349650 38 1 0 0.048375 5.501994 11.415237 39 1 0 -0.569439 6.464484 13.592317 40 1 0 1.164002 10.226342 12.429916 41 1 0 1.779540 9.252052 10.231427 42 1 0 5.326221 8.148741 4.819769 43 1 0 5.585217 6.391872 4.942413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139605 0.000000 3 F 5.943891 5.281737 0.000000 4 O 2.826222 4.925834 4.195813 0.000000 5 H 3.701019 5.050964 4.280427 0.977940 0.000000 6 N 7.613096 7.008321 3.892832 4.855455 4.168357 7 N 5.593311 5.933726 3.868485 2.772997 1.977346 8 N 5.646131 6.166188 2.860149 2.972138 2.558307 9 N 2.566987 5.626477 5.365688 4.194069 5.144343 10 N 9.353281 11.720232 12.329598 11.738900 12.701438 11 C 6.848796 6.460729 4.317041 4.052112 3.211249 12 C 6.916588 6.803550 2.896610 4.281350 3.817110 13 C 4.688074 6.136203 2.741032 2.421633 2.518792 14 C 3.348993 4.910647 2.960774 1.379180 1.911650 15 C 3.678022 3.695004 2.419713 2.480580 2.911772 16 C 3.538189 2.338471 3.597907 2.802702 3.115465 17 C 4.645105 1.341853 3.985900 4.126631 4.327053 18 C 5.577766 2.406809 3.566662 5.044740 5.286409 19 C 5.778368 3.573367 2.345553 4.841573 5.065269 20 C 5.096140 4.063998 1.349307 3.786243 4.021471 21 C 2.868049 4.865612 3.263613 2.399339 3.203572 22 C 1.743708 5.002664 4.685250 2.898317 3.849538 23 C 1.714023 5.962354 7.068380 4.493981 5.398826 24 C 2.543262 6.132212 6.679304 4.928557 5.885533 25 C 3.989095 7.154807 7.740740 6.384837 7.345180 26 C 4.700826 8.026229 9.074601 7.347297 8.293501 27 C 6.077148 9.111776 10.125484 8.682352 9.635465 28 C 6.764252 9.412913 10.019477 9.154315 10.116576 29 C 6.302514 8.693464 8.837986 8.413315 9.367000 30 C 4.986090 7.548682 7.618161 7.027708 7.980332 31 C 8.197798 10.674594 11.283760 10.585264 11.547750 32 H 7.361234 6.705679 5.273953 4.631864 3.698064 33 H 7.418530 7.315723 2.691166 4.967170 4.657719 34 H 2.937186 2.588782 4.475639 2.434941 2.754516 35 H 6.193848 2.679306 4.498693 6.012971 6.304581 36 H 3.745036 5.611560 3.075760 3.328958 4.064922 37 H 2.444071 6.549928 8.098746 5.260718 6.107859 38 H 4.422191 8.031967 9.402932 7.198776 8.112136 39 H 6.774797 9.871193 11.138616 9.475048 10.415209 40 H 7.130335 9.177309 8.989411 9.034941 9.971951 41 H 4.923530 7.137084 6.698019 6.582505 7.508546 42 H 5.270306 6.515802 2.260336 3.356432 3.554517 43 H 4.715024 6.956382 3.797838 2.586184 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181894 6.613650 6.142417 0.000000 10 N 15.679417 14.228797 13.668342 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811036 15.411915 12 C 1.322276 2.198668 1.340932 7.190760 14.595176 13 C 3.609401 2.432196 1.454954 4.901676 12.349674 14 C 4.488274 2.864507 2.437876 3.775630 11.377367 15 C 4.915417 3.691531 3.263988 3.600046 10.978060 16 C 5.555306 4.180291 4.192458 4.007694 11.111536 17 C 6.122105 5.108237 5.111473 4.807767 11.350893 18 C 6.361707 5.763203 5.466678 5.079951 11.219843 19 C 5.576897 5.237825 4.670614 5.041902 11.449474 20 C 4.686542 4.161538 3.462301 4.531225 11.492455 21 C 5.775044 4.321946 3.753621 2.410103 9.955204 22 C 7.085042 5.388720 5.041794 1.300436 8.874857 23 C 9.194631 7.251447 7.177775 2.308172 7.766694 24 C 9.301477 7.561533 7.250268 1.377887 6.863526 25 C 10.628115 8.973865 8.577760 2.459861 5.388414 26 C 11.808460 10.036644 9.746820 3.743280 4.831439 27 C 13.042248 11.338154 10.981785 4.881285 3.509001 28 C 13.212299 11.681724 11.180704 5.072600 2.595986 29 C 12.179387 10.793782 10.188028 4.224932 3.509211 30 C 10.851710 9.419298 8.846505 2.838540 4.832667 31 C 14.573353 13.090215 12.553234 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564094 16.167355 33 H 2.153131 3.226281 2.128804 7.334076 14.511005 34 H 5.897583 4.200352 4.476099 4.094630 11.189377 35 H 7.399936 6.847019 6.547243 5.493349 10.938670 36 H 6.015441 4.867960 4.027129 2.570925 9.722682 37 H 10.054397 8.028688 8.069319 3.351735 7.732566 38 H 11.851678 9.951820 9.798145 4.099840 5.634578 39 H 13.955116 12.179509 11.888650 5.847275 3.488690 40 H 12.497586 11.269316 10.562838 4.858256 3.489144 41 H 10.071929 8.789775 8.115138 2.463263 5.650658 42 H 3.932038 3.305301 2.070214 4.945991 12.132895 43 H 4.146371 2.796715 2.086459 5.128212 12.457075 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058520 3.622997 1.516488 0.000000 15 C 4.629376 4.123024 2.682800 1.561082 0.000000 16 C 5.025381 5.057732 3.890808 2.586368 1.481426 17 C 5.716862 5.738375 4.980421 3.819996 2.454095 18 C 6.261076 5.853369 5.294533 4.365570 2.817836 19 C 5.704957 4.907187 4.481128 3.867748 2.423449 20 C 4.782449 3.852317 3.153296 2.666038 1.471744 21 C 5.471580 4.789667 2.596771 1.469709 1.577362 22 C 6.610549 6.175754 3.881268 2.616004 2.671818 23 C 8.507127 8.406368 6.082141 4.783876 4.869881 24 C 8.797291 8.378399 6.037027 4.829450 4.722901 25 C 10.196245 9.648305 7.316597 6.184806 5.963647 26 C 11.282809 10.874434 8.502484 7.332035 7.178455 27 C 12.574586 12.065848 9.706738 8.583214 8.357143 28 C 12.881183 12.164767 9.877791 8.846277 8.505123 29 C 11.952392 11.092067 8.887278 7.932185 7.518690 30 C 10.587290 9.787408 7.557492 6.560810 6.186076 31 C 14.280104 13.503408 11.240104 10.244279 9.867119 32 H 1.080355 3.137475 4.463972 4.873782 5.391581 33 H 3.152771 1.080372 2.872420 4.072026 4.445594 34 H 5.138644 5.500289 4.171085 2.766558 2.224154 35 H 7.323307 6.900821 6.326376 5.359051 3.800849 36 H 5.939389 4.879087 2.758613 2.181422 2.210489 37 H 9.279960 9.329141 7.023066 5.722471 5.843471 38 H 11.212713 10.992947 8.606636 7.387157 7.346633 39 H 13.428551 13.008442 10.625930 9.478764 9.294058 40 H 12.381015 11.369713 9.269415 8.414277 7.924128 41 H 9.909865 8.972004 6.838733 5.934312 5.485685 42 H 4.145096 2.665501 1.087020 2.177646 2.912369 43 H 3.901949 3.166184 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452917 0.000000 19 C 2.759162 2.369414 1.346169 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635641 3.735152 4.064132 3.638583 2.650385 22 C 3.088362 4.139076 4.661237 4.591739 3.875058 23 C 4.716075 5.576925 6.322559 6.625171 6.135166 24 C 4.820097 5.567341 6.005845 6.185835 5.769715 25 C 6.075312 6.647325 6.897857 7.102159 6.835418 26 C 7.137104 7.689778 8.054168 8.375328 8.134546 27 C 8.345633 8.795353 9.026456 9.347124 9.197895 28 C 8.632277 8.989409 8.994954 9.218552 9.148800 29 C 7.789037 8.126823 7.985759 8.088102 8.024980 30 C 6.479302 6.917541 6.872460 6.948638 6.786144 31 C 9.998256 10.283512 10.205725 10.433460 10.432248 32 H 5.543545 6.153919 6.823995 6.425062 5.615857 33 H 5.554491 6.156360 6.029294 4.912809 3.903050 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304211 2.190192 1.088596 2.162450 3.331259 36 H 3.477743 4.391173 4.382854 3.706790 2.727243 37 H 5.538711 6.343033 7.178210 7.586852 7.140632 38 H 7.180068 7.801531 8.349811 8.741080 8.442042 39 H 9.202416 9.649178 9.952350 10.334996 10.190175 40 H 8.292383 8.546759 8.225855 8.240659 8.248826 41 H 5.942044 6.362121 6.168155 6.101385 5.931914 42 H 4.316165 5.255650 5.274906 4.260170 2.958728 43 H 4.670122 5.864180 6.283160 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020202 2.507349 1.401436 27 C 7.285842 5.975339 4.404333 3.778572 2.422153 28 C 7.450685 6.306146 5.207825 4.267559 2.792429 29 C 6.488075 5.517786 4.956005 3.765229 2.422362 30 C 5.126155 4.131382 3.775037 2.485999 1.400789 31 C 8.831459 7.726741 6.621634 5.705494 4.230376 32 H 6.296902 7.325066 9.051828 9.462803 10.891230 33 H 5.004968 6.456932 8.791570 8.601666 9.775843 34 H 2.958135 3.053639 4.256824 4.663235 6.006561 35 H 4.883032 5.287797 6.704072 6.300472 7.007182 36 H 1.085502 2.132785 4.487668 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946136 38 H 6.298783 4.843969 2.718302 2.735409 2.162882 39 H 8.231348 6.870268 5.065256 4.654263 3.406316 40 H 6.949003 6.155078 5.899679 4.635166 3.406709 41 H 4.468464 3.732830 4.043504 2.677251 2.147342 42 H 2.751395 4.143587 6.476910 6.201949 7.348847 43 H 3.087867 4.117745 6.093374 6.142553 7.422076 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721585 2.455538 1.437947 2.455450 3.722542 32 H 11.914601 13.233871 13.614332 12.740374 11.365456 33 H 11.060194 12.182106 12.161546 11.015134 9.765890 34 H 6.922363 8.202351 8.661260 7.960872 6.634305 35 H 8.106184 8.962392 8.855153 7.870273 6.884462 36 H 6.273941 7.337939 7.316698 6.226628 4.934838 37 H 2.908711 4.244490 5.284233 5.315815 4.317784 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874823 3.409112 2.155685 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616937 9.731646 9.749163 8.657161 7.387689 43 H 8.526350 9.742086 9.984992 9.069857 7.752567 31 32 33 34 35 31 C 0.000000 32 H 15.026673 0.000000 33 H 13.451773 4.168977 0.000000 34 H 10.057343 5.527612 6.131622 0.000000 35 H 9.979606 7.853152 7.020135 4.186051 0.000000 36 H 8.635838 6.862499 4.858604 3.969160 5.131841 37 H 6.626502 9.746368 9.768481 4.951599 7.501983 38 H 4.586214 11.770016 11.276550 6.804390 8.461515 39 H 2.674240 14.047500 13.163669 8.978503 9.868031 40 H 2.674212 13.214416 11.194940 8.584242 8.049033 41 H 4.599808 10.737238 8.879269 6.247432 6.224268 42 H 11.057762 5.194290 2.568192 4.800130 6.248906 43 H 11.347491 4.809823 3.514359 4.755720 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.627840 2.240297 0.000000 39 H 8.339369 4.694286 2.459218 0.000000 40 H 6.545343 6.338983 4.959200 4.302043 0.000000 41 H 4.125782 4.793317 4.296659 4.958208 2.482234 42 H 2.485725 7.482176 8.852183 10.702950 8.919352 43 H 3.242403 6.968732 8.564225 10.616303 9.503316 41 42 43 41 H 0.000000 42 H 6.563710 0.000000 43 H 7.116001 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4419266110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000001 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3210 3087. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2482 1718. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 0.000000153 -0.000001412 2 9 0.000000540 0.000001593 -0.000000143 3 9 0.000000517 0.000001301 0.000000844 4 8 -0.000000025 0.000000979 -0.000000937 5 1 0.000000228 0.000001124 -0.000000940 6 7 0.000000305 0.000002493 0.000001316 7 7 -0.000000013 0.000001377 -0.000000424 8 7 0.000000169 0.000001977 0.000000416 9 7 0.000000125 -0.000000795 0.000000060 10 7 -0.000000444 -0.000003532 0.000000654 11 6 0.000000292 0.000002263 -0.000000742 12 6 0.000000877 0.000002545 -0.000000060 13 6 0.000000616 0.000000925 -0.000000100 14 6 -0.000000469 0.000000822 -0.000000112 15 6 0.000000499 0.000000876 -0.000000153 16 6 0.000000128 0.000000945 0.000000057 17 6 -0.000000169 0.000000791 0.000000155 18 6 0.000000672 0.000001509 0.000000962 19 6 0.000000178 0.000001045 0.000001114 20 6 -0.000000131 0.000000948 0.000000705 21 6 0.000000110 0.000000579 0.000000076 22 6 0.000000285 -0.000000600 -0.000000225 23 6 -0.000000112 -0.000001002 -0.000000842 24 6 -0.000000397 -0.000000972 -0.000000576 25 6 -0.000000268 -0.000001761 -0.000000169 26 6 -0.000000590 -0.000001948 -0.000000344 27 6 -0.000000291 -0.000002579 -0.000000493 28 6 -0.000000366 -0.000002330 0.000000424 29 6 -0.000000285 -0.000002540 0.000000432 30 6 -0.000000230 -0.000001396 0.000000605 31 6 -0.000000812 -0.000003558 0.000000061 32 1 0.000000385 0.000002713 -0.000000680 33 1 0.000000355 0.000001814 0.000000755 34 1 0.000000124 0.000000934 -0.000000627 35 1 0.000000092 0.000001102 0.000000988 36 1 -0.000000182 0.000000155 0.000000544 37 1 -0.000000344 -0.000000848 -0.000001276 38 1 -0.000000417 -0.000001948 -0.000001211 39 1 -0.000000578 -0.000002773 -0.000000660 40 1 -0.000000393 -0.000002329 0.000001092 41 1 -0.000000310 -0.000001482 0.000000682 42 1 0.000000207 0.000000810 0.000000442 43 1 0.000000032 0.000000623 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000906 RMS 0.000000170 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 83 84 86 87 88 94 95 102 108 111 120 122 123 124 131 134 136 137 155 DE= 4.00D-11 DEPred=-1.75D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00003 0.00104 0.00226 0.00260 0.00306 Eigenvalues --- 0.00728 0.01102 0.01183 0.01473 0.01604 Eigenvalues --- 0.01742 0.01831 0.01889 0.01924 0.01993 Eigenvalues --- 0.02044 0.02084 0.02104 0.02143 0.02155 Eigenvalues --- 0.02168 0.02196 0.02206 0.02213 0.02243 Eigenvalues --- 0.02352 0.02488 0.02537 0.02621 0.02791 Eigenvalues --- 0.03182 0.03431 0.03827 0.04835 0.05151 Eigenvalues --- 0.05544 0.05560 0.05939 0.06331 0.06638 Eigenvalues --- 0.07145 0.07565 0.08832 0.09473 0.10278 Eigenvalues --- 0.11017 0.12593 0.13381 0.14461 0.14765 Eigenvalues --- 0.15197 0.15500 0.15837 0.15914 0.15990 Eigenvalues --- 0.16165 0.17017 0.17448 0.17609 0.19976 Eigenvalues --- 0.20793 0.21742 0.21815 0.22418 0.22722 Eigenvalues --- 0.23099 0.23748 0.23952 0.24191 0.24505 Eigenvalues --- 0.24879 0.25367 0.26265 0.26621 0.27694 Eigenvalues --- 0.27943 0.29292 0.29712 0.30954 0.31218 Eigenvalues --- 0.32415 0.32906 0.33205 0.34238 0.34560 Eigenvalues --- 0.34639 0.34935 0.35046 0.35214 0.35394 Eigenvalues --- 0.35438 0.35495 0.35512 0.35802 0.35916 Eigenvalues --- 0.35994 0.36212 0.36871 0.38610 0.40473 Eigenvalues --- 0.42601 0.43115 0.43364 0.45693 0.46017 Eigenvalues --- 0.46551 0.47055 0.47837 0.48883 0.49067 Eigenvalues --- 0.49887 0.50987 0.51710 0.52391 0.53380 Eigenvalues --- 0.53627 0.55195 0.56296 0.58804 0.59778 Eigenvalues --- 0.63167 0.66536 1.29113 Eigenvalue 1 is 3.10D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.48930 0.48238 0.47455 0.46763 -0.08708 D78 D80 D75 D83 D77 1 -0.07572 -0.07506 -0.07012 0.06258 -0.05877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.66430104D-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: 0.79468 0.20532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 -0.00001 -0.00001 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 -0.00000 -0.00000 -0.00001 -0.00001 2.74945 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18837 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.95002 -0.00000 -0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00001 0.00001 2.79950 R24 2.78119 -0.00000 -0.00000 0.00001 0.00001 2.78120 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00001 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00001 -0.00001 2.54388 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00001 0.00001 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00001 -0.00001 2.09746 A7 2.27349 0.00000 0.00000 0.00001 0.00001 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92405 -0.00000 -0.00000 -0.00001 -0.00001 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88823 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00568 -0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00001 0.00001 2.11732 A25 2.10861 -0.00000 -0.00000 -0.00001 -0.00001 2.10860 A26 2.03184 -0.00000 0.00000 0.00000 0.00000 2.03184 A27 2.14731 0.00000 0.00000 0.00001 0.00001 2.14732 A28 1.94764 0.00000 -0.00000 -0.00001 -0.00001 1.94763 A29 2.07649 -0.00000 0.00000 -0.00001 -0.00001 2.07649 A30 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A35 2.07425 -0.00000 -0.00000 0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00001 -0.00001 2.08176 A37 2.01782 -0.00000 -0.00000 -0.00000 -0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 A39 2.18079 0.00000 0.00000 0.00001 0.00001 2.18079 A40 2.15296 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.91985 D38 1.61574 0.00000 0.00000 0.00000 0.00000 1.61574 D39 -0.03983 0.00000 0.00000 0.00001 0.00001 -0.03981 D40 -2.56006 0.00000 -0.00000 0.00000 0.00000 -2.56005 D41 2.45084 0.00000 0.00000 0.00002 0.00002 2.45086 D42 -0.06940 0.00000 -0.00000 0.00001 0.00001 -0.06938 D43 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66963 0.00000 0.00000 -0.00000 -0.00000 2.66963 D45 -2.39757 0.00000 0.00000 0.00001 0.00001 -2.39756 D46 0.19799 0.00000 0.00000 0.00001 0.00001 0.19800 D47 -2.86956 -0.00000 -0.00000 -0.00003 -0.00003 -2.86960 D48 0.28714 -0.00000 -0.00000 -0.00004 -0.00004 0.28710 D49 -0.28055 -0.00000 -0.00000 -0.00002 -0.00002 -0.28057 D50 2.87616 -0.00000 -0.00000 -0.00003 -0.00003 2.87613 D51 2.30013 0.00000 -0.00000 -0.00003 -0.00003 2.30010 D52 -0.82635 0.00000 -0.00000 -0.00004 -0.00004 -0.82639 D53 0.06117 -0.00000 0.00000 0.00003 0.00003 0.06120 D54 3.06601 -0.00000 0.00000 0.00004 0.00004 3.06605 D55 -2.48519 0.00000 0.00000 0.00002 0.00002 -2.48517 D56 0.51965 0.00000 0.00000 0.00003 0.00003 0.51968 D57 1.22831 0.00000 0.00000 0.00004 0.00004 1.22834 D58 -2.05004 0.00000 0.00000 0.00005 0.00005 -2.04999 D59 -0.20680 0.00000 0.00000 0.00002 0.00002 -0.20678 D60 -2.55869 -0.00000 0.00000 0.00002 0.00002 -2.55867 D61 2.32187 0.00000 0.00000 -0.00000 -0.00000 2.32187 D62 -0.03001 0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 -0.00001 -0.00001 3.13388 D64 -0.21011 -0.00000 0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00000 0.00001 0.00001 2.91627 D67 -2.83403 0.00000 0.00000 0.00002 0.00002 -2.83401 D68 0.50738 0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50584 0.00000 0.00000 0.00002 0.00002 0.50586 D70 -2.43593 -0.00000 0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 -0.00000 -0.00001 -0.00001 -0.27012 D72 2.65667 0.00000 0.00000 0.00001 0.00001 2.65668 D73 2.74735 -0.00000 -0.00000 -0.00001 -0.00001 2.74735 D74 -0.25195 -0.00000 -0.00000 -0.00001 -0.00001 -0.25197 D75 -0.11175 0.00000 -0.00001 -0.00004 -0.00004 -0.11180 D76 3.01658 0.00000 -0.00000 -0.00001 -0.00002 3.01656 D77 1.20789 -0.00000 -0.00001 -0.00005 -0.00005 1.20783 D78 -1.94697 -0.00000 -0.00000 -0.00002 -0.00003 -1.94700 D79 -2.72917 -0.00000 -0.00000 -0.00004 -0.00005 -2.72922 D80 0.39915 0.00000 -0.00000 -0.00001 -0.00002 0.39914 D81 0.00798 -0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13931 -0.00000 -0.00000 -0.00001 -0.00001 -3.13933 D83 -3.13312 0.00000 0.00000 0.00001 0.00001 -3.13311 D84 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D85 -3.06501 -0.00000 -0.00000 0.00001 0.00001 -3.06500 D86 0.07791 0.00000 -0.00000 0.00002 0.00001 0.07793 D87 0.08252 -0.00000 -0.00000 0.00002 0.00002 0.08254 D88 -3.05774 -0.00000 -0.00000 0.00002 0.00002 -3.05771 D89 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13570 D90 0.01117 -0.00000 0.00000 0.00001 0.00001 0.01118 D91 0.00455 -0.00000 -0.00000 0.00000 0.00000 0.00456 D92 -3.13175 -0.00000 -0.00000 0.00000 0.00000 -3.13175 D93 3.13675 -0.00000 -0.00000 -0.00001 -0.00001 3.13675 D94 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D99 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D100 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00000 0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.950272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649435 5.299954 7.297982 2 9 0 -1.112014 7.918952 3.844010 3 9 0 3.887954 9.620506 3.884534 4 8 0 3.115878 5.624286 4.903878 5 1 0 3.257202 5.387570 3.965602 6 7 0 5.254044 7.458851 0.949399 7 7 0 4.347850 6.054536 2.457136 8 7 0 4.950357 7.089383 3.081310 9 7 0 2.054779 7.542587 8.479393 10 7 0 -0.391156 9.414572 15.445977 11 6 0 4.553222 6.322016 1.180081 12 6 0 5.482171 7.915843 2.169041 13 6 0 4.939626 7.173890 4.533762 14 6 0 3.540242 6.926835 5.063316 15 6 0 2.419417 8.004961 4.927827 16 6 0 1.063700 7.508194 4.596331 17 6 0 0.116888 8.358431 4.155809 18 6 0 0.344804 9.789815 4.256668 19 6 0 1.632265 10.179295 4.202733 20 6 0 2.658021 9.344003 4.365623 21 6 0 3.076255 7.577537 6.296745 22 6 0 2.297433 6.917389 7.365223 23 6 0 1.011346 5.521754 8.873266 24 6 0 1.324802 6.764749 9.351559 25 6 0 0.953801 7.318427 10.667661 26 6 0 0.291629 6.537828 11.624850 27 6 0 -0.057472 7.072046 12.854770 28 6 0 0.257847 8.405337 13.143936 29 6 0 0.922174 9.194909 12.199215 30 6 0 1.265612 8.649948 10.971032 31 6 0 -0.101688 8.964308 14.419077 32 1 0 4.184437 5.675202 0.397265 33 1 0 6.010470 8.819350 2.436957 34 1 0 0.834960 6.457394 4.724327 35 1 0 -0.487095 10.425572 4.554657 36 1 0 3.703398 8.371787 6.689392 37 1 0 0.448463 4.732503 9.349612 38 1 0 0.048376 5.501992 11.415208 39 1 0 -0.569455 6.464479 13.592290 40 1 0 1.164012 10.226332 12.429924 41 1 0 1.779561 9.252049 10.231428 42 1 0 5.326231 8.148749 4.819769 43 1 0 5.585221 6.391877 4.942420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139521 0.000000 3 F 5.943885 5.281724 0.000000 4 O 2.826196 4.925839 4.195823 0.000000 5 H 3.700993 5.051013 4.280440 0.977941 0.000000 6 N 7.613051 7.008364 3.892810 4.855438 4.168340 7 N 5.593266 5.933767 3.868477 2.772979 1.977328 8 N 5.646102 6.166218 2.860149 2.972133 2.558303 9 N 2.566990 5.626456 5.365725 4.194057 5.144339 10 N 9.353283 11.720160 12.329645 11.738885 12.701428 11 C 6.848745 6.460776 4.317023 4.052092 3.211228 12 C 6.916559 6.803588 2.896605 4.281345 3.817104 13 C 4.688060 6.136223 2.741065 2.421635 2.518789 14 C 3.348974 4.910651 2.960792 1.379181 1.911655 15 C 3.677985 3.695005 2.419720 2.480574 2.911786 16 C 3.538124 2.338470 3.597906 2.802700 3.115495 17 C 4.645023 1.341850 3.985896 4.126633 4.327097 18 C 5.577679 2.406809 3.566660 5.044736 5.286448 19 C 5.778307 3.573359 2.345556 4.841572 5.065301 20 C 5.096108 4.063991 1.349309 3.786244 4.021491 21 C 2.868044 4.865602 3.263639 2.399341 3.203580 22 C 1.743709 5.002640 4.685273 2.898308 3.849535 23 C 1.714022 5.962268 7.068387 4.493953 5.398800 24 C 2.543263 6.132158 6.679331 4.928537 5.885518 25 C 3.989095 7.154749 7.740777 6.384817 7.345166 26 C 4.700825 8.026157 9.074632 7.347272 8.293479 27 C 6.077148 9.111701 10.125520 8.682329 9.635446 28 C 6.764252 9.412849 10.019523 9.154297 10.116564 29 C 6.302513 8.693414 8.838037 8.413301 9.366993 30 C 4.986088 7.548636 7.618209 7.027694 7.980325 31 C 8.197799 10.674529 11.283813 10.585249 11.547742 32 H 7.361178 6.705734 5.273933 4.631843 3.698043 33 H 7.418513 7.315757 2.691171 4.967171 4.657719 34 H 2.937131 2.588787 4.475634 2.434932 2.754531 35 H 6.193751 2.679307 4.498695 6.012962 6.304618 36 H 3.745038 5.611547 3.075807 3.328965 4.064933 37 H 2.444078 6.549825 8.098750 5.260697 6.107839 38 H 4.422189 8.031889 9.402955 7.198746 8.112107 39 H 6.774799 9.871111 11.138650 9.475026 10.415189 40 H 7.130334 9.177267 8.989470 9.034931 9.971951 41 H 4.923525 7.137049 6.698071 6.582492 7.508542 42 H 5.270294 6.515820 2.260392 3.356434 3.554517 43 H 4.715017 6.956395 3.797879 2.586182 2.717072 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184897 1.350377 0.000000 9 N 8.181877 6.613626 6.142399 0.000000 10 N 15.679410 14.228774 13.668331 7.617101 0.000000 11 C 1.355272 1.320831 2.088359 7.811016 15.411897 12 C 1.322274 2.198670 1.340932 7.190750 14.595177 13 C 3.609393 2.432186 1.454948 4.901661 12.349669 14 C 4.488259 2.864491 2.437867 3.775624 11.377363 15 C 4.915408 3.691521 3.263981 3.600052 10.978060 16 C 5.555316 4.180301 4.192469 4.007691 11.111512 17 C 6.122147 5.108274 5.111502 4.807744 11.350834 18 C 6.361765 5.763246 5.466710 5.079907 11.219763 19 C 5.576942 5.237857 4.670640 5.041881 11.449436 20 C 4.686546 4.161543 3.462308 4.531237 11.492463 21 C 5.775029 4.321931 3.753609 2.410101 9.955204 22 C 7.085021 5.388695 5.041775 1.300434 8.874853 23 C 9.194591 7.251403 7.177745 2.308171 7.766696 24 C 9.301452 7.561500 7.250246 1.377887 6.863527 25 C 10.628096 8.973834 8.577741 2.459861 5.388417 26 C 11.808433 10.036607 9.746797 3.743279 4.831445 27 C 13.042226 11.338120 10.981765 4.881284 3.509007 28 C 13.212288 11.681699 11.180691 5.072600 2.595988 29 C 12.179382 10.793762 10.188017 4.224931 3.509210 30 C 10.851702 9.419277 8.846492 2.838538 4.832666 31 C 14.573349 13.090195 12.553226 6.476997 1.158038 32 H 2.151816 2.100873 3.128999 8.564074 16.167333 33 H 2.153129 3.226284 2.128806 7.334074 14.511020 34 H 5.897567 4.200339 4.476093 4.094645 11.189371 35 H 7.400000 6.847061 6.547274 5.493294 10.938564 36 H 6.015436 4.867953 4.027124 2.570918 9.722682 37 H 10.054360 8.028650 8.069297 3.351731 7.732554 38 H 11.851642 9.951775 9.798116 4.099840 5.634587 39 H 13.955093 12.179474 11.888631 5.847276 3.488695 40 H 12.497590 11.269304 10.562833 4.858256 3.489137 41 H 10.071924 8.789757 8.115126 2.463257 5.650659 42 H 3.932039 3.305298 2.070212 4.945976 12.132894 43 H 4.146363 2.796698 2.086456 5.128191 12.457066 11 12 13 14 15 11 C 0.000000 12 C 2.093150 0.000000 13 C 3.481692 2.537077 0.000000 14 C 4.058503 3.622990 1.516489 0.000000 15 C 4.629366 4.123022 2.682801 1.561077 0.000000 16 C 5.025391 5.057747 3.890820 2.586370 1.481430 17 C 5.716905 5.738414 4.980441 3.819998 2.454097 18 C 6.261134 5.853418 5.294548 4.365565 2.817831 19 C 5.705000 4.907229 4.481147 3.867747 2.423447 20 C 4.782455 3.852328 3.153313 2.666043 1.471747 21 C 5.471565 4.789659 2.596766 1.469709 1.577361 22 C 6.610525 6.175741 3.881255 2.615997 2.671814 23 C 8.507080 8.406342 6.082124 4.783858 4.869854 24 C 8.797259 8.378383 6.037012 4.829438 4.722893 25 C 10.196217 9.648295 7.316584 6.184796 5.963644 26 C 11.282773 10.874419 8.502469 7.332022 7.178446 27 C 12.574554 12.065838 9.706726 8.583204 8.357136 28 C 12.881161 12.164765 9.877784 8.846271 8.505124 29 C 11.952378 11.092068 8.887272 7.932181 7.518696 30 C 10.587274 9.787407 7.557484 6.560806 6.186081 31 C 14.280089 13.503413 11.240102 10.244278 9.867125 32 H 1.080356 3.137479 4.463965 4.873767 5.391573 33 H 3.152775 1.080372 2.872427 4.072026 4.445596 34 H 5.138627 5.500285 4.171087 2.766557 2.224158 35 H 7.323369 6.900872 6.326387 5.359042 3.800845 36 H 5.939384 4.879088 2.758615 2.181429 2.210494 37 H 9.279916 9.329120 7.023057 5.722458 5.843443 38 H 11.212667 10.992926 8.606618 7.387140 7.346618 39 H 13.428517 13.008431 10.625920 9.478755 9.294050 40 H 12.381010 11.369722 9.269414 8.414278 7.924140 41 H 9.909853 8.972005 6.838725 5.934308 5.485694 42 H 4.145097 2.665507 1.087020 2.177647 2.912374 43 H 3.901935 3.166185 1.093316 2.117248 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416191 1.452920 0.000000 19 C 2.759160 2.369412 1.346164 0.000000 20 C 2.442393 2.733630 2.358303 1.332825 0.000000 21 C 2.635639 3.735139 4.064101 3.638563 2.650388 22 C 3.088350 4.139048 4.661191 4.591712 3.875058 23 C 4.716021 5.576845 6.322468 6.625112 6.135143 24 C 4.820070 5.567288 6.005775 6.185796 5.769713 25 C 6.075289 6.647274 6.897787 7.102124 6.835423 26 C 7.137071 7.689714 8.054089 8.375286 8.134544 27 C 8.345601 8.795289 9.026375 9.347082 9.197897 28 C 8.632254 8.989355 8.994881 9.218518 9.148810 29 C 7.789023 8.126781 7.985695 8.088076 8.024996 30 C 6.479289 6.917501 6.872399 6.948612 6.786159 31 C 9.998237 10.283460 10.205654 10.433431 10.432263 32 H 5.543556 6.153968 6.824061 6.425108 5.615862 33 H 5.554508 6.156396 6.029339 4.912850 3.903066 34 H 1.082998 2.110162 3.400586 3.841913 3.432890 35 H 3.304209 2.190193 1.088596 2.162450 3.331258 36 H 3.477744 4.391159 4.382819 3.706771 2.727255 37 H 5.538651 6.342940 7.178108 7.586784 7.140604 38 H 7.180028 7.801462 8.349729 8.741033 8.442034 39 H 9.202381 9.649109 9.952265 10.334951 10.190174 40 H 8.292377 8.546725 8.225799 8.240640 8.248850 41 H 5.942037 6.362090 6.168102 6.101365 5.931933 42 H 4.316179 5.255670 5.274921 4.260192 2.958753 43 H 4.670128 5.864193 6.283169 5.524268 4.197171 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889544 2.424049 0.000000 24 C 3.613876 2.216944 1.368231 0.000000 25 C 4.865887 3.587796 2.539921 1.475238 0.000000 26 C 6.101134 4.723531 3.020201 2.507348 1.401435 27 C 7.285839 5.975334 4.404333 3.778571 2.422152 28 C 7.450685 6.306142 5.207824 4.267558 2.792430 29 C 6.488074 5.517782 4.956002 3.765227 2.422363 30 C 5.126154 4.131377 3.775033 2.485995 1.400788 31 C 8.831463 7.726741 6.621635 5.705495 4.230379 32 H 6.296889 7.325042 9.051776 9.462769 10.891200 33 H 5.004966 6.456926 8.791556 8.601662 9.775845 34 H 2.958145 3.053646 4.256786 4.663227 6.006556 35 H 4.882995 5.287743 6.703965 6.300386 7.007092 36 H 1.085502 2.132782 4.487666 3.915025 4.949391 37 H 4.931481 3.482847 1.080120 2.213142 2.946120 38 H 6.298777 4.843964 2.718303 2.735409 2.162882 39 H 8.231347 6.870265 5.065259 4.654264 3.406317 40 H 6.949005 6.155075 5.899677 4.635164 3.406710 41 H 4.468461 3.732822 4.043496 2.677245 2.147340 42 H 2.751387 4.143573 6.476895 6.201936 7.348837 43 H 3.087863 4.117728 6.093358 6.142533 7.422057 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407562 1.400253 0.000000 29 C 2.790621 2.428169 1.399019 0.000000 30 C 2.416024 2.790841 2.407683 1.386854 0.000000 31 C 3.721587 2.455539 1.437949 2.455455 3.722546 32 H 11.914560 13.233835 13.614308 12.740358 11.365439 33 H 11.060193 12.182110 12.161557 11.015148 9.765900 34 H 6.922347 8.202336 8.661256 7.960875 6.634310 35 H 8.106084 8.962287 8.855055 7.870187 6.884380 36 H 6.273940 7.337939 7.316699 6.226627 4.934837 37 H 2.908694 4.244474 5.284216 5.315798 4.317767 38 H 1.084471 2.132747 3.385527 3.875026 3.404200 39 H 2.148876 1.084067 2.156938 3.408939 3.874886 40 H 3.874824 3.409111 2.155684 1.084226 2.150274 41 H 3.394490 3.874148 3.393411 2.147222 1.083366 42 H 8.616926 9.731638 9.749160 8.657158 7.387683 43 H 8.526330 9.742068 9.984980 9.069844 7.752553 31 32 33 34 35 31 C 0.000000 32 H 15.026653 0.000000 33 H 13.451791 4.168981 0.000000 34 H 10.057341 5.527594 6.131623 0.000000 35 H 9.979510 7.853224 7.020182 4.186054 0.000000 36 H 8.635843 6.862495 4.858611 3.969171 5.131799 37 H 6.626486 9.746318 9.768472 4.951554 7.501860 38 H 4.586216 11.769965 11.276542 6.804365 8.461414 39 H 2.674234 14.047460 13.163673 8.978485 9.867920 40 H 2.674216 13.214410 11.194960 8.584253 8.048956 41 H 4.599815 10.737226 8.879279 6.247442 6.224196 42 H 11.057764 5.194292 2.568206 4.800136 6.248917 43 H 11.347484 4.809807 3.514371 4.755716 7.300280 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627839 2.240283 0.000000 39 H 8.339371 4.694275 2.459224 0.000000 40 H 6.545344 6.338967 4.959202 4.302040 0.000000 41 H 4.125776 4.793299 4.296657 4.958207 2.482239 42 H 2.485724 7.482168 8.852168 10.702944 8.919354 43 H 3.242409 6.968727 8.564201 10.616288 9.503308 41 42 43 41 H 0.000000 42 H 6.563703 0.000000 43 H 7.115986 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278200 0.0637804 0.0619116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4453909916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2658 630. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000000002 0.000000284 2 9 -0.000001665 0.000000808 -0.000000415 3 9 -0.000001128 -0.000000264 0.000001612 4 8 0.000000715 0.000000199 0.000000049 5 1 -0.000000007 0.000002356 -0.000000880 6 7 -0.000000065 0.000000717 -0.000001639 7 7 0.000000822 0.000002640 -0.000000333 8 7 0.000000782 -0.000000631 -0.000001658 9 7 -0.000000481 -0.000000543 0.000001654 10 7 -0.000000868 -0.000003718 0.000002259 11 6 0.000001761 0.000004824 -0.000001230 12 6 -0.000000513 0.000002009 0.000000244 13 6 -0.000001141 0.000000902 0.000001552 14 6 0.000001268 0.000000709 -0.000000272 15 6 -0.000000702 0.000002579 -0.000001507 16 6 0.000001333 -0.000000070 -0.000000471 17 6 0.000002166 0.000002389 0.000001092 18 6 -0.000003487 0.000000321 -0.000001235 19 6 0.000002582 0.000002005 0.000001071 20 6 0.000003305 0.000000244 0.000002487 21 6 -0.000000210 -0.000000064 0.000001167 22 6 -0.000000707 -0.000000947 -0.000003082 23 6 -0.000001647 -0.000000862 0.000001139 24 6 -0.000000046 -0.000001580 -0.000001143 25 6 -0.000000086 -0.000001429 -0.000000010 26 6 -0.000001248 -0.000002511 0.000000644 27 6 -0.000000448 -0.000003116 -0.000000550 28 6 -0.000000570 -0.000002761 0.000001314 29 6 -0.000000575 -0.000002189 0.000000920 30 6 -0.000000060 -0.000000501 0.000000765 31 6 0.000000293 -0.000002938 -0.000003431 32 1 0.000000474 0.000003057 -0.000000267 33 1 0.000000352 0.000001696 0.000001004 34 1 0.000000199 0.000002022 -0.000000729 35 1 0.000000203 0.000001323 0.000001782 36 1 0.000000349 -0.000000048 -0.000000226 37 1 0.000000105 -0.000001288 -0.000002315 38 1 -0.000000364 -0.000001387 -0.000000884 39 1 -0.000000379 -0.000003108 -0.000000997 40 1 -0.000000256 -0.000002492 0.000000830 41 1 -0.000000405 -0.000001407 0.000001188 42 1 0.000000117 0.000001410 0.000000443 43 1 -0.000000290 0.000001646 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004824 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 0.000003781 RMS 0.000000860 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= 3.01D-10 DEPred=-7.95D-11 R=-3.78D+00 Trust test=-3.78D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00036 0.00129 0.00242 0.00261 0.00607 Eigenvalues --- 0.00735 0.01181 0.01438 0.01524 0.01702 Eigenvalues --- 0.01736 0.01836 0.01909 0.01978 0.02022 Eigenvalues --- 0.02046 0.02092 0.02122 0.02147 0.02164 Eigenvalues --- 0.02170 0.02200 0.02211 0.02246 0.02266 Eigenvalues --- 0.02470 0.02530 0.02599 0.02774 0.03036 Eigenvalues --- 0.03263 0.03563 0.03850 0.04754 0.05188 Eigenvalues --- 0.05491 0.05721 0.06002 0.06351 0.07093 Eigenvalues --- 0.07316 0.07799 0.08963 0.09983 0.10938 Eigenvalues --- 0.11648 0.12801 0.13614 0.14605 0.14821 Eigenvalues --- 0.15325 0.15457 0.15845 0.15943 0.15989 Eigenvalues --- 0.16155 0.17166 0.17512 0.18328 0.20619 Eigenvalues --- 0.20663 0.21780 0.22354 0.22454 0.22829 Eigenvalues --- 0.23063 0.23774 0.24010 0.24265 0.24628 Eigenvalues --- 0.24919 0.25539 0.25739 0.27408 0.27902 Eigenvalues --- 0.28233 0.29640 0.30085 0.31266 0.31956 Eigenvalues --- 0.32316 0.33062 0.34042 0.34147 0.34564 Eigenvalues --- 0.34888 0.34958 0.35157 0.35324 0.35405 Eigenvalues --- 0.35445 0.35499 0.35669 0.35891 0.35976 Eigenvalues --- 0.36044 0.36317 0.37360 0.38726 0.41177 Eigenvalues --- 0.42632 0.43350 0.45553 0.45752 0.46308 Eigenvalues --- 0.46712 0.47475 0.47842 0.48986 0.49251 Eigenvalues --- 0.50270 0.51112 0.51626 0.52500 0.53485 Eigenvalues --- 0.54261 0.55597 0.56462 0.58817 0.60388 Eigenvalues --- 0.62911 0.66456 1.29291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.45038235D-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= 3.61237636D-04 Quartic linear search produced a step of -0.84678. Iteration 1 RMS(Cart)= 0.00006770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00001 -0.00001 3.29512 R2 3.23903 0.00000 0.00000 0.00001 0.00001 3.23904 R3 2.53573 0.00000 0.00001 0.00000 0.00001 2.53574 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00001 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60628 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00001 2.56108 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74945 0.00000 0.00001 0.00000 0.00001 2.74946 R13 2.45746 0.00000 0.00000 0.00000 0.00001 2.45747 R14 2.60383 0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18837 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 0.00001 -0.00001 0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79950 -0.00000 -0.00001 0.00000 -0.00001 2.79949 R24 2.78120 -0.00000 -0.00000 -0.00000 -0.00001 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74562 -0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54388 0.00000 0.00001 -0.00000 0.00001 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00001 2.71732 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00001 1.55368 A2 1.87031 -0.00000 -0.00000 -0.00000 -0.00001 1.87030 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79479 A4 1.79501 0.00000 -0.00000 -0.00000 -0.00000 1.79500 A5 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00001 -0.00000 0.00001 2.09746 A7 2.27350 -0.00000 -0.00001 -0.00000 -0.00001 2.27349 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00001 2.12498 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00001 -0.00000 0.00000 1.92404 A16 1.88823 -0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00001 0.00001 1.96321 A19 1.87323 -0.00000 0.00000 -0.00001 -0.00001 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00001 -0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00001 -0.00001 2.00205 A24 2.11732 -0.00000 -0.00001 0.00001 0.00000 2.11732 A25 2.10860 -0.00000 0.00001 0.00000 0.00001 2.10861 A26 2.03184 0.00000 -0.00000 0.00001 0.00000 2.03185 A27 2.14732 -0.00000 -0.00001 -0.00001 -0.00001 2.14730 A28 1.94763 0.00000 0.00001 -0.00000 0.00001 1.94764 A29 2.07649 0.00000 0.00000 0.00001 0.00001 2.07650 A30 2.10662 -0.00000 -0.00000 -0.00001 -0.00001 2.10661 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10964 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08176 0.00000 0.00000 0.00000 0.00001 2.08177 A37 2.01782 -0.00000 0.00000 -0.00001 -0.00001 2.01781 A38 2.06517 0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18079 0.00000 -0.00001 0.00001 -0.00000 2.18079 A40 2.15296 -0.00000 -0.00000 0.00001 0.00001 2.15297 A41 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 A42 2.12883 0.00000 -0.00000 0.00000 0.00000 2.12883 A43 2.08531 0.00000 0.00000 -0.00001 -0.00000 2.08531 A44 2.18385 0.00000 0.00001 -0.00001 0.00000 2.18385 A45 2.03211 -0.00000 -0.00001 0.00000 -0.00001 2.03210 A46 2.12828 0.00000 0.00000 0.00001 0.00002 2.12829 A47 1.93503 -0.00000 -0.00001 -0.00001 -0.00001 1.93502 A48 1.94958 -0.00000 0.00000 -0.00000 0.00000 1.94958 A49 1.99286 -0.00000 -0.00000 -0.00000 -0.00001 1.99285 A50 2.19237 0.00000 0.00001 0.00000 0.00001 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93216 -0.00000 -0.00000 -0.00001 -0.00001 1.93215 A53 2.09990 -0.00000 -0.00001 -0.00000 -0.00001 2.09989 A54 2.25112 0.00000 0.00001 0.00001 0.00002 2.25114 A55 1.99648 -0.00000 0.00000 0.00000 0.00000 1.99649 A56 2.07837 -0.00000 -0.00000 0.00000 0.00000 2.07837 A57 2.20832 0.00000 0.00000 -0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 -0.00000 -0.00001 2.11659 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 0.00001 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 -0.00000 -0.00000 0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10003 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09227 -0.00000 -0.00000 -0.00000 -0.00001 2.09226 A70 2.08729 -0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10252 -0.00000 -0.00000 0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07834 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A76 3.14170 -0.00000 -0.00001 0.00002 0.00000 3.14170 A77 3.14163 0.00000 0.00001 0.00000 0.00001 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00001 0.00858 D2 3.13762 -0.00000 -0.00002 0.00001 -0.00001 3.13761 D3 -0.00894 -0.00000 -0.00000 -0.00001 -0.00001 -0.00895 D4 3.13219 0.00000 0.00000 -0.00001 -0.00001 3.13219 D5 -0.89826 0.00000 -0.00002 -0.00002 -0.00004 -0.89830 D6 1.64396 -0.00000 -0.00003 -0.00001 -0.00004 1.64392 D7 2.86350 -0.00000 -0.00003 -0.00002 -0.00005 2.86345 D8 -0.00672 -0.00000 -0.00000 0.00000 0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D10 0.00548 0.00000 0.00001 0.00000 0.00001 0.00549 D11 -3.13144 0.00000 -0.00000 -0.00001 -0.00001 -3.13146 D12 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D13 3.13372 -0.00000 -0.00001 -0.00002 -0.00003 3.13369 D14 0.00507 0.00000 -0.00000 -0.00001 -0.00001 0.00507 D15 -3.13624 0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00280 -0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D17 3.13436 0.00000 -0.00000 0.00001 0.00001 3.13437 D18 -3.13697 -0.00000 0.00001 0.00003 0.00004 -3.13693 D19 0.00019 0.00000 0.00001 0.00004 0.00005 0.00025 D20 -0.82724 -0.00000 0.00001 0.00003 0.00004 -0.82720 D21 -2.98058 -0.00000 0.00001 0.00002 0.00003 -2.98055 D22 1.22564 0.00000 0.00001 0.00002 0.00004 1.22568 D23 2.30626 -0.00000 -0.00000 -0.00001 -0.00001 2.30625 D24 0.15292 -0.00000 -0.00000 -0.00002 -0.00002 0.15290 D25 -1.92404 0.00000 0.00000 -0.00002 -0.00002 -1.92406 D26 -0.00562 -0.00000 -0.00000 -0.00000 -0.00000 -0.00562 D27 -3.13542 0.00000 0.00002 -0.00001 0.00001 -3.13541 D28 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D29 -3.13791 -0.00000 -0.00001 -0.00000 -0.00001 -3.13792 D30 1.20809 -0.00000 -0.00001 -0.00001 -0.00001 1.20808 D31 -1.29144 -0.00000 0.00000 -0.00001 -0.00001 -1.29145 D32 -2.59554 0.00000 0.00000 -0.00002 -0.00002 -2.59556 D33 -2.96605 0.00000 -0.00001 -0.00000 -0.00001 -2.96606 D34 0.81760 -0.00000 -0.00000 -0.00000 -0.00000 0.81760 D35 -0.48650 0.00000 0.00000 -0.00001 -0.00001 -0.48651 D36 -0.86380 -0.00000 -0.00001 -0.00000 -0.00001 -0.86382 D37 2.91985 -0.00000 -0.00000 -0.00000 -0.00001 2.91984 D38 1.61574 -0.00000 -0.00000 -0.00001 -0.00002 1.61573 D39 -0.03981 -0.00000 -0.00001 -0.00001 -0.00002 -0.03983 D40 -2.56005 -0.00000 -0.00000 -0.00001 -0.00001 -2.56007 D41 2.45086 -0.00000 -0.00002 -0.00001 -0.00003 2.45083 D42 -0.06938 -0.00000 -0.00001 -0.00001 -0.00002 -0.06940 D43 0.07407 -0.00000 -0.00000 0.00002 0.00002 0.07409 D44 2.66963 -0.00000 0.00000 0.00001 0.00001 2.66965 D45 -2.39756 -0.00000 -0.00001 0.00003 0.00002 -2.39754 D46 0.19800 -0.00000 -0.00001 0.00002 0.00001 0.19801 D47 -2.86960 0.00000 0.00003 -0.00002 0.00001 -2.86958 D48 0.28710 0.00000 0.00003 -0.00001 0.00003 0.28712 D49 -0.28057 -0.00000 0.00002 -0.00002 -0.00000 -0.28057 D50 2.87613 -0.00000 0.00002 -0.00001 0.00001 2.87614 D51 2.30010 -0.00000 0.00003 -0.00002 0.00001 2.30011 D52 -0.82639 -0.00000 0.00004 -0.00001 0.00002 -0.82637 D53 0.06120 0.00000 -0.00003 0.00003 -0.00000 0.06120 D54 3.06605 -0.00000 -0.00003 0.00002 -0.00001 3.06604 D55 -2.48517 0.00000 -0.00002 0.00002 0.00001 -2.48516 D56 0.51968 -0.00000 -0.00002 0.00002 -0.00001 0.51968 D57 1.22834 -0.00000 -0.00003 0.00002 -0.00001 1.22833 D58 -2.04999 -0.00000 -0.00004 0.00002 -0.00002 -2.05001 D59 -0.20678 -0.00000 -0.00002 0.00002 -0.00000 -0.20678 D60 -2.55867 0.00000 -0.00001 0.00001 -0.00001 -2.55868 D61 2.32187 0.00000 0.00000 0.00002 0.00002 2.32189 D62 -0.03001 0.00000 0.00000 0.00001 0.00001 -0.03000 D63 3.13388 0.00000 0.00001 0.00000 0.00001 3.13389 D64 -0.21012 0.00000 0.00000 0.00001 0.00001 -0.21011 D65 -0.02292 0.00000 -0.00000 -0.00000 -0.00001 -0.02293 D66 2.91627 0.00000 -0.00001 0.00000 -0.00000 2.91627 D67 -2.83401 -0.00000 -0.00002 0.00000 -0.00002 -2.83403 D68 0.50738 0.00000 -0.00000 0.00001 0.00001 0.50739 D69 0.50586 -0.00000 -0.00002 -0.00001 -0.00002 0.50584 D70 -2.43593 0.00000 0.00000 0.00000 0.00001 -2.43593 D71 -0.27012 0.00000 0.00001 0.00001 0.00002 -0.27010 D72 2.65668 -0.00000 -0.00001 -0.00000 -0.00001 2.65667 D73 2.74735 -0.00000 0.00001 -0.00002 -0.00001 2.74733 D74 -0.25197 0.00000 0.00001 -0.00001 -0.00000 -0.25197 D75 -0.11180 0.00000 0.00004 -0.00007 -0.00003 -0.11183 D76 3.01656 -0.00000 0.00001 -0.00006 -0.00005 3.01651 D77 1.20783 0.00000 0.00005 -0.00007 -0.00002 1.20781 D78 -1.94700 0.00000 0.00002 -0.00006 -0.00004 -1.94704 D79 -2.72922 0.00000 0.00004 -0.00006 -0.00002 -2.72924 D80 0.39914 -0.00000 0.00001 -0.00006 -0.00004 0.39909 D81 0.00798 0.00000 0.00000 0.00001 0.00001 0.00799 D82 -3.13933 0.00000 0.00001 0.00001 0.00002 -3.13931 D83 -3.13311 -0.00000 -0.00000 0.00001 0.00001 -3.13311 D84 0.00277 0.00000 0.00000 0.00001 0.00001 0.00279 D85 -3.06500 0.00000 -0.00001 0.00006 0.00005 -3.06495 D86 0.07793 0.00000 -0.00001 0.00006 0.00004 0.07797 D87 0.08254 0.00000 -0.00002 0.00006 0.00004 0.08258 D88 -3.05771 -0.00000 -0.00002 0.00005 0.00003 -3.05768 D89 -3.13570 -0.00000 -0.00001 -0.00000 -0.00001 -3.13571 D90 0.01118 -0.00000 -0.00001 0.00000 -0.00000 0.01117 D91 0.00456 -0.00000 -0.00000 0.00000 -0.00000 0.00456 D92 -3.13175 0.00000 -0.00000 0.00000 0.00000 -3.13175 D93 3.13675 0.00000 0.00000 0.00000 0.00001 3.13676 D94 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D96 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D97 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13406 0.00000 0.00000 -0.00001 -0.00000 3.13406 D100 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 0.00000 0.00000 -0.00201 D105 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00001 3.14082 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.478621D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649362 5.299986 7.297978 2 9 0 -1.112000 7.918947 3.843845 3 9 0 3.887969 9.620501 3.884551 4 8 0 3.115865 5.624304 4.903896 5 1 0 3.257177 5.387595 3.965616 6 7 0 5.254090 7.458822 0.949432 7 7 0 4.347864 6.054526 2.457170 8 7 0 4.950384 7.089364 3.081343 9 7 0 2.054726 7.542605 8.479394 10 7 0 -0.391019 9.414513 15.446062 11 6 0 4.553254 6.322000 1.180114 12 6 0 5.482211 7.915818 2.169073 13 6 0 4.939614 7.173907 4.533799 14 6 0 3.540220 6.926858 5.063327 15 6 0 2.419389 8.004975 4.927798 16 6 0 1.063691 7.508201 4.596252 17 6 0 0.116894 8.358433 4.155683 18 6 0 0.344800 9.789820 4.256523 19 6 0 1.632268 10.179293 4.202648 20 6 0 2.658020 9.344008 4.365594 21 6 0 3.076194 7.577564 6.296740 22 6 0 2.297366 6.917414 7.365213 23 6 0 1.011278 5.521778 8.873270 24 6 0 1.324755 6.764767 9.351564 25 6 0 0.953785 7.318435 10.667681 26 6 0 0.291670 6.537809 11.624890 27 6 0 -0.057397 7.072006 12.854826 28 6 0 0.257898 8.405305 13.143988 29 6 0 0.922167 9.194903 12.199247 30 6 0 1.265572 8.649963 10.971048 31 6 0 -0.101593 8.964261 14.419144 32 1 0 4.184464 5.675186 0.397302 33 1 0 6.010529 8.819313 2.436991 34 1 0 0.834942 6.457407 4.724258 35 1 0 -0.487110 10.425582 4.554478 36 1 0 3.703318 8.371829 6.689387 37 1 0 0.448393 4.732521 9.349601 38 1 0 0.048442 5.501969 11.415246 39 1 0 -0.569334 6.464417 13.592361 40 1 0 1.163990 10.226331 12.429956 41 1 0 1.779479 9.252085 10.231433 42 1 0 5.326214 8.148773 4.819789 43 1 0 5.585199 6.391906 4.942491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139564 0.000000 3 F 5.943879 5.281726 0.000000 4 O 2.826207 4.925844 4.195808 0.000000 5 H 3.700998 5.050967 4.280416 0.977941 0.000000 6 N 7.613059 7.008312 3.892823 4.855434 4.168334 7 N 5.593270 5.933721 3.868476 2.772973 1.977322 8 N 5.646116 6.166208 2.860162 2.972130 2.558301 9 N 2.566984 5.626553 5.365726 4.194054 5.144332 10 N 9.353275 11.720408 12.329667 11.738875 12.701419 11 C 6.848750 6.460713 4.317025 4.052088 3.211223 12 C 6.916573 6.803565 2.896622 4.281342 3.817101 13 C 4.688073 6.136216 2.741041 2.421632 2.518797 14 C 3.348988 4.910654 2.960770 1.379182 1.911652 15 C 3.677998 3.695005 2.419713 2.480574 2.911762 16 C 3.538157 2.338474 3.597899 2.802701 3.115453 17 C 4.645060 1.341853 3.985892 4.126635 4.327052 18 C 5.577719 2.406809 3.566662 5.044742 5.286412 19 C 5.778322 3.573361 2.345553 4.841563 5.065262 20 C 5.096114 4.063997 1.349305 3.786237 4.021464 21 C 2.868046 4.865614 3.263622 2.399337 3.203570 22 C 1.743704 5.002687 4.685264 2.898302 3.849525 23 C 1.714026 5.962369 7.068394 4.493966 5.398808 24 C 2.543259 6.132281 6.679335 4.928538 5.885516 25 C 3.989092 7.154915 7.740787 6.384817 7.345164 26 C 4.700819 8.026362 9.074646 7.347267 8.293473 27 C 6.077140 9.111930 10.125540 8.682323 9.635439 28 C 6.764245 9.413067 10.019545 9.154292 10.116559 29 C 6.302510 8.693598 8.838059 8.413302 9.366993 30 C 4.986089 7.548791 7.618224 7.027698 7.980326 31 C 8.197790 10.674762 11.283833 10.585240 11.547732 32 H 7.361172 6.705644 5.273929 4.631833 3.698031 33 H 7.418533 7.315758 2.691207 4.967170 4.657717 34 H 2.937166 2.588785 4.475628 2.434942 2.754498 35 H 6.193791 2.679310 4.498696 6.012968 6.304581 36 H 3.745042 5.611550 3.075773 3.328960 4.064926 37 H 2.444074 6.549923 8.098753 5.260702 6.107838 38 H 4.422175 8.032093 9.402959 7.198731 8.112093 39 H 6.774789 9.871358 11.138671 9.475015 10.415179 40 H 7.130334 9.177442 8.989496 9.034935 9.971953 41 H 4.923533 7.137169 6.698087 6.582506 7.508551 42 H 5.270318 6.515818 2.260354 3.356436 3.554523 43 H 4.715020 6.956389 3.797848 2.586177 2.717096 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184898 1.350375 0.000000 9 N 8.181887 6.613626 6.142412 0.000000 10 N 15.679421 14.228768 13.668327 7.617096 0.000000 11 C 1.355267 1.320833 2.088357 7.811019 15.411903 12 C 1.322274 2.198671 1.340934 7.190765 14.595182 13 C 3.609398 2.432195 1.454954 4.901657 12.349633 14 C 4.488259 2.864491 2.437874 3.775626 11.377357 15 C 4.915404 3.691513 3.263996 3.600084 10.978118 16 C 5.555283 4.180267 4.192464 4.007759 11.111642 17 C 6.122102 5.108233 5.111494 4.807832 11.351032 18 C 6.361724 5.763212 5.466710 5.080007 11.219985 19 C 5.576914 5.237830 4.670640 5.041939 11.449582 20 C 4.686541 4.161532 3.462319 4.531265 11.492535 21 C 5.775035 4.321932 3.753626 2.410103 9.955201 22 C 7.085025 5.388692 5.041786 1.300438 8.874854 23 C 9.194606 7.251411 7.177763 2.308173 7.766686 24 C 9.301462 7.561501 7.250256 1.377886 6.863522 25 C 10.628108 8.973836 8.577750 2.459862 5.388410 26 C 11.808441 10.036601 9.746795 3.743277 4.831443 27 C 13.042236 11.338115 10.981764 4.881283 3.509009 28 C 13.212303 11.681698 11.180695 5.072600 2.595985 29 C 12.179403 10.793769 10.188032 4.224936 3.509201 30 C 10.851722 9.419286 8.846511 2.838546 4.832658 31 C 14.573360 13.090189 12.553224 6.476993 1.158039 32 H 2.151814 2.100869 3.128995 8.564068 16.167337 33 H 2.153130 3.226285 2.128807 7.334098 14.511030 34 H 5.897543 4.200312 4.476093 4.094701 11.189483 35 H 7.399958 6.847028 6.547275 5.493401 10.938834 36 H 6.015443 4.867956 4.027142 2.570913 9.722661 37 H 10.054366 8.028647 8.069305 3.351737 7.732561 38 H 11.851637 9.951757 9.798101 4.099829 5.634590 39 H 13.955098 12.179464 11.888622 5.847273 3.488706 40 H 12.497618 11.269316 10.562855 4.858264 3.489125 41 H 10.071954 8.789776 8.115158 2.463274 5.650645 42 H 3.932035 3.305301 2.070215 4.945987 12.132869 43 H 4.146380 2.796721 2.086458 5.128160 12.456979 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058502 3.622993 1.516489 0.000000 15 C 4.629354 4.123031 2.682805 1.561078 0.000000 16 C 5.025348 5.057734 3.890814 2.586371 1.481427 17 C 5.716850 5.738394 4.980432 3.819998 2.454094 18 C 6.261083 5.853403 5.294545 4.365569 2.817837 19 C 5.704962 4.907220 4.481132 3.867736 2.423440 20 C 4.782440 3.852335 3.153300 2.666031 1.471742 21 C 5.471564 4.789673 2.596774 1.469710 1.577363 22 C 6.610522 6.175752 3.881258 2.615999 2.671829 23 C 8.507091 8.406362 6.082134 4.783875 4.869886 24 C 8.797264 8.378397 6.037008 4.829445 4.722928 25 C 10.196224 9.648308 7.316572 6.184800 5.963689 26 C 11.282776 10.874424 8.502445 7.332022 7.178496 27 C 12.574558 12.065844 9.706698 8.583203 8.357193 28 C 12.881170 12.164777 9.877761 8.846272 8.505180 29 C 11.952392 11.092090 8.887261 7.932187 7.518749 30 C 10.587288 9.787429 7.557480 6.560814 6.186128 31 C 14.280094 13.503419 11.240070 10.244273 9.867180 32 H 1.080355 3.137476 4.463969 4.873759 5.391549 33 H 3.152771 1.080371 2.872424 4.072033 4.445621 34 H 5.138593 5.500277 4.171089 2.766565 2.224156 35 H 7.323318 6.900859 6.326385 5.359046 3.800847 36 H 5.939384 4.879103 2.758623 2.181425 2.210487 37 H 9.279917 9.329131 7.023061 5.722469 5.843469 38 H 11.212659 10.992917 8.606582 7.387130 7.346660 39 H 13.428517 13.008431 10.625885 9.478750 9.294108 40 H 12.381029 11.369750 9.269408 8.414286 7.924193 41 H 9.909875 8.972039 6.838736 5.934325 5.485738 42 H 4.145094 2.665501 1.087021 2.177651 2.912382 43 H 3.901959 3.166191 1.093313 2.117242 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416197 1.452920 0.000000 19 C 2.759155 2.369408 1.346167 0.000000 20 C 2.442391 2.733632 2.358312 1.332824 0.000000 21 C 2.635647 3.735149 4.064120 3.638562 2.650380 22 C 3.088386 4.139091 4.661243 4.591734 3.875066 23 C 4.716090 5.576931 6.322557 6.625162 6.135172 24 C 4.820149 5.567394 6.005889 6.185862 5.769746 25 C 6.075388 6.647412 6.897938 7.102217 6.835470 26 C 7.137186 7.689881 8.054268 8.375397 8.134601 27 C 8.345726 8.795473 9.026577 9.347212 9.197963 28 C 8.632374 8.989533 8.995080 9.218648 9.148876 29 C 7.789129 8.126934 7.985872 8.088193 8.025057 30 C 6.479382 6.917632 6.872549 6.948708 6.786208 31 C 9.998360 10.283646 10.205865 10.433569 10.432331 32 H 5.543496 6.153891 6.823989 6.425056 5.615837 33 H 5.554514 6.156399 6.029351 4.912867 3.903093 34 H 1.082995 2.110159 3.400587 3.841906 3.432887 35 H 3.304215 2.190196 1.088597 2.162453 3.331264 36 H 3.477743 4.391158 4.382827 3.706756 2.727231 37 H 5.538711 6.343021 7.178193 7.586831 7.140629 38 H 7.180138 7.801623 8.349899 8.741134 8.442082 39 H 9.202513 9.649305 9.952478 10.335089 10.190244 40 H 8.292479 8.546873 8.225972 8.240758 8.248912 41 H 5.942117 6.362196 6.168226 6.101445 5.931977 42 H 4.316179 5.255664 5.274921 4.260177 2.958739 43 H 4.670120 5.864184 6.283164 5.524249 4.197152 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889555 2.424058 0.000000 24 C 3.613880 2.216950 1.368230 0.000000 25 C 4.865890 3.587802 2.539920 1.475239 0.000000 26 C 6.101135 4.723533 3.020194 2.507346 1.401436 27 C 7.285840 5.975338 4.404323 3.778569 2.422152 28 C 7.450688 6.306147 5.207816 4.267555 2.792426 29 C 6.488082 5.517791 4.955998 3.765228 2.422360 30 C 5.126162 4.131389 3.775034 2.486000 1.400789 31 C 8.831461 7.726741 6.621623 5.705489 4.230371 32 H 6.296878 7.325029 9.051777 9.462766 10.891200 33 H 5.004990 6.456947 8.791582 8.601683 9.775865 34 H 2.958152 3.053676 4.256853 4.663298 6.006644 35 H 4.883013 5.287795 6.704060 6.300512 7.007267 36 H 1.085501 2.132783 4.487673 3.915022 4.949383 37 H 4.931487 3.482852 1.080120 2.213151 2.946134 38 H 6.298768 4.843956 2.718288 2.735400 2.162880 39 H 8.231346 6.870266 5.065247 4.654261 3.406317 40 H 6.949016 6.155087 5.899674 4.635166 3.406708 41 H 4.468478 3.732843 4.043504 2.677255 2.147343 42 H 2.751410 4.143591 6.476919 6.201946 7.348839 43 H 3.087860 4.117715 6.093348 6.142502 7.422011 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400255 0.000000 29 C 2.790621 2.428173 1.399019 0.000000 30 C 2.416028 2.790845 2.407682 1.386853 0.000000 31 C 3.721583 2.455539 1.437946 2.455447 3.722538 32 H 11.914558 13.233835 13.614312 12.740365 11.365445 33 H 11.060203 12.182121 12.161576 11.015178 9.765931 34 H 6.922451 8.202447 8.661359 7.960965 6.634390 35 H 8.106294 8.962528 8.855295 7.870396 6.884554 36 H 6.273927 7.337926 7.316688 6.226622 4.934834 37 H 2.908705 4.244480 5.284222 5.315807 4.317780 38 H 1.084470 2.132747 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156942 3.408944 3.874890 40 H 3.874825 3.409115 2.155685 1.084226 2.150271 41 H 3.394494 3.874151 3.393408 2.147218 1.083365 42 H 8.616916 9.731624 9.749150 8.657160 7.387692 43 H 8.526264 9.741995 9.984911 9.069794 7.752515 31 32 33 34 35 31 C 0.000000 32 H 15.026655 0.000000 33 H 13.451804 4.168978 0.000000 34 H 10.057446 5.527542 6.131631 0.000000 35 H 9.979766 7.853150 7.020197 4.186055 0.000000 36 H 8.635825 6.862486 4.858635 3.969172 5.131805 37 H 6.626490 9.746307 9.768490 4.951611 7.501954 38 H 4.586216 11.769952 11.276538 6.804467 8.461615 39 H 2.674242 14.047458 13.163677 8.978602 9.868177 40 H 2.674208 13.214422 11.194998 8.584337 8.049161 41 H 4.599804 10.737239 8.879324 6.247508 6.224335 42 H 11.057745 5.194287 2.568197 4.800143 6.248918 43 H 11.347403 4.809833 3.514362 4.755718 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.627817 2.240290 0.000000 39 H 8.339354 4.694278 2.459224 0.000000 40 H 6.545342 6.338976 4.959201 4.302045 0.000000 41 H 4.125785 4.793316 4.296658 4.958210 2.482234 42 H 2.485747 7.482186 8.852146 10.702923 8.919361 43 H 3.242408 6.968712 8.564123 10.616203 9.503264 41 42 43 41 H 0.000000 42 H 6.563727 0.000000 43 H 7.115970 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278169 0.0637799 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4411777554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000000 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. B after Tr= -0.000080 0.000047 -0.000033 Rot= 1.000000 -0.000001 0.000000 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001207 -0.000001523 -0.000000606 2 9 0.000000927 0.000001301 0.000000177 3 9 0.000001283 0.000001316 0.000000482 4 8 0.000000316 0.000001221 -0.000000641 5 1 0.000000429 0.000001406 -0.000000529 6 7 0.000001521 0.000002878 -0.000001344 7 7 0.000001969 0.000003250 -0.000001867 8 7 -0.000000389 0.000003222 0.000000825 9 7 0.000000273 -0.000000891 -0.000001128 10 7 -0.000000679 -0.000004413 0.000000299 11 6 -0.000001283 0.000001165 0.000000183 12 6 -0.000000066 0.000000119 0.000001848 13 6 0.000000292 0.000000740 -0.000000411 14 6 -0.000000753 -0.000000116 -0.000000187 15 6 0.000001295 -0.000000274 0.000000486 16 6 -0.000001196 0.000001980 0.000000085 17 6 -0.000000167 0.000001365 -0.000000330 18 6 0.000001109 0.000000526 0.000001403 19 6 -0.000001540 0.000002877 0.000000264 20 6 -0.000000050 0.000000963 0.000001596 21 6 0.000000530 0.000000304 -0.000000226 22 6 -0.000000896 0.000001122 0.000001548 23 6 0.000000944 -0.000001058 -0.000003253 24 6 -0.000000383 -0.000000638 0.000000096 25 6 -0.000000241 -0.000001330 -0.000000223 26 6 -0.000000132 -0.000001730 -0.000001527 27 6 -0.000000276 -0.000001029 0.000000402 28 6 -0.000000559 -0.000004025 -0.000000222 29 6 -0.000000850 -0.000002121 0.000001863 30 6 -0.000000250 -0.000002994 0.000000165 31 6 -0.000000569 -0.000001777 0.000000963 32 1 0.000000520 0.000002869 -0.000001089 33 1 -0.000000019 0.000002221 0.000001004 34 1 0.000000222 0.000000483 -0.000000605 35 1 0.000000797 0.000000822 0.000000816 36 1 0.000000382 -0.000000101 0.000000709 37 1 -0.000000133 -0.000000798 -0.000001125 38 1 -0.000000519 -0.000002035 -0.000000733 39 1 -0.000000385 -0.000002750 -0.000000790 40 1 -0.000000511 -0.000002541 0.000000994 41 1 -0.000000102 -0.000001271 0.000000183 42 1 -0.000000307 0.000000769 0.000000551 43 1 0.000000650 0.000000492 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004413 RMS 0.000001317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001494 RMS 0.000000459 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= -1.79D-10 DEPred=-3.48D-10 R= 5.14D-01 Trust test= 5.14D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00178 0.00277 0.00392 0.00734 Eigenvalues --- 0.00933 0.01230 0.01460 0.01628 0.01730 Eigenvalues --- 0.01806 0.01837 0.01918 0.01981 0.02021 Eigenvalues --- 0.02082 0.02094 0.02139 0.02151 0.02174 Eigenvalues --- 0.02182 0.02201 0.02216 0.02261 0.02277 Eigenvalues --- 0.02513 0.02540 0.02597 0.02812 0.03062 Eigenvalues --- 0.03362 0.03654 0.04021 0.05122 0.05249 Eigenvalues --- 0.05529 0.05735 0.06428 0.06616 0.07148 Eigenvalues --- 0.07422 0.07981 0.08982 0.10256 0.11344 Eigenvalues --- 0.12108 0.12939 0.13672 0.14689 0.15017 Eigenvalues --- 0.15332 0.15552 0.15869 0.15969 0.15988 Eigenvalues --- 0.16172 0.17148 0.17753 0.18628 0.20710 Eigenvalues --- 0.20926 0.21843 0.22450 0.22879 0.22904 Eigenvalues --- 0.23510 0.23793 0.24015 0.24524 0.24658 Eigenvalues --- 0.25112 0.25562 0.26473 0.27649 0.28056 Eigenvalues --- 0.29528 0.29680 0.30297 0.31428 0.32132 Eigenvalues --- 0.32545 0.33026 0.34029 0.34467 0.34678 Eigenvalues --- 0.34939 0.35018 0.35200 0.35310 0.35421 Eigenvalues --- 0.35505 0.35528 0.35677 0.35878 0.35950 Eigenvalues --- 0.36077 0.36272 0.37615 0.39397 0.41777 Eigenvalues --- 0.42658 0.43679 0.45587 0.45971 0.46358 Eigenvalues --- 0.46831 0.47813 0.47986 0.49152 0.49921 Eigenvalues --- 0.50682 0.51605 0.51936 0.52754 0.53628 Eigenvalues --- 0.54583 0.55671 0.56475 0.59284 0.60943 Eigenvalues --- 0.63374 0.67025 1.29474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.70644247D-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= 4.21634846D-04 Quartic linear search produced a step of -0.32744. Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00000 0.00000 0.00000 0.00001 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60628 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56108 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 0.00001 0.00000 2.95002 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55368 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79500 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27349 -0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00001 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00205 0.00000 0.00000 0.00000 0.00001 2.00206 A24 2.11732 -0.00000 -0.00000 -0.00001 -0.00001 2.11732 A25 2.10861 -0.00000 -0.00000 0.00000 -0.00000 2.10861 A26 2.03185 0.00000 -0.00000 -0.00001 -0.00001 2.03184 A27 2.14730 -0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94764 -0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07650 0.00000 -0.00000 0.00000 -0.00000 2.07649 A30 2.10661 0.00000 0.00000 0.00000 0.00000 2.10662 A31 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08542 -0.00000 -0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08177 0.00000 -0.00000 0.00000 -0.00000 2.08177 A37 2.01781 0.00000 0.00000 0.00001 0.00001 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 0.00000 -0.00001 -0.00000 2.18079 A40 2.15297 -0.00000 -0.00000 -0.00001 -0.00001 2.15296 A41 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 0.00000 -0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 0.00000 0.00000 0.00001 0.00001 2.08532 A44 2.18385 0.00000 -0.00000 0.00000 0.00000 2.18386 A45 2.03210 -0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12829 0.00000 -0.00001 -0.00000 -0.00001 2.12829 A47 1.93502 -0.00000 0.00000 -0.00000 0.00000 1.93502 A48 1.94958 -0.00000 -0.00000 0.00000 0.00000 1.94959 A49 1.99285 0.00000 0.00000 -0.00000 0.00000 1.99285 A50 2.19238 0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09789 -0.00000 0.00000 -0.00000 0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09990 A54 2.25114 -0.00000 -0.00001 -0.00000 -0.00001 2.25114 A55 1.99649 -0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A57 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11659 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A76 3.14170 -0.00000 -0.00000 -0.00002 -0.00002 3.14169 A77 3.14164 0.00000 -0.00000 0.00000 0.00000 3.14164 D1 0.00858 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D2 3.13761 -0.00000 0.00000 -0.00001 -0.00001 3.13760 D3 -0.00895 0.00000 0.00000 -0.00000 0.00000 -0.00895 D4 3.13219 0.00000 0.00000 -0.00000 -0.00000 3.13219 D5 -0.89830 0.00000 0.00001 -0.00000 0.00001 -0.89829 D6 1.64392 -0.00000 0.00001 -0.00001 0.00000 1.64392 D7 2.86345 0.00000 0.00001 -0.00001 0.00000 2.86346 D8 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D11 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13144 D12 -0.00131 -0.00000 -0.00000 -0.00000 -0.00001 -0.00131 D13 3.13369 -0.00000 0.00001 0.00001 0.00002 3.13371 D14 0.00507 0.00000 0.00000 0.00000 0.00001 0.00507 D15 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D17 3.13437 -0.00000 -0.00000 -0.00001 -0.00001 3.13436 D18 -3.13693 -0.00000 -0.00001 -0.00001 -0.00002 -3.13696 D19 0.00025 -0.00000 -0.00002 -0.00002 -0.00004 0.00021 D20 -0.82720 -0.00000 -0.00001 -0.00000 -0.00001 -0.82722 D21 -2.98055 0.00000 -0.00001 0.00000 -0.00001 -2.98056 D22 1.22568 0.00000 -0.00001 0.00000 -0.00001 1.22567 D23 2.30625 -0.00000 0.00000 0.00001 0.00002 2.30627 D24 0.15290 0.00000 0.00001 0.00002 0.00002 0.15292 D25 -1.92406 0.00000 0.00000 0.00002 0.00002 -1.92404 D26 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D27 -3.13541 0.00000 -0.00000 0.00001 0.00001 -3.13540 D28 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D29 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13791 D30 1.20808 0.00000 0.00000 0.00001 0.00002 1.20810 D31 -1.29145 0.00000 0.00000 0.00002 0.00002 -1.29143 D32 -2.59556 0.00000 0.00001 0.00002 0.00002 -2.59554 D33 -2.96606 0.00000 0.00000 0.00001 0.00001 -2.96605 D34 0.81760 0.00000 0.00000 0.00001 0.00001 0.81761 D35 -0.48651 0.00000 0.00000 0.00002 0.00002 -0.48649 D36 -0.86382 -0.00000 0.00000 0.00001 0.00001 -0.86381 D37 2.91984 -0.00000 0.00000 0.00001 0.00001 2.91985 D38 1.61573 0.00000 0.00000 0.00001 0.00002 1.61575 D39 -0.03983 0.00000 0.00001 -0.00000 0.00000 -0.03983 D40 -2.56007 0.00000 0.00000 0.00000 0.00001 -2.56006 D41 2.45083 0.00000 0.00001 -0.00001 0.00000 2.45083 D42 -0.06940 0.00000 0.00001 -0.00000 0.00001 -0.06940 D43 0.07409 -0.00000 -0.00001 -0.00000 -0.00001 0.07408 D44 2.66965 -0.00000 -0.00000 -0.00000 -0.00001 2.66964 D45 -2.39754 -0.00000 -0.00001 -0.00001 -0.00002 -2.39756 D46 0.19801 -0.00000 -0.00000 -0.00001 -0.00001 0.19800 D47 -2.86958 0.00000 -0.00000 0.00003 0.00002 -2.86956 D48 0.28712 0.00000 -0.00001 0.00002 0.00001 0.28714 D49 -0.28057 0.00000 0.00000 0.00002 0.00002 -0.28055 D50 2.87614 0.00000 -0.00000 0.00002 0.00001 2.87615 D51 2.30011 0.00000 -0.00000 0.00003 0.00003 2.30013 D52 -0.82637 -0.00000 -0.00001 0.00003 0.00002 -0.82635 D53 0.06120 0.00000 0.00000 -0.00003 -0.00003 0.06116 D54 3.06604 -0.00000 0.00000 -0.00003 -0.00003 3.06601 D55 -2.48516 0.00000 -0.00000 -0.00002 -0.00003 -2.48519 D56 0.51968 -0.00000 0.00000 -0.00002 -0.00002 0.51965 D57 1.22833 0.00000 0.00000 -0.00003 -0.00003 1.22830 D58 -2.05001 -0.00000 0.00001 -0.00003 -0.00003 -2.05004 D59 -0.20678 -0.00000 0.00000 -0.00001 -0.00001 -0.20680 D60 -2.55868 0.00000 0.00000 -0.00001 -0.00001 -2.55869 D61 2.32189 -0.00000 -0.00001 -0.00000 -0.00001 2.32188 D62 -0.03000 -0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 0.00000 -0.00000 -0.00001 -0.00001 -0.21012 D65 -0.02293 0.00000 0.00000 0.00000 0.00001 -0.02292 D66 2.91627 0.00000 0.00000 -0.00000 -0.00000 2.91627 D67 -2.83403 0.00000 0.00001 -0.00001 -0.00000 -2.83403 D68 0.50739 -0.00000 -0.00000 -0.00001 -0.00001 0.50738 D69 0.50584 0.00000 0.00001 -0.00000 0.00000 0.50585 D70 -2.43593 0.00000 -0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27010 -0.00000 -0.00001 -0.00000 -0.00001 -0.27011 D72 2.65667 0.00000 0.00000 -0.00000 0.00000 2.65667 D73 2.74733 -0.00000 0.00000 0.00002 0.00002 2.74735 D74 -0.25197 0.00000 0.00000 0.00001 0.00002 -0.25195 D75 -0.11183 0.00000 0.00001 0.00002 0.00003 -0.11180 D76 3.01651 0.00000 0.00002 0.00000 0.00002 3.01653 D77 1.20781 0.00000 0.00001 0.00002 0.00003 1.20784 D78 -1.94704 0.00000 0.00001 0.00001 0.00002 -1.94702 D79 -2.72924 -0.00000 0.00001 0.00002 0.00003 -2.72922 D80 0.39909 0.00000 0.00001 0.00001 0.00002 0.39911 D81 0.00799 -0.00000 -0.00000 0.00000 -0.00000 0.00798 D82 -3.13931 -0.00000 -0.00001 -0.00000 -0.00001 -3.13931 D83 -3.13311 -0.00000 -0.00000 0.00000 0.00000 -3.13310 D84 0.00279 -0.00000 -0.00000 0.00000 -0.00000 0.00278 D85 -3.06495 0.00000 -0.00002 0.00004 0.00003 -3.06493 D86 0.07797 0.00000 -0.00001 0.00004 0.00003 0.07800 D87 0.08258 0.00000 -0.00001 0.00004 0.00003 0.08261 D88 -3.05768 0.00000 -0.00001 0.00005 0.00003 -3.05764 D89 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D90 0.01117 0.00000 0.00000 0.00001 0.00001 0.01118 D91 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D92 -3.13175 0.00000 -0.00000 0.00001 0.00000 -3.13174 D93 3.13676 -0.00000 -0.00000 -0.00000 -0.00001 3.13675 D94 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D96 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D97 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13405 D100 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D103 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00199 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.636874D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649372 5.299962 7.297990 2 9 0 -1.111985 7.918959 3.843864 3 9 0 3.888002 9.620491 3.884597 4 8 0 3.115854 5.624284 4.903885 5 1 0 3.257159 5.387584 3.965603 6 7 0 5.254075 7.458864 0.949424 7 7 0 4.347832 6.054552 2.457136 8 7 0 4.950361 7.089372 3.081330 9 7 0 2.054737 7.542588 8.479398 10 7 0 -0.391071 9.414535 15.446038 11 6 0 4.553223 6.322046 1.180085 12 6 0 5.482200 7.915834 2.169075 13 6 0 4.939612 7.173876 4.533787 14 6 0 3.540222 6.926831 5.063328 15 6 0 2.419403 8.004966 4.927817 16 6 0 1.063699 7.508204 4.596280 17 6 0 0.116911 8.358440 4.155699 18 6 0 0.344829 9.789823 4.256528 19 6 0 1.632299 10.179295 4.202655 20 6 0 2.658042 9.344000 4.365618 21 6 0 3.076214 7.577534 6.296749 22 6 0 2.297378 6.917393 7.365221 23 6 0 1.011292 5.521762 8.873279 24 6 0 1.324765 6.764753 9.351570 25 6 0 0.953788 7.318430 10.667682 26 6 0 0.291702 6.537802 11.624909 27 6 0 -0.057374 7.072012 12.854838 28 6 0 0.257881 8.405325 13.143975 29 6 0 0.922122 9.194925 12.199217 30 6 0 1.265539 8.649972 10.971026 31 6 0 -0.101626 8.964291 14.419122 32 1 0 4.184427 5.675253 0.397260 33 1 0 6.010520 8.819323 2.437011 34 1 0 0.834941 6.457412 4.724294 35 1 0 -0.487078 10.425593 4.554469 36 1 0 3.703357 8.371784 6.689398 37 1 0 0.448404 4.732510 9.349617 38 1 0 0.048504 5.501950 11.415290 39 1 0 -0.569288 6.464420 13.592387 40 1 0 1.163914 10.226364 12.429904 41 1 0 1.779423 9.252095 10.231397 42 1 0 5.326222 8.148732 4.819798 43 1 0 5.585197 6.391859 4.942450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139575 0.000000 3 F 5.943878 5.281736 0.000000 4 O 2.826215 4.925830 4.195811 0.000000 5 H 3.701008 5.050951 4.280423 0.977941 0.000000 6 N 7.613083 7.008294 3.892817 4.855454 4.168358 7 N 5.593296 5.933687 3.868463 2.772992 1.977343 8 N 5.646126 6.166175 2.860141 2.972139 2.558311 9 N 2.566987 5.626541 5.365700 4.194062 5.144338 10 N 9.353278 11.720363 12.329631 11.738888 12.701429 11 C 6.848778 6.460684 4.317018 4.052109 3.211247 12 C 6.916583 6.803544 2.896607 4.281353 3.817115 13 C 4.688076 6.136202 2.741032 2.421632 2.518793 14 C 3.348990 4.910646 2.960770 1.379181 1.911650 15 C 3.678004 3.695004 2.419713 2.480577 2.911765 16 C 3.538161 2.338472 3.597907 2.802698 3.115453 17 C 4.645075 1.341853 3.985900 4.126627 4.327041 18 C 5.577740 2.406809 3.566662 5.044736 5.286399 19 C 5.778346 3.573366 2.345553 4.841569 5.065260 20 C 5.096123 4.063997 1.349307 3.786239 4.021464 21 C 2.868048 4.865617 3.263610 2.399339 3.203571 22 C 1.743707 5.002684 4.685250 2.898311 3.849532 23 C 1.714024 5.962371 7.068379 4.493971 5.398816 24 C 2.543261 6.132273 6.679313 4.928547 5.885524 25 C 3.989094 7.154897 7.740758 6.384827 7.345172 26 C 4.700824 8.026369 9.074623 7.347279 8.293486 27 C 6.077146 9.111925 10.125510 8.682335 9.635452 28 C 6.764249 9.413031 10.019505 9.154303 10.116567 29 C 6.302512 8.693538 8.838013 8.413311 9.366998 30 C 4.986089 7.548737 7.618182 7.027705 7.980330 31 C 8.197794 10.674719 11.283791 10.585252 11.547741 32 H 7.361211 6.705615 5.273925 4.631859 3.698061 33 H 7.418533 7.315734 2.691181 4.967175 4.657726 34 H 2.937159 2.588783 4.475638 2.434938 2.754503 35 H 6.193822 2.679306 4.498693 6.012968 6.304571 36 H 3.745041 5.611563 3.075756 3.328960 4.064923 37 H 2.444074 6.549930 8.098742 5.260711 6.107850 38 H 4.422186 8.032133 9.402949 7.198749 8.112113 39 H 6.774795 9.871367 11.138644 9.475028 10.415193 40 H 7.130333 9.177359 8.989440 9.034942 9.971954 41 H 4.923530 7.137091 6.698036 6.582510 7.508550 42 H 5.270309 6.515808 2.260344 3.356432 3.554519 43 H 4.715032 6.956377 3.797840 2.586178 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613636 6.142409 0.000000 10 N 15.679417 14.228783 13.668331 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811026 15.411909 12 C 1.322275 2.198668 1.340932 7.190757 14.595175 13 C 3.609399 2.432195 1.454953 4.901663 12.349654 14 C 4.488269 2.864497 2.437874 3.775627 11.377363 15 C 4.915405 3.691507 3.263982 3.600070 10.978097 16 C 5.555290 4.180260 4.192450 4.007736 11.111602 17 C 6.122082 5.108201 5.111462 4.807823 11.350997 18 C 6.361682 5.763168 5.466668 5.080008 11.219961 19 C 5.576874 5.237792 4.670603 5.041945 11.449565 20 C 4.686523 4.161510 3.462292 4.531253 11.492509 21 C 5.775036 4.321934 3.753618 2.410103 9.955206 22 C 7.085034 5.388706 5.041788 1.300436 8.874856 23 C 9.194621 7.251431 7.177768 2.308172 7.766689 24 C 9.301469 7.561518 7.250258 1.377886 6.863524 25 C 10.628110 8.973850 8.577750 2.459862 5.388412 26 C 11.808450 10.036622 9.746799 3.743278 4.831438 27 C 13.042240 11.338134 10.981766 4.881283 3.509000 28 C 13.212297 11.681710 11.180694 5.072601 2.595985 29 C 12.179391 10.793775 10.188029 4.224936 3.509209 30 C 10.851712 9.419292 8.846507 2.838545 4.832664 31 C 14.573352 13.090201 12.553224 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564081 16.167348 33 H 2.153130 3.226282 2.128805 7.334079 14.511010 34 H 5.897567 4.200322 4.476091 4.094670 11.189436 35 H 7.399910 6.846982 6.547233 5.493415 10.938817 36 H 6.015434 4.867952 4.027128 2.570917 9.722675 37 H 10.054388 8.028675 8.069315 3.351734 7.732556 38 H 11.851659 9.951789 9.798112 4.099833 5.634579 39 H 13.955105 12.179485 11.888625 5.847273 3.488691 40 H 12.497596 11.269315 10.562848 4.858263 3.489140 41 H 10.071936 8.789775 8.115151 2.463272 5.650656 42 H 3.932037 3.305300 2.070214 4.945978 12.132876 43 H 4.146372 2.796719 2.086459 5.128189 12.457034 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058511 3.622997 1.516489 0.000000 15 C 4.629352 4.123024 2.682802 1.561081 0.000000 16 C 5.025349 5.057730 3.890808 2.586368 1.481426 17 C 5.716821 5.738371 4.980421 3.819994 2.454095 18 C 6.261035 5.853364 5.294533 4.365568 2.817836 19 C 5.704919 4.907183 4.481129 3.867745 2.423448 20 C 4.782419 3.852314 3.153297 2.666036 1.471744 21 C 5.471568 4.789666 2.596772 1.469709 1.577363 22 C 6.610536 6.175752 3.881263 2.616001 2.671824 23 C 8.507112 8.406364 6.082136 4.783872 4.869881 24 C 8.797278 8.378394 6.037014 4.829445 4.722918 25 C 10.196235 9.648301 7.316581 6.184802 5.963674 26 C 11.282795 10.874421 8.502451 7.332024 7.178490 27 C 12.574574 12.065838 9.706706 8.583205 8.357182 28 C 12.881175 12.164766 9.877773 8.846274 8.505158 29 C 11.952389 11.092075 8.887277 7.932188 7.518717 30 C 10.587286 9.787416 7.557494 6.560815 6.186098 31 C 14.280097 13.503408 11.240085 10.244275 9.867155 32 H 1.080355 3.137476 4.463971 4.873771 5.391551 33 H 3.152772 1.080371 2.872422 4.072031 4.445606 34 H 5.138615 5.500287 4.171084 2.766558 2.224155 35 H 7.323265 6.900817 6.326378 5.359051 3.800850 36 H 5.939380 4.879087 2.758617 2.181423 2.210489 37 H 9.279947 9.329139 7.023064 5.722469 5.843468 38 H 11.212692 10.992923 8.606588 7.387137 7.346669 39 H 13.428537 13.008426 10.625890 9.478752 9.294101 40 H 12.381016 11.369730 9.269426 8.414286 7.924151 41 H 9.909863 8.972022 6.838753 5.934324 5.485696 42 H 4.145096 2.665502 1.087020 2.177647 2.912376 43 H 3.901953 3.166183 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635645 3.735156 4.064135 3.638583 2.650384 22 C 3.088375 4.139093 4.661253 4.591750 3.875064 23 C 4.716081 5.576936 6.322571 6.625179 6.135169 24 C 4.820131 5.567390 6.005895 6.185871 5.769737 25 C 6.075362 6.647399 6.897935 7.102218 6.835454 26 C 7.137177 7.689888 8.054285 8.375412 8.134594 27 C 8.345709 8.795470 9.026583 9.347217 9.197949 28 C 8.632338 8.989504 8.995060 9.218633 9.148849 29 C 7.789078 8.126885 7.985830 8.088161 8.025019 30 C 6.479333 6.917588 6.872514 6.948682 6.786174 31 C 9.998320 10.283612 10.205838 10.433548 10.432300 32 H 5.543503 6.153864 6.823940 6.425013 5.615819 33 H 5.554504 6.156373 6.029309 4.912824 3.903065 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477746 4.391174 4.382854 3.706788 2.727241 37 H 5.538707 6.343031 7.178210 7.586850 7.140629 38 H 7.180151 7.801658 8.349942 8.741171 8.442091 39 H 9.202503 9.649314 9.952496 10.335102 10.190235 40 H 8.292413 8.546803 8.225907 8.240706 8.248861 41 H 5.942050 6.362128 6.168165 6.101399 5.931929 42 H 4.316172 5.255657 5.274916 4.260179 2.958738 43 H 4.670119 5.864177 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539922 1.475239 0.000000 26 C 6.101134 4.723533 3.020201 2.507348 1.401436 27 C 7.285840 5.975337 4.404331 3.778571 2.422153 28 C 7.450687 6.306146 5.207821 4.267557 2.792428 29 C 6.488081 5.517789 4.956000 3.765229 2.422362 30 C 5.126161 4.131386 3.775033 2.485999 1.400789 31 C 8.831461 7.726741 6.621628 5.705492 4.230374 32 H 6.296887 7.325050 9.051809 9.462788 10.891218 33 H 5.004974 6.456935 8.791571 8.601668 9.775845 34 H 2.958141 3.053654 4.256832 4.663269 6.006608 35 H 4.883035 5.287816 6.704088 6.300532 7.007277 36 H 1.085502 2.132784 4.487669 3.915024 4.949387 37 H 4.931485 3.482850 1.080120 2.213148 2.946131 38 H 6.298773 4.843962 2.718303 2.735407 2.162881 39 H 8.231345 6.870265 5.065255 4.654262 3.406316 40 H 6.949013 6.155083 5.899674 4.635166 3.406708 41 H 4.468475 3.732837 4.043500 2.677252 2.147343 42 H 2.751397 4.143582 6.476906 6.201937 7.348832 43 H 3.087870 4.117737 6.093365 6.142530 7.422045 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914588 13.233861 13.614323 12.740366 11.365447 33 H 11.060185 12.182099 12.161551 11.015150 9.765906 34 H 6.922432 8.202421 8.661316 7.960908 6.634334 35 H 8.106327 8.962549 8.855284 7.870360 6.884526 36 H 6.273926 7.337926 7.316693 6.226631 4.934844 37 H 2.908709 4.244485 5.284223 5.315804 4.317774 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616904 9.731614 9.749146 8.657162 7.387692 43 H 8.526291 9.742027 9.984956 9.069846 7.752563 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057400 5.527572 6.131631 0.000000 35 H 9.979747 7.853094 7.020150 4.186052 0.000000 36 H 8.635832 6.862486 4.858609 3.969165 5.131842 37 H 6.626491 9.746350 9.768484 4.951597 7.501984 38 H 4.586214 11.769999 11.276528 6.804470 8.461677 39 H 2.674239 14.047489 13.163656 8.978584 9.868212 40 H 2.674211 13.214411 11.194966 8.584268 8.049096 41 H 4.599807 10.737229 8.879297 6.247438 6.224278 42 H 11.057744 5.194289 2.568195 4.800135 6.248917 43 H 11.347452 4.809828 3.514357 4.755715 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627816 2.240303 0.000000 39 H 8.339351 4.694284 2.459221 0.000000 40 H 6.545354 6.338971 4.959200 4.302043 0.000000 41 H 4.125800 4.793307 4.296659 4.958208 2.482235 42 H 2.485729 7.482175 8.852134 10.702909 8.919366 43 H 3.242414 6.968730 8.564143 10.616230 9.503323 41 42 43 41 H 0.000000 42 H 6.563733 0.000000 43 H 7.116025 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278182 0.0637799 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418774548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000002 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2345 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000000253 -0.000000937 2 9 0.000000379 0.000001460 -0.000000051 3 9 0.000000538 0.000001288 0.000000896 4 8 0.000000181 0.000000905 -0.000000698 5 1 0.000000210 0.000001263 -0.000000991 6 7 0.000000438 0.000002397 0.000000129 7 7 0.000000355 0.000001881 -0.000000585 8 7 0.000000097 0.000001462 0.000000225 9 7 -0.000000021 -0.000000785 -0.000000050 10 7 -0.000000567 -0.000003626 0.000000538 11 6 0.000000449 0.000002544 -0.000000309 12 6 0.000000399 0.000001996 0.000000247 13 6 0.000000137 0.000000921 -0.000000072 14 6 0.000000023 0.000000701 -0.000000220 15 6 0.000000276 0.000000880 0.000000231 16 6 0.000000116 0.000001028 -0.000000149 17 6 0.000000192 0.000001363 0.000000077 18 6 0.000000332 0.000001204 0.000000871 19 6 -0.000000097 0.000001194 0.000001123 20 6 0.000000126 0.000001020 0.000000927 21 6 0.000000072 0.000000254 0.000000005 22 6 -0.000000111 -0.000000116 -0.000000163 23 6 -0.000000170 -0.000000837 -0.000001054 24 6 -0.000000268 -0.000000960 -0.000000472 25 6 -0.000000311 -0.000001628 -0.000000233 26 6 -0.000000407 -0.000001981 -0.000000592 27 6 -0.000000447 -0.000002716 -0.000000538 28 6 -0.000000446 -0.000002485 0.000000274 29 6 -0.000000318 -0.000002309 0.000000479 30 6 -0.000000246 -0.000001690 0.000000399 31 6 -0.000000644 -0.000003160 0.000000673 32 1 0.000000463 0.000002755 -0.000000676 33 1 0.000000407 0.000001950 0.000000852 34 1 0.000000120 0.000000973 -0.000000608 35 1 0.000000332 0.000000992 0.000001014 36 1 0.000000042 0.000000032 0.000000496 37 1 -0.000000253 -0.000000981 -0.000001358 38 1 -0.000000415 -0.000001895 -0.000001064 39 1 -0.000000571 -0.000002828 -0.000000663 40 1 -0.000000349 -0.000002359 0.000001086 41 1 -0.000000221 -0.000001473 0.000000681 42 1 0.000000152 0.000000875 0.000000503 43 1 0.000000126 0.000000744 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000071 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 158 DE= -1.40D-10 DEPred=-1.64D-10 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00028 0.00175 0.00219 0.00338 0.00717 Eigenvalues --- 0.00898 0.01196 0.01475 0.01538 0.01727 Eigenvalues --- 0.01815 0.01850 0.01912 0.01977 0.02007 Eigenvalues --- 0.02077 0.02097 0.02141 0.02152 0.02183 Eigenvalues --- 0.02189 0.02201 0.02215 0.02271 0.02280 Eigenvalues --- 0.02475 0.02543 0.02588 0.02739 0.02959 Eigenvalues --- 0.03387 0.03638 0.04063 0.05152 0.05267 Eigenvalues --- 0.05554 0.05663 0.06407 0.06559 0.07061 Eigenvalues --- 0.07178 0.08159 0.08967 0.10181 0.11384 Eigenvalues --- 0.12289 0.13020 0.13752 0.14619 0.14994 Eigenvalues --- 0.15422 0.15592 0.15898 0.15984 0.15986 Eigenvalues --- 0.16200 0.17224 0.17733 0.18688 0.20656 Eigenvalues --- 0.20955 0.21815 0.22485 0.22828 0.22877 Eigenvalues --- 0.23473 0.23821 0.23993 0.24491 0.24614 Eigenvalues --- 0.25198 0.25626 0.27090 0.27843 0.28035 Eigenvalues --- 0.29426 0.29579 0.30085 0.31467 0.32080 Eigenvalues --- 0.32887 0.33453 0.34215 0.34543 0.34680 Eigenvalues --- 0.34896 0.34976 0.35181 0.35308 0.35422 Eigenvalues --- 0.35505 0.35529 0.35722 0.35896 0.35990 Eigenvalues --- 0.36160 0.36481 0.37477 0.39818 0.41688 Eigenvalues --- 0.42629 0.43357 0.45635 0.45906 0.46389 Eigenvalues --- 0.46601 0.47743 0.47975 0.49374 0.50291 Eigenvalues --- 0.50490 0.51757 0.51894 0.52904 0.53474 Eigenvalues --- 0.54635 0.55803 0.56634 0.59703 0.61131 Eigenvalues --- 0.63611 0.67834 1.29507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.08888608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81454553D-04 Quartic linear search produced a step of -0.01920. Iteration 1 RMS(Cart)= 0.00010028 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 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00000 -0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 -0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11732 -0.00000 0.00000 -0.00001 -0.00000 2.11731 A25 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 0.00000 0.00000 0.00000 0.00000 2.03184 A27 2.14730 -0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 0.00000 2.07425 A36 2.08177 0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 0.00000 0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 0.00000 0.00000 -0.00000 -0.00000 2.15296 A41 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 A42 2.12883 0.00000 0.00000 -0.00000 -0.00000 2.12883 A43 2.08532 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0.00000 2.10662 A62 2.10130 0.00000 -0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14164 0.00000 -0.00000 0.00000 0.00000 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D2 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D3 -0.00895 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-0.00001 -0.00001 -2.98057 D22 1.22567 -0.00000 0.00000 -0.00001 -0.00001 1.22566 D23 2.30627 -0.00000 -0.00000 -0.00000 -0.00000 2.30626 D24 0.15292 0.00000 -0.00000 0.00000 0.00000 0.15292 D25 -1.92404 0.00000 -0.00000 0.00000 0.00000 -1.92404 D26 -0.00562 -0.00000 -0.00000 -0.00001 -0.00001 -0.00563 D27 -3.13540 -0.00000 -0.00000 -0.00000 -0.00000 -3.13540 D28 -0.00157 0.00000 -0.00000 0.00001 0.00001 -0.00156 D29 -3.13791 0.00000 -0.00000 0.00000 0.00000 -3.13791 D30 1.20810 -0.00000 -0.00000 -0.00000 -0.00000 1.20809 D31 -1.29143 -0.00000 -0.00000 -0.00000 -0.00000 -1.29143 D32 -2.59554 0.00000 -0.00000 0.00000 0.00000 -2.59554 D33 -2.96605 -0.00000 -0.00000 -0.00000 -0.00000 -2.96605 D34 0.81761 -0.00000 -0.00000 -0.00000 -0.00000 0.81761 D35 -0.48649 0.00000 -0.00000 -0.00000 -0.00000 -0.48650 D36 -0.86381 -0.00000 -0.00000 -0.00000 -0.00000 -0.86381 D37 2.91985 -0.00000 -0.00000 -0.00000 -0.00001 2.91985 D38 1.61575 0.00000 -0.00000 -0.00000 -0.00000 1.61575 D39 -0.03983 0.00000 -0.00000 0.00001 0.00001 -0.03982 D40 -2.56006 0.00000 -0.00000 0.00000 0.00000 -2.56006 D41 2.45083 -0.00000 -0.00000 0.00001 0.00001 2.45084 D42 -0.06940 0.00000 -0.00000 0.00000 0.00000 -0.06940 D43 0.07408 -0.00000 0.00000 -0.00001 -0.00001 0.07407 D44 2.66964 -0.00000 0.00000 -0.00000 -0.00000 2.66963 D45 -2.39756 -0.00000 0.00000 -0.00001 -0.00001 -2.39757 D46 0.19800 -0.00000 0.00000 -0.00001 -0.00001 0.19799 D47 -2.86956 0.00000 -0.00000 -0.00001 -0.00001 -2.86957 D48 0.28714 0.00000 -0.00000 -0.00000 -0.00000 0.28713 D49 -0.28055 -0.00000 -0.00000 -0.00000 -0.00000 -0.28055 D50 2.87615 -0.00000 -0.00000 0.00000 0.00000 2.87615 D51 2.30013 -0.00000 -0.00000 -0.00000 -0.00001 2.30013 D52 -0.82635 -0.00000 -0.00000 -0.00000 -0.00000 -0.82636 D53 0.06116 0.00000 0.00000 0.00001 0.00001 0.06117 D54 3.06601 0.00000 0.00000 0.00001 0.00001 3.06602 D55 -2.48519 0.00000 0.00000 0.00000 0.00001 -2.48519 D56 0.51965 0.00000 0.00000 0.00000 0.00000 0.51966 D57 1.22830 0.00000 0.00000 0.00001 0.00001 1.22831 D58 -2.05004 0.00000 0.00000 0.00001 0.00001 -2.05003 D59 -0.20680 -0.00000 0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55869 0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 0.00000 -0.00001 -0.00001 2.32187 D62 -0.03001 -0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21012 -0.00000 0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91627 -0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 -0.00000 0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 0.00000 -0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 0.00000 0.00000 2.65667 D73 2.74735 -0.00000 -0.00000 -0.00000 -0.00000 2.74735 D74 -0.25195 -0.00000 -0.00000 -0.00000 -0.00000 -0.25195 D75 -0.11180 -0.00000 -0.00000 0.00005 0.00005 -0.11175 D76 3.01653 0.00000 -0.00000 0.00005 0.00005 3.01658 D77 1.20784 0.00000 -0.00000 0.00005 0.00005 1.20788 D78 -1.94702 0.00000 -0.00000 0.00005 0.00005 -1.94697 D79 -2.72922 -0.00000 -0.00000 0.00004 0.00004 -2.72918 D80 0.39911 -0.00000 -0.00000 0.00004 0.00004 0.39916 D81 0.00798 -0.00000 0.00000 -0.00001 -0.00001 0.00798 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13310 -0.00000 -0.00000 -0.00002 -0.00002 -3.13313 D84 0.00278 -0.00000 0.00000 -0.00002 -0.00002 0.00277 D85 -3.06493 -0.00000 -0.00000 -0.00017 -0.00017 -3.06510 D86 0.07800 -0.00000 -0.00000 -0.00017 -0.00017 0.07783 D87 0.08261 -0.00000 -0.00000 -0.00018 -0.00018 0.08243 D88 -3.05764 -0.00000 -0.00000 -0.00018 -0.00018 -3.05782 D89 -3.13571 0.00000 -0.00000 -0.00001 -0.00001 -3.13571 D90 0.01118 -0.00000 -0.00000 -0.00002 -0.00002 0.01116 D91 0.00456 0.00000 -0.00000 -0.00001 -0.00001 0.00455 D92 -3.13174 -0.00000 -0.00000 -0.00002 -0.00002 -3.13176 D93 3.13675 -0.00000 0.00000 0.00001 0.00001 3.13676 D94 -0.00377 -0.00000 0.00000 0.00001 0.00001 -0.00377 D95 -0.00354 0.00000 0.00000 0.00001 0.00001 -0.00353 D96 3.13912 0.00000 -0.00000 0.00001 0.00001 3.13913 D97 -0.00232 -0.00000 -0.00000 0.00001 0.00001 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 0.00000 0.00000 0.00002 0.00002 3.13407 D100 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00499 D101 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00000 0.00001 0.00001 3.13810 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000567 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-2.876955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649488 5.299910 7.298030 2 9 0 -1.112003 7.918904 3.843968 3 9 0 3.887963 9.620496 3.884584 4 8 0 3.115894 5.624274 4.903879 5 1 0 3.257193 5.387581 3.965594 6 7 0 5.254028 7.458904 0.949390 7 7 0 4.347839 6.054566 2.457110 8 7 0 4.950348 7.089401 3.081299 9 7 0 2.054758 7.542576 8.479396 10 7 0 -0.391143 9.414590 15.445984 11 6 0 4.553207 6.322067 1.180057 12 6 0 5.482155 7.915878 2.169039 13 6 0 4.939621 7.173899 4.533757 14 6 0 3.540245 6.926827 5.063322 15 6 0 2.419410 8.004948 4.927836 16 6 0 1.063705 7.508171 4.596327 17 6 0 0.116895 8.358398 4.155774 18 6 0 0.344798 9.789783 4.256608 19 6 0 1.632261 10.179273 4.202706 20 6 0 2.658019 9.343989 4.365638 21 6 0 3.076251 7.577518 6.296754 22 6 0 2.297431 6.917368 7.365234 23 6 0 1.011387 5.521719 8.873309 24 6 0 1.324803 6.764734 9.351577 25 6 0 0.953796 7.318428 10.667673 26 6 0 0.291546 6.537861 11.624838 27 6 0 -0.057548 7.072087 12.854755 28 6 0 0.257847 8.405356 13.143942 29 6 0 0.922244 9.194896 12.199245 30 6 0 1.265680 8.649927 10.971065 31 6 0 -0.101682 8.964338 14.419076 32 1 0 4.184419 5.675266 0.397235 33 1 0 6.010452 8.819381 2.436971 34 1 0 0.834963 6.457376 4.724342 35 1 0 -0.487110 10.425540 4.554573 36 1 0 3.703392 8.371772 6.689397 37 1 0 0.448541 4.732447 9.349663 38 1 0 0.048222 5.502047 11.415177 39 1 0 -0.569588 6.464542 13.592254 40 1 0 1.164140 10.226302 12.429968 41 1 0 1.779684 9.252006 10.231482 42 1 0 5.326216 8.148761 4.819764 43 1 0 5.585229 6.391893 4.942406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139602 0.000000 3 F 5.943892 5.281735 0.000000 4 O 2.826220 4.925835 4.195812 0.000000 5 H 3.701018 5.050967 4.280421 0.977941 0.000000 6 N 7.613094 7.008319 3.892811 4.855457 4.168359 7 N 5.593310 5.933717 3.868465 2.772998 1.977347 8 N 5.646130 6.166185 2.860134 2.972140 2.558309 9 N 2.566987 5.626472 5.365696 4.194069 5.144343 10 N 9.353283 11.720217 12.329603 11.738900 12.701437 11 C 6.848795 6.460720 4.317018 4.052114 3.211251 12 C 6.916587 6.803551 2.896595 4.281353 3.817113 13 C 4.688072 6.136204 2.741031 2.421633 2.518790 14 C 3.348991 4.910647 2.960775 1.379180 1.911649 15 C 3.678021 3.695004 2.419714 2.480579 2.911770 16 C 3.538187 2.338471 3.597906 2.802702 3.115465 17 C 4.645101 1.341853 3.985899 4.126632 4.327054 18 C 5.577762 2.406809 3.566662 5.044740 5.286409 19 C 5.778366 3.573366 2.345554 4.841572 5.065268 20 C 5.096139 4.063997 1.349308 3.786242 4.021469 21 C 2.868049 4.865611 3.263618 2.399340 3.203572 22 C 1.743708 5.002663 4.685255 2.898317 3.849538 23 C 1.714023 5.962345 7.068384 4.493979 5.398825 24 C 2.543262 6.132201 6.679310 4.928557 5.885532 25 C 3.989097 7.154792 7.740746 6.384837 7.345180 26 C 4.700829 8.026155 9.074601 7.347304 8.293505 27 C 6.077151 9.111710 10.125483 8.682357 9.635468 28 C 6.764255 9.412898 10.019482 9.154315 10.116576 29 C 6.302516 8.693501 8.837998 8.413311 9.366997 30 C 4.986092 7.548728 7.618175 7.027703 7.980329 31 C 8.197800 10.674578 11.283764 10.585263 11.547750 32 H 7.361233 6.705666 5.273929 4.631867 3.698067 33 H 7.418530 7.315727 2.691157 4.967173 4.657722 34 H 2.937185 2.588783 4.475637 2.434941 2.754516 35 H 6.193843 2.679305 4.498693 6.012970 6.304581 36 H 3.745036 5.611558 3.075769 3.328960 4.064923 37 H 2.444071 6.549923 8.098749 5.260715 6.107858 38 H 4.422195 8.031844 9.402928 7.198788 8.112144 39 H 6.774800 9.871093 11.138611 9.475056 10.415214 40 H 7.130336 9.177381 8.989427 9.034934 9.971947 41 H 4.923531 7.137181 6.698040 6.582496 7.508540 42 H 5.270303 6.515802 2.260340 3.356431 3.554516 43 H 4.715024 6.956382 3.797838 2.586182 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181890 6.613647 6.142415 0.000000 10 N 15.679410 14.228793 13.668338 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811033 15.411909 12 C 1.322275 2.198668 1.340932 7.190758 14.595171 13 C 3.609400 2.432195 1.454953 4.901676 12.349674 14 C 4.488273 2.864505 2.437875 3.775630 11.377365 15 C 4.915410 3.691519 3.263981 3.600047 10.978057 16 C 5.555303 4.180282 4.192454 4.007692 11.111529 17 C 6.122101 5.108227 5.111469 4.807763 11.350880 18 C 6.361700 5.763191 5.466672 5.079945 11.219827 19 C 5.576887 5.237812 4.670606 5.041900 11.449463 20 C 4.686529 4.161523 3.462291 4.531227 11.492451 21 C 5.775040 4.321942 3.753618 2.410102 9.955202 22 C 7.085039 5.388718 5.041791 1.300436 8.874856 23 C 9.194628 7.251445 7.177773 2.308171 7.766697 24 C 9.301475 7.561531 7.250267 1.377887 6.863527 25 C 10.628112 8.973863 8.577759 2.459861 5.388415 26 C 11.808460 10.036649 9.746830 3.743284 4.831438 27 C 13.042246 11.338156 10.981792 4.881287 3.508999 28 C 13.212293 11.681722 11.180701 5.072600 2.595985 29 C 12.179378 10.793774 10.188016 4.224929 3.509211 30 C 10.851702 9.419290 8.846493 2.838536 4.832667 31 C 14.573346 13.090212 12.553230 6.476993 1.158039 32 H 2.151814 2.100872 3.128998 8.564090 16.167348 33 H 2.153131 3.226281 2.128805 7.334074 14.510999 34 H 5.897580 4.200344 4.476096 4.094630 11.189373 35 H 7.399929 6.847006 6.547236 5.493342 10.938650 36 H 6.015438 4.867958 4.027127 2.570925 9.722679 37 H 10.054395 8.028686 8.069317 3.351734 7.732571 38 H 11.851683 9.951831 9.798165 4.099848 5.634575 39 H 13.955116 12.179515 11.888663 5.847279 3.488688 40 H 12.497574 11.269304 10.562818 4.858252 3.489145 41 H 10.071918 8.789761 8.115115 2.463254 5.650659 42 H 3.932037 3.305300 2.070213 4.945989 12.132891 43 H 4.146370 2.796716 2.086459 5.128216 12.457080 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058518 3.622997 1.516489 0.000000 15 C 4.629365 4.123020 2.682798 1.561081 0.000000 16 C 5.025372 5.057732 3.890808 2.586368 1.481426 17 C 5.716852 5.738375 4.980421 3.819995 2.454095 18 C 6.261064 5.853366 5.294531 4.365568 2.817836 19 C 5.704942 4.907182 4.481127 3.867747 2.423449 20 C 4.782433 3.852309 3.153294 2.666038 1.471744 21 C 5.471576 4.789665 2.596771 1.469709 1.577363 22 C 6.610546 6.175753 3.881268 2.616003 2.671820 23 C 8.507125 8.406367 6.082141 4.783874 4.869879 24 C 8.797288 8.378398 6.037029 4.829450 4.722900 25 C 10.196242 9.648303 7.316599 6.184806 5.963645 26 C 11.282808 10.874441 8.502504 7.332041 7.178439 27 C 12.574583 12.065853 9.706754 8.583218 8.357128 28 C 12.881178 12.164763 9.877792 8.846276 8.505121 29 C 11.952386 11.092055 8.887264 7.932179 7.518701 30 C 10.587285 9.787397 7.557476 6.560804 6.186090 31 C 14.280098 13.503403 11.240104 10.244277 9.867116 32 H 1.080356 3.137475 4.463972 4.873780 5.391569 33 H 3.152772 1.080372 2.872421 4.072027 4.445592 34 H 5.138638 5.500290 4.171084 2.766558 2.224154 35 H 7.323294 6.900819 6.326375 5.359049 3.800848 36 H 5.939386 4.879085 2.758614 2.181423 2.210490 37 H 9.279959 9.329140 7.023065 5.722469 5.843470 38 H 11.212716 10.992964 8.606672 7.387170 7.346607 39 H 13.428550 13.008451 10.625956 9.478772 9.294036 40 H 12.381006 11.369695 9.269389 8.414267 7.924147 41 H 9.909857 8.971985 6.838699 5.934300 5.485715 42 H 4.145096 2.665501 1.087020 2.177645 2.912367 43 H 3.901950 3.166183 1.093314 2.117247 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332827 0.000000 21 C 2.635641 3.735151 4.064129 3.638581 2.650386 22 C 3.088362 4.139075 4.661234 4.591738 3.875060 23 C 4.716069 5.576917 6.322550 6.625167 6.135165 24 C 4.820091 5.567331 6.005834 6.185829 5.769715 25 C 6.075305 6.647313 6.897842 7.102151 6.835417 26 C 7.137065 7.689718 8.054107 8.375287 8.134527 27 C 8.345598 8.795299 9.026399 9.347086 9.197877 28 C 8.632269 8.989395 8.994938 9.218541 9.148796 29 C 7.789057 8.126853 7.985788 8.088125 8.024994 30 C 6.479328 6.917578 6.872498 6.948667 6.786162 31 C 9.998248 10.283497 10.205708 10.433449 10.432243 32 H 5.543534 6.153906 6.823979 6.425044 5.615839 33 H 5.554494 6.156363 6.029295 4.912808 3.903047 34 H 1.082996 2.110160 3.400584 3.841914 3.432890 35 H 3.304211 2.190192 1.088596 2.162450 3.331259 36 H 3.477744 4.391171 4.382849 3.706788 2.727245 37 H 5.538707 6.343027 7.178204 7.586849 7.140631 38 H 7.180004 7.801434 8.349715 8.741016 8.442011 39 H 9.202365 9.649099 9.952267 10.334940 10.190147 40 H 8.292422 8.546817 8.225916 8.240704 8.248853 41 H 5.942101 6.362203 6.168243 6.101451 5.931953 42 H 4.316166 5.255650 5.274905 4.260170 2.958729 43 H 4.670121 5.864180 6.283159 5.524252 4.197152 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539925 1.475240 0.000000 26 C 6.101143 4.723539 3.020203 2.507350 1.401436 27 C 7.285844 5.975341 4.404335 3.778573 2.422153 28 C 7.450684 6.306146 5.207829 4.267560 2.792430 29 C 6.488070 5.517784 4.956009 3.765230 2.422363 30 C 5.126150 4.131379 3.775040 2.485999 1.400789 31 C 8.831457 7.726741 6.621637 5.705494 4.230376 32 H 6.296898 7.325063 9.051826 9.462800 10.891226 33 H 5.004966 6.456931 8.791569 8.601666 9.775842 34 H 2.958136 3.053640 4.256820 4.663231 6.006556 35 H 4.883028 5.287793 6.704061 6.300459 7.007164 36 H 1.085502 2.132785 4.487668 3.915030 4.949393 37 H 4.931485 3.482848 1.080120 2.213149 2.946138 38 H 6.298792 4.843977 2.718301 2.735412 2.162883 39 H 8.231353 6.870271 5.065258 4.654264 3.406317 40 H 6.948995 6.155074 5.899683 4.635166 3.406709 41 H 4.468454 3.732824 4.043508 2.677251 2.147342 42 H 2.751393 4.143583 6.476907 6.201948 7.348847 43 H 3.087869 4.117746 6.093376 6.142558 7.422083 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790619 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455450 3.722541 32 H 11.914596 13.233865 13.614327 12.740369 11.365453 33 H 11.060204 12.182113 12.161542 11.015120 9.765876 34 H 6.922328 8.202321 8.661256 7.960893 6.634331 35 H 8.106108 8.962320 8.855132 7.870309 6.884507 36 H 6.273954 7.337948 7.316697 6.226615 4.934824 37 H 2.908709 4.244492 5.284238 5.315822 4.317790 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409111 2.155684 1.084226 2.150272 41 H 3.394492 3.874148 3.393409 2.147220 1.083366 42 H 8.616956 9.731660 9.749161 8.657142 7.387667 43 H 8.526387 9.742117 9.985000 9.069838 7.752545 31 32 33 34 35 31 C 0.000000 32 H 15.026666 0.000000 33 H 13.451767 4.168978 0.000000 34 H 10.057338 5.527603 6.131624 0.000000 35 H 9.979584 7.853136 7.020135 4.186051 0.000000 36 H 8.635835 6.862495 4.858602 3.969161 5.131836 37 H 6.626507 9.746366 9.768480 4.951596 7.501976 38 H 4.586212 11.770011 11.276572 6.804329 8.461397 39 H 2.674238 14.047493 13.163682 8.978457 9.867927 40 H 2.674212 13.214412 11.194917 8.584279 8.049110 41 H 4.599808 10.737236 8.879244 6.247484 6.224374 42 H 11.057759 5.194290 2.568193 4.800130 6.248905 43 H 11.347497 4.809824 3.514359 4.755719 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.627864 2.240287 0.000000 39 H 8.339383 4.694286 2.459218 0.000000 40 H 6.545321 6.338991 4.959200 4.302042 0.000000 41 H 4.125752 4.793324 4.296659 4.958207 2.482234 42 H 2.485723 7.482172 8.852219 10.702975 8.919319 43 H 3.242408 6.968733 8.564288 10.616351 9.503278 41 42 43 41 H 0.000000 42 H 6.563668 0.000000 43 H 7.115950 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278193 0.0637802 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4427304069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000158 -0.000111 0.000076 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000000186 -0.000001252 2 9 0.000000219 0.000001456 -0.000000156 3 9 0.000000029 0.000001404 0.000001159 4 8 0.000000072 0.000000795 -0.000001101 5 1 0.000000072 0.000001152 -0.000000799 6 7 0.000000234 0.000002545 0.000000611 7 7 -0.000000094 0.000001524 -0.000000207 8 7 0.000000394 0.000001334 -0.000000049 9 7 -0.000000210 -0.000000568 0.000000116 10 7 -0.000000625 -0.000003469 0.000000562 11 6 0.000000624 0.000002455 -0.000000400 12 6 0.000000584 0.000002422 0.000000106 13 6 0.000000233 0.000001050 0.000000068 14 6 0.000000244 0.000001016 -0.000000137 15 6 0.000000020 0.000000960 0.000000206 16 6 0.000000368 0.000000954 -0.000000122 17 6 0.000000148 0.000001089 0.000000234 18 6 0.000000293 0.000001412 0.000000841 19 6 0.000000582 0.000000810 0.000001181 20 6 0.000000152 0.000001114 0.000000547 21 6 0.000000023 0.000000258 0.000000041 22 6 0.000000213 -0.000000529 -0.000000570 23 6 -0.000000363 -0.000000800 -0.000000623 24 6 -0.000000159 -0.000001118 -0.000000494 25 6 -0.000000332 -0.000001650 -0.000000136 26 6 -0.000000386 -0.000002067 -0.000000505 27 6 -0.000000527 -0.000002804 -0.000000482 28 6 -0.000000457 -0.000002478 0.000000120 29 6 -0.000000211 -0.000002201 0.000000263 30 6 -0.000000312 -0.000001589 0.000000370 31 6 -0.000000540 -0.000003448 0.000000661 32 1 0.000000437 0.000002744 -0.000000613 33 1 0.000000476 0.000001766 0.000000788 34 1 0.000000123 0.000001002 -0.000000580 35 1 0.000000129 0.000001142 0.000001031 36 1 -0.000000088 0.000000103 0.000000432 37 1 -0.000000321 -0.000001000 -0.000001333 38 1 -0.000000341 -0.000001912 -0.000001176 39 1 -0.000000577 -0.000002834 -0.000000658 40 1 -0.000000343 -0.000002316 0.000001096 41 1 -0.000000247 -0.000001463 0.000000785 42 1 0.000000311 0.000000798 0.000000495 43 1 0.000000024 0.000000757 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003469 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000144 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 159 DE= -2.23D-11 DEPred=-2.88D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 3.73D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00009 0.00191 0.00199 0.00259 0.00762 Eigenvalues --- 0.00903 0.01234 0.01478 0.01552 0.01691 Eigenvalues --- 0.01812 0.01831 0.01899 0.01992 0.02019 Eigenvalues --- 0.02081 0.02095 0.02139 0.02149 0.02167 Eigenvalues --- 0.02172 0.02203 0.02214 0.02262 0.02274 Eigenvalues --- 0.02476 0.02533 0.02564 0.02768 0.03098 Eigenvalues --- 0.03351 0.03516 0.04023 0.05084 0.05241 Eigenvalues --- 0.05562 0.05683 0.06224 0.06722 0.07100 Eigenvalues --- 0.07223 0.08305 0.08980 0.10129 0.11405 Eigenvalues --- 0.12222 0.12822 0.13721 0.14711 0.14966 Eigenvalues --- 0.15467 0.15561 0.15907 0.15986 0.16019 Eigenvalues --- 0.16199 0.17208 0.17725 0.18593 0.20679 Eigenvalues --- 0.20917 0.21825 0.22532 0.22832 0.22915 Eigenvalues --- 0.23455 0.23810 0.24005 0.24538 0.24640 Eigenvalues --- 0.25171 0.25711 0.26537 0.28039 0.28142 Eigenvalues --- 0.29748 0.29817 0.30466 0.31517 0.32351 Eigenvalues --- 0.32782 0.33344 0.34282 0.34681 0.34755 Eigenvalues --- 0.34973 0.35018 0.35231 0.35294 0.35413 Eigenvalues --- 0.35485 0.35562 0.35752 0.35882 0.36000 Eigenvalues --- 0.36396 0.36433 0.37577 0.39335 0.41869 Eigenvalues --- 0.42652 0.43655 0.45209 0.45782 0.46340 Eigenvalues --- 0.46824 0.47324 0.48098 0.49459 0.50023 Eigenvalues --- 0.50453 0.51543 0.52106 0.52530 0.53306 Eigenvalues --- 0.54848 0.55946 0.56659 0.59413 0.61068 Eigenvalues --- 0.63507 0.67268 1.29632 Eigenvalue 1 is 8.83D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50537 0.50292 0.48085 0.47840 0.06441 D92 D90 D4 D99 D84 1 0.06128 0.05885 -0.05300 -0.04703 0.04089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.34845103D-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: 0.49563 0.50437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 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1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 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0.00001 0.00000 3.06602 D55 -2.48519 -0.00000 -0.00000 0.00001 0.00000 -2.48518 D56 0.51966 0.00000 -0.00000 0.00000 0.00000 0.51966 D57 1.22831 -0.00000 -0.00001 0.00001 0.00000 1.22832 D58 -2.05003 0.00000 -0.00000 0.00001 0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 0.00000 0.00000 -0.20680 D60 -2.55868 -0.00000 -0.00000 0.00000 0.00000 -2.55868 D61 2.32187 0.00000 0.00000 -0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 0.00000 -0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 0.00000 -0.00000 3.13389 D64 -0.21012 -0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 0.00000 0.00000 2.91626 D67 -2.83403 0.00000 0.00000 0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 0.00000 0.00000 0.50585 D70 -2.43593 -0.00000 -0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 0.00000 -0.00000 -0.00000 -0.00000 2.65667 D73 2.74735 0.00000 0.00000 -0.00000 -0.00000 2.74735 D74 -0.25195 -0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11175 0.00000 -0.00002 0.00000 -0.00002 -0.11177 D76 3.01658 0.00000 -0.00002 0.00001 -0.00002 3.01656 D77 1.20788 -0.00000 -0.00002 0.00000 -0.00002 1.20786 D78 -1.94697 -0.00000 -0.00002 0.00001 -0.00002 -1.94699 D79 -2.72918 0.00000 -0.00002 0.00000 -0.00002 -2.72920 D80 0.39916 0.00000 -0.00002 0.00001 -0.00002 0.39914 D81 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D82 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13313 0.00000 0.00001 0.00000 0.00001 -3.13311 D84 0.00277 0.00000 0.00001 0.00000 0.00001 0.00278 D85 -3.06510 0.00000 0.00009 0.00000 0.00009 -3.06501 D86 0.07783 0.00000 0.00009 0.00000 0.00009 0.07792 D87 0.08243 0.00000 0.00009 0.00000 0.00009 0.08253 D88 -3.05782 0.00000 0.00009 0.00000 0.00009 -3.05773 D89 -3.13571 -0.00000 0.00000 -0.00000 0.00000 -3.13571 D90 0.01116 -0.00000 0.00001 -0.00000 0.00001 0.01117 D91 0.00455 0.00000 0.00001 0.00000 0.00001 0.00455 D92 -3.13176 0.00000 0.00001 0.00000 0.00001 -3.13175 D93 3.13676 0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D96 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13407 -0.00000 -0.00001 -0.00000 -0.00001 3.13406 D100 -0.00499 -0.00000 -0.00001 -0.00000 -0.00001 -0.00500 D101 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D103 3.13810 0.00000 -0.00000 0.00000 -0.00000 3.13810 D104 -0.00201 0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D106 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.913263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649439 5.299932 7.298010 2 9 0 -1.111998 7.918941 3.843939 3 9 0 3.887979 9.620496 3.884585 4 8 0 3.115876 5.624280 4.903878 5 1 0 3.257180 5.387583 3.965594 6 7 0 5.254046 7.458879 0.949402 7 7 0 4.347841 6.054551 2.457123 8 7 0 4.950356 7.089384 3.081310 9 7 0 2.054752 7.542580 8.479396 10 7 0 -0.391118 9.414570 15.446001 11 6 0 4.553216 6.322048 1.180070 12 6 0 5.482173 7.915855 2.169050 13 6 0 4.939619 7.173888 4.533768 14 6 0 3.540236 6.926829 5.063322 15 6 0 2.419410 8.004958 4.927829 16 6 0 1.063703 7.508190 4.596310 17 6 0 0.116901 8.358425 4.155755 18 6 0 0.344813 9.789809 4.256595 19 6 0 1.632280 10.179287 4.202699 20 6 0 2.658032 9.343997 4.365634 21 6 0 3.076239 7.577524 6.296751 22 6 0 2.297412 6.917377 7.365227 23 6 0 1.011345 5.521738 8.873293 24 6 0 1.324787 6.764742 9.351571 25 6 0 0.953792 7.318428 10.667674 26 6 0 0.291623 6.537831 11.624870 27 6 0 -0.057465 7.072050 12.854791 28 6 0 0.257857 8.405342 13.143951 29 6 0 0.922177 9.194912 12.199224 30 6 0 1.265606 8.649950 10.971040 31 6 0 -0.101663 8.964318 14.419091 32 1 0 4.184426 5.675247 0.397248 33 1 0 6.010478 8.819353 2.436981 34 1 0 0.834954 6.457396 4.724318 35 1 0 -0.487091 10.425571 4.554559 36 1 0 3.703381 8.371775 6.689398 37 1 0 0.448477 4.732476 9.349638 38 1 0 0.048366 5.501997 11.415230 39 1 0 -0.569442 6.464482 13.592315 40 1 0 1.164019 10.226335 12.429928 41 1 0 1.779550 9.252050 10.231434 42 1 0 5.326221 8.148748 4.819774 43 1 0 5.585216 6.391878 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139587 0.000000 3 F 5.943888 5.281733 0.000000 4 O 2.826218 4.925836 4.195812 0.000000 5 H 3.701014 5.050968 4.280423 0.977941 0.000000 6 N 7.613085 7.008317 3.892818 4.855451 4.168352 7 N 5.593301 5.933721 3.868473 2.772991 1.977341 8 N 5.646127 6.166190 2.860144 2.972137 2.558306 9 N 2.566986 5.626492 5.365700 4.194066 5.144341 10 N 9.353281 11.720257 12.329615 11.738895 12.701434 11 C 6.848784 6.460721 4.317025 4.052107 3.211243 12 C 6.916583 6.803554 2.896604 4.281349 3.817109 13 C 4.688073 6.136207 2.741035 2.421633 2.518791 14 C 3.348991 4.910648 2.960774 1.379180 1.911650 15 C 3.678013 3.695004 2.419714 2.480578 2.911770 16 C 3.538175 2.338472 3.597905 2.802701 3.115464 17 C 4.645086 1.341853 3.985898 4.126632 4.327056 18 C 5.577746 2.406809 3.566662 5.044739 5.286412 19 C 5.778352 3.573365 2.345554 4.841570 5.065269 20 C 5.096131 4.063997 1.349307 3.786241 4.021470 21 C 2.868049 4.865612 3.263618 2.399340 3.203572 22 C 1.743707 5.002667 4.685256 2.898314 3.849536 23 C 1.714024 5.962346 7.068383 4.493976 5.398822 24 C 2.543262 6.132219 6.679313 4.928553 5.885529 25 C 3.989096 7.154821 7.740753 6.384833 7.345177 26 C 4.700827 8.026238 9.074613 7.347293 8.293497 27 C 6.077149 9.111790 10.125497 8.682347 9.635461 28 C 6.764252 9.412934 10.019493 9.154310 10.116573 29 C 6.302514 8.693490 8.838004 8.413311 9.366998 30 C 4.986090 7.548705 7.618178 7.027705 7.980330 31 C 8.197797 10.674617 11.283777 10.585259 11.547747 32 H 7.361218 6.705665 5.273935 4.631858 3.698058 33 H 7.418530 7.315732 2.691169 4.967171 4.657720 34 H 2.937176 2.588783 4.475636 2.434940 2.754513 35 H 6.193824 2.679307 4.498694 6.012969 6.304583 36 H 3.745038 5.611557 3.075768 3.328960 4.064924 37 H 2.444073 6.549913 8.098747 5.260715 6.107856 38 H 4.422190 8.031968 9.402940 7.198770 8.112130 39 H 6.774798 9.871204 11.138629 9.475044 10.415205 40 H 7.130335 9.177338 8.989432 9.034938 9.971951 41 H 4.923530 7.137109 6.698038 6.582503 7.508545 42 H 5.270307 6.515806 2.260345 3.356432 3.554517 43 H 4.715025 6.956383 3.797843 2.586181 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613642 6.142413 0.000000 10 N 15.679413 14.228788 13.668336 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411908 12 C 1.322275 2.198669 1.340933 7.190758 14.595174 13 C 3.609399 2.432195 1.454953 4.901670 12.349666 14 C 4.488269 2.864502 2.437875 3.775629 11.377364 15 C 4.915409 3.691520 3.263985 3.600055 10.978070 16 C 5.555299 4.180281 4.192457 4.007707 11.111552 17 C 6.122102 5.108232 5.111476 4.807779 11.350911 18 C 6.361707 5.763200 5.466682 5.079958 11.219858 19 C 5.576895 5.237820 4.670616 5.041908 11.449487 20 C 4.686534 4.161529 3.462300 4.531235 11.492468 21 C 5.775038 4.321940 3.753619 2.410102 9.955203 22 C 7.085035 5.388712 5.041790 1.300436 8.874856 23 C 9.194622 7.251437 7.177770 2.308172 7.766694 24 C 9.301471 7.561524 7.250263 1.377886 6.863526 25 C 10.628110 8.973857 8.577756 2.459861 5.388414 26 C 11.808454 10.036635 9.746815 3.743280 4.831439 27 C 13.042242 11.338145 10.981780 4.881285 3.509001 28 C 13.212295 11.681716 11.180700 5.072600 2.595985 29 C 12.179384 10.793775 10.188024 4.224932 3.509209 30 C 10.851707 9.419292 8.846501 2.838540 4.832665 31 C 14.573349 13.090207 12.553229 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167347 33 H 2.153131 3.226282 2.128805 7.334078 14.511007 34 H 5.897571 4.200338 4.476095 4.094648 11.189397 35 H 7.399937 6.847015 6.547247 5.493355 10.938685 36 H 6.015438 4.867957 4.027129 2.570922 9.722677 37 H 10.054389 8.028679 8.069316 3.351734 7.732565 38 H 11.851669 9.951809 9.798139 4.099840 5.634579 39 H 13.955110 12.179501 11.888646 5.847276 3.488692 40 H 12.497585 11.269311 10.562835 4.858257 3.489141 41 H 10.071927 8.789769 8.115134 2.463263 5.650657 42 H 3.932037 3.305301 2.070214 4.945986 12.132887 43 H 4.146372 2.796715 2.086459 5.128201 12.457059 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622995 1.516489 0.000000 15 C 4.629364 4.123022 2.682800 1.561080 0.000000 16 C 5.025369 5.057732 3.890809 2.586368 1.481427 17 C 5.716854 5.738379 4.980424 3.819996 2.454095 18 C 6.261072 5.853375 5.294535 4.365568 2.817836 19 C 5.704950 4.907192 4.481130 3.867745 2.423447 20 C 4.782438 3.852316 3.153297 2.666037 1.471744 21 C 5.471573 4.789666 2.596771 1.469709 1.577363 22 C 6.610540 6.175752 3.881265 2.616003 2.671821 23 C 8.507116 8.406365 6.082139 4.783874 4.869878 24 C 8.797282 8.378396 6.037023 4.829448 4.722905 25 C 10.196237 9.648303 7.316592 6.184804 5.963655 26 C 11.282800 10.874432 8.502480 7.332033 7.178460 27 C 12.574578 12.065846 9.706732 8.583212 8.357150 28 C 12.881176 12.164766 9.877785 8.846275 8.505133 29 C 11.952387 11.092066 8.887272 7.932183 7.518703 30 C 10.587285 9.787408 7.557487 6.560809 6.186088 31 C 14.280098 13.503407 11.240097 10.244277 9.867130 32 H 1.080356 3.137476 4.463971 4.873775 5.391567 33 H 3.152772 1.080372 2.872422 4.072028 4.445597 34 H 5.138628 5.500285 4.171085 2.766559 2.224155 35 H 7.323304 6.900829 6.326378 5.359048 3.800848 36 H 5.939385 4.879088 2.758615 2.181423 2.210489 37 H 9.279950 9.329139 7.023066 5.722470 5.843467 38 H 11.212701 10.992943 8.606631 7.387154 7.346634 39 H 13.428543 13.008440 10.625926 9.478763 9.294064 40 H 12.381011 11.369714 9.269409 8.414276 7.924142 41 H 9.909860 8.972004 6.838727 5.934311 5.485699 42 H 4.145096 2.665502 1.087020 2.177646 2.912371 43 H 3.901951 3.166186 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638577 2.650384 22 C 3.088366 4.139078 4.661234 4.591737 3.875060 23 C 4.716070 5.576915 6.322546 6.625162 6.135163 24 C 4.820103 5.567345 6.005845 6.185835 5.769720 25 C 6.075323 6.647335 6.897863 7.102165 6.835428 26 C 7.137111 7.689783 8.054170 8.375331 8.134553 27 C 8.345643 8.795362 9.026462 9.347130 9.197905 28 C 8.632291 8.989424 8.994966 9.218563 9.148813 29 C 7.789054 8.126843 7.985776 8.088117 8.024996 30 C 6.479318 6.917559 6.872475 6.948651 6.786158 31 C 9.998271 10.283528 10.205739 10.433473 10.432261 32 H 5.543529 6.153907 6.823987 6.425052 5.615843 33 H 5.554497 6.156370 6.029307 4.912821 3.903057 34 H 1.082996 2.110160 3.400585 3.841912 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382845 3.706781 2.727242 37 H 5.538702 6.343017 7.178192 7.586838 7.140627 38 H 7.180069 7.801529 8.349807 8.741077 8.442045 39 H 9.202424 9.649184 9.952353 10.335001 10.190184 40 H 8.292404 8.546783 8.225876 8.240678 8.248845 41 H 5.942063 6.362141 6.168173 6.101401 5.931930 42 H 4.316169 5.255654 5.274910 4.260173 2.958733 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020202 2.507349 1.401436 27 C 7.285842 5.975339 4.404333 3.778572 2.422153 28 C 7.450685 6.306146 5.207825 4.267559 2.792429 29 C 6.488075 5.517786 4.956004 3.765229 2.422362 30 C 5.126155 4.131382 3.775037 2.485999 1.400789 31 C 8.831459 7.726741 6.621633 5.705493 4.230375 32 H 6.296894 7.325056 9.051814 9.462792 10.891221 33 H 5.004970 6.456933 8.791571 8.601668 9.775846 34 H 2.958140 3.053649 4.256825 4.663247 6.006577 35 H 4.883024 5.287792 6.704055 6.300468 7.007186 36 H 1.085502 2.132785 4.487669 3.915027 4.949390 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298782 4.843969 2.718302 2.735409 2.162882 39 H 8.231349 6.870269 5.065257 4.654263 3.406317 40 H 6.949004 6.155078 5.899679 4.635166 3.406709 41 H 4.468464 3.732830 4.043503 2.677251 2.147342 42 H 2.751396 4.143584 6.476909 6.201946 7.348843 43 H 3.087867 4.117738 6.093370 6.142544 7.422065 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914590 13.233861 13.614324 12.740367 11.365449 33 H 11.060196 12.182109 12.161549 11.015137 9.765894 34 H 6.922376 8.202365 8.661279 7.960893 6.634326 35 H 8.106183 8.962395 8.855164 7.870290 6.884475 36 H 6.273940 7.337937 7.316695 6.226623 4.934834 37 H 2.908709 4.244488 5.284231 5.315813 4.317782 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616934 9.731642 9.749158 8.657156 7.387684 43 H 8.526341 9.742074 9.984980 9.069843 7.752555 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451775 4.168978 0.000000 34 H 10.057362 5.527591 6.131624 0.000000 35 H 9.979620 7.853145 7.020148 4.186052 0.000000 36 H 8.635834 6.862494 4.858608 3.969164 5.131829 37 H 6.626500 9.746354 9.768482 4.951595 7.501959 38 H 4.586214 11.770002 11.276551 6.804396 8.461507 39 H 2.674239 14.047489 13.163672 8.978516 9.868031 40 H 2.674212 13.214411 11.194944 8.584266 8.049056 41 H 4.599807 10.737232 8.879272 6.247454 6.224285 42 H 11.057756 5.194290 2.568195 4.800132 6.248909 43 H 11.347477 4.809825 3.514361 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627840 2.240295 0.000000 39 H 8.339368 4.694285 2.459220 0.000000 40 H 6.545338 6.338981 4.959200 4.302043 0.000000 41 H 4.125776 4.793315 4.296658 4.958208 2.482235 42 H 2.485728 7.482177 8.852180 10.702947 8.919347 43 H 3.242408 6.968732 8.564216 10.616293 9.503302 41 42 43 41 H 0.000000 42 H 6.563704 0.000000 43 H 7.115988 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424876495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000078 0.000054 -0.000036 Rot= 1.000000 -0.000001 0.000000 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2331 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000000157 -0.000001022 2 9 0.000000271 0.000001436 -0.000000104 3 9 0.000000267 0.000001286 0.000001001 4 8 0.000000077 0.000000800 -0.000000740 5 1 0.000000166 0.000001233 -0.000000906 6 7 0.000000472 0.000002555 0.000000249 7 7 0.000000274 0.000001869 -0.000000442 8 7 0.000000288 0.000001679 -0.000000037 9 7 -0.000000078 -0.000000655 -0.000000064 10 7 -0.000000609 -0.000003658 0.000000573 11 6 0.000000439 0.000002419 -0.000000404 12 6 0.000000388 0.000001897 0.000000369 13 6 0.000000248 0.000000966 0.000000023 14 6 0.000000083 0.000000759 -0.000000089 15 6 0.000000094 0.000000866 0.000000135 16 6 0.000000237 0.000001019 -0.000000122 17 6 0.000000154 0.000001209 0.000000180 18 6 0.000000231 0.000001087 0.000000824 19 6 0.000000416 0.000001303 0.000001060 20 6 0.000000210 0.000001062 0.000000774 21 6 0.000000076 0.000000232 0.000000142 22 6 -0.000000098 -0.000000142 -0.000000286 23 6 -0.000000172 -0.000000839 -0.000000996 24 6 -0.000000242 -0.000001052 -0.000000409 25 6 -0.000000285 -0.000001632 -0.000000227 26 6 -0.000000360 -0.000001959 -0.000000613 27 6 -0.000000454 -0.000002478 -0.000000383 28 6 -0.000000454 -0.000002672 0.000000212 29 6 -0.000000388 -0.000002301 0.000000643 30 6 -0.000000278 -0.000001736 0.000000398 31 6 -0.000000542 -0.000003197 0.000000398 32 1 0.000000433 0.000002787 -0.000000675 33 1 0.000000324 0.000001827 0.000000816 34 1 0.000000136 0.000000986 -0.000000584 35 1 0.000000217 0.000001123 0.000001025 36 1 0.000000037 0.000000065 0.000000459 37 1 -0.000000255 -0.000001020 -0.000001343 38 1 -0.000000429 -0.000001939 -0.000001079 39 1 -0.000000551 -0.000002825 -0.000000712 40 1 -0.000000350 -0.000002360 0.000001068 41 1 -0.000000198 -0.000001419 0.000000684 42 1 0.000000167 0.000000799 0.000000470 43 1 0.000000121 0.000000776 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000030 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 134 136 137 156 157 160 DE= 3.64D-11 DEPred=-2.91D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00016 0.00168 0.00215 0.00325 0.00729 Eigenvalues --- 0.00872 0.00918 0.01417 0.01509 0.01702 Eigenvalues --- 0.01782 0.01836 0.01913 0.01984 0.02018 Eigenvalues --- 0.02071 0.02089 0.02137 0.02152 0.02169 Eigenvalues --- 0.02178 0.02201 0.02213 0.02258 0.02272 Eigenvalues --- 0.02467 0.02536 0.02617 0.02766 0.02974 Eigenvalues --- 0.03335 0.03547 0.03927 0.05137 0.05264 Eigenvalues --- 0.05539 0.05681 0.06357 0.06740 0.07040 Eigenvalues --- 0.07147 0.08121 0.08939 0.09949 0.11389 Eigenvalues --- 0.11855 0.12777 0.13756 0.14554 0.14977 Eigenvalues --- 0.15481 0.15570 0.15893 0.15985 0.16004 Eigenvalues --- 0.16170 0.17211 0.17782 0.18471 0.20673 Eigenvalues --- 0.20925 0.21820 0.22353 0.22790 0.22983 Eigenvalues --- 0.23429 0.23877 0.23998 0.24479 0.24621 Eigenvalues --- 0.25086 0.25477 0.26112 0.27675 0.27983 Eigenvalues --- 0.29433 0.29652 0.30328 0.31336 0.31930 Eigenvalues --- 0.32666 0.33325 0.34214 0.34341 0.34834 Eigenvalues --- 0.34941 0.35029 0.35198 0.35314 0.35420 Eigenvalues --- 0.35511 0.35540 0.35736 0.35895 0.36024 Eigenvalues --- 0.36208 0.36607 0.37540 0.40027 0.42113 Eigenvalues --- 0.42617 0.43602 0.45623 0.45916 0.46380 Eigenvalues --- 0.46688 0.47817 0.48376 0.49189 0.50350 Eigenvalues --- 0.50609 0.51659 0.51991 0.53230 0.53525 Eigenvalues --- 0.54620 0.56328 0.57056 0.59516 0.61710 Eigenvalues --- 0.64837 0.68512 1.29474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.04466011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65337 0.34663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -2.48519 D56 0.51966 0.00000 -0.00000 -0.00000 -0.00000 0.51966 D57 1.22832 0.00000 -0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 0.00000 -0.00000 -0.00000 -0.00000 -2.05003 D59 -0.20680 0.00000 -0.00000 0.00000 0.00000 -0.20680 D60 -2.55868 -0.00000 -0.00000 0.00000 -0.00000 -2.55868 D61 2.32188 0.00000 -0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13389 D64 -0.21011 0.00000 -0.00000 0.00000 -0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 0.00000 -0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 -0.00000 -0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 0.00000 0.00000 -0.27011 D72 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 D73 2.74735 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0.00000 -0.00000 0.00000 -0.00000 0.00455 D92 -3.13175 -0.00000 -0.00000 -0.00000 -0.00000 -3.13176 D93 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D94 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D95 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D96 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 0.00000 0.00000 0.00000 3.13407 D100 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.272639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649456 5.299928 7.298017 2 9 0 -1.111998 7.918926 3.843943 3 9 0 3.887974 9.620497 3.884585 4 8 0 3.115883 5.624280 4.903881 5 1 0 3.257183 5.387583 3.965597 6 7 0 5.254038 7.458884 0.949399 7 7 0 4.347836 6.054557 2.457121 8 7 0 4.950353 7.089389 3.081308 9 7 0 2.054754 7.542581 8.479397 10 7 0 -0.391128 9.414573 15.445997 11 6 0 4.553209 6.322054 1.180068 12 6 0 5.482168 7.915860 2.169047 13 6 0 4.939621 7.173893 4.533765 14 6 0 3.540240 6.926830 5.063323 15 6 0 2.419410 8.004956 4.927830 16 6 0 1.063704 7.508184 4.596313 17 6 0 0.116900 8.358414 4.155756 18 6 0 0.344808 9.789799 4.256591 19 6 0 1.632273 10.179282 4.202695 20 6 0 2.658027 9.343994 4.365632 21 6 0 3.076242 7.577526 6.296752 22 6 0 2.297419 6.917377 7.365230 23 6 0 1.011360 5.521734 8.873299 24 6 0 1.324794 6.764741 9.351574 25 6 0 0.953794 7.318428 10.667675 26 6 0 0.291597 6.537841 11.624858 27 6 0 -0.057494 7.072061 12.854778 28 6 0 0.257854 8.405344 13.143950 29 6 0 0.922202 9.194905 12.199235 30 6 0 1.265633 8.649942 10.971052 31 6 0 -0.101670 8.964321 14.419089 32 1 0 4.184415 5.675254 0.397247 33 1 0 6.010474 8.819358 2.436976 34 1 0 0.834957 6.457389 4.724327 35 1 0 -0.487099 10.425559 4.554552 36 1 0 3.703383 8.371780 6.689397 37 1 0 0.448500 4.732468 9.349647 38 1 0 0.048316 5.502014 11.415209 39 1 0 -0.569494 6.464500 13.592293 40 1 0 1.164063 10.226322 12.429948 41 1 0 1.779599 9.252036 10.231455 42 1 0 5.326222 8.148753 4.819771 43 1 0 5.585220 6.391884 4.942421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139592 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826216 4.925835 4.195812 0.000000 5 H 3.701012 5.050964 4.280422 0.977941 0.000000 6 N 7.613085 7.008312 3.892816 4.855452 4.168354 7 N 5.593298 5.933711 3.868468 2.772991 1.977341 8 N 5.646125 6.166186 2.860141 2.972137 2.558307 9 N 2.566987 5.626490 5.365699 4.194065 5.144340 10 N 9.353281 11.720251 12.329614 11.738895 12.701433 11 C 6.848782 6.460711 4.317021 4.052108 3.211244 12 C 6.916582 6.803551 2.896603 4.281351 3.817111 13 C 4.688071 6.136205 2.741034 2.421633 2.518792 14 C 3.348989 4.910647 2.960774 1.379180 1.911650 15 C 3.678014 3.695004 2.419714 2.480578 2.911768 16 C 3.538178 2.338472 3.597906 2.802701 3.115462 17 C 4.645091 1.341852 3.985898 4.126631 4.327052 18 C 5.577752 2.406809 3.566662 5.044739 5.286408 19 C 5.778357 3.573365 2.345554 4.841571 5.065267 20 C 5.096133 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865613 3.263616 2.399340 3.203572 22 C 1.743707 5.002668 4.685255 2.898313 3.849535 23 C 1.714024 5.962349 7.068383 4.493974 5.398819 24 C 2.543262 6.132218 6.679312 4.928552 5.885528 25 C 3.989096 7.154818 7.740752 6.384832 7.345176 26 C 4.700826 8.026215 9.074609 7.347293 8.293496 27 C 6.077149 9.111768 10.125494 8.682347 9.635460 28 C 6.764252 9.412929 10.019492 9.154310 10.116572 29 C 6.302514 8.693503 8.838006 8.413310 9.366997 30 C 4.986091 7.548722 7.618180 7.027703 7.980329 31 C 8.197797 10.674611 11.283776 10.585258 11.547746 32 H 7.361217 6.705652 5.273931 4.631858 3.698059 33 H 7.418530 7.315732 2.691170 4.967173 4.657722 34 H 2.937177 2.588783 4.475637 2.434940 2.754511 35 H 6.193833 2.679306 4.498694 6.012969 6.304579 36 H 3.745037 5.611558 3.075766 3.328960 4.064924 37 H 2.444073 6.549919 8.098747 5.260712 6.107853 38 H 4.422190 8.031928 9.402935 7.198771 8.112129 39 H 6.774797 9.871170 11.138624 9.475045 10.415204 40 H 7.130335 9.177364 8.989435 9.034936 9.971949 41 H 4.923531 7.137145 6.698042 6.582500 7.508543 42 H 5.270305 6.515806 2.260345 3.356432 3.554517 43 H 4.715023 6.956381 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142413 0.000000 10 N 15.679413 14.228787 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198668 1.340933 7.190759 14.595176 13 C 3.609399 2.432195 1.454953 4.901672 12.349669 14 C 4.488269 2.864500 2.437874 3.775629 11.377365 15 C 4.915407 3.691515 3.263982 3.600054 10.978068 16 C 5.555297 4.180275 4.192455 4.007705 11.111548 17 C 6.122097 5.108223 5.111471 4.807778 11.350908 18 C 6.361700 5.763190 5.466676 5.079960 11.219858 19 C 5.576888 5.237811 4.670611 5.041910 11.449488 20 C 4.686530 4.161522 3.462296 4.531234 11.492468 21 C 5.775038 4.321938 3.753619 2.410103 9.955203 22 C 7.085035 5.388710 5.041789 1.300436 8.874856 23 C 9.194621 7.251435 7.177769 2.308172 7.766694 24 C 9.301470 7.561522 7.250263 1.377887 6.863526 25 C 10.628109 8.973855 8.577756 2.459861 5.388414 26 C 11.808454 10.036635 9.746818 3.743282 4.831439 27 C 13.042242 11.338144 10.981783 4.881286 3.509001 28 C 13.212295 11.681715 11.180700 5.072600 2.595985 29 C 12.179384 10.793773 10.188022 4.224931 3.509210 30 C 10.851706 9.419289 8.846499 2.838539 4.832665 31 C 14.573349 13.090206 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167343 33 H 2.153130 3.226282 2.128805 7.334079 14.511010 34 H 5.897571 4.200335 4.476094 4.094642 11.189389 35 H 7.399929 6.847005 6.547241 5.493358 10.938688 36 H 6.015437 4.867956 4.027129 2.570923 9.722679 37 H 10.054387 8.028676 8.069314 3.351734 7.732565 38 H 11.851670 9.951810 9.798145 4.099842 5.634579 39 H 13.955110 12.179501 11.888650 5.847277 3.488691 40 H 12.497584 11.269308 10.562832 4.858256 3.489141 41 H 10.071926 8.789765 8.115129 2.463261 5.650657 42 H 3.932037 3.305300 2.070214 4.945988 12.132891 43 H 4.146372 2.796716 2.086459 5.128205 12.457066 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629360 4.123022 2.682800 1.561081 0.000000 16 C 5.025364 5.057732 3.890809 2.586368 1.481426 17 C 5.716845 5.738377 4.980423 3.819995 2.454095 18 C 6.261061 5.853371 5.294534 4.365568 2.817836 19 C 5.704941 4.907188 4.481129 3.867746 2.423448 20 C 4.782432 3.852314 3.153296 2.666037 1.471743 21 C 5.471572 4.789666 2.596771 1.469709 1.577363 22 C 6.610539 6.175752 3.881265 2.616002 2.671821 23 C 8.507115 8.406364 6.082138 4.783873 4.869879 24 C 8.797280 8.378397 6.037024 4.829448 4.722905 25 C 10.196236 9.648304 7.316594 6.184804 5.963654 26 C 11.282798 10.874435 8.502487 7.332035 7.178454 27 C 12.574576 12.065849 9.706739 8.583213 8.357144 28 C 12.881174 12.164767 9.877788 8.846275 8.505132 29 C 11.952386 11.092066 8.887270 7.932182 7.518706 30 C 10.587284 9.787407 7.557484 6.560808 6.186092 31 C 14.280096 13.503408 11.240100 10.244277 9.867128 32 H 1.080355 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072029 4.445599 34 H 5.138626 5.500287 4.171085 2.766558 2.224155 35 H 7.323291 6.900824 6.326377 5.359049 3.800849 36 H 5.939384 4.879088 2.758616 2.181423 2.210490 37 H 9.279947 9.329137 7.023064 5.722468 5.843468 38 H 11.212700 10.992948 8.606643 7.387157 7.346625 39 H 13.428540 13.008444 10.625935 9.478765 9.294056 40 H 12.381010 11.369712 9.269404 8.414274 7.924149 41 H 9.909859 8.972001 6.838719 5.934309 5.485709 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635642 3.735152 4.064129 3.638579 2.650385 22 C 3.088366 4.139079 4.661237 4.591739 3.875061 23 C 4.716071 5.576919 6.322552 6.625166 6.135165 24 C 4.820101 5.567344 6.005847 6.185838 5.769721 25 C 6.075320 6.647334 6.897864 7.102167 6.835427 26 C 7.137097 7.689765 8.054155 8.375322 8.134547 27 C 8.345629 8.795346 9.026448 9.347122 9.197899 28 C 8.632287 8.989422 8.994967 9.218564 9.148812 29 C 7.789061 8.126855 7.985792 8.088130 8.025002 30 C 6.479327 6.917574 6.872494 6.948666 6.786165 31 C 9.998267 10.283525 10.205739 10.433474 10.432261 32 H 5.543522 6.153895 6.823973 6.425040 5.615835 33 H 5.554498 6.156370 6.029305 4.912820 3.903057 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706784 2.727243 37 H 5.538704 6.343023 7.178200 7.586845 7.140629 38 H 7.180046 7.801498 8.349779 8.741059 8.442034 39 H 9.202405 9.649159 9.952331 10.334986 10.190174 40 H 8.292417 8.546805 8.225904 8.240699 8.248856 41 H 5.942083 6.362173 6.168210 6.101429 5.931945 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101140 4.723537 3.020201 2.507349 1.401436 27 C 7.285843 5.975340 4.404333 3.778572 2.422153 28 C 7.450686 6.306146 5.207826 4.267559 2.792429 29 C 6.488074 5.517786 4.956005 3.765229 2.422362 30 C 5.126154 4.131382 3.775038 2.485999 1.400789 31 C 8.831459 7.726741 6.621633 5.705493 4.230375 32 H 6.296892 7.325054 9.051812 9.462790 10.891217 33 H 5.004971 6.456934 8.791571 8.601669 9.775848 34 H 2.958139 3.053646 4.256823 4.663242 6.006571 35 H 4.883028 5.287797 6.704063 6.300474 7.007190 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946135 38 H 6.298784 4.843970 2.718300 2.735409 2.162882 39 H 8.231350 6.870269 5.065256 4.654263 3.406317 40 H 6.949003 6.155077 5.899680 4.635166 3.406709 41 H 4.468462 3.732829 4.043505 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201947 7.348845 43 H 3.087868 4.117740 6.093370 6.142547 7.422070 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914585 13.233856 13.614321 12.740365 11.365448 33 H 11.060201 12.182113 12.161552 11.015137 9.765893 34 H 6.922359 8.202349 8.661272 7.960895 6.634331 35 H 8.106168 8.962381 8.855167 7.870312 6.884501 36 H 6.273946 7.337942 7.316697 6.226622 4.934832 37 H 2.908707 4.244487 5.284232 5.315815 4.317784 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616942 9.731649 9.749161 8.657153 7.387680 43 H 8.526354 9.742087 9.984986 9.069841 7.752551 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057355 5.527587 6.131626 0.000000 35 H 9.979622 7.853129 7.020147 4.186052 0.000000 36 H 8.635836 6.862492 4.858609 3.969163 5.131833 37 H 6.626500 9.746351 9.768482 4.951594 7.501971 38 H 4.586213 11.769997 11.276558 6.804370 8.461476 39 H 2.674239 14.047484 13.163678 8.978494 9.868006 40 H 2.674212 13.214410 11.194942 8.584274 8.049093 41 H 4.599808 10.737232 8.879269 6.247468 6.224332 42 H 11.057760 5.194290 2.568195 4.800133 6.248910 43 H 11.347484 4.809825 3.514360 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627848 2.240290 0.000000 39 H 8.339374 4.694283 2.459220 0.000000 40 H 6.545334 6.338984 4.959200 4.302042 0.000000 41 H 4.125769 4.793318 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852193 10.702958 8.919341 43 H 3.242410 6.968730 8.564238 10.616311 9.503294 41 42 43 41 H 0.000000 42 H 6.563694 0.000000 43 H 7.115975 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426853465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000029 -0.000019 0.000013 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3311 3231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2768 1343. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000117 -0.000001055 2 9 0.000000189 0.000001390 -0.000000127 3 9 0.000000232 0.000001260 0.000001037 4 8 0.000000114 0.000000875 -0.000000814 5 1 0.000000173 0.000001239 -0.000000864 6 7 0.000000447 0.000002486 0.000000154 7 7 0.000000288 0.000001830 -0.000000542 8 7 0.000000260 0.000001524 0.000000037 9 7 -0.000000145 -0.000000699 0.000000008 10 7 -0.000000622 -0.000003596 0.000000684 11 6 0.000000408 0.000002445 -0.000000299 12 6 0.000000399 0.000002035 0.000000329 13 6 0.000000117 0.000000960 0.000000107 14 6 0.000000145 0.000000833 -0.000000206 15 6 0.000000172 0.000000830 0.000000203 16 6 0.000000193 0.000001029 -0.000000111 17 6 0.000000283 0.000001226 0.000000189 18 6 0.000000263 0.000001268 0.000000800 19 6 0.000000289 0.000001097 0.000001090 20 6 0.000000258 0.000001125 0.000000791 21 6 0.000000036 0.000000240 0.000000059 22 6 -0.000000004 -0.000000242 -0.000000353 23 6 -0.000000226 -0.000000782 -0.000000958 24 6 -0.000000204 -0.000001038 -0.000000366 25 6 -0.000000288 -0.000001582 -0.000000225 26 6 -0.000000363 -0.000002009 -0.000000579 27 6 -0.000000423 -0.000002419 -0.000000338 28 6 -0.000000483 -0.000002601 0.000000316 29 6 -0.000000446 -0.000002307 0.000000656 30 6 -0.000000334 -0.000001735 0.000000404 31 6 -0.000000466 -0.000003339 0.000000118 32 1 0.000000463 0.000002774 -0.000000671 33 1 0.000000387 0.000001860 0.000000839 34 1 0.000000139 0.000000989 -0.000000604 35 1 0.000000248 0.000001087 0.000001048 36 1 0.000000029 0.000000056 0.000000454 37 1 -0.000000276 -0.000001033 -0.000001370 38 1 -0.000000358 -0.000001913 -0.000001061 39 1 -0.000000496 -0.000002845 -0.000000704 40 1 -0.000000385 -0.000002382 0.000001036 41 1 -0.000000241 -0.000001419 0.000000679 42 1 0.000000183 0.000000829 0.000000483 43 1 0.000000123 0.000000768 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000046 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 161 DE= -1.14D-11 DEPred=-6.27D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00136 0.00176 0.00185 0.00687 Eigenvalues --- 0.00767 0.01081 0.01464 0.01572 0.01645 Eigenvalues --- 0.01770 0.01829 0.01917 0.02001 0.02028 Eigenvalues --- 0.02035 0.02083 0.02122 0.02141 0.02162 Eigenvalues --- 0.02167 0.02192 0.02205 0.02221 0.02270 Eigenvalues --- 0.02467 0.02535 0.02554 0.02665 0.02975 Eigenvalues --- 0.03326 0.03856 0.04257 0.05017 0.05194 Eigenvalues --- 0.05608 0.05651 0.05945 0.06661 0.07092 Eigenvalues --- 0.07326 0.08078 0.08980 0.10426 0.11391 Eigenvalues --- 0.11666 0.13356 0.13459 0.14303 0.14945 Eigenvalues --- 0.15465 0.15521 0.15930 0.15983 0.16133 Eigenvalues --- 0.16162 0.17265 0.17929 0.18708 0.20602 Eigenvalues --- 0.20861 0.21837 0.22462 0.22734 0.22885 Eigenvalues --- 0.23431 0.23982 0.24019 0.24475 0.24638 Eigenvalues --- 0.25123 0.25725 0.26535 0.27902 0.28242 Eigenvalues --- 0.29350 0.29724 0.30545 0.31325 0.31819 Eigenvalues --- 0.32418 0.32764 0.34134 0.34551 0.34829 Eigenvalues --- 0.34973 0.35105 0.35287 0.35333 0.35421 Eigenvalues --- 0.35524 0.35636 0.35771 0.35924 0.36180 Eigenvalues --- 0.36246 0.37327 0.37459 0.39441 0.41811 Eigenvalues --- 0.42630 0.43448 0.43991 0.45817 0.46533 Eigenvalues --- 0.46757 0.47617 0.48318 0.49710 0.49930 Eigenvalues --- 0.50890 0.51733 0.52147 0.52931 0.54107 Eigenvalues --- 0.55178 0.56237 0.58181 0.59467 0.62652 Eigenvalues --- 0.65937 0.98438 1.31708 Eigenvalue 1 is 8.59D-07 Eigenvector: D87 D88 D85 D86 D75 1 0.49297 0.48144 0.47821 0.46668 0.07499 D92 D79 D77 D90 D20 1 0.07133 0.07061 0.06359 0.05985 -0.05795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.59635264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19717 0.80283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 -0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 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1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27350 0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.86381 D37 2.91985 -0.00000 -0.00000 0.00000 -0.00000 2.91985 D38 1.61574 0.00000 -0.00000 0.00000 -0.00000 1.61574 D39 -0.03982 -0.00000 -0.00000 0.00000 0.00000 -0.03982 D40 -2.56006 -0.00000 -0.00000 0.00000 0.00000 -2.56006 D41 2.45084 -0.00000 0.00000 -0.00000 0.00000 2.45084 D42 -0.06940 -0.00000 0.00000 -0.00000 0.00000 -0.06940 D43 0.07407 0.00000 0.00000 -0.00000 -0.00000 0.07407 D44 2.66964 0.00000 -0.00000 -0.00000 -0.00000 2.66964 D45 -2.39757 0.00000 0.00000 -0.00000 0.00000 -2.39757 D46 0.19800 0.00000 0.00000 -0.00000 0.00000 0.19800 D47 -2.86957 -0.00000 -0.00000 0.00000 -0.00000 -2.86957 D48 0.28713 -0.00000 -0.00000 0.00000 -0.00000 0.28713 D49 -0.28055 0.00000 -0.00000 0.00000 -0.00000 -0.28055 D50 2.87615 0.00000 -0.00000 0.00000 -0.00000 2.87615 D51 2.30013 -0.00000 -0.00000 0.00000 -0.00000 2.30012 D52 -0.82636 -0.00000 -0.00000 0.00000 -0.00000 -0.82636 D53 0.06117 0.00000 0.00000 -0.00000 0.00000 0.06117 D54 3.06602 0.00000 0.00000 -0.00000 0.00000 3.06602 D55 -2.48519 -0.00000 0.00000 -0.00000 0.00000 -2.48518 D56 0.51966 0.00000 0.00000 -0.00000 0.00000 0.51966 D57 1.22831 -0.00000 0.00000 -0.00000 0.00000 1.22831 D58 -2.05003 0.00000 0.00000 -0.00000 0.00000 -2.05003 D59 -0.20680 0.00000 -0.00000 0.00000 0.00000 -0.20680 D60 -2.55868 0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 0.00000 -0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 -0.00000 0.00000 2.91626 D67 -2.83403 0.00000 0.00000 0.00000 0.00000 -2.83403 D68 0.50738 0.00000 0.00000 -0.00000 0.00000 0.50738 D69 0.50585 0.00000 0.00000 -0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 -0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 -0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 0.00000 -0.00000 2.65667 D73 2.74735 0.00000 -0.00000 0.00000 -0.00000 2.74735 D74 -0.25196 -0.00000 -0.00000 0.00000 0.00000 -0.25196 D75 -0.11177 0.00000 -0.00000 0.00000 -0.00000 -0.11177 D76 3.01656 -0.00000 -0.00000 0.00000 -0.00000 3.01656 D77 1.20787 0.00000 -0.00000 0.00000 -0.00000 1.20786 D78 -1.94699 0.00000 -0.00000 -0.00000 -0.00000 -1.94699 D79 -2.72919 0.00000 -0.00000 0.00000 -0.00000 -2.72919 D80 0.39914 0.00000 -0.00000 0.00000 -0.00000 0.39914 D81 0.00798 -0.00000 0.00000 0.00000 0.00000 0.00798 D82 -3.13932 -0.00000 0.00000 0.00000 0.00000 -3.13932 D83 -3.13312 0.00000 0.00000 -0.00000 0.00000 -3.13312 D84 0.00277 0.00000 0.00000 0.00000 0.00000 0.00278 D85 -3.06504 0.00000 0.00003 0.00000 0.00003 -3.06502 D86 0.07789 0.00000 0.00002 0.00000 0.00003 0.07791 D87 0.08249 0.00000 0.00003 0.00000 0.00003 0.08252 D88 -3.05776 0.00000 0.00003 0.00000 0.00003 -3.05774 D89 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D90 0.01117 0.00000 0.00000 -0.00000 0.00000 0.01117 D91 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D92 -3.13176 0.00000 0.00000 -0.00000 0.00000 -3.13175 D93 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D100 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.049857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649446 5.299932 7.298013 2 9 0 -1.111997 7.918939 3.843939 3 9 0 3.887980 9.620494 3.884583 4 8 0 3.115877 5.624280 4.903881 5 1 0 3.257176 5.387584 3.965596 6 7 0 5.254046 7.458878 0.949401 7 7 0 4.347833 6.054556 2.457122 8 7 0 4.950354 7.089385 3.081310 9 7 0 2.054751 7.542582 8.479396 10 7 0 -0.391123 9.414567 15.446001 11 6 0 4.553210 6.322051 1.180069 12 6 0 5.482175 7.915853 2.169050 13 6 0 4.939619 7.173888 4.533767 14 6 0 3.540237 6.926830 5.063323 15 6 0 2.419410 8.004958 4.927828 16 6 0 1.063703 7.508190 4.596311 17 6 0 0.116902 8.358423 4.155754 18 6 0 0.344814 9.789807 4.256590 19 6 0 1.632281 10.179286 4.202694 20 6 0 2.658032 9.343995 4.365631 21 6 0 3.076240 7.577526 6.296752 22 6 0 2.297414 6.917379 7.365228 23 6 0 1.011351 5.521737 8.873295 24 6 0 1.324790 6.764742 9.351573 25 6 0 0.953793 7.318428 10.667674 26 6 0 0.291621 6.537832 11.624868 27 6 0 -0.057469 7.072050 12.854790 28 6 0 0.257855 8.405341 13.143952 29 6 0 0.922178 9.194911 12.199227 30 6 0 1.265608 8.649949 10.971043 31 6 0 -0.101667 8.964316 14.419091 32 1 0 4.184415 5.675253 0.397247 33 1 0 6.010485 8.819348 2.436980 34 1 0 0.834954 6.457396 4.724323 35 1 0 -0.487090 10.425571 4.554552 36 1 0 3.703382 8.371778 6.689397 37 1 0 0.448487 4.732474 9.349642 38 1 0 0.048361 5.501999 11.415227 39 1 0 -0.569448 6.464482 13.592312 40 1 0 1.164021 10.226334 12.429932 41 1 0 1.779555 9.252050 10.231438 42 1 0 5.326223 8.148748 4.819774 43 1 0 5.585216 6.391877 4.942424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139591 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826215 4.925836 4.195812 0.000000 5 H 3.701011 5.050964 4.280421 0.977941 0.000000 6 N 7.613085 7.008317 3.892815 4.855453 4.168355 7 N 5.593298 5.933712 3.868466 2.772991 1.977341 8 N 5.646125 6.166187 2.860140 2.972138 2.558308 9 N 2.566987 5.626491 5.365701 4.194065 5.144340 10 N 9.353280 11.720256 12.329619 11.738894 12.701432 11 C 6.848782 6.460714 4.317019 4.052108 3.211245 12 C 6.916583 6.803556 2.896604 4.281351 3.817112 13 C 4.688071 6.136206 2.741034 2.421633 2.518792 14 C 3.348989 4.910648 2.960774 1.379180 1.911650 15 C 3.678014 3.695004 2.419714 2.480578 2.911767 16 C 3.538176 2.338472 3.597906 2.802701 3.115461 17 C 4.645089 1.341852 3.985898 4.126631 4.327051 18 C 5.577750 2.406809 3.566662 5.044739 5.286407 19 C 5.778356 3.573365 2.345554 4.841570 5.065266 20 C 5.096132 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002667 4.685256 2.898313 3.849534 23 C 1.714024 5.962349 7.068384 4.493974 5.398818 24 C 2.543262 6.132220 6.679314 4.928551 5.885527 25 C 3.989095 7.154821 7.740755 6.384831 7.345175 26 C 4.700826 8.026236 9.074614 7.347290 8.293494 27 C 6.077148 9.111788 10.125499 8.682345 9.635458 28 C 6.764251 9.412934 10.019497 9.154309 10.116571 29 C 6.302514 8.693492 8.838009 8.413311 9.366997 30 C 4.986090 7.548708 7.618182 7.027704 7.980329 31 C 8.197797 10.674616 11.283781 10.585257 11.547745 32 H 7.361216 6.705654 5.273928 4.631859 3.698059 33 H 7.418530 7.315738 2.691174 4.967174 4.657723 34 H 2.937176 2.588784 4.475636 2.434940 2.754510 35 H 6.193831 2.679306 4.498694 6.012969 6.304579 36 H 3.745038 5.611557 3.075768 3.328960 4.064924 37 H 2.444073 6.549918 8.098748 5.260711 6.107852 38 H 4.422189 8.031963 9.402940 7.198767 8.112126 39 H 6.774797 9.871200 11.138630 9.475041 10.415202 40 H 7.130335 9.177342 8.989438 9.034938 9.971950 41 H 4.923530 7.137115 6.698043 6.582503 7.508544 42 H 5.270304 6.515807 2.260345 3.356432 3.554518 43 H 4.715022 6.956382 3.797842 2.586180 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142413 0.000000 10 N 15.679415 14.228786 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411908 12 C 1.322275 2.198668 1.340933 7.190760 14.595177 13 C 3.609399 2.432195 1.454953 4.901671 12.349668 14 C 4.488270 2.864500 2.437875 3.775629 11.377365 15 C 4.915409 3.691514 3.263983 3.600055 10.978071 16 C 5.555300 4.180274 4.192456 4.007706 11.111551 17 C 6.122102 5.108223 5.111473 4.807779 11.350912 18 C 6.361704 5.763189 5.466677 5.079960 11.219863 19 C 5.576891 5.237810 4.670611 5.041911 11.449494 20 C 4.686531 4.161520 3.462295 4.531236 11.492473 21 C 5.775039 4.321938 3.753619 2.410103 9.955204 22 C 7.085036 5.388710 5.041789 1.300436 8.874856 23 C 9.194622 7.251434 7.177769 2.308172 7.766693 24 C 9.301471 7.561522 7.250263 1.377887 6.863526 25 C 10.628111 8.973854 8.577756 2.459862 5.388413 26 C 11.808454 10.036632 9.746815 3.743281 4.831439 27 C 13.042243 11.338142 10.981780 4.881285 3.509001 28 C 13.212297 11.681714 11.180700 5.072600 2.595985 29 C 12.179387 10.793774 10.188025 4.224932 3.509210 30 C 10.851709 9.419290 8.846502 2.838540 4.832665 31 C 14.573351 13.090205 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167344 33 H 2.153130 3.226282 2.128805 7.334081 14.511013 34 H 5.897574 4.200334 4.476095 4.094644 11.189393 35 H 7.399934 6.847004 6.547242 5.493358 10.938693 36 H 6.015438 4.867956 4.027129 2.570923 9.722679 37 H 10.054388 8.028676 8.069314 3.351734 7.732563 38 H 11.851668 9.951805 9.798138 4.099840 5.634579 39 H 13.955110 12.179498 11.888646 5.847276 3.488691 40 H 12.497588 11.269310 10.562837 4.858257 3.489141 41 H 10.071929 8.789768 8.115135 2.463263 5.650657 42 H 3.932037 3.305300 2.070214 4.945987 12.132891 43 H 4.146371 2.796717 2.086459 5.128204 12.457063 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629360 4.123024 2.682800 1.561080 0.000000 16 C 5.025365 5.057735 3.890809 2.586368 1.481426 17 C 5.716847 5.738381 4.980424 3.819996 2.454095 18 C 6.261063 5.853375 5.294534 4.365568 2.817836 19 C 5.704941 4.907191 4.481129 3.867745 2.423448 20 C 4.782431 3.852316 3.153296 2.666037 1.471743 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881265 2.616002 2.671821 23 C 8.507115 8.406365 6.082138 4.783873 4.869879 24 C 8.797280 8.378397 6.037023 4.829447 4.722906 25 C 10.196236 9.648305 7.316592 6.184804 5.963656 26 C 11.282798 10.874433 8.502480 7.332032 7.178460 27 C 12.574576 12.065848 9.706733 8.583212 8.357150 28 C 12.881175 12.164769 9.877787 8.846275 8.505135 29 C 11.952387 11.092070 8.887274 7.932184 7.518705 30 C 10.587285 9.787411 7.557488 6.560810 6.186090 31 C 14.280097 13.503410 11.240099 10.244277 9.867131 32 H 1.080355 3.137476 4.463971 4.873774 5.391561 33 H 3.152772 1.080371 2.872422 4.072030 4.445602 34 H 5.138627 5.500289 4.171085 2.766559 2.224155 35 H 7.323294 6.900828 6.326377 5.359049 3.800848 36 H 5.939384 4.879089 2.758616 2.181424 2.210490 37 H 9.279948 9.329138 7.023064 5.722468 5.843469 38 H 11.212699 10.992944 8.606632 7.387153 7.346633 39 H 13.428540 13.008441 10.625927 9.478762 9.294064 40 H 12.381012 11.369718 9.269412 8.414277 7.924145 41 H 9.909861 8.972008 6.838729 5.934312 5.485702 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650385 22 C 3.088366 4.139078 4.661236 4.591739 3.875061 23 C 4.716072 5.576919 6.322552 6.625167 6.135166 24 C 4.820103 5.567346 6.005849 6.185840 5.769723 25 C 6.075323 6.647337 6.897867 7.102171 6.835431 26 C 7.137109 7.689782 8.054173 8.375335 8.134555 27 C 8.345640 8.795361 9.026465 9.347135 9.197907 28 C 8.632291 8.989426 8.994972 9.218570 9.148817 29 C 7.789056 8.126846 7.985783 8.088126 8.025001 30 C 6.479320 6.917563 6.872482 6.948659 6.786163 31 C 9.998270 10.283529 10.205744 10.433480 10.432266 32 H 5.543522 6.153897 6.823974 6.425040 5.615833 33 H 5.554502 6.156375 6.029311 4.912825 3.903061 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382846 3.706783 2.727243 37 H 5.538704 6.343022 7.178199 7.586844 7.140630 38 H 7.180066 7.801526 8.349807 8.741079 8.442046 39 H 9.202421 9.649182 9.952355 10.335004 10.190185 40 H 8.292406 8.546788 8.225885 8.240688 8.248852 41 H 5.942066 6.362148 6.168183 6.101411 5.931937 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864181 6.283160 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101139 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267558 2.792429 29 C 6.488076 5.517786 4.956004 3.765229 2.422362 30 C 5.126156 4.131382 3.775037 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296892 7.325054 9.051812 9.462790 10.891218 33 H 5.004973 6.456935 8.791572 8.601670 9.775849 34 H 2.958139 3.053646 4.256823 4.663244 6.006574 35 H 4.883026 5.287795 6.704063 6.300475 7.007193 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298782 4.843968 2.718300 2.735409 2.162882 39 H 8.231349 6.870268 5.065256 4.654263 3.406316 40 H 6.949005 6.155079 5.899679 4.635166 3.406709 41 H 4.468465 3.732831 4.043504 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201946 7.348844 43 H 3.087868 4.117740 6.093368 6.142545 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914586 13.233858 13.614321 12.740365 11.365448 33 H 11.060199 12.182112 12.161554 11.015143 9.765898 34 H 6.922370 8.202360 8.661275 7.960891 6.634324 35 H 8.106188 8.962400 8.855172 7.870299 6.884485 36 H 6.273942 7.337939 7.316697 6.226625 4.934836 37 H 2.908707 4.244487 5.284230 5.315812 4.317782 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616935 9.731643 9.749160 8.657158 7.387685 43 H 8.526343 9.742077 9.984983 9.069846 7.752557 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451781 4.168978 0.000000 34 H 10.057358 5.527588 6.131629 0.000000 35 H 9.979627 7.853131 7.020153 4.186052 0.000000 36 H 8.635836 6.862492 4.858610 3.969163 5.131831 37 H 6.626498 9.746351 9.768483 4.951595 7.501969 38 H 4.586213 11.769998 11.276553 6.804389 8.461509 39 H 2.674239 14.047485 13.163675 8.978509 9.868035 40 H 2.674212 13.214410 11.194950 8.584265 8.049067 41 H 4.599807 10.737232 8.879278 6.247454 6.224297 42 H 11.057759 5.194290 2.568195 4.800133 6.248910 43 H 11.347480 4.809826 3.514358 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627841 2.240293 0.000000 39 H 8.339370 4.694283 2.459220 0.000000 40 H 6.545340 6.338981 4.959200 4.302043 0.000000 41 H 4.125778 4.793316 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852181 10.702949 8.919350 43 H 3.242410 6.968729 8.564218 10.616296 9.503305 41 42 43 41 H 0.000000 42 H 6.563706 0.000000 43 H 7.115990 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426162899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000022 0.000015 -0.000010 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2761 1321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000156 -0.000001017 2 9 0.000000237 0.000001398 -0.000000093 3 9 0.000000292 0.000001286 0.000000997 4 8 0.000000119 0.000000898 -0.000000785 5 1 0.000000189 0.000001261 -0.000000872 6 7 0.000000430 0.000002473 0.000000173 7 7 0.000000331 0.000001887 -0.000000488 8 7 0.000000308 0.000001560 0.000000008 9 7 -0.000000120 -0.000000700 -0.000000012 10 7 -0.000000596 -0.000003643 0.000000564 11 6 0.000000383 0.000002433 -0.000000391 12 6 0.000000360 0.000001971 0.000000445 13 6 0.000000124 0.000000960 -0.000000007 14 6 0.000000202 0.000000676 -0.000000254 15 6 0.000000129 0.000000855 0.000000234 16 6 0.000000128 0.000001026 -0.000000145 17 6 0.000000305 0.000001305 0.000000175 18 6 0.000000219 0.000001144 0.000000801 19 6 0.000000190 0.000001240 0.000001083 20 6 0.000000297 0.000001085 0.000000854 21 6 -0.000000034 0.000000265 0.000000043 22 6 -0.000000005 -0.000000237 -0.000000250 23 6 -0.000000187 -0.000000829 -0.000000977 24 6 -0.000000198 -0.000001024 -0.000000477 25 6 -0.000000297 -0.000001571 -0.000000197 26 6 -0.000000407 -0.000002001 -0.000000578 27 6 -0.000000452 -0.000002493 -0.000000392 28 6 -0.000000450 -0.000002654 0.000000187 29 6 -0.000000387 -0.000002285 0.000000638 30 6 -0.000000279 -0.000001751 0.000000379 31 6 -0.000000572 -0.000003187 0.000000484 32 1 0.000000454 0.000002766 -0.000000686 33 1 0.000000388 0.000001863 0.000000833 34 1 0.000000138 0.000000983 -0.000000592 35 1 0.000000279 0.000001076 0.000001022 36 1 0.000000049 0.000000075 0.000000461 37 1 -0.000000251 -0.000001011 -0.000001384 38 1 -0.000000395 -0.000001897 -0.000001073 39 1 -0.000000542 -0.000002831 -0.000000698 40 1 -0.000000353 -0.000002374 0.000001064 41 1 -0.000000203 -0.000001432 0.000000676 42 1 0.000000175 0.000000837 0.000000500 43 1 0.000000127 0.000000754 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 162 DE= 1.86D-11 DEPred=-2.05D-11 R=-9.10D-01 Trust test=-9.10D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00005 0.00013 0.00185 0.00266 0.00467 Eigenvalues --- 0.00787 0.01061 0.01215 0.01525 0.01572 Eigenvalues --- 0.01756 0.01831 0.01910 0.01977 0.02010 Eigenvalues --- 0.02063 0.02084 0.02116 0.02143 0.02154 Eigenvalues --- 0.02169 0.02200 0.02208 0.02243 0.02272 Eigenvalues --- 0.02401 0.02498 0.02533 0.02612 0.02770 Eigenvalues --- 0.03293 0.03456 0.03951 0.04967 0.05109 Eigenvalues --- 0.05495 0.05689 0.06156 0.06710 0.07121 Eigenvalues --- 0.07159 0.07964 0.08942 0.09572 0.11161 Eigenvalues --- 0.11601 0.12774 0.13400 0.14656 0.14990 Eigenvalues --- 0.15240 0.15584 0.15912 0.15961 0.15986 Eigenvalues --- 0.16192 0.17113 0.17627 0.18537 0.20631 Eigenvalues --- 0.20847 0.21810 0.22354 0.22791 0.22895 Eigenvalues --- 0.23391 0.23779 0.24005 0.24259 0.24592 Eigenvalues --- 0.25125 0.25384 0.26487 0.27077 0.28085 Eigenvalues --- 0.28970 0.29597 0.30111 0.30243 0.31397 Eigenvalues --- 0.32185 0.32764 0.34042 0.34406 0.34755 Eigenvalues --- 0.34874 0.34934 0.35207 0.35224 0.35417 Eigenvalues --- 0.35490 0.35541 0.35686 0.35803 0.35886 Eigenvalues --- 0.36115 0.36242 0.37435 0.39134 0.41748 Eigenvalues --- 0.42541 0.43402 0.45264 0.45670 0.46076 Eigenvalues --- 0.46656 0.47601 0.47920 0.48300 0.49563 Eigenvalues --- 0.50038 0.51153 0.51591 0.52524 0.53317 Eigenvalues --- 0.54276 0.54978 0.56433 0.59320 0.59520 Eigenvalues --- 0.63325 0.67786 1.29534 Eigenvalue 1 is 5.25D-05 Eigenvector: D24 D23 D25 D6 D7 1 0.26392 0.25592 0.25577 -0.22274 -0.20091 D73 D55 D31 D37 D5 1 0.19320 -0.18843 0.17959 0.17809 -0.17194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.04608160D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33101 0.15534 0.51365 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 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0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 -0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 0.00000 -0.00000 0.00000 3.14169 A77 3.14164 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-0.00000 3.06602 D55 -2.48518 -0.00000 0.00000 -0.00000 0.00000 -2.48518 D56 0.51966 -0.00000 0.00000 -0.00000 -0.00000 0.51966 D57 1.22831 0.00000 0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 -0.00000 0.00000 -0.00000 -0.00000 -2.05003 D59 -0.20680 -0.00000 -0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 -0.00000 -0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21011 -0.00000 -0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 -0.00000 0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 0.00000 0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 0.00000 0.00000 -0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 0.00000 0.00000 -0.27011 D72 2.65667 0.00000 -0.00000 0.00000 0.00000 2.65667 D73 2.74735 -0.00000 -0.00000 0.00000 -0.00000 2.74735 D74 -0.25196 0.00000 -0.00000 0.00000 -0.00000 -0.25196 D75 -0.11177 -0.00000 -0.00000 0.00000 -0.00000 -0.11177 D76 3.01656 0.00000 -0.00000 -0.00000 -0.00000 3.01656 D77 1.20786 0.00000 -0.00000 0.00000 -0.00000 1.20786 D78 -1.94699 0.00000 0.00000 -0.00000 0.00000 -1.94699 D79 -2.72919 -0.00000 -0.00000 0.00000 -0.00000 -2.72919 D80 0.39914 0.00000 -0.00000 -0.00000 -0.00000 0.39914 D81 0.00798 -0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13312 0.00000 -0.00000 -0.00000 -0.00000 -3.13312 D84 0.00278 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D85 -3.06502 -0.00000 -0.00000 -0.00000 -0.00000 -3.06502 D86 0.07791 -0.00000 -0.00000 0.00000 -0.00000 0.07791 D87 0.08252 -0.00000 -0.00000 -0.00000 -0.00000 0.08252 D88 -3.05774 -0.00000 -0.00000 0.00000 -0.00000 -3.05774 D89 -3.13571 0.00000 -0.00000 0.00000 0.00000 -3.13571 D90 0.01117 0.00000 -0.00000 0.00000 0.00000 0.01117 D91 0.00455 0.00000 -0.00000 0.00000 -0.00000 0.00455 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 -0.00000 -0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D100 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 -0.00000 0.00000 0.00000 3.13810 D104 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00198 D106 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.989563D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649445 5.299931 7.298013 2 9 0 -1.111997 7.918938 3.843938 3 9 0 3.887980 9.620495 3.884585 4 8 0 3.115877 5.624280 4.903880 5 1 0 3.257179 5.387583 3.965596 6 7 0 5.254042 7.458879 0.949401 7 7 0 4.347836 6.054553 2.457122 8 7 0 4.950354 7.089385 3.081309 9 7 0 2.054753 7.542581 8.479396 10 7 0 -0.391125 9.414569 15.445999 11 6 0 4.553211 6.322050 1.180069 12 6 0 5.482171 7.915854 2.169049 13 6 0 4.939620 7.173888 4.533767 14 6 0 3.540237 6.926830 5.063323 15 6 0 2.419410 8.004958 4.927829 16 6 0 1.063703 7.508190 4.596311 17 6 0 0.116902 8.358423 4.155754 18 6 0 0.344814 9.789807 4.256591 19 6 0 1.632280 10.179287 4.202696 20 6 0 2.658032 9.343996 4.365632 21 6 0 3.076240 7.577525 6.296752 22 6 0 2.297414 6.917378 7.365228 23 6 0 1.011351 5.521737 8.873295 24 6 0 1.324791 6.764742 9.351573 25 6 0 0.953793 7.318428 10.667675 26 6 0 0.291620 6.537832 11.624868 27 6 0 -0.057471 7.072051 12.854789 28 6 0 0.257855 8.405342 13.143952 29 6 0 0.922180 9.194911 12.199227 30 6 0 1.265611 8.649948 10.971043 31 6 0 -0.101668 8.964318 14.419090 32 1 0 4.184417 5.675250 0.397248 33 1 0 6.010479 8.819352 2.436979 34 1 0 0.834954 6.457396 4.724322 35 1 0 -0.487091 10.425570 4.554553 36 1 0 3.703383 8.371777 6.689397 37 1 0 0.448486 4.732474 9.349642 38 1 0 0.048358 5.502000 11.415226 39 1 0 -0.569452 6.464484 13.592311 40 1 0 1.164024 10.226333 12.429933 41 1 0 1.779560 9.252048 10.231439 42 1 0 5.326223 8.148748 4.819774 43 1 0 5.585217 6.391878 4.942423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139590 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826216 4.925835 4.195812 0.000000 5 H 3.701012 5.050966 4.280422 0.977941 0.000000 6 N 7.613084 7.008313 3.892816 4.855451 4.168353 7 N 5.593299 5.933714 3.868470 2.772991 1.977340 8 N 5.646125 6.166187 2.860142 2.972137 2.558307 9 N 2.566987 5.626493 5.365700 4.194065 5.144340 10 N 9.353281 11.720255 12.329616 11.738895 12.701433 11 C 6.848782 6.460714 4.317023 4.052107 3.211243 12 C 6.916582 6.803552 2.896604 4.281350 3.817110 13 C 4.688072 6.136206 2.741034 2.421633 2.518791 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678014 3.695004 2.419714 2.480578 2.911769 16 C 3.538176 2.338472 3.597906 2.802701 3.115462 17 C 4.645089 1.341853 3.985898 4.126631 4.327053 18 C 5.577750 2.406809 3.566662 5.044739 5.286409 19 C 5.778355 3.573365 2.345554 4.841571 5.065267 20 C 5.096132 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002668 4.685255 2.898314 3.849535 23 C 1.714024 5.962349 7.068383 4.493975 5.398820 24 C 2.543262 6.132221 6.679313 4.928552 5.885528 25 C 3.989095 7.154822 7.740753 6.384832 7.345176 26 C 4.700826 8.026235 9.074612 7.347292 8.293495 27 C 6.077148 9.111787 10.125497 8.682346 9.635460 28 C 6.764251 9.412934 10.019494 9.154310 10.116572 29 C 6.302514 8.693493 8.838006 8.413311 9.366998 30 C 4.986090 7.548710 7.618180 7.027704 7.980330 31 C 8.197797 10.674616 11.283778 10.585258 11.547746 32 H 7.361216 6.705656 5.273932 4.631858 3.698058 33 H 7.418530 7.315732 2.691170 4.967172 4.657721 34 H 2.937176 2.588783 4.475636 2.434940 2.754512 35 H 6.193830 2.679306 4.498694 6.012969 6.304580 36 H 3.745038 5.611557 3.075767 3.328960 4.064924 37 H 2.444073 6.549918 8.098747 5.260713 6.107854 38 H 4.422189 8.031962 9.402938 7.198768 8.112128 39 H 6.774797 9.871198 11.138628 9.475042 10.415203 40 H 7.130335 9.177344 8.989435 9.034938 9.971951 41 H 4.923530 7.137118 6.698040 6.582503 7.508545 42 H 5.270305 6.515807 2.260345 3.356432 3.554517 43 H 4.715023 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613641 6.142413 0.000000 10 N 15.679414 14.228787 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411908 12 C 1.322275 2.198668 1.340933 7.190759 14.595176 13 C 3.609399 2.432195 1.454953 4.901671 12.349668 14 C 4.488269 2.864501 2.437874 3.775629 11.377365 15 C 4.915408 3.691517 3.263983 3.600055 10.978070 16 C 5.555297 4.180277 4.192455 4.007707 11.111550 17 C 6.122098 5.108226 5.111473 4.807780 11.350911 18 C 6.361702 5.763193 5.466678 5.079961 11.219861 19 C 5.576890 5.237814 4.670612 5.041911 11.449491 20 C 4.686531 4.161524 3.462297 4.531235 11.492470 21 C 5.775038 4.321939 3.753619 2.410103 9.955204 22 C 7.085035 5.388711 5.041789 1.300436 8.874856 23 C 9.194621 7.251435 7.177769 2.308172 7.766693 24 C 9.301470 7.561523 7.250263 1.377887 6.863526 25 C 10.628110 8.973855 8.577756 2.459862 5.388414 26 C 11.808453 10.036634 9.746815 3.743281 4.831439 27 C 13.042242 11.338144 10.981781 4.881285 3.509001 28 C 13.212295 11.681715 11.180700 5.072600 2.595985 29 C 12.179385 10.793775 10.188025 4.224932 3.509209 30 C 10.851707 9.419291 8.846502 2.838540 4.832665 31 C 14.573350 13.090206 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167344 33 H 2.153131 3.226282 2.128805 7.334079 14.511010 34 H 5.897570 4.200335 4.476094 4.094645 11.189393 35 H 7.399931 6.847008 6.547243 5.493359 10.938690 36 H 6.015438 4.867956 4.027129 2.570922 9.722679 37 H 10.054387 8.028677 8.069315 3.351734 7.732563 38 H 11.851668 9.951807 9.798139 4.099840 5.634579 39 H 13.955109 12.179499 11.888646 5.847276 3.488691 40 H 12.497587 11.269311 10.562836 4.858257 3.489141 41 H 10.071928 8.789768 8.115135 2.463263 5.650657 42 H 3.932037 3.305301 2.070214 4.945987 12.132891 43 H 4.146372 2.796716 2.086459 5.128203 12.457063 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629361 4.123022 2.682800 1.561080 0.000000 16 C 5.025365 5.057732 3.890809 2.586368 1.481426 17 C 5.716848 5.738378 4.980424 3.819996 2.454095 18 C 6.261064 5.853373 5.294535 4.365568 2.817836 19 C 5.704944 4.907189 4.481130 3.867746 2.423448 20 C 4.782434 3.852315 3.153297 2.666037 1.471743 21 C 5.471572 4.789666 2.596771 1.469709 1.577363 22 C 6.610539 6.175752 3.881265 2.616002 2.671821 23 C 8.507115 8.406364 6.082138 4.783873 4.869879 24 C 8.797281 8.378396 6.037023 4.829448 4.722906 25 C 10.196236 9.648304 7.316593 6.184804 5.963655 26 C 11.282798 10.874432 8.502481 7.332033 7.178459 27 C 12.574576 12.065847 9.706734 8.583212 8.357149 28 C 12.881175 12.164767 9.877787 8.846276 8.505134 29 C 11.952387 11.092068 8.887273 7.932184 7.518704 30 C 10.587285 9.787409 7.557488 6.560810 6.186090 31 C 14.280097 13.503409 11.240100 10.244277 9.867130 32 H 1.080356 3.137476 4.463971 4.873774 5.391563 33 H 3.152772 1.080372 2.872422 4.072028 4.445598 34 H 5.138626 5.500286 4.171085 2.766559 2.224155 35 H 7.323296 6.900826 6.326378 5.359049 3.800848 36 H 5.939384 4.879088 2.758616 2.181423 2.210490 37 H 9.279948 9.329138 7.023065 5.722469 5.843468 38 H 11.212699 10.992944 8.606633 7.387154 7.346633 39 H 13.428540 13.008441 10.625928 9.478763 9.294063 40 H 12.381012 11.369716 9.269411 8.414277 7.924145 41 H 9.909860 8.972006 6.838728 5.934312 5.485702 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064128 3.638579 2.650385 22 C 3.088366 4.139079 4.661237 4.591739 3.875061 23 C 4.716072 5.576919 6.322551 6.625166 6.135165 24 C 4.820104 5.567347 6.005849 6.185839 5.769722 25 C 6.075323 6.647337 6.897867 7.102169 6.835429 26 C 7.137109 7.689781 8.054171 8.375333 8.134553 27 C 8.345640 8.795360 9.026463 9.347132 9.197905 28 C 8.632290 8.989425 8.994970 9.218567 9.148815 29 C 7.789056 8.126847 7.985783 8.088124 8.024999 30 C 6.479321 6.917564 6.872483 6.948658 6.786162 31 C 9.998270 10.283528 10.205742 10.433477 10.432263 32 H 5.543524 6.153899 6.823977 6.425044 5.615837 33 H 5.554498 6.156370 6.029306 4.912820 3.903057 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382846 3.706783 2.727242 37 H 5.538704 6.343022 7.178198 7.586843 7.140629 38 H 7.180065 7.801525 8.349805 8.741076 8.442044 39 H 9.202420 9.649181 9.952352 10.335001 10.190183 40 H 8.292407 8.546788 8.225885 8.240686 8.248850 41 H 5.942068 6.362150 6.168184 6.101411 5.931936 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101139 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267558 2.792429 29 C 6.488076 5.517786 4.956004 3.765229 2.422362 30 C 5.126156 4.131382 3.775037 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296893 7.325054 9.051812 9.462790 10.891218 33 H 5.004971 6.456934 8.791570 8.601669 9.775847 34 H 2.958139 3.053647 4.256824 4.663245 6.006575 35 H 4.883026 5.287795 6.704062 6.300475 7.007192 36 H 1.085502 2.132785 4.487669 3.915028 4.949391 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298782 4.843969 2.718300 2.735409 2.162882 39 H 8.231349 6.870269 5.065256 4.654263 3.406316 40 H 6.949005 6.155078 5.899679 4.635166 3.406709 41 H 4.468464 3.732831 4.043504 2.677251 2.147342 42 H 2.751396 4.143584 6.476909 6.201946 7.348845 43 H 3.087868 4.117739 6.093369 6.142545 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914587 13.233858 13.614322 12.740366 11.365448 33 H 11.060198 12.182111 12.161552 11.015140 9.765896 34 H 6.922371 8.202360 8.661276 7.960892 6.634326 35 H 8.106186 8.962398 8.855170 7.870299 6.884486 36 H 6.273942 7.337939 7.316697 6.226625 4.934835 37 H 2.908708 4.244487 5.284230 5.315812 4.317782 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616936 9.731644 9.749160 8.657158 7.387685 43 H 8.526344 9.742078 9.984983 9.069846 7.752557 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057358 5.527588 6.131625 0.000000 35 H 9.979625 7.853134 7.020147 4.186052 0.000000 36 H 8.635836 6.862492 4.858609 3.969164 5.131832 37 H 6.626498 9.746352 9.768482 4.951595 7.501968 38 H 4.586213 11.769998 11.276552 6.804389 8.461506 39 H 2.674239 14.047486 13.163674 8.978509 9.868032 40 H 2.674212 13.214411 11.194947 8.584266 8.049068 41 H 4.599807 10.737232 8.879274 6.247456 6.224299 42 H 11.057759 5.194290 2.568195 4.800133 6.248910 43 H 11.347481 4.809825 3.514360 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627842 2.240293 0.000000 39 H 8.339370 4.694283 2.459220 0.000000 40 H 6.545339 6.338981 4.959200 4.302042 0.000000 41 H 4.125777 4.793316 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852182 10.702950 8.919349 43 H 3.242409 6.968730 8.564220 10.616297 9.503304 41 42 43 41 H 0.000000 42 H 6.563705 0.000000 43 H 7.115988 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425811140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1959 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000000149 -0.000001003 2 9 0.000000290 0.000001425 -0.000000093 3 9 0.000000332 0.000001274 0.000000992 4 8 0.000000101 0.000000841 -0.000000769 5 1 0.000000163 0.000001257 -0.000000873 6 7 0.000000513 0.000002505 0.000000140 7 7 0.000000275 0.000001963 -0.000000429 8 7 0.000000256 0.000001586 -0.000000041 9 7 -0.000000120 -0.000000650 -0.000000092 10 7 -0.000000592 -0.000003664 0.000000576 11 6 0.000000383 0.000002431 -0.000000378 12 6 0.000000375 0.000001905 0.000000481 13 6 0.000000207 0.000000954 -0.000000042 14 6 0.000000133 0.000000713 -0.000000189 15 6 0.000000178 0.000000816 0.000000211 16 6 0.000000110 0.000001040 -0.000000147 17 6 0.000000230 0.000001292 0.000000177 18 6 0.000000255 0.000001133 0.000000847 19 6 0.000000158 0.000001248 0.000001058 20 6 0.000000264 0.000001077 0.000000815 21 6 0.000000022 0.000000256 0.000000100 22 6 -0.000000050 -0.000000200 -0.000000229 23 6 -0.000000219 -0.000000856 -0.000000995 24 6 -0.000000183 -0.000001083 -0.000000490 25 6 -0.000000304 -0.000001603 -0.000000203 26 6 -0.000000421 -0.000002035 -0.000000522 27 6 -0.000000449 -0.000002471 -0.000000391 28 6 -0.000000452 -0.000002673 0.000000200 29 6 -0.000000402 -0.000002290 0.000000637 30 6 -0.000000279 -0.000001652 0.000000402 31 6 -0.000000550 -0.000003179 0.000000426 32 1 0.000000447 0.000002773 -0.000000687 33 1 0.000000389 0.000001842 0.000000815 34 1 0.000000145 0.000000977 -0.000000583 35 1 0.000000283 0.000001072 0.000001009 36 1 0.000000037 0.000000074 0.000000456 37 1 -0.000000252 -0.000001013 -0.000001377 38 1 -0.000000377 -0.000001906 -0.000001075 39 1 -0.000000521 -0.000002834 -0.000000700 40 1 -0.000000363 -0.000002370 0.000001055 41 1 -0.000000217 -0.000001433 0.000000672 42 1 0.000000174 0.000000835 0.000000492 43 1 0.000000111 0.000000773 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000031 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 163 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00023 0.00195 0.00199 0.00471 Eigenvalues --- 0.00743 0.00968 0.01365 0.01475 0.01557 Eigenvalues --- 0.01754 0.01819 0.01902 0.01922 0.01991 Eigenvalues --- 0.02056 0.02077 0.02100 0.02134 0.02153 Eigenvalues --- 0.02157 0.02197 0.02204 0.02231 0.02264 Eigenvalues --- 0.02394 0.02493 0.02532 0.02620 0.02808 Eigenvalues --- 0.03305 0.03594 0.03931 0.05059 0.05119 Eigenvalues --- 0.05507 0.05708 0.05940 0.06572 0.07114 Eigenvalues --- 0.07207 0.08316 0.08948 0.10324 0.11130 Eigenvalues --- 0.11801 0.12687 0.13543 0.14666 0.14838 Eigenvalues --- 0.15296 0.15549 0.15922 0.15981 0.16045 Eigenvalues --- 0.16183 0.17186 0.17688 0.18504 0.20586 Eigenvalues --- 0.20859 0.21818 0.22565 0.22855 0.22964 Eigenvalues --- 0.23382 0.23713 0.23995 0.24139 0.24588 Eigenvalues --- 0.25122 0.25654 0.26411 0.27273 0.28241 Eigenvalues --- 0.29258 0.29776 0.30374 0.30631 0.31396 Eigenvalues --- 0.32367 0.32857 0.34280 0.34578 0.34645 Eigenvalues --- 0.34971 0.35042 0.35213 0.35355 0.35410 Eigenvalues --- 0.35507 0.35572 0.35765 0.35810 0.35898 Eigenvalues --- 0.36193 0.36708 0.37466 0.38612 0.41588 Eigenvalues --- 0.42644 0.43050 0.44091 0.45513 0.45793 Eigenvalues --- 0.46389 0.47032 0.48016 0.48723 0.49725 Eigenvalues --- 0.50329 0.51235 0.51600 0.52807 0.53139 Eigenvalues --- 0.54736 0.55075 0.56341 0.59369 0.59883 Eigenvalues --- 0.63577 0.67239 1.29853 Eigenvalue 1 is 2.30D-05 Eigenvector: D88 D87 D86 D85 D57 1 -0.50251 -0.47209 -0.45934 -0.42892 -0.09486 D53 D55 D90 D73 D25 1 -0.09128 -0.07947 -0.07293 0.07053 0.06351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.07032417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17368 0.82632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60628 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 -0.00000 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1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 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2.11660 A59 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 -0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 0.00000 0.00000 3.14169 A77 3.14164 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0.00001 3.06603 D55 -2.48518 0.00000 -0.00000 0.00002 0.00002 -2.48517 D56 0.51966 -0.00000 0.00000 0.00000 0.00000 0.51966 D57 1.22831 0.00000 0.00000 0.00002 0.00002 1.22834 D58 -2.05003 0.00000 0.00000 0.00001 0.00001 -2.05002 D59 -0.20680 0.00000 0.00000 0.00000 0.00000 -0.20679 D60 -2.55868 0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 0.00000 0.00000 -0.00000 -0.00000 2.32187 D62 -0.03001 0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21011 -0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 0.00001 0.00001 -0.02292 D66 2.91626 -0.00000 0.00000 0.00000 0.00000 2.91627 D67 -2.83403 0.00000 0.00000 -0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 0.00000 0.00001 0.00001 0.50739 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 -0.00000 0.00001 0.00001 -2.43592 D71 -0.27011 -0.00000 -0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 0.00000 -0.00000 -0.00001 -0.00001 2.65666 D73 2.74735 -0.00000 0.00000 -0.00002 -0.00002 2.74733 D74 -0.25196 0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11177 0.00000 0.00000 0.00000 0.00001 -0.11177 D76 3.01656 0.00000 0.00000 0.00001 0.00001 3.01657 D77 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D78 -1.94699 0.00000 -0.00000 0.00000 0.00000 -1.94699 D79 -2.72919 0.00000 0.00000 0.00000 0.00000 -2.72919 D80 0.39914 0.00000 0.00000 0.00000 0.00000 0.39915 D81 0.00798 -0.00000 0.00000 -0.00001 -0.00001 0.00797 D82 -3.13932 0.00000 0.00000 -0.00001 -0.00001 -3.13933 D83 -3.13312 -0.00000 0.00000 0.00000 0.00000 -3.13311 D84 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D85 -3.06502 0.00000 0.00000 0.00000 0.00000 -3.06501 D86 0.07791 0.00000 0.00000 0.00001 0.00001 0.07792 D87 0.08252 0.00000 0.00000 0.00001 0.00001 0.08253 D88 -3.05774 0.00000 0.00000 0.00002 0.00002 -3.05772 D89 -3.13571 -0.00000 -0.00000 0.00001 0.00001 -3.13570 D90 0.01117 0.00000 -0.00000 0.00001 0.00001 0.01118 D91 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D92 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13176 D93 3.13675 0.00000 0.00000 -0.00001 -0.00001 3.13674 D94 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 0.00001 0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13406 -0.00000 -0.00000 0.00001 0.00001 3.13407 D100 -0.00500 -0.00000 -0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 -0.00000 0.00000 -0.00001 -0.00001 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00001 -0.00001 -3.14109 D103 3.13810 -0.00000 -0.00000 0.00000 0.00000 3.13810 D104 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14081 D111 -3.14016 0.00000 -0.00000 0.00001 0.00001 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.143104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649467 5.299923 7.298017 2 9 0 -1.111995 7.918961 3.843982 3 9 0 3.887986 9.620492 3.884576 4 8 0 3.115885 5.624279 4.903871 5 1 0 3.257187 5.387585 3.965587 6 7 0 5.254003 7.458875 0.949383 7 7 0 4.347826 6.054545 2.457116 8 7 0 4.950351 7.089377 3.081296 9 7 0 2.054785 7.542570 8.479404 10 7 0 -0.391203 9.414591 15.445961 11 6 0 4.553178 6.322042 1.180060 12 6 0 5.482149 7.915851 2.169029 13 6 0 4.939628 7.173883 4.533753 14 6 0 3.540249 6.926829 5.063317 15 6 0 2.419425 8.004957 4.927837 16 6 0 1.063713 7.508198 4.596325 17 6 0 0.116910 8.358439 4.155789 18 6 0 0.344828 9.789823 4.256641 19 6 0 1.632295 10.179293 4.202735 20 6 0 2.658048 9.344000 4.365649 21 6 0 3.076262 7.577518 6.296754 22 6 0 2.297440 6.917369 7.365233 23 6 0 1.011377 5.521728 8.873301 24 6 0 1.324817 6.764733 9.351578 25 6 0 0.953808 7.318422 10.667676 26 6 0 0.291633 6.537826 11.624868 27 6 0 -0.057476 7.072051 12.854781 28 6 0 0.257827 8.405348 13.143935 29 6 0 0.922153 9.194917 12.199212 30 6 0 1.265607 8.649948 10.971038 31 6 0 -0.101724 8.964331 14.419061 32 1 0 4.184374 5.675243 0.397244 33 1 0 6.010458 8.819349 2.436952 34 1 0 0.834963 6.457402 4.724322 35 1 0 -0.487068 10.425585 4.554630 36 1 0 3.703411 8.371765 6.689399 37 1 0 0.448508 4.732470 9.349649 38 1 0 0.048384 5.501989 11.415231 39 1 0 -0.569459 6.464482 13.592301 40 1 0 1.163978 10.226346 12.429910 41 1 0 1.779552 9.252051 10.231433 42 1 0 5.326236 8.148742 4.819756 43 1 0 5.585225 6.391872 4.942407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139590 0.000000 3 F 5.943893 5.281729 0.000000 4 O 2.826222 4.925839 4.195809 0.000000 5 H 3.701019 5.050980 4.280417 0.977940 0.000000 6 N 7.613075 7.008302 3.892807 4.855436 4.168333 7 N 5.593293 5.933725 3.868472 2.772980 1.977325 8 N 5.646125 6.166193 2.860144 2.972130 2.558295 9 N 2.566987 5.626482 5.365709 4.194068 5.144344 10 N 9.353278 11.720169 12.329618 11.738901 12.701437 11 C 6.848771 6.460713 4.317020 4.052092 3.211225 12 C 6.916578 6.803544 2.896594 4.281339 3.817094 13 C 4.688075 6.136209 2.741035 2.421631 2.518786 14 C 3.348995 4.910649 2.960772 1.379182 1.911650 15 C 3.678016 3.695005 2.419714 2.480576 2.911770 16 C 3.538181 2.338471 3.597901 2.802703 3.115470 17 C 4.645089 1.341853 3.985894 4.126634 4.327065 18 C 5.577746 2.406811 3.566662 5.044742 5.286420 19 C 5.778349 3.573364 2.345554 4.841568 5.065271 20 C 5.096134 4.063999 1.349306 3.786241 4.021472 21 C 2.868050 4.865611 3.263624 2.399340 3.203573 22 C 1.743708 5.002664 4.685263 2.898316 3.849538 23 C 1.714023 5.962339 7.068389 4.493979 5.398825 24 C 2.543262 6.132203 6.679319 4.928556 5.885532 25 C 3.989095 7.154787 7.740760 6.384837 7.345180 26 C 4.700825 8.026200 9.074619 7.347297 8.293500 27 C 6.077147 9.111738 10.125503 8.682352 9.635465 28 C 6.764250 9.412870 10.019499 9.154316 10.116577 29 C 6.302513 8.693428 8.838012 8.413318 9.367003 30 C 4.986090 7.548659 7.618187 7.027711 7.980335 31 C 8.197794 10.674537 11.283781 10.585264 11.547749 32 H 7.361202 6.705654 5.273929 4.631841 3.698040 33 H 7.418529 7.315721 2.691158 4.967164 4.657707 34 H 2.937189 2.588783 4.475629 2.434940 2.754515 35 H 6.193816 2.679313 4.498694 6.012967 6.304590 36 H 3.745039 5.611556 3.075780 3.328960 4.064923 37 H 2.444074 6.549906 8.098753 5.260720 6.107862 38 H 4.422188 8.031939 9.402945 7.198773 8.112133 39 H 6.774794 9.871148 11.138632 9.475047 10.415207 40 H 7.130334 9.177267 8.989439 9.034944 9.971955 41 H 4.923531 7.137066 6.698047 6.582509 7.508550 42 H 5.270311 6.515807 2.260348 3.356432 3.554512 43 H 4.715023 6.956384 3.797843 2.586179 2.717081 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184899 1.350376 0.000000 9 N 8.181883 6.613638 6.142415 0.000000 10 N 15.679411 14.228788 13.668349 7.617101 0.000000 11 C 1.355270 1.320832 2.088360 7.811023 15.411901 12 C 1.322276 2.198669 1.340932 7.190758 14.595184 13 C 3.609399 2.432194 1.454953 4.901674 12.349688 14 C 4.488260 2.864497 2.437872 3.775631 11.377371 15 C 4.915397 3.691517 3.263983 3.600054 10.978052 16 C 5.555281 4.180278 4.192455 4.007706 11.111513 17 C 6.122089 5.108236 5.111478 4.807770 11.350842 18 C 6.361704 5.763210 5.466689 5.079943 11.219778 19 C 5.576893 5.237828 4.670621 5.041894 11.449430 20 C 4.686529 4.161534 3.462303 4.531231 11.492442 21 C 5.775033 4.321938 3.753620 2.410103 9.955206 22 C 7.085028 5.388707 5.041790 1.300436 8.874857 23 C 9.194612 7.251429 7.177769 2.308172 7.766689 24 C 9.301463 7.561519 7.250264 1.377887 6.863524 25 C 10.628105 8.973853 8.577761 2.459863 5.388412 26 C 11.808447 10.036630 9.746819 3.743282 4.831438 27 C 13.042237 11.338141 10.981787 4.881287 3.509000 28 C 13.212293 11.681715 11.180710 5.072602 2.595984 29 C 12.179385 10.793777 10.188036 4.224936 3.509207 30 C 10.851706 9.419292 8.846511 2.838543 4.832663 31 C 14.573347 13.090206 12.553240 6.476995 1.158039 32 H 2.151815 2.100872 3.128999 8.564075 16.167329 33 H 2.153132 3.226282 2.128805 7.334081 14.511026 34 H 5.897543 4.200324 4.476086 4.094654 11.189369 35 H 7.399937 6.847026 6.547253 5.493327 10.938573 36 H 6.015438 4.867957 4.027132 2.570924 9.722691 37 H 10.054379 8.028672 8.069316 3.351733 7.732553 38 H 11.851660 9.951801 9.798141 4.099841 5.634578 39 H 13.955102 12.179494 11.888651 5.847277 3.488692 40 H 12.497587 11.269314 10.562849 4.858259 3.489140 41 H 10.071928 8.789772 8.115146 2.463267 5.650654 42 H 3.932038 3.305301 2.070215 4.945994 12.132918 43 H 4.146377 2.796715 2.086459 5.128203 12.457093 11 12 13 14 15 11 C 0.000000 12 C 2.093149 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058507 3.622988 1.516488 0.000000 15 C 4.629356 4.123013 2.682798 1.561077 0.000000 16 C 5.025356 5.057719 3.890809 2.586368 1.481427 17 C 5.716848 5.738370 4.980426 3.819996 2.454096 18 C 6.261076 5.853372 5.294537 4.365567 2.817837 19 C 5.704954 4.907189 4.481128 3.867740 2.423444 20 C 4.782439 3.852311 3.153296 2.666034 1.471745 21 C 5.471568 4.789663 2.596772 1.469710 1.577363 22 C 6.610532 6.175749 3.881267 2.616005 2.671821 23 C 8.507104 8.406360 6.082142 4.783877 4.869878 24 C 8.797272 8.378395 6.037028 4.829451 4.722903 25 C 10.196229 9.648305 7.316601 6.184809 5.963649 26 C 11.282789 10.874433 8.502490 7.332038 7.178454 27 C 12.574568 12.065850 9.706746 8.583218 8.357141 28 C 12.881169 12.164773 9.877803 8.846282 8.505121 29 C 11.952384 11.092076 8.887292 7.932191 7.518692 30 C 10.587281 9.787415 7.557502 6.560816 6.186080 31 C 14.280090 13.503416 11.240118 10.244283 9.867114 32 H 1.080356 3.137478 4.463972 4.873767 5.391557 33 H 3.152774 1.080372 2.872422 4.072022 4.445589 34 H 5.138603 5.500266 4.171083 2.766559 2.224155 35 H 7.323310 6.900827 6.326375 5.359043 3.800846 36 H 5.939385 4.879090 2.758616 2.181423 2.210491 37 H 9.279938 9.329135 7.023070 5.722475 5.843467 38 H 11.212689 10.992943 8.606639 7.387158 7.346630 39 H 13.428530 13.008442 10.625939 9.478767 9.294053 40 H 12.381009 11.369726 9.269431 8.414284 7.924129 41 H 9.909859 8.972013 6.838744 5.934319 5.485692 42 H 4.145098 2.665502 1.087020 2.177646 2.912370 43 H 3.901954 3.166190 1.093314 2.117245 3.553103 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452920 0.000000 19 C 2.759157 2.369411 1.346167 0.000000 20 C 2.442393 2.733634 2.358310 1.332825 0.000000 21 C 2.635644 3.735150 4.064123 3.638570 2.650383 22 C 3.088368 4.139074 4.661227 4.591727 3.875059 23 C 4.716071 5.576910 6.322537 6.625152 6.135162 24 C 4.820099 5.567331 6.005825 6.185818 5.769715 25 C 6.075310 6.647308 6.897829 7.102139 6.835418 26 C 7.137096 7.689753 8.054134 8.375304 8.134543 27 C 8.345621 8.795321 9.026414 9.347095 9.197890 28 C 8.632263 8.989373 8.994906 9.218520 9.148794 29 C 7.789028 8.126794 7.985716 8.088074 8.024978 30 C 6.479299 6.917521 6.872428 6.948617 6.786145 31 C 9.998236 10.283466 10.205667 10.433421 10.432238 32 H 5.543513 6.153899 6.823989 6.425055 5.615843 33 H 5.554485 6.156359 6.029300 4.912815 3.903049 34 H 1.082996 2.110160 3.400586 3.841909 3.432889 35 H 3.304210 2.190195 1.088596 2.162451 3.331260 36 H 3.477746 4.391168 4.382840 3.706774 2.727241 37 H 5.538703 6.343012 7.178182 7.586828 7.140626 38 H 7.180059 7.801507 8.349779 8.741055 8.442038 39 H 9.202400 9.649142 9.952304 10.334964 10.190168 40 H 8.292372 8.546725 8.225806 8.240627 8.248823 41 H 5.942045 6.362105 6.168126 6.101366 5.931917 42 H 4.316169 5.255654 5.274909 4.260170 2.958730 43 H 4.670121 5.864182 6.283161 5.524249 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216949 1.368230 0.000000 25 C 4.865891 3.587801 2.539922 1.475239 0.000000 26 C 6.101140 4.723537 3.020199 2.507349 1.401436 27 C 7.285844 5.975340 4.404331 3.778572 2.422153 28 C 7.450689 6.306148 5.207822 4.267558 2.792429 29 C 6.488080 5.517789 4.956002 3.765229 2.422362 30 C 5.126159 4.131385 3.775035 2.485999 1.400789 31 C 8.831462 7.726742 6.621628 5.705492 4.230373 32 H 6.296887 7.325044 9.051797 9.462778 10.891206 33 H 5.004970 6.456933 8.791570 8.601671 9.775853 34 H 2.958145 3.053657 4.256834 4.663251 6.006574 35 H 4.883012 5.287774 6.704034 6.300434 7.007133 36 H 1.085502 2.132785 4.487670 3.915030 4.949397 37 H 4.931486 3.482849 1.080119 2.213146 2.946128 38 H 6.298784 4.843969 2.718300 2.735410 2.162883 39 H 8.231350 6.870268 5.065253 4.654262 3.406316 40 H 6.949008 6.155080 5.899676 4.635165 3.406708 41 H 4.468469 3.732834 4.043503 2.677251 2.147342 42 H 2.751400 4.143589 6.476915 6.201955 7.348858 43 H 3.087864 4.117737 6.093370 6.142548 7.422077 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400252 0.000000 29 C 2.790620 2.428169 1.399017 0.000000 30 C 2.416025 2.790842 2.407682 1.386854 0.000000 31 C 3.721582 2.455536 1.437945 2.455448 3.722539 32 H 11.914572 13.233843 13.614308 12.740356 11.365439 33 H 11.060204 12.182120 12.161565 11.015155 9.765907 34 H 6.922370 8.202354 8.661262 7.960878 6.634318 35 H 8.106128 8.962324 8.855077 7.870202 6.884406 36 H 6.273947 7.337946 7.316707 6.226638 4.934846 37 H 2.908701 4.244480 5.284221 5.315805 4.317776 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150271 41 H 3.394492 3.874148 3.393408 2.147220 1.083366 42 H 8.616949 9.731662 9.749183 8.657182 7.387705 43 H 8.526353 9.742093 9.985005 9.069870 7.752574 31 32 33 34 35 31 C 0.000000 32 H 15.026647 0.000000 33 H 13.451793 4.168981 0.000000 34 H 10.057338 5.527561 6.131607 0.000000 35 H 9.979517 7.853151 7.020143 4.186053 0.000000 36 H 8.635847 6.862491 4.858612 3.969169 5.131816 37 H 6.626488 9.746337 9.768483 4.951605 7.501937 38 H 4.586212 11.769982 11.276556 6.804395 8.461463 39 H 2.674239 14.047468 13.163682 8.978502 9.867959 40 H 2.674211 13.214401 11.194964 8.584245 8.048955 41 H 4.599806 10.737225 8.879287 6.247446 6.224214 42 H 11.057784 5.194292 2.568196 4.800132 6.248904 43 H 11.347507 4.809828 3.514367 4.755716 7.300271 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627845 2.240288 0.000000 39 H 8.339376 4.694275 2.459218 0.000000 40 H 6.545353 6.338972 4.959200 4.302043 0.000000 41 H 4.125789 4.793311 4.296659 4.958207 2.482233 42 H 2.485732 7.482184 8.852192 10.702966 8.919376 43 H 3.242404 6.968734 8.564225 10.616312 9.503332 41 42 43 41 H 0.000000 42 H 6.563726 0.000000 43 H 7.116008 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278204 0.0637803 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4435177623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000012 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2509. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 0.000000114 -0.000001417 2 9 0.000000710 0.000001730 -0.000000132 3 9 0.000000800 0.000001765 0.000000966 4 8 -0.000000051 0.000001546 0.000000543 5 1 0.000000154 0.000000929 -0.000001820 6 7 0.000000497 0.000002890 0.000000106 7 7 0.000000196 0.000001675 -0.000000017 8 7 -0.000000195 0.000001304 0.000000010 9 7 -0.000000831 -0.000000600 -0.000000571 10 7 -0.000000606 -0.000003778 0.000000335 11 6 0.000001221 0.000003697 0.000000035 12 6 0.000000445 0.000001068 -0.000000926 13 6 0.000000436 0.000000811 0.000000213 14 6 -0.000000397 -0.000000704 0.000000588 15 6 0.000000173 0.000001848 0.000000384 16 6 0.000000325 0.000000770 -0.000000133 17 6 -0.000000137 0.000001407 0.000000273 18 6 0.000000685 0.000000851 0.000001395 19 6 -0.000000248 0.000001522 0.000000955 20 6 -0.000000533 0.000000158 0.000000387 21 6 0.000000009 -0.000000073 0.000000026 22 6 0.000000244 -0.000000269 -0.000000060 23 6 -0.000000714 -0.000000525 -0.000000815 24 6 0.000000334 -0.000001131 -0.000000220 25 6 -0.000000464 -0.000001714 -0.000000258 26 6 -0.000000129 -0.000001956 -0.000000507 27 6 -0.000000843 -0.000003194 -0.000001161 28 6 -0.000000387 -0.000002682 0.000000137 29 6 -0.000000046 -0.000002166 -0.000000226 30 6 -0.000000454 -0.000001498 0.000000350 31 6 -0.000000578 -0.000002698 0.000001647 32 1 0.000000579 0.000002786 -0.000000635 33 1 0.000000278 0.000001840 0.000000707 34 1 0.000000094 0.000001015 -0.000000453 35 1 0.000000233 0.000001091 0.000000715 36 1 -0.000000121 0.000000191 0.000000500 37 1 -0.000000306 -0.000001351 -0.000001534 38 1 -0.000000226 -0.000001777 -0.000001015 39 1 -0.000000570 -0.000002800 -0.000000442 40 1 -0.000000310 -0.000002275 0.000001277 41 1 -0.000000087 -0.000001525 0.000000789 42 1 0.000000211 0.000000917 0.000000378 43 1 0.000000228 0.000000790 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003778 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001533 RMS 0.000000307 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 68 69 77 82 83 84 86 87 88 89 92 93 94 95 102 103 104 109 112 113 118 120 121 122 123 124 127 129 131 132 134 135 136 137 146 147 150 155 156 157 159 164 DE= 5.32D-11 DEPred=-4.14D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00015 0.00037 0.00178 0.00248 0.00624 Eigenvalues --- 0.00947 0.01005 0.01351 0.01537 0.01683 Eigenvalues --- 0.01783 0.01824 0.01919 0.01956 0.01985 Eigenvalues --- 0.02067 0.02090 0.02114 0.02145 0.02149 Eigenvalues --- 0.02174 0.02202 0.02217 0.02249 0.02251 Eigenvalues --- 0.02446 0.02497 0.02524 0.02731 0.02959 Eigenvalues --- 0.03066 0.03352 0.03790 0.05070 0.05112 Eigenvalues --- 0.05419 0.05692 0.05961 0.06377 0.07154 Eigenvalues --- 0.07230 0.08027 0.08989 0.10061 0.11345 Eigenvalues --- 0.11868 0.12747 0.13358 0.14018 0.14671 Eigenvalues --- 0.15271 0.15456 0.15842 0.15983 0.16000 Eigenvalues --- 0.16167 0.16878 0.17627 0.18242 0.20751 Eigenvalues --- 0.20854 0.21777 0.22429 0.22565 0.22872 Eigenvalues --- 0.23016 0.23684 0.23906 0.24356 0.24602 Eigenvalues --- 0.25088 0.25505 0.25930 0.27437 0.28023 Eigenvalues --- 0.28618 0.29508 0.30187 0.31463 0.31679 Eigenvalues --- 0.32384 0.32754 0.33648 0.34198 0.34638 Eigenvalues --- 0.34889 0.34909 0.35158 0.35277 0.35406 Eigenvalues --- 0.35466 0.35553 0.35718 0.35865 0.35916 Eigenvalues --- 0.36132 0.36252 0.37538 0.37874 0.41567 Eigenvalues --- 0.42598 0.43586 0.44524 0.45591 0.46075 Eigenvalues --- 0.46345 0.46706 0.47763 0.48981 0.49690 Eigenvalues --- 0.50129 0.51279 0.51409 0.52624 0.53051 Eigenvalues --- 0.54633 0.54861 0.56456 0.59350 0.59562 Eigenvalues --- 0.63484 0.66983 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.88212023D-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=F Rises=F RFO-DIIS coefs: 2.25374 -1.25374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60628 -0.00000 0.00000 -0.00001 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00001 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00001 0.00002 0.00001 2.95002 R22 2.77735 -0.00000 0.00000 -0.00001 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00001 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00001 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51867 0.00000 -0.00000 0.00001 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00001 0.00000 2.71733 R45 2.62077 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00001 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 -0.00000 0.00001 0.00000 1.92405 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 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0.00000 -0.00000 -0.00000 2.11660 A59 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 0.00000 0.00000 2.07525 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 -0.00000 0.00001 0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10003 A68 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 -0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 -0.00003 -0.00002 3.06601 D55 -2.48517 -0.00000 0.00002 -0.00005 -0.00003 -2.48519 D56 0.51966 0.00000 0.00001 -0.00002 -0.00001 0.51965 D57 1.22834 -0.00000 0.00003 -0.00007 -0.00004 1.22830 D58 -2.05002 0.00000 0.00001 -0.00003 -0.00002 -2.05004 D59 -0.20679 0.00000 0.00000 -0.00001 -0.00001 -0.20680 D60 -2.55868 0.00000 0.00000 -0.00001 -0.00001 -2.55869 D61 2.32187 0.00000 -0.00000 0.00001 0.00001 2.32188 D62 -0.03001 0.00000 -0.00001 0.00001 0.00001 -0.03000 D63 3.13389 -0.00000 0.00000 -0.00001 -0.00000 3.13388 D64 -0.21011 -0.00000 0.00000 -0.00001 -0.00001 -0.21012 D65 -0.02292 -0.00000 0.00001 -0.00001 -0.00001 -0.02292 D66 2.91627 -0.00000 0.00001 -0.00001 -0.00001 2.91626 D67 -2.83403 0.00000 0.00000 -0.00000 -0.00000 -2.83403 D68 0.50739 -0.00000 0.00001 -0.00003 -0.00001 0.50738 D69 0.50585 0.00000 0.00000 -0.00000 -0.00000 0.50585 D70 -2.43592 -0.00000 0.00001 -0.00003 -0.00001 -2.43593 D71 -0.27011 -0.00000 -0.00000 0.00000 0.00000 -0.27011 D72 2.65666 0.00000 -0.00002 0.00003 0.00002 2.65667 D73 2.74733 0.00000 -0.00002 0.00004 0.00002 2.74735 D74 -0.25196 -0.00000 -0.00000 0.00001 0.00000 -0.25195 D75 -0.11177 -0.00000 0.00001 -0.00004 -0.00003 -0.11180 D76 3.01657 -0.00000 0.00001 -0.00003 -0.00003 3.01654 D77 1.20786 -0.00000 0.00000 -0.00003 -0.00003 1.20784 D78 -1.94699 -0.00000 0.00000 -0.00002 -0.00002 -1.94700 D79 -2.72919 -0.00000 0.00000 -0.00003 -0.00003 -2.72922 D80 0.39915 -0.00000 0.00001 -0.00002 -0.00002 0.39913 D81 0.00797 0.00000 -0.00001 0.00002 0.00001 0.00798 D82 -3.13933 0.00000 -0.00002 0.00003 0.00002 -3.13931 D83 -3.13311 0.00000 0.00000 0.00001 0.00001 -3.13311 D84 0.00277 0.00000 -0.00001 0.00002 0.00001 0.00278 D85 -3.06501 0.00000 0.00001 0.00006 0.00006 -3.06495 D86 0.07792 -0.00000 0.00002 0.00003 0.00005 0.07797 D87 0.08253 0.00000 0.00001 0.00004 0.00006 0.08258 D88 -3.05772 -0.00000 0.00002 0.00002 0.00005 -3.05767 D89 -3.13570 -0.00000 0.00001 -0.00001 -0.00000 -3.13571 D90 0.01118 -0.00000 0.00001 -0.00001 0.00000 0.01118 D91 0.00455 0.00000 -0.00000 0.00001 0.00001 0.00456 D92 -3.13176 0.00000 -0.00000 0.00002 0.00001 -3.13174 D93 3.13674 0.00000 -0.00001 0.00002 0.00001 3.13675 D94 -0.00378 0.00000 -0.00000 0.00001 0.00000 -0.00377 D95 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D96 3.13913 -0.00000 0.00001 -0.00002 -0.00001 3.13912 D97 -0.00232 -0.00000 0.00001 -0.00001 -0.00001 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 0.00001 -0.00002 -0.00001 3.13405 D100 -0.00500 -0.00000 0.00000 -0.00001 -0.00001 -0.00500 D101 -0.00098 0.00000 -0.00001 0.00001 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00001 0.00002 0.00001 -3.14108 D103 3.13810 -0.00000 0.00000 -0.00001 -0.00000 3.13809 D104 -0.00201 0.00000 -0.00000 0.00000 0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14074 0.00000 -0.00000 0.00001 0.00000 -3.14074 D107 -3.14109 -0.00000 0.00001 -0.00001 -0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00001 -0.00000 0.00030 D110 3.14081 0.00000 -0.00001 0.00001 0.00001 3.14082 D111 -3.14015 -0.00000 0.00001 -0.00001 -0.00001 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.116862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649396 5.299958 7.297993 2 9 0 -1.111989 7.918957 3.843894 3 9 0 3.887996 9.620497 3.884597 4 8 0 3.115861 5.624285 4.903889 5 1 0 3.257169 5.387580 3.965608 6 7 0 5.254047 7.458867 0.949411 7 7 0 4.347861 6.054528 2.457134 8 7 0 4.950360 7.089371 3.081320 9 7 0 2.054750 7.542588 8.479400 10 7 0 -0.391094 9.414538 15.446027 11 6 0 4.553235 6.322026 1.180081 12 6 0 5.482166 7.915848 2.169058 13 6 0 4.939615 7.173880 4.533778 14 6 0 3.540228 6.926833 5.063327 15 6 0 2.419406 8.004969 4.927826 16 6 0 1.063700 7.508205 4.596298 17 6 0 0.116908 8.358439 4.155721 18 6 0 0.344824 9.789822 4.256548 19 6 0 1.632292 10.179296 4.202666 20 6 0 2.658038 9.344002 4.365624 21 6 0 3.076228 7.577534 6.296750 22 6 0 2.297398 6.917390 7.365225 23 6 0 1.011307 5.521761 8.873279 24 6 0 1.324775 6.764754 9.351569 25 6 0 0.953790 7.318431 10.667678 26 6 0 0.291671 6.537812 11.624890 27 6 0 -0.057411 7.072022 12.854817 28 6 0 0.257872 8.405326 13.143968 29 6 0 0.922146 9.194917 12.199225 30 6 0 1.265567 8.649964 10.971035 31 6 0 -0.101641 8.964293 14.419114 32 1 0 4.184456 5.675218 0.397260 33 1 0 6.010458 8.819354 2.436988 34 1 0 0.834942 6.457414 4.724319 35 1 0 -0.487084 10.425591 4.554490 36 1 0 3.703372 8.371784 6.689397 37 1 0 0.448419 4.732508 9.349616 38 1 0 0.048452 5.501968 11.415258 39 1 0 -0.569351 6.464438 13.592354 40 1 0 1.163960 10.226348 12.429924 41 1 0 1.779478 9.252080 10.231418 42 1 0 5.326224 8.148738 4.819783 43 1 0 5.585204 6.391866 4.942440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139572 0.000000 3 F 5.943876 5.281737 0.000000 4 O 2.826206 4.925832 4.195814 0.000000 5 H 3.701000 5.050963 4.280431 0.977941 0.000000 6 N 7.613074 7.008290 3.892821 4.855453 4.168357 7 N 5.593301 5.933731 3.868496 2.773003 1.977353 8 N 5.646122 6.166183 2.860152 2.972141 2.558311 9 N 2.566987 5.626527 5.365698 4.194058 5.144336 10 N 9.353279 11.720321 12.329627 11.738885 12.701426 11 C 6.848778 6.460716 4.317043 4.052115 3.211252 12 C 6.916572 6.803525 2.896597 4.281350 3.817111 13 C 4.688071 6.136203 2.741035 2.421633 2.518791 14 C 3.348984 4.910646 2.960773 1.379180 1.911651 15 C 3.678001 3.695004 2.419714 2.480580 2.911775 16 C 3.538156 2.338472 3.597908 2.802700 3.115466 17 C 4.645073 1.341852 3.985901 4.126629 4.327053 18 C 5.577740 2.406808 3.566663 5.044740 5.286411 19 C 5.778346 3.573364 2.345554 4.841571 5.065270 20 C 5.096120 4.063996 1.349308 3.786241 4.021473 21 C 2.868046 4.865617 3.263610 2.399337 3.203571 22 C 1.743707 5.002682 4.685250 2.898306 3.849530 23 C 1.714025 5.962352 7.068375 4.493965 5.398809 24 C 2.543262 6.132250 6.679308 4.928541 5.885519 25 C 3.989095 7.154866 7.740753 6.384822 7.345168 26 C 4.700823 8.026314 9.074615 7.347274 8.293480 27 C 6.077145 9.111869 10.125503 8.682330 9.635446 28 C 6.764249 9.412993 10.019500 9.154299 10.116564 29 C 6.302513 8.693522 8.838010 8.413306 9.366995 30 C 4.986091 7.548727 7.618180 7.027701 7.980328 31 C 8.197795 10.674680 11.283787 10.585248 11.547738 32 H 7.361213 6.705667 5.273958 4.631867 3.698067 33 H 7.418516 7.315692 2.691142 4.967168 4.657719 34 H 2.937148 2.588783 4.475641 2.434941 2.754518 35 H 6.193825 2.679303 4.498695 6.012971 6.304583 36 H 3.745039 5.611563 3.075756 3.328957 4.064923 37 H 2.444075 6.549908 8.098738 5.260703 6.107842 38 H 4.422183 8.032061 9.402938 7.198742 8.112104 39 H 6.774794 9.871300 11.138636 9.475024 10.415187 40 H 7.130335 9.177358 8.989441 9.034938 9.971953 41 H 4.923532 7.137104 6.698038 6.582505 7.508549 42 H 5.270307 6.515807 2.260343 3.356432 3.554517 43 H 4.715026 6.956378 3.797842 2.586179 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181885 6.613651 6.142412 0.000000 10 N 15.679418 14.228799 13.668339 7.617102 0.000000 11 C 1.355268 1.320832 2.088358 7.811035 15.411919 12 C 1.322274 2.198669 1.340934 7.190752 14.595175 13 C 3.609400 2.432195 1.454953 4.901666 12.349664 14 C 4.488267 2.864512 2.437877 3.775626 11.377365 15 C 4.915405 3.691542 3.263990 3.600062 10.978085 16 C 5.555288 4.180301 4.192458 4.007723 11.111577 17 C 6.122079 5.108245 5.111471 4.807811 11.350966 18 C 6.361680 5.763213 5.466678 5.079999 11.219931 19 C 5.576872 5.237834 4.670613 5.041939 11.449546 20 C 4.686523 4.161547 3.462302 4.531248 11.492498 21 C 5.775034 4.321950 3.753620 2.410103 9.955208 22 C 7.085030 5.388719 5.041788 1.300437 8.874857 23 C 9.194613 7.251439 7.177766 2.308172 7.766689 24 C 9.301464 7.561529 7.250260 1.377886 6.863525 25 C 10.628107 8.973863 8.577754 2.459862 5.388413 26 C 11.808445 10.036633 9.746804 3.743278 4.831439 27 C 13.042236 11.338145 10.981772 4.881284 3.509002 28 C 13.212296 11.681724 11.180700 5.072601 2.595986 29 C 12.179390 10.793790 10.188033 4.224935 3.509210 30 C 10.851711 9.419307 8.846510 2.838544 4.832665 31 C 14.573352 13.090217 12.553231 6.476995 1.158039 32 H 2.151814 2.100870 3.128996 8.564094 16.167361 33 H 2.153130 3.226282 2.128805 7.334064 14.511002 34 H 5.897569 4.200363 4.476101 4.094651 11.189404 35 H 7.399907 6.847028 6.547243 5.493409 10.938785 36 H 6.015434 4.867966 4.027130 2.570920 9.722682 37 H 10.054379 8.028680 8.069312 3.351734 7.732555 38 H 11.851651 9.951796 9.798116 4.099833 5.634581 39 H 13.955102 12.179497 11.888633 5.847274 3.488691 40 H 12.497598 11.269333 10.562852 4.858263 3.489141 41 H 10.071936 8.789791 8.115152 2.463271 5.650657 42 H 3.932037 3.305302 2.070214 4.945983 12.132890 43 H 4.146377 2.796706 2.086458 5.128191 12.457046 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481699 2.537080 0.000000 14 C 4.058519 3.622991 1.516489 0.000000 15 C 4.629376 4.123013 2.682804 1.561083 0.000000 16 C 5.025377 5.057717 3.890810 2.586368 1.481426 17 C 5.716853 5.738354 4.980423 3.819995 2.454095 18 C 6.261069 5.853347 5.294537 4.365571 2.817837 19 C 5.704950 4.907166 4.481132 3.867747 2.423448 20 C 4.782446 3.852300 3.153299 2.666038 1.471743 21 C 5.471578 4.789659 2.596771 1.469708 1.577362 22 C 6.610543 6.175744 3.881262 2.615999 2.671822 23 C 8.507114 8.406355 6.082136 4.783869 4.869873 24 C 8.797283 8.378388 6.037017 4.829444 4.722908 25 C 10.196241 9.648297 7.316586 6.184801 5.963662 26 C 11.282798 10.874418 8.502461 7.332023 7.178473 27 C 12.574579 12.065836 9.706717 8.583205 8.357165 28 C 12.881183 12.164763 9.877781 8.846274 8.505145 29 C 11.952399 11.092071 8.887279 7.932187 7.518710 30 C 10.587296 9.787411 7.557495 6.560813 6.186092 31 C 14.280107 13.503407 11.240094 10.244276 9.867144 32 H 1.080355 3.137474 4.463970 4.873782 5.391583 33 H 3.152770 1.080371 2.872423 4.072018 4.445576 34 H 5.138643 5.500279 4.171087 2.766559 2.224155 35 H 7.323298 6.900799 6.326382 5.359054 3.800851 36 H 5.939389 4.879082 2.758616 2.181422 2.210488 37 H 9.279946 9.329130 7.023064 5.722465 5.843459 38 H 11.212691 10.992919 8.606599 7.387135 7.346646 39 H 13.428541 13.008426 10.625904 9.478753 9.294082 40 H 12.381030 11.369726 9.269426 8.414286 7.924150 41 H 9.909876 8.972015 6.838749 5.934322 5.485698 42 H 4.145096 2.665501 1.087020 2.177647 2.912376 43 H 3.901947 3.166194 1.093314 2.117246 3.553110 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759161 2.369412 1.346168 0.000000 20 C 2.442392 2.733631 2.358308 1.332826 0.000000 21 C 2.635642 3.735156 4.064137 3.638585 2.650385 22 C 3.088370 4.139091 4.661254 4.591751 3.875064 23 C 4.716065 5.576921 6.322560 6.625170 6.135162 24 C 4.820112 5.567371 6.005880 6.185860 5.769729 25 C 6.075339 6.647374 6.897913 7.102203 6.835444 26 C 7.137142 7.689845 8.054245 8.375385 8.134577 27 C 8.345674 8.795427 9.026542 9.347190 9.197933 28 C 8.632313 8.989474 8.995033 9.218615 9.148838 29 C 7.789065 8.126873 7.985821 8.088155 8.025014 30 C 6.479323 6.917580 6.872509 6.948680 6.786171 31 C 9.998296 10.283582 10.205811 10.433530 10.432290 32 H 5.543544 6.153913 6.823990 6.425058 5.615856 33 H 5.554471 6.156331 6.029263 4.912778 3.903025 34 H 1.082996 2.110159 3.400584 3.841912 3.432889 35 H 3.304212 2.190192 1.088596 2.162452 3.331261 36 H 3.477744 4.391176 4.382858 3.706791 2.727243 37 H 5.538690 6.343013 7.178196 7.586840 7.140621 38 H 7.180107 7.801602 8.349890 8.741134 8.442068 39 H 9.202463 9.649261 9.952446 10.335069 10.190216 40 H 8.292409 8.546803 8.225911 8.240711 8.248863 41 H 5.942054 6.362140 6.168182 6.101412 5.931935 42 H 4.316172 5.255657 5.274916 4.260179 2.958738 43 H 4.670120 5.864179 6.283163 5.524255 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865890 3.587800 2.539921 1.475239 0.000000 26 C 6.101135 4.723533 3.020199 2.507348 1.401436 27 C 7.285841 5.975337 4.404329 3.778571 2.422152 28 C 7.450688 6.306146 5.207820 4.267557 2.792427 29 C 6.488081 5.517789 4.956000 3.765228 2.422361 30 C 5.126161 4.131386 3.775034 2.485999 1.400789 31 C 8.831463 7.726742 6.621628 5.705492 4.230374 32 H 6.296901 7.325061 9.051813 9.462796 10.891227 33 H 5.004956 6.456919 8.791557 8.601653 9.775833 34 H 2.958136 3.053644 4.256809 4.663244 6.006579 35 H 4.883041 5.287820 6.704078 6.300518 7.007255 36 H 1.085502 2.132784 4.487671 3.915027 4.949391 37 H 4.931484 3.482849 1.080120 2.213148 2.946130 38 H 6.298772 4.843960 2.718297 2.735405 2.162881 39 H 8.231347 6.870266 5.065253 4.654262 3.406317 40 H 6.949015 6.155084 5.899675 4.635166 3.406709 41 H 4.468475 3.732837 4.043502 2.677252 2.147343 42 H 2.751397 4.143583 6.476909 6.201943 7.348841 43 H 3.087867 4.117734 6.093366 6.142534 7.422053 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400254 0.000000 29 C 2.790621 2.428172 1.399019 0.000000 30 C 2.416027 2.790844 2.407683 1.386853 0.000000 31 C 3.721584 2.455539 1.437947 2.455450 3.722541 32 H 11.914592 13.233866 13.614334 12.740381 11.365462 33 H 11.060176 12.182092 12.161541 11.015136 9.765891 34 H 6.922391 8.202380 8.661285 7.960888 6.634318 35 H 8.106284 8.962503 8.855255 7.870353 6.884525 36 H 6.273934 7.337934 7.316699 6.226634 4.934845 37 H 2.908705 4.244481 5.284222 5.315804 4.317776 38 H 1.084470 2.132746 3.385525 3.875025 3.404201 39 H 2.148874 1.084067 2.156941 3.408943 3.874889 40 H 3.874825 3.409114 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147219 1.083366 42 H 8.616918 9.731630 9.749158 8.657167 7.387696 43 H 8.526308 9.742044 9.984965 9.069847 7.752562 31 32 33 34 35 31 C 0.000000 32 H 15.026677 0.000000 33 H 13.451769 4.168977 0.000000 34 H 10.057369 5.527613 6.131607 0.000000 35 H 9.979717 7.853145 7.020104 4.186051 0.000000 36 H 8.635839 6.862499 4.858595 3.969160 5.131849 37 H 6.626490 9.746350 9.768470 4.951573 7.501972 38 H 4.586216 11.769997 11.276520 6.804419 8.461619 39 H 2.674240 14.047493 13.163651 8.978538 9.868155 40 H 2.674211 13.214431 11.194951 8.584257 8.049105 41 H 4.599807 10.737249 8.879278 6.247435 6.224302 42 H 11.057757 5.194290 2.568193 4.800135 6.248919 43 H 11.347463 4.809817 3.514375 4.755718 7.300282 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627824 2.240294 0.000000 39 H 8.339362 4.694280 2.459223 0.000000 40 H 6.545355 6.338972 4.959201 4.302044 0.000000 41 H 4.125797 4.793310 4.296658 4.958209 2.482235 42 H 2.485730 7.482178 8.852150 10.702928 8.919370 43 H 3.242410 6.968732 8.564164 10.616253 9.503319 41 42 43 41 H 0.000000 42 H 6.563731 0.000000 43 H 7.116014 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278185 0.0637800 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4419082787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000075 0.000049 -0.000034 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2333 1504. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000483 -0.000000325 -0.000000139 2 9 -0.000000008 0.000001154 -0.000000104 3 9 0.000000054 0.000000972 0.000001021 4 8 0.000000292 0.000000784 -0.000002132 5 1 0.000000131 0.000001219 -0.000000400 6 7 0.000000773 0.000002416 -0.000000074 7 7 0.000000273 0.000002086 -0.000000569 8 7 0.000000343 0.000001971 -0.000000307 9 7 0.000000069 -0.000000984 -0.000000671 10 7 -0.000000395 -0.000003721 0.000000400 11 6 -0.000000283 0.000001608 -0.000000167 12 6 0.000000325 0.000002099 0.000001599 13 6 -0.000000081 0.000001114 -0.000000278 14 6 0.000000514 0.000001148 -0.000000454 15 6 0.000000309 0.000000069 -0.000000136 16 6 -0.000000316 0.000001251 -0.000000324 17 6 0.000000516 0.000001261 0.000000343 18 6 0.000000371 0.000000736 0.000000545 19 6 0.000000383 0.000001621 0.000001093 20 6 0.000000584 0.000001613 0.000000995 21 6 0.000000421 0.000000560 0.000000874 22 6 -0.000000431 0.000000461 -0.000000108 23 6 -0.000000032 -0.000000872 -0.000001487 24 6 -0.000000355 -0.000001197 -0.000000150 25 6 -0.000000046 -0.000001475 -0.000000305 26 6 -0.000000357 -0.000001834 -0.000000848 27 6 -0.000000269 -0.000001556 0.000000006 28 6 -0.000000294 -0.000002821 0.000000073 29 6 -0.000000841 -0.000002484 0.000001516 30 6 -0.000000288 -0.000002278 0.000000282 31 6 -0.000000849 -0.000003317 0.000000259 32 1 0.000000399 0.000002801 -0.000000850 33 1 0.000000391 0.000001987 0.000000821 34 1 0.000000168 0.000000846 -0.000000757 35 1 0.000000338 0.000001183 0.000001185 36 1 0.000000096 0.000000096 0.000000481 37 1 -0.000000193 -0.000001109 -0.000001324 38 1 -0.000000520 -0.000001965 -0.000000947 39 1 -0.000000496 -0.000002832 -0.000000786 40 1 -0.000000392 -0.000002471 0.000000966 41 1 -0.000000162 -0.000001346 0.000000484 42 1 0.000000123 0.000000871 0.000000564 43 1 0.000000217 0.000000660 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001098 RMS 0.000000266 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 83 84 86 87 88 93 94 102 108 111 120 121 122 123 124 131 132 134 135 136 137 138 156 157 164 165 DE= -2.14D-11 DEPred=-7.12D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00016 0.00119 0.00217 0.00255 0.00728 Eigenvalues --- 0.00912 0.01102 0.01295 0.01583 0.01696 Eigenvalues --- 0.01757 0.01831 0.01898 0.01991 0.02007 Eigenvalues --- 0.02069 0.02094 0.02114 0.02133 0.02151 Eigenvalues --- 0.02181 0.02200 0.02213 0.02232 0.02252 Eigenvalues --- 0.02468 0.02503 0.02554 0.02747 0.03122 Eigenvalues --- 0.03181 0.03537 0.03782 0.05051 0.05199 Eigenvalues --- 0.05426 0.05612 0.05772 0.06516 0.07138 Eigenvalues --- 0.07336 0.08203 0.08950 0.09887 0.11306 Eigenvalues --- 0.11928 0.12828 0.13694 0.14304 0.14681 Eigenvalues --- 0.15299 0.15507 0.15849 0.15965 0.15983 Eigenvalues --- 0.16205 0.17093 0.17471 0.18557 0.20770 Eigenvalues --- 0.20907 0.21755 0.22483 0.22679 0.22954 Eigenvalues --- 0.23279 0.23535 0.23864 0.24342 0.24523 Eigenvalues --- 0.25170 0.25339 0.26186 0.27438 0.27790 Eigenvalues --- 0.29088 0.29548 0.30370 0.31353 0.31727 Eigenvalues --- 0.32719 0.33129 0.34339 0.34585 0.34821 Eigenvalues --- 0.34850 0.35109 0.35197 0.35309 0.35410 Eigenvalues --- 0.35457 0.35528 0.35728 0.35892 0.35916 Eigenvalues --- 0.36141 0.36698 0.37475 0.39221 0.41503 Eigenvalues --- 0.42559 0.43206 0.45507 0.45691 0.46224 Eigenvalues --- 0.46449 0.47479 0.48000 0.48898 0.49709 Eigenvalues --- 0.50083 0.51515 0.51982 0.52649 0.53143 Eigenvalues --- 0.54715 0.55184 0.56610 0.59580 0.60131 Eigenvalues --- 0.62939 0.68433 1.29154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.77318381D-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= 1.57510639D-04 Quartic linear search produced a step of -0.42277. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.95002 -0.00000 -0.00001 0.00000 -0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00001 2.98079 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 -0.00000 2.74561 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92405 -0.00000 -0.00000 -0.00000 -0.00001 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 -0.00000 1.97950 A22 2.00568 0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 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0.00001 0.00001 2.08532 A44 2.18385 0.00000 0.00000 -0.00000 0.00000 2.18386 A45 2.03210 -0.00000 -0.00000 0.00000 0.00000 2.03210 A46 2.12829 0.00000 -0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 0.00000 0.00000 0.00000 1.94959 A49 1.99285 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19237 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09989 A54 2.25114 0.00000 -0.00000 0.00000 0.00000 2.25114 A55 1.99648 -0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07836 A57 2.20832 0.00000 0.00000 0.00001 0.00001 2.20833 A58 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A77 3.14163 0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D2 3.13761 -0.00000 -0.00000 -0.00001 -0.00002 3.13760 D3 -0.00895 0.00000 0.00000 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-2.98055 D22 1.22564 -0.00000 0.00001 0.00003 0.00003 1.22567 D23 2.30623 0.00000 0.00001 0.00004 0.00004 2.30628 D24 0.15289 0.00000 0.00001 0.00004 0.00004 0.15293 D25 -1.92407 -0.00000 0.00000 0.00003 0.00004 -1.92403 D26 -0.00562 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D27 -3.13541 0.00000 -0.00000 0.00001 0.00001 -3.13539 D28 -0.00157 0.00000 0.00001 -0.00000 0.00000 -0.00156 D29 -3.13791 0.00000 0.00001 -0.00001 -0.00001 -3.13792 D30 1.20809 -0.00000 -0.00000 0.00001 0.00000 1.20810 D31 -1.29144 0.00000 -0.00000 0.00001 0.00001 -1.29143 D32 -2.59554 0.00000 -0.00000 0.00001 0.00001 -2.59553 D33 -2.96605 -0.00000 -0.00000 0.00001 0.00000 -2.96605 D34 0.81760 0.00000 -0.00000 0.00001 0.00001 0.81762 D35 -0.48650 0.00000 -0.00000 0.00001 0.00001 -0.48649 D36 -0.86381 -0.00000 -0.00000 0.00001 0.00001 -0.86380 D37 2.91985 0.00000 -0.00000 0.00002 0.00002 2.91986 D38 1.61574 0.00000 -0.00000 0.00002 0.00001 1.61576 D39 -0.03983 0.00000 0.00000 0.00001 0.00001 -0.03982 D40 -2.56006 0.00000 -0.00000 0.00000 0.00000 -2.56006 D41 2.45083 -0.00000 0.00000 -0.00000 -0.00000 2.45083 D42 -0.06939 -0.00000 -0.00000 -0.00001 -0.00001 -0.06940 D43 0.07408 -0.00000 -0.00000 0.00000 -0.00000 0.07407 D44 2.66963 0.00000 -0.00000 0.00001 0.00001 2.66964 D45 -2.39756 0.00000 -0.00000 -0.00001 -0.00001 -2.39757 D46 0.19800 0.00000 0.00000 0.00000 0.00000 0.19800 D47 -2.86956 0.00000 -0.00001 0.00001 -0.00000 -2.86956 D48 0.28714 0.00000 -0.00001 0.00001 -0.00000 0.28714 D49 -0.28054 -0.00000 -0.00000 0.00001 0.00000 -0.28054 D50 2.87616 -0.00000 -0.00001 0.00001 0.00000 2.87616 D51 2.30014 -0.00000 -0.00001 0.00001 -0.00000 2.30014 D52 -0.82635 -0.00000 -0.00001 0.00001 -0.00000 -0.82635 D53 0.06116 0.00000 0.00002 -0.00002 -0.00001 0.06115 D54 3.06601 -0.00000 0.00001 -0.00001 0.00000 3.06601 D55 -2.48519 0.00000 0.00001 -0.00002 -0.00001 -2.48521 D56 0.51965 0.00000 0.00000 -0.00001 -0.00000 0.51965 D57 1.22830 0.00000 0.00002 -0.00003 -0.00001 1.22829 D58 -2.05004 -0.00000 0.00001 -0.00001 -0.00000 -2.05004 D59 -0.20680 -0.00000 0.00000 -0.00001 -0.00000 -0.20680 D60 -2.55869 -0.00000 0.00000 -0.00000 0.00000 -2.55869 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00001 2.32188 D62 -0.03000 -0.00000 -0.00000 0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 0.00000 -0.00000 0.00000 3.13388 D64 -0.21012 0.00000 0.00000 -0.00000 0.00000 -0.21012 D65 -0.02292 0.00000 0.00000 -0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00000 -0.00000 0.00000 2.91626 D67 -2.83403 -0.00000 0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 0.00001 -0.00001 -0.00000 0.50737 D69 0.50585 0.00000 0.00000 -0.00000 -0.00000 0.50584 D70 -2.43593 0.00000 0.00001 -0.00001 -0.00000 -2.43594 D71 -0.27011 -0.00000 -0.00000 0.00000 0.00000 -0.27011 D72 2.65667 -0.00000 -0.00001 0.00001 0.00000 2.65668 D73 2.74735 -0.00000 -0.00001 0.00002 0.00001 2.74737 D74 -0.25195 0.00000 -0.00000 0.00001 0.00000 -0.25195 D75 -0.11180 0.00000 0.00001 0.00005 0.00006 -0.11174 D76 3.01654 0.00000 0.00001 0.00003 0.00005 3.01659 D77 1.20784 0.00000 0.00001 0.00005 0.00006 1.20790 D78 -1.94700 -0.00000 0.00001 0.00003 0.00004 -1.94696 D79 -2.72922 0.00000 0.00001 0.00004 0.00005 -2.72916 D80 0.39913 -0.00000 0.00001 0.00003 0.00003 0.39916 D81 0.00798 -0.00000 -0.00000 0.00000 -0.00000 0.00798 D82 -3.13931 -0.00000 -0.00001 0.00001 0.00001 -3.13931 D83 -3.13311 -0.00000 -0.00000 -0.00001 -0.00001 -3.13312 D84 0.00278 -0.00000 -0.00001 0.00000 -0.00000 0.00278 D85 -3.06495 -0.00000 -0.00003 -0.00002 -0.00004 -3.06499 D86 0.07797 -0.00000 -0.00002 -0.00002 -0.00004 0.07793 D87 0.08258 -0.00000 -0.00002 -0.00003 -0.00005 0.08253 D88 -3.05767 0.00000 -0.00002 -0.00003 -0.00005 -3.05773 D89 -3.13571 0.00000 0.00000 -0.00001 -0.00001 -3.13572 D90 0.01118 0.00000 -0.00000 -0.00001 -0.00001 0.01117 D91 0.00456 -0.00000 -0.00000 -0.00000 -0.00001 0.00455 D92 -3.13174 -0.00000 -0.00001 -0.00000 -0.00001 -3.13175 D93 3.13675 -0.00000 -0.00000 0.00001 0.00000 3.13676 D94 -0.00377 -0.00000 -0.00000 0.00001 0.00001 -0.00377 D95 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D96 3.13912 0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00001 0.00000 -3.14138 D99 3.13405 0.00000 0.00001 -0.00000 0.00000 3.13406 D100 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 0.00001 0.00000 -3.14108 D103 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D104 -0.00201 -0.00000 -0.00000 0.00000 0.00000 -0.00201 D105 0.00199 -0.00000 -0.00000 -0.00001 -0.00001 0.00198 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.154905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649481 5.299906 7.298028 2 9 0 -1.111981 7.918955 3.843935 3 9 0 3.888011 9.620495 3.884635 4 8 0 3.115871 5.624276 4.903874 5 1 0 3.257166 5.387585 3.965587 6 7 0 5.254019 7.458896 0.949402 7 7 0 4.347792 6.054577 2.457116 8 7 0 4.950344 7.089385 3.081309 9 7 0 2.054743 7.542573 8.479392 10 7 0 -0.391137 9.414596 15.445981 11 6 0 4.553161 6.322082 1.180064 12 6 0 5.482174 7.915852 2.169053 13 6 0 4.939623 7.173870 4.533768 14 6 0 3.540241 6.926819 5.063327 15 6 0 2.419420 8.004957 4.927840 16 6 0 1.063713 7.508195 4.596318 17 6 0 0.116919 8.358434 4.155755 18 6 0 0.344839 9.789814 4.256590 19 6 0 1.632307 10.179296 4.202705 20 6 0 2.658051 9.343995 4.365653 21 6 0 3.076252 7.577511 6.296760 22 6 0 2.297422 6.917364 7.365233 23 6 0 1.011373 5.521714 8.873305 24 6 0 1.324789 6.764730 9.351572 25 6 0 0.953784 7.318423 10.667669 26 6 0 0.291642 6.537822 11.624880 27 6 0 -0.057449 7.072048 12.854797 28 6 0 0.257843 8.405352 13.143939 29 6 0 0.922133 9.194927 12.199195 30 6 0 1.265566 8.649956 10.971016 31 6 0 -0.101676 8.964334 14.419078 32 1 0 4.184342 5.675302 0.397238 33 1 0 6.010507 8.819333 2.436985 34 1 0 0.834958 6.457403 4.724331 35 1 0 -0.487067 10.425582 4.554540 36 1 0 3.703398 8.371759 6.689406 37 1 0 0.448521 4.732445 9.349655 38 1 0 0.048412 5.501978 11.415257 39 1 0 -0.569402 6.464475 13.592335 40 1 0 1.163951 10.226359 12.429884 41 1 0 1.779491 9.252060 10.231398 42 1 0 5.326241 8.148722 4.819785 43 1 0 5.585213 6.391845 4.942408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139635 0.000000 3 F 5.943883 5.281743 0.000000 4 O 2.826214 4.925825 4.195809 0.000000 5 H 3.701014 5.050948 4.280426 0.977941 0.000000 6 N 7.613079 7.008275 3.892824 4.855446 4.168347 7 N 5.593285 5.933657 3.868459 2.772979 1.977328 8 N 5.646118 6.166163 2.860140 2.972134 2.558305 9 N 2.566985 5.626479 5.365671 4.194066 5.144340 10 N 9.353285 11.720240 12.329567 11.738895 12.701433 11 C 6.848772 6.460653 4.317019 4.052098 3.211234 12 C 6.916581 6.803537 2.896616 4.281350 3.817110 13 C 4.688061 6.136199 2.741028 2.421631 2.518791 14 C 3.348986 4.910644 2.960768 1.379179 1.911650 15 C 3.678029 3.695002 2.419710 2.480577 2.911767 16 C 3.538206 2.338471 3.597910 2.802694 3.115452 17 C 4.645128 1.341853 3.985904 4.126622 4.327038 18 C 5.577788 2.406807 3.566663 5.044731 5.286394 19 C 5.778387 3.573369 2.345555 4.841571 5.065263 20 C 5.096145 4.063996 1.349308 3.786238 4.021464 21 C 2.868048 4.865617 3.263599 2.399339 3.203572 22 C 1.743707 5.002674 4.685237 2.898314 3.849536 23 C 1.714024 5.962378 7.068371 4.493975 5.398821 24 C 2.543261 6.132222 6.679289 4.928553 5.885529 25 C 3.989096 7.154814 7.740721 6.384833 7.345176 26 C 4.700831 8.026256 9.074586 7.347296 8.293500 27 C 6.077152 9.111801 10.125465 8.682349 9.635463 28 C 6.764254 9.412921 10.019452 9.154310 10.116571 29 C 6.302512 8.693451 8.837955 8.413308 9.366992 30 C 4.986087 7.548667 7.618133 7.027701 7.980324 31 C 8.197801 10.674605 11.283733 10.585259 11.547746 32 H 7.361206 6.705575 5.273926 4.631847 3.698047 33 H 7.418534 7.315738 2.691197 4.967178 4.657726 34 H 2.937203 2.588784 4.475642 2.434933 2.754504 35 H 6.193878 2.679302 4.498693 6.012964 6.304567 36 H 3.745034 5.611561 3.075738 3.328961 4.064925 37 H 2.444073 6.549959 8.098738 5.260712 6.107855 38 H 4.422198 8.032011 9.402923 7.198776 8.112138 39 H 6.774804 9.871231 11.138600 9.475048 10.415210 40 H 7.130332 9.177282 8.989375 9.034932 9.971942 41 H 4.923524 7.137048 6.697985 6.582496 7.508534 42 H 5.270294 6.515809 2.260338 3.356432 3.554519 43 H 4.715004 6.956372 3.797836 2.586175 2.717080 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181878 6.613624 6.142409 0.000000 10 N 15.679393 14.228767 13.668326 7.617097 0.000000 11 C 1.355269 1.320832 2.088359 7.811010 15.411882 12 C 1.322275 2.198669 1.340933 7.190758 14.595165 13 C 3.609399 2.432194 1.454953 4.901676 12.349666 14 C 4.488264 2.864486 2.437870 3.775627 11.377358 15 C 4.915394 3.691487 3.263973 3.600044 10.978052 16 C 5.555276 4.180235 4.192440 4.007691 11.111532 17 C 6.122063 5.108171 5.111449 4.807768 11.350895 18 C 6.361660 5.763136 5.466652 5.079953 11.219845 19 C 5.576859 5.237771 4.670594 5.041906 11.449469 20 C 4.686514 4.161491 3.462285 4.531220 11.492441 21 C 5.775030 4.321921 3.753613 2.410101 9.955196 22 C 7.085027 5.388694 5.041784 1.300435 8.874853 23 C 9.194615 7.251421 7.177764 2.308172 7.766700 24 C 9.301461 7.561507 7.250259 1.377886 6.863528 25 C 10.628098 8.973838 8.577750 2.459859 5.388416 26 C 11.808445 10.036621 9.746811 3.743279 4.831442 27 C 13.042230 11.338129 10.981774 4.881282 3.509005 28 C 13.212278 11.681696 11.180691 5.072597 2.595986 29 C 12.179363 10.793750 10.188014 4.224927 3.509210 30 C 10.851687 9.419267 8.846493 2.838536 4.832666 31 C 14.573331 13.090187 12.553220 6.476991 1.158039 32 H 2.151813 2.100872 3.128998 8.564060 16.167313 33 H 2.153130 3.226283 2.128807 7.334090 14.511008 34 H 5.897557 4.200302 4.476084 4.094625 11.189374 35 H 7.399886 6.846951 6.547218 5.493360 10.938683 36 H 6.015429 4.867942 4.027123 2.570927 9.722671 37 H 10.054382 8.028664 8.069308 3.351735 7.732578 38 H 11.851666 9.951800 9.798137 4.099841 5.634582 39 H 13.955101 12.179487 11.888640 5.847274 3.488695 40 H 12.497559 11.269282 10.562823 4.858252 3.489140 41 H 10.071903 8.789740 8.115124 2.463257 5.650657 42 H 3.932040 3.305300 2.070215 4.945993 12.132885 43 H 4.146370 2.796719 2.086459 5.128221 12.457080 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537080 0.000000 14 C 4.058503 3.622997 1.516489 0.000000 15 C 4.629334 4.123021 2.682801 1.561082 0.000000 16 C 5.025326 5.057726 3.890805 2.586366 1.481425 17 C 5.716791 5.738364 4.980418 3.819992 2.454093 18 C 6.261003 5.853354 5.294529 4.365566 2.817833 19 C 5.704897 4.907178 4.481130 3.867750 2.423451 20 C 4.782403 3.852313 3.153296 2.666037 1.471741 21 C 5.471557 4.789666 2.596771 1.469708 1.577365 22 C 6.610524 6.175751 3.881265 2.616000 2.671821 23 C 8.507103 8.406363 6.082134 4.783871 4.869886 24 C 8.797265 8.378396 6.037025 4.829446 4.722901 25 C 10.196218 9.648301 7.316594 6.184801 5.963645 26 C 11.282786 10.874431 8.502479 7.332032 7.178459 27 C 12.574560 12.065843 9.706731 8.583209 8.357144 28 C 12.881152 12.164760 9.877787 8.846270 8.505118 29 C 11.952357 11.092058 8.887276 7.932176 7.518677 30 C 10.587257 9.787402 7.557492 6.560803 6.186063 31 C 14.280074 13.503400 11.240099 10.244272 9.867114 32 H 1.080356 3.137476 4.463971 4.873762 5.391530 33 H 3.152772 1.080372 2.872427 4.072038 4.445612 34 H 5.138596 5.500285 4.171081 2.766555 2.224154 35 H 7.323230 6.900807 6.326376 5.359051 3.800849 36 H 5.939371 4.879087 2.758617 2.181423 2.210489 37 H 9.279937 9.329137 7.023057 5.722466 5.843478 38 H 11.212694 10.992945 8.606629 7.387155 7.346643 39 H 13.428529 13.008437 10.625923 9.478761 9.294064 40 H 12.380977 11.369704 9.269415 8.414267 7.924109 41 H 9.909827 8.971997 6.838735 5.934303 5.485664 42 H 4.145098 2.665506 1.087021 2.177649 2.912379 43 H 3.901952 3.166183 1.093315 2.117246 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452916 0.000000 19 C 2.759168 2.369418 1.346170 0.000000 20 C 2.442393 2.733631 2.358304 1.332828 0.000000 21 C 2.635644 3.735156 4.064135 3.638588 2.650383 22 C 3.088366 4.139085 4.661246 4.591749 3.875058 23 C 4.716085 5.576944 6.322579 6.625188 6.135169 24 C 4.820098 5.567348 6.005854 6.185843 5.769713 25 C 6.075310 6.647329 6.897863 7.102164 6.835413 26 C 7.137114 7.689797 8.054190 8.375344 8.134548 27 C 8.345640 8.795370 9.026475 9.347136 9.197894 28 C 8.632273 8.989411 8.994959 9.218552 9.148790 29 C 7.789020 8.126808 7.985745 8.088088 8.024962 30 C 6.479285 6.917525 6.872447 6.948626 6.786127 31 C 9.998254 10.283516 10.205731 10.433461 10.432238 32 H 5.543474 6.153826 6.823899 6.424985 5.615799 33 H 5.554509 6.156377 6.029311 4.912831 3.903075 34 H 1.082996 2.110161 3.400583 3.841920 3.432890 35 H 3.304212 2.190190 1.088596 2.162450 3.331257 36 H 3.477743 4.391173 4.382852 3.706790 2.727238 37 H 5.538724 6.343056 7.178234 7.586872 7.140637 38 H 7.180088 7.801564 8.349845 8.741105 8.442051 39 H 9.202431 9.649205 9.952379 10.335016 10.190179 40 H 8.292359 8.546732 8.225828 8.240634 8.248802 41 H 5.942014 6.362087 6.168122 6.101357 5.931887 42 H 4.316174 5.255658 5.274916 4.260184 2.958742 43 H 4.670116 5.864174 6.283157 5.524257 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865886 3.587798 2.539925 1.475239 0.000000 26 C 6.101137 4.723537 3.020207 2.507350 1.401436 27 C 7.285838 5.975338 4.404338 3.778572 2.422153 28 C 7.450679 6.306143 5.207830 4.267559 2.792430 29 C 6.488066 5.517781 4.956006 3.765228 2.422362 30 C 5.126148 4.131377 3.775037 2.485997 1.400789 31 C 8.831453 7.726739 6.621639 5.705495 4.230377 32 H 6.296874 7.325035 9.051797 9.462770 10.891194 33 H 5.004981 6.456943 8.791578 8.601678 9.775855 34 H 2.958137 3.053641 4.256832 4.663233 6.006558 35 H 4.883040 5.287814 6.704101 6.300491 7.007198 36 H 1.085502 2.132786 4.487668 3.915029 4.949391 37 H 4.931485 3.482849 1.080120 2.213150 2.946139 38 H 6.298783 4.843972 2.718309 2.735411 2.162882 39 H 8.231346 6.870269 5.065263 4.654265 3.406317 40 H 6.948994 6.155072 5.899680 4.635165 3.406709 41 H 4.468455 3.732823 4.043501 2.677249 2.147342 42 H 2.751397 4.143584 6.476903 6.201947 7.348845 43 H 3.087873 4.117744 6.093364 6.142556 7.422082 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721586 2.455540 1.437948 2.455451 3.722542 32 H 11.914571 13.233839 13.614293 12.740328 11.365412 33 H 11.060204 12.182114 12.161554 11.015142 9.765901 34 H 6.922372 8.202357 8.661257 7.960856 6.634288 35 H 8.106218 8.962423 8.855168 7.870267 6.884456 36 H 6.273938 7.337933 7.316692 6.226621 4.934835 37 H 2.908719 4.244499 5.284240 5.315819 4.317786 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148874 1.084067 2.156941 3.408941 3.874887 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874148 3.393409 2.147219 1.083366 42 H 8.616931 9.731638 9.749157 8.657159 7.387689 43 H 8.526349 9.742085 9.984999 9.069870 7.752582 31 32 33 34 35 31 C 0.000000 32 H 15.026633 0.000000 33 H 13.451779 4.168978 0.000000 34 H 10.057341 5.527549 6.131637 0.000000 35 H 9.979623 7.853050 7.020153 4.186052 0.000000 36 H 8.635830 6.862476 4.858617 3.969160 5.131846 37 H 6.626511 9.746339 9.768488 4.951609 7.502018 38 H 4.586216 11.769992 11.276559 6.804409 8.461563 39 H 2.674241 14.047472 13.163677 8.978517 9.868074 40 H 2.674212 13.214366 11.194948 8.584219 8.049012 41 H 4.599809 10.737189 8.879281 6.247403 6.224239 42 H 11.057755 5.194291 2.568204 4.800135 6.248920 43 H 11.347497 4.809828 3.514358 4.755710 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.627838 2.240308 0.000000 39 H 8.339363 4.694298 2.459220 0.000000 40 H 6.545336 6.338986 4.959201 4.302043 0.000000 41 H 4.125779 4.793316 4.296658 4.958208 2.482235 42 H 2.485729 7.482167 8.852174 10.702940 8.919353 43 H 3.242420 6.968719 8.564217 10.616299 9.503334 41 42 43 41 H 0.000000 42 H 6.563715 0.000000 43 H 7.116022 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278194 0.0637803 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4440768726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000067 -0.000039 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000459 -0.000000525 -0.000001364 2 9 0.000000210 0.000001406 -0.000000112 3 9 -0.000000001 0.000001384 0.000000893 4 8 0.000000048 -0.000000089 -0.000000559 5 1 0.000000135 0.000001745 -0.000000481 6 7 0.000000880 0.000002783 -0.000000471 7 7 0.000000822 0.000001877 -0.000000533 8 7 0.000000465 0.000001776 -0.000000628 9 7 -0.000000228 -0.000000276 0.000000766 10 7 -0.000000373 -0.000003681 0.000001171 11 6 0.000000191 0.000002652 -0.000000356 12 6 -0.000000127 0.000001546 0.000000744 13 6 0.000000350 0.000000830 -0.000000255 14 6 0.000000501 0.000001390 -0.000000117 15 6 -0.000000050 0.000000136 0.000000696 16 6 0.000000362 0.000001100 -0.000000034 17 6 0.000000156 0.000001117 0.000000059 18 6 0.000000279 0.000002041 0.000000790 19 6 0.000000248 0.000000421 0.000001160 20 6 0.000000611 0.000001932 0.000000594 21 6 -0.000000470 0.000000187 -0.000000450 22 6 0.000000168 -0.000000421 -0.000000594 23 6 -0.000000054 -0.000000617 -0.000000746 24 6 -0.000000029 -0.000001316 -0.000000480 25 6 -0.000000279 -0.000001582 -0.000000157 26 6 -0.000000367 -0.000002115 -0.000000531 27 6 -0.000000361 -0.000002148 0.000000283 28 6 -0.000000334 -0.000002861 0.000000472 29 6 -0.000000343 -0.000002294 0.000001115 30 6 -0.000000503 -0.000001473 0.000000382 31 6 -0.000000973 -0.000003375 -0.000001223 32 1 0.000000482 0.000002714 -0.000000507 33 1 0.000000290 0.000001687 0.000000985 34 1 0.000000131 0.000001018 -0.000000477 35 1 0.000000243 0.000000920 0.000000990 36 1 0.000000173 0.000000014 0.000000496 37 1 -0.000000297 -0.000000723 -0.000001368 38 1 -0.000000494 -0.000001987 -0.000001234 39 1 -0.000000492 -0.000002752 -0.000000905 40 1 -0.000000340 -0.000002493 0.000000986 41 1 -0.000000221 -0.000001400 0.000000699 42 1 -0.000000006 0.000000468 0.000000454 43 1 0.000000054 0.000000985 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001507 RMS 0.000000267 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 86 87 88 89 93 94 102 103 111 112 120 122 123 124 131 132 134 135 136 137 147 155 156 157 159 164 165 166 DE= -2.27D-12 DEPred=-6.15D-11 R= 3.69D-02 Trust test= 3.69D-02 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00011 0.00139 0.00266 0.00286 0.00754 Eigenvalues --- 0.00840 0.00932 0.01474 0.01510 0.01682 Eigenvalues --- 0.01802 0.01835 0.01872 0.01971 0.01986 Eigenvalues --- 0.02074 0.02094 0.02097 0.02138 0.02155 Eigenvalues --- 0.02183 0.02195 0.02211 0.02260 0.02302 Eigenvalues --- 0.02475 0.02490 0.02540 0.02733 0.03112 Eigenvalues --- 0.03351 0.03579 0.03883 0.05042 0.05212 Eigenvalues --- 0.05545 0.05749 0.06121 0.06749 0.07149 Eigenvalues --- 0.07364 0.08269 0.08959 0.09966 0.11055 Eigenvalues --- 0.11355 0.12768 0.13621 0.13957 0.14910 Eigenvalues --- 0.15325 0.15500 0.15891 0.15967 0.15982 Eigenvalues --- 0.16202 0.17203 0.17896 0.18664 0.20558 Eigenvalues --- 0.20725 0.21665 0.22398 0.22716 0.23003 Eigenvalues --- 0.23390 0.23782 0.24026 0.24309 0.24551 Eigenvalues --- 0.25208 0.25433 0.26944 0.27239 0.28205 Eigenvalues --- 0.29398 0.29984 0.30570 0.31597 0.32234 Eigenvalues --- 0.32711 0.33434 0.34358 0.34510 0.34712 Eigenvalues --- 0.34881 0.35017 0.35212 0.35324 0.35418 Eigenvalues --- 0.35474 0.35566 0.35713 0.35857 0.35903 Eigenvalues --- 0.36174 0.36425 0.37560 0.40028 0.42212 Eigenvalues --- 0.42589 0.43738 0.45361 0.45856 0.46182 Eigenvalues --- 0.46506 0.47694 0.48238 0.49088 0.49393 Eigenvalues --- 0.50346 0.51277 0.52285 0.52655 0.53012 Eigenvalues --- 0.54939 0.55351 0.56583 0.59352 0.60205 Eigenvalues --- 0.63437 0.68029 1.29394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.06775267D-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= 1.06811277D-04 Quartic linear search produced a step of -0.44676. Iteration 1 RMS(Cart)= 0.00033172 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 3.29513 0.00000 -0.00000 0.00001 0.00001 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00001 0.00001 2.60628 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 0.00000 0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00001 0.00001 2.78120 R25 2.98079 -0.00000 -0.00000 -0.00001 -0.00001 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74561 0.00000 0.00000 0.00000 0.00001 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00001 -0.00001 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00001 -0.00001 2.51867 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00001 -0.00001 2.71732 R45 2.62077 -0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00001 -0.00001 2.14201 A15 1.92404 0.00000 0.00000 0.00001 0.00001 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00001 1.96320 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00001 -0.00001 1.97950 A22 2.00568 -0.00000 0.00000 0.00001 0.00001 2.00569 A23 2.00206 -0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00000 0.00000 2.11731 A25 2.10861 0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 0.00000 0.00000 0.00000 0.00000 2.03184 A27 2.14731 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 -0.00000 0.00000 -0.00001 -0.00001 2.07649 A30 2.10661 0.00000 0.00000 0.00001 0.00001 2.10662 A31 2.10008 0.00000 0.00000 0.00001 0.00001 2.10008 A32 2.08542 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 0.00000 2.07425 A36 2.08177 0.00000 0.00000 -0.00000 -0.00000 2.08176 A37 2.01783 -0.00000 -0.00000 -0.00001 -0.00001 2.01781 A38 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06518 A39 2.18079 0.00000 0.00000 0.00001 0.00001 2.18079 A40 2.15295 0.00000 0.00000 0.00002 0.00002 2.15297 A41 2.06056 0.00000 0.00000 0.00000 0.00001 2.06057 A42 2.12883 -0.00000 0.00000 0.00000 0.00000 2.12883 A43 2.08532 -0.00000 -0.00000 -0.00001 -0.00001 2.08531 A44 2.18386 0.00000 -0.00000 0.00000 0.00000 2.18386 A45 2.03210 -0.00000 -0.00000 -0.00000 -0.00000 2.03210 A46 2.12828 -0.00000 0.00000 -0.00001 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 0.00001 0.00001 1.93502 A48 1.94959 0.00000 -0.00000 -0.00000 -0.00000 1.94959 A49 1.99285 -0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A54 2.25114 -0.00000 -0.00000 0.00000 -0.00000 2.25114 A55 1.99648 0.00000 0.00000 -0.00000 -0.00000 1.99648 A56 2.07836 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 -0.00000 -0.00000 2.11660 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 -0.00001 -0.00001 3.14168 A77 3.14163 0.00000 0.00000 0.00002 0.00002 3.14165 D1 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D2 3.13760 0.00000 0.00001 0.00000 0.00001 3.13761 D3 -0.00895 0.00000 -0.00000 0.00001 0.00001 -0.00894 D4 3.13220 -0.00000 -0.00001 0.00005 0.00004 3.13224 D5 -0.89828 -0.00000 0.00000 0.00002 0.00002 -0.89826 D6 1.64392 0.00000 0.00001 0.00002 0.00003 1.64395 D7 2.86346 -0.00000 0.00000 0.00002 0.00003 2.86349 D8 -0.00672 -0.00000 -0.00000 -0.00001 -0.00001 -0.00673 D9 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D10 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13144 0.00000 -0.00000 0.00001 0.00001 -3.13143 D12 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D14 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 0.00000 0.00000 -0.00000 -0.00000 3.13436 D18 -3.13696 -0.00000 0.00000 -0.00001 -0.00000 -3.13696 D19 0.00021 -0.00000 0.00000 -0.00001 -0.00001 0.00020 D20 -0.82721 -0.00000 -0.00002 -0.00007 -0.00009 -0.82729 D21 -2.98055 -0.00000 -0.00002 -0.00007 -0.00008 -2.98063 D22 1.22567 0.00000 -0.00002 -0.00006 -0.00008 1.22559 D23 2.30628 -0.00000 -0.00002 -0.00006 -0.00008 2.30619 D24 0.15293 -0.00000 -0.00002 -0.00006 -0.00008 0.15285 D25 -1.92403 0.00000 -0.00002 -0.00006 -0.00007 -1.92410 D26 -0.00563 0.00000 0.00000 -0.00001 -0.00001 -0.00563 D27 -3.13539 -0.00000 -0.00001 -0.00001 -0.00002 -3.13541 D28 -0.00156 0.00000 -0.00000 0.00002 0.00001 -0.00155 D29 -3.13792 0.00000 0.00000 -0.00000 0.00000 -3.13792 D30 1.20810 0.00000 -0.00000 -0.00001 -0.00001 1.20809 D31 -1.29143 0.00000 -0.00001 -0.00002 -0.00002 -1.29145 D32 -2.59553 0.00000 -0.00000 -0.00001 -0.00002 -2.59555 D33 -2.96605 0.00000 -0.00000 -0.00001 -0.00001 -2.96606 D34 0.81762 0.00000 -0.00001 -0.00002 -0.00002 0.81760 D35 -0.48649 0.00000 -0.00000 -0.00001 -0.00002 -0.48651 D36 -0.86380 -0.00000 -0.00000 -0.00001 -0.00001 -0.86382 D37 2.91986 -0.00000 -0.00001 -0.00002 -0.00003 2.91983 D38 1.61576 -0.00000 -0.00001 -0.00002 -0.00002 1.61573 D39 -0.03982 -0.00000 -0.00000 0.00001 0.00000 -0.03982 D40 -2.56006 -0.00000 -0.00000 0.00001 0.00001 -2.56005 D41 2.45083 0.00000 0.00000 0.00001 0.00001 2.45084 D42 -0.06940 0.00000 0.00000 0.00001 0.00002 -0.06938 D43 0.07407 -0.00000 0.00000 -0.00002 -0.00002 0.07406 D44 2.66964 -0.00000 -0.00000 -0.00002 -0.00002 2.66962 D45 -2.39757 -0.00000 0.00000 -0.00001 -0.00001 -2.39757 D46 0.19800 -0.00000 -0.00000 -0.00001 -0.00001 0.19799 D47 -2.86956 0.00000 0.00000 -0.00000 -0.00000 -2.86956 D48 0.28714 0.00000 0.00000 0.00000 0.00000 0.28714 D49 -0.28054 0.00000 -0.00000 -0.00000 -0.00001 -0.28055 D50 2.87616 0.00000 -0.00000 -0.00000 -0.00000 2.87616 D51 2.30014 0.00000 0.00000 -0.00001 -0.00001 2.30013 D52 -0.82635 0.00000 0.00000 -0.00000 -0.00000 -0.82635 D53 0.06115 0.00000 0.00000 0.00002 0.00003 0.06118 D54 3.06601 -0.00000 -0.00000 -0.00000 -0.00001 3.06600 D55 -2.48521 0.00000 0.00001 0.00002 0.00003 -2.48518 D56 0.51965 -0.00000 0.00000 -0.00000 -0.00000 0.51965 D57 1.22829 0.00000 0.00000 0.00003 0.00003 1.22832 D58 -2.05004 0.00000 0.00000 0.00000 0.00000 -2.05004 D59 -0.20680 0.00000 0.00000 0.00000 0.00001 -0.20680 D60 -2.55869 0.00000 -0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 0.00000 -0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 0.00000 -0.00000 0.00000 -0.03001 D63 3.13388 -0.00000 -0.00000 0.00000 0.00000 3.13388 D64 -0.21012 -0.00000 -0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 -0.00000 -0.00000 -0.00001 -0.00001 2.91626 D67 -2.83403 -0.00000 0.00000 0.00001 0.00001 -2.83402 D68 0.50737 -0.00000 0.00000 0.00002 0.00003 0.50740 D69 0.50584 -0.00000 0.00000 0.00001 0.00001 0.50586 D70 -2.43594 -0.00000 0.00000 0.00003 0.00003 -2.43591 D71 -0.27011 0.00000 -0.00000 -0.00002 -0.00002 -0.27013 D72 2.65668 -0.00000 -0.00000 -0.00004 -0.00004 2.65664 D73 2.74737 -0.00000 -0.00001 -0.00001 -0.00002 2.74735 D74 -0.25195 0.00000 -0.00000 0.00002 0.00001 -0.25194 D75 -0.11174 -0.00000 -0.00003 0.00005 0.00003 -0.11171 D76 3.01659 -0.00000 -0.00002 0.00006 0.00004 3.01663 D77 1.20790 -0.00000 -0.00003 0.00005 0.00002 1.20792 D78 -1.94696 0.00000 -0.00002 0.00005 0.00003 -1.94693 D79 -2.72916 -0.00000 -0.00002 0.00005 0.00003 -2.72913 D80 0.39916 -0.00000 -0.00002 0.00006 0.00004 0.39920 D81 0.00798 -0.00000 0.00000 -0.00002 -0.00002 0.00796 D82 -3.13931 -0.00000 -0.00000 0.00000 -0.00000 -3.13931 D83 -3.13312 0.00000 0.00001 -0.00006 -0.00005 -3.13317 D84 0.00278 -0.00000 0.00000 -0.00004 -0.00004 0.00274 D85 -3.06499 -0.00000 0.00002 -0.00059 -0.00057 -3.06557 D86 0.07793 -0.00000 0.00002 -0.00058 -0.00056 0.07737 D87 0.08253 0.00000 0.00002 -0.00061 -0.00059 0.08195 D88 -3.05773 0.00000 0.00002 -0.00060 -0.00058 -3.05830 D89 -3.13572 0.00000 0.00000 -0.00002 -0.00002 -3.13573 D90 0.01117 0.00000 0.00000 -0.00007 -0.00007 0.01110 D91 0.00455 0.00000 0.00000 -0.00003 -0.00003 0.00452 D92 -3.13175 -0.00000 0.00000 -0.00008 -0.00008 -3.13183 D93 3.13676 -0.00000 -0.00000 0.00002 0.00001 3.13677 D94 -0.00377 -0.00000 -0.00000 0.00001 0.00001 -0.00376 D95 -0.00353 0.00000 -0.00000 0.00003 0.00002 -0.00351 D96 3.13913 0.00000 -0.00000 0.00002 0.00002 3.13915 D97 -0.00232 0.00000 -0.00000 0.00002 0.00002 -0.00230 D98 -3.14138 -0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D99 3.13406 0.00000 -0.00000 0.00007 0.00006 3.13412 D100 -0.00500 0.00000 -0.00000 0.00004 0.00003 -0.00497 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00002 -0.00002 -3.14110 D103 3.13809 0.00000 -0.00000 0.00003 0.00003 3.13812 D104 -0.00201 -0.00000 -0.00000 0.00001 0.00001 -0.00200 D105 0.00198 0.00000 0.00000 -0.00001 -0.00000 0.00198 D106 -3.14074 0.00000 0.00000 -0.00001 -0.00001 -3.14074 D107 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109 D108 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00062 D109 0.00030 -0.00000 -0.00000 -0.00001 -0.00001 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D111 -3.14016 0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001853 0.000006 NO RMS Displacement 0.000332 0.000004 NO Predicted change in Energy=-3.387996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649678 5.299865 7.298101 2 9 0 -1.112048 7.918700 3.844056 3 9 0 3.887840 9.620528 3.884516 4 8 0 3.115989 5.624285 4.903898 5 1 0 3.257298 5.387580 3.965618 6 7 0 5.253945 7.458959 0.949343 7 7 0 4.347944 6.054547 2.457108 8 7 0 4.950345 7.089465 3.081266 9 7 0 2.054778 7.542602 8.479393 10 7 0 -0.391201 9.414613 15.445955 11 6 0 4.553256 6.322047 1.180046 12 6 0 5.482040 7.915984 2.168978 13 6 0 4.939631 7.173992 4.533721 14 6 0 3.540274 6.926864 5.063316 15 6 0 2.419388 8.004930 4.927844 16 6 0 1.063695 7.508086 4.596375 17 6 0 0.116834 8.358258 4.155826 18 6 0 0.344673 9.789657 4.256634 19 6 0 1.632117 10.179195 4.202684 20 6 0 2.657923 9.343974 4.365613 21 6 0 3.076275 7.577547 6.296751 22 6 0 2.297503 6.917374 7.365253 23 6 0 1.011557 5.521680 8.873372 24 6 0 1.324872 6.764736 9.351596 25 6 0 0.953821 7.318442 10.667675 26 6 0 0.291125 6.538020 11.624648 27 6 0 -0.057984 7.072247 12.854560 28 6 0 0.257832 8.405376 13.143928 29 6 0 0.922660 9.194776 12.199418 30 6 0 1.266112 8.649807 10.971244 31 6 0 -0.101723 8.964362 14.419051 32 1 0 4.184528 5.675187 0.397244 33 1 0 6.010237 8.819553 2.436885 34 1 0 0.835006 6.457283 4.724419 35 1 0 -0.487251 10.425379 4.554627 36 1 0 3.703389 8.371833 6.689374 37 1 0 0.448798 4.732369 9.349764 38 1 0 0.047431 5.502325 11.414825 39 1 0 -0.570377 6.464816 13.591907 40 1 0 1.164877 10.226076 12.430282 41 1 0 1.780446 9.251778 10.231803 42 1 0 5.326184 8.148878 4.819704 43 1 0 5.585282 6.392027 4.942378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139635 0.000000 3 F 5.943910 5.281737 0.000000 4 O 2.826221 4.925840 4.195813 0.000000 5 H 3.701024 5.050994 4.280422 0.977940 0.000000 6 N 7.613091 7.008323 3.892797 4.855450 4.168348 7 N 5.593335 5.933819 3.868514 2.773016 1.977361 8 N 5.646129 6.166206 2.860141 2.972138 2.558301 9 N 2.566988 5.626419 5.365705 4.194076 5.144351 10 N 9.353281 11.720129 12.329617 11.738907 12.701444 11 C 6.848811 6.460799 4.317049 4.052120 3.211253 12 C 6.916573 6.803521 2.896552 4.281339 3.817096 13 C 4.688064 6.136208 2.741034 2.421631 2.518781 14 C 3.348992 4.910646 2.960776 1.379182 1.911652 15 C 3.678036 3.695006 2.419720 2.480584 2.911786 16 C 3.538212 2.338471 3.597909 2.802710 3.115493 17 C 4.645134 1.341851 3.985903 4.126639 4.327080 18 C 5.577795 2.406811 3.566667 5.044746 5.286431 19 C 5.778389 3.573359 2.345555 4.841568 5.065273 20 C 5.096161 4.064002 1.349308 3.786246 4.021480 21 C 2.868051 4.865609 3.263631 2.399344 3.203578 22 C 1.743709 5.002651 4.685269 2.898321 3.849545 23 C 1.714025 5.962334 7.068398 4.493983 5.398832 24 C 2.543263 6.132145 6.679320 4.928564 5.885540 25 C 3.989098 7.154712 7.740756 6.384846 7.345189 26 C 4.700819 8.025757 9.074572 7.347329 8.293518 27 C 6.077144 9.111350 10.125460 8.682380 9.635480 28 C 6.764254 9.412813 10.019495 9.154323 10.116584 29 C 6.302523 8.693704 8.838052 8.413306 9.367003 30 C 4.986102 7.548971 7.618233 7.027696 7.980335 31 C 8.197797 10.674488 11.283776 10.585269 11.547756 32 H 7.361260 6.705787 5.273974 4.631878 3.698076 33 H 7.418497 7.315642 2.691053 4.967148 4.657696 34 H 2.937200 2.588783 4.475640 2.434950 2.754550 35 H 6.193869 2.679314 4.498695 6.012972 6.304602 36 H 3.745033 5.611560 3.075791 3.328962 4.064925 37 H 2.444071 6.549944 8.098768 5.260717 6.107864 38 H 4.422171 8.031176 9.402866 7.198825 8.112157 39 H 6.774788 9.870551 11.138566 9.475088 10.415228 40 H 7.130349 9.177780 8.989513 9.034920 9.971951 41 H 4.923549 7.137712 6.698144 6.582473 7.508542 42 H 5.270296 6.515804 2.260346 3.356430 3.554507 43 H 4.715000 6.956384 3.797841 2.586178 2.717073 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350376 0.000000 9 N 8.181890 6.613685 6.142428 0.000000 10 N 15.679414 14.228832 13.668356 7.617100 0.000000 11 C 1.355270 1.320832 2.088359 7.811057 15.411936 12 C 1.322275 2.198668 1.340933 7.190750 14.595169 13 C 3.609400 2.432195 1.454953 4.901691 12.349696 14 C 4.488270 2.864539 2.437880 3.775635 11.377372 15 C 4.915411 3.691592 3.263996 3.600027 10.978036 16 C 5.555308 4.180374 4.192475 4.007651 11.111479 17 C 6.122106 5.108328 5.111491 4.807718 11.350814 18 C 6.361704 5.763290 5.466694 5.079903 11.219763 19 C 5.576876 5.237888 4.670615 5.041876 11.449434 20 C 4.686525 4.161597 3.462305 4.531215 11.492437 21 C 5.775040 4.321982 3.753626 2.410105 9.955206 22 C 7.085038 5.388753 5.041799 1.300436 8.874856 23 C 9.194626 7.251473 7.177778 2.308171 7.766692 24 C 9.301474 7.561566 7.250279 1.377887 6.863524 25 C 10.628113 8.973901 8.577776 2.459863 5.388411 26 C 11.808465 10.036698 9.746887 3.743298 4.831433 27 C 13.042251 11.338205 10.981846 4.881298 3.508994 28 C 13.212296 11.681760 11.180719 5.072601 2.595983 29 C 12.179380 10.793804 10.187997 4.224921 3.509211 30 C 10.851702 9.419318 8.846468 2.838523 4.832665 31 C 14.573348 13.090249 12.553247 6.476993 1.158039 32 H 2.151815 2.100871 3.128998 8.564123 16.167383 33 H 2.153132 3.226280 2.128802 7.334042 14.510975 34 H 5.897590 4.200431 4.476117 4.094581 11.189313 35 H 7.399936 6.847106 6.547256 5.493278 10.938551 36 H 6.015441 4.867991 4.027135 2.570936 9.722693 37 H 10.054392 8.028710 8.069318 3.351734 7.732564 38 H 11.851688 9.951886 9.798254 4.099869 5.634572 39 H 13.955124 12.179571 11.888740 5.847295 3.488681 40 H 12.497575 11.269328 10.562775 4.858238 3.489145 41 H 10.071915 8.789778 8.115050 2.463226 5.650659 42 H 3.932036 3.305304 2.070212 4.946008 12.132921 43 H 4.146379 2.796688 2.086457 5.128232 12.457106 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537079 0.000000 14 C 4.058536 3.622982 1.516490 0.000000 15 C 4.629414 4.122996 2.682800 1.561079 0.000000 16 C 5.025437 5.057708 3.890813 2.586368 1.481427 17 C 5.716927 5.738346 4.980428 3.819996 2.454099 18 C 6.261140 5.853332 5.294536 4.365568 2.817838 19 C 5.704996 4.907137 4.481125 3.867740 2.423444 20 C 4.782485 3.852272 3.153295 2.666037 1.471748 21 C 5.471601 4.789651 2.596772 1.469710 1.577360 22 C 6.610569 6.175740 3.881271 2.616006 2.671815 23 C 8.507143 8.406355 6.082144 4.783878 4.869878 24 C 8.797309 8.378389 6.037043 4.829455 4.722883 25 C 10.196265 9.648299 7.316620 6.184813 5.963624 26 C 11.282823 10.874469 8.502606 7.332070 7.178336 27 C 12.574601 12.065878 9.706846 8.583244 8.357038 28 C 12.881203 12.164760 9.877814 8.846283 8.505100 29 C 11.952420 11.092023 8.887212 7.932168 7.518758 30 C 10.587319 9.787360 7.557411 6.560790 6.186161 31 C 14.280123 13.503399 11.240125 10.244283 9.867093 32 H 1.080355 3.137475 4.463971 4.873806 5.391637 33 H 3.152772 1.080371 2.872419 4.071992 4.445524 34 H 5.138701 5.500274 4.171089 2.766556 2.224153 35 H 7.323376 6.900784 6.326373 5.359042 3.800844 36 H 5.939410 4.879076 2.758615 2.181424 2.210491 37 H 9.279975 9.329127 7.023060 5.722471 5.843480 38 H 11.212720 10.993016 8.606839 7.387214 7.346436 39 H 13.428562 13.008495 10.626093 9.478809 9.293903 40 H 12.381048 11.369643 9.269286 8.414244 7.924258 41 H 9.909899 8.971917 6.838551 5.934263 5.485878 42 H 4.145098 2.665498 1.087020 2.177645 2.912367 43 H 3.901937 3.166204 1.093314 2.117246 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416191 1.452919 0.000000 19 C 2.759152 2.369407 1.346166 0.000000 20 C 2.442396 2.733639 2.358312 1.332824 0.000000 21 C 2.635637 3.735152 4.064130 3.638582 2.650391 22 C 3.088351 4.139068 4.661230 4.591738 3.875065 23 C 4.716062 5.576912 6.322550 6.625170 6.135173 24 C 4.820053 5.567287 6.005795 6.185808 5.769706 25 C 6.075255 6.647250 6.897783 7.102120 6.835402 26 C 7.136842 7.689404 8.053797 8.375080 8.134414 27 C 8.345402 8.795018 9.026116 9.346899 9.197777 28 C 8.632220 8.989331 8.994875 9.218511 9.148782 29 C 7.789165 8.127022 7.985974 8.088274 8.025079 30 C 6.479464 6.917785 6.872721 6.948841 6.786262 31 C 9.998195 10.283429 10.205641 10.433417 10.432227 32 H 5.543628 6.154018 6.824092 6.425127 5.615912 33 H 5.554423 6.156277 6.029196 4.912698 3.902950 34 H 1.082996 2.110160 3.400583 3.841904 3.432893 35 H 3.304205 2.190194 1.088596 2.162450 3.331259 36 H 3.477742 4.391176 4.382856 3.706799 2.727255 37 H 5.538720 6.343048 7.178229 7.586870 7.140650 38 H 7.179633 7.800912 8.349207 8.740670 8.441819 39 H 9.202076 9.648678 9.951844 10.334656 10.189993 40 H 8.292636 8.547149 8.226283 8.240988 8.249011 41 H 5.942411 6.362663 6.168745 6.101835 5.932171 42 H 4.316167 5.255654 5.274908 4.260168 2.958727 43 H 4.670123 5.864184 6.283161 5.524247 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889554 2.424055 0.000000 24 C 3.613883 2.216950 1.368230 0.000000 25 C 4.865894 3.587802 2.539924 1.475240 0.000000 26 C 6.101161 4.723548 3.020180 2.507349 1.401436 27 C 7.285860 5.975349 4.404320 3.778573 2.422153 28 C 7.450688 6.306147 5.207826 4.267559 2.792428 29 C 6.488063 5.517781 4.956019 3.765231 2.422362 30 C 5.126140 4.131375 3.775055 2.486002 1.400789 31 C 8.831460 7.726740 6.621632 5.705491 4.230372 32 H 6.296934 7.325096 9.051854 9.462830 10.891258 33 H 5.004925 6.456895 8.791538 8.601636 9.775816 34 H 2.958126 3.053618 4.256799 4.663181 6.006497 35 H 4.883017 5.287776 6.704048 6.300397 7.007075 36 H 1.085502 2.132787 4.487670 3.915039 4.949407 37 H 4.931487 3.482849 1.080119 2.213148 2.946135 38 H 6.298819 4.843988 2.718252 2.735407 2.162882 39 H 8.231376 6.870281 5.065234 4.654263 3.406317 40 H 6.948982 6.155069 5.899700 4.635168 3.406708 41 H 4.468429 3.732814 4.043533 2.677254 2.147343 42 H 2.751395 4.143589 6.476913 6.201966 7.348873 43 H 3.087863 4.117743 6.093372 6.142573 7.422109 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400252 0.000000 29 C 2.790618 2.428168 1.399017 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721580 2.455533 1.437944 2.455447 3.722539 32 H 11.914598 13.233873 13.614361 12.740432 11.365517 33 H 11.060227 12.182131 12.161516 11.015048 9.765798 34 H 6.922101 8.202122 8.661197 7.960978 6.634443 35 H 8.105716 8.961955 8.855036 7.870519 6.884759 36 H 6.274021 7.338008 7.316711 6.226578 4.934774 37 H 2.908665 4.244461 5.284234 5.315840 4.317814 38 H 1.084470 2.132746 3.385523 3.875023 3.404201 39 H 2.148873 1.084067 2.156939 3.408939 3.874887 40 H 3.874822 3.409110 2.155683 1.084226 2.150271 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.617072 9.731767 9.749189 8.657084 7.387594 43 H 8.526555 9.742267 9.985025 9.069734 7.752420 31 32 33 34 35 31 C 0.000000 32 H 15.026699 0.000000 33 H 13.451741 4.168979 0.000000 34 H 10.057276 5.527695 6.131569 0.000000 35 H 9.979482 7.853258 7.020032 4.186046 0.000000 36 H 8.635848 6.862529 4.858566 3.969153 5.131828 37 H 6.626500 9.746394 9.768447 4.951596 7.501992 38 H 4.586210 11.769984 11.276633 6.803951 8.460771 39 H 2.674235 14.047482 13.163730 8.978168 9.867390 40 H 2.674210 13.214495 11.194812 8.584459 8.049546 41 H 4.599806 10.737325 8.879116 6.247747 6.224959 42 H 11.057787 5.194293 2.568182 4.800130 6.248900 43 H 11.347522 4.809804 3.514394 4.755721 7.300269 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.627970 2.240179 0.000000 39 H 8.339469 4.694238 2.459220 0.000000 40 H 6.545249 6.339020 4.959199 4.302040 0.000000 41 H 4.125629 4.793364 4.296659 4.958208 2.482235 42 H 2.485727 7.482170 8.852406 10.703132 8.919200 43 H 3.242399 6.968714 8.564574 10.616581 9.503085 41 42 43 41 H 0.000000 42 H 6.563494 0.000000 43 H 7.115685 1.780086 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278198 0.0637800 0.0619117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4414000332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000428 -0.000318 0.000210 Rot= 1.000000 0.000006 -0.000003 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1787 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 0.000000682 -0.000000524 2 9 -0.000000664 0.000001169 -0.000000279 3 9 -0.000000174 0.000001242 0.000001301 4 8 -0.000000242 0.000002415 -0.000001244 5 1 0.000000112 0.000000698 -0.000000918 6 7 -0.000000198 0.000002324 0.000000497 7 7 -0.000000954 0.000001626 0.000000472 8 7 0.000000018 0.000000692 -0.000000513 9 7 0.000000404 -0.000001606 -0.000000534 10 7 -0.000000720 -0.000003461 -0.000000009 11 6 0.000001291 0.000002554 -0.000000125 12 6 0.000000973 0.000002800 0.000000687 13 6 -0.000000061 0.000001574 0.000000576 14 6 0.000000821 -0.000000929 -0.000000318 15 6 -0.000000079 0.000002445 -0.000000564 16 6 0.000000386 0.000000439 -0.000000223 17 6 0.000001473 0.000001642 0.000000885 18 6 0.000000087 0.000000161 0.000000682 19 6 0.000001037 0.000002460 0.000001747 20 6 -0.000000331 -0.000000714 0.000000360 21 6 0.000000028 0.000000368 0.000000701 22 6 -0.000000051 -0.000000262 -0.000000155 23 6 -0.000000606 -0.000001118 -0.000001855 24 6 -0.000000298 -0.000000311 -0.000000277 25 6 -0.000000132 -0.000001521 -0.000000692 26 6 -0.000000429 -0.000001750 -0.000000511 27 6 -0.000000914 -0.000004183 -0.000001955 28 6 -0.000000317 -0.000001646 -0.000000168 29 6 -0.000000148 -0.000001980 -0.000000110 30 6 -0.000000054 -0.000001991 0.000000321 31 6 -0.000000444 -0.000003056 0.000002845 32 1 0.000000379 0.000002794 -0.000000694 33 1 0.000000678 0.000001896 0.000000476 34 1 0.000000146 0.000000970 -0.000000802 35 1 0.000000056 0.000001432 0.000000784 36 1 -0.000000359 -0.000000020 0.000000278 37 1 0.000000138 -0.000001662 -0.000002105 38 1 -0.000000374 -0.000001320 -0.000000064 39 1 -0.000000577 -0.000002967 -0.000000257 40 1 -0.000000450 -0.000002108 0.000001179 41 1 -0.000000439 -0.000001650 0.000000995 42 1 0.000000458 0.000001245 0.000000490 43 1 0.000000207 0.000000630 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004183 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002435 RMS 0.000000513 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= 3.22D-10 DEPred=-3.39D-11 R=-9.52D+00 Trust test=-9.52D+00 RLast= 1.19D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00029 0.00195 0.00275 0.00353 0.00725 Eigenvalues --- 0.00958 0.01149 0.01518 0.01606 0.01713 Eigenvalues --- 0.01817 0.01856 0.01903 0.01988 0.02014 Eigenvalues --- 0.02083 0.02099 0.02115 0.02142 0.02161 Eigenvalues --- 0.02188 0.02202 0.02227 0.02282 0.02374 Eigenvalues --- 0.02504 0.02538 0.02577 0.02742 0.03106 Eigenvalues --- 0.03341 0.03533 0.03840 0.05067 0.05274 Eigenvalues --- 0.05528 0.05690 0.06212 0.06703 0.07176 Eigenvalues --- 0.07428 0.08242 0.08961 0.10146 0.11373 Eigenvalues --- 0.12203 0.12952 0.13762 0.14359 0.15134 Eigenvalues --- 0.15388 0.15576 0.15899 0.15978 0.16060 Eigenvalues --- 0.16216 0.17228 0.18242 0.18763 0.20729 Eigenvalues --- 0.20866 0.21737 0.22464 0.22746 0.23117 Eigenvalues --- 0.23545 0.23835 0.24081 0.24339 0.24587 Eigenvalues --- 0.25231 0.25545 0.27193 0.27853 0.28987 Eigenvalues --- 0.29741 0.30486 0.31120 0.31762 0.32602 Eigenvalues --- 0.32914 0.33373 0.34394 0.34590 0.34834 Eigenvalues --- 0.34884 0.35151 0.35310 0.35417 0.35446 Eigenvalues --- 0.35550 0.35663 0.35803 0.35856 0.36031 Eigenvalues --- 0.36503 0.37434 0.37667 0.41001 0.42439 Eigenvalues --- 0.42716 0.43773 0.44989 0.45808 0.46130 Eigenvalues --- 0.46619 0.47649 0.48248 0.48886 0.49613 Eigenvalues --- 0.50559 0.51536 0.52574 0.53147 0.53574 Eigenvalues --- 0.55041 0.56093 0.58344 0.59801 0.61127 Eigenvalues --- 0.63966 0.69315 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.41450070D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.11603 1.11603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035392 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00001 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53574 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60628 -0.00000 -0.00001 0.00000 -0.00001 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00001 -0.00000 0.00000 2.95002 R22 2.77735 -0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78120 -0.00000 -0.00001 0.00000 -0.00001 2.78119 R25 2.98078 -0.00000 0.00001 -0.00000 0.00001 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00001 0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00001 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51867 -0.00000 0.00001 -0.00000 0.00001 2.51868 R32 2.79271 -0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00001 -0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00001 -0.00000 0.00001 2.14202 A15 1.92405 -0.00000 -0.00001 0.00001 -0.00001 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96320 0.00000 0.00001 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00001 0.00000 0.00001 1.97950 A22 2.00569 -0.00000 -0.00001 0.00000 -0.00001 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 0.00000 -0.00000 0.00000 -0.00000 2.11731 A25 2.10861 0.00000 0.00000 -0.00000 0.00000 2.10861 A26 2.03184 -0.00000 -0.00000 0.00001 0.00000 2.03184 A27 2.14730 0.00000 0.00000 -0.00000 0.00000 2.14731 A28 1.94764 0.00000 0.00000 -0.00000 0.00000 1.94764 A29 2.07649 -0.00000 0.00001 -0.00000 0.00001 2.07649 A30 2.10662 0.00000 -0.00001 0.00000 -0.00001 2.10661 A31 2.10008 -0.00000 -0.00001 0.00000 -0.00001 2.10008 A32 2.08541 0.00000 0.00001 0.00000 0.00001 2.08542 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08176 0.00000 0.00001 0.00000 0.00001 2.08177 A37 2.01781 0.00000 0.00002 -0.00001 0.00001 2.01782 A38 2.06518 0.00000 -0.00000 0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 -0.00001 0.00001 -0.00000 2.18079 A40 2.15297 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0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14168 0.00000 0.00001 -0.00000 0.00001 3.14169 A77 3.14165 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0.00000 -0.86381 D37 2.91983 0.00000 0.00003 -0.00002 0.00001 2.91985 D38 1.61573 0.00000 0.00003 -0.00002 0.00001 1.61574 D39 -0.03982 -0.00000 -0.00000 -0.00000 -0.00001 -0.03983 D40 -2.56005 -0.00000 -0.00001 -0.00000 -0.00001 -2.56006 D41 2.45084 -0.00000 -0.00001 0.00000 -0.00001 2.45084 D42 -0.06938 -0.00000 -0.00002 0.00000 -0.00002 -0.06940 D43 0.07406 0.00000 0.00002 0.00000 0.00002 0.07408 D44 2.66962 0.00000 0.00002 -0.00001 0.00002 2.66964 D45 -2.39757 0.00000 0.00001 0.00000 0.00001 -2.39757 D46 0.19799 0.00000 0.00001 -0.00000 0.00000 0.19800 D47 -2.86956 -0.00000 0.00000 -0.00001 -0.00001 -2.86957 D48 0.28714 -0.00000 -0.00000 -0.00001 -0.00002 0.28713 D49 -0.28055 -0.00000 0.00001 -0.00001 -0.00001 -0.28055 D50 2.87616 -0.00000 0.00000 -0.00001 -0.00001 2.87614 D51 2.30013 0.00000 0.00001 -0.00002 -0.00001 2.30012 D52 -0.82635 0.00000 0.00000 -0.00002 -0.00002 -0.82637 D53 0.06118 -0.00000 -0.00003 0.00003 0.00000 0.06118 D54 3.06600 0.00000 0.00001 0.00002 0.00002 3.06602 D55 -2.48518 -0.00000 -0.00003 0.00003 -0.00000 -2.48518 D56 0.51965 0.00000 0.00000 0.00002 0.00002 0.51966 D57 1.22832 -0.00000 -0.00004 0.00004 -0.00000 1.22832 D58 -2.05004 0.00000 -0.00000 0.00002 0.00002 -2.05002 D59 -0.20680 0.00000 -0.00001 0.00001 0.00000 -0.20680 D60 -2.55868 -0.00000 -0.00000 0.00000 -0.00000 -2.55868 D61 2.32188 0.00000 -0.00000 0.00000 -0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21012 0.00000 0.00000 0.00000 0.00001 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00001 -0.02292 D66 2.91626 0.00000 0.00001 0.00000 0.00001 2.91627 D67 -2.83402 -0.00000 -0.00001 0.00000 -0.00001 -2.83403 D68 0.50740 -0.00000 -0.00003 0.00001 -0.00002 0.50738 D69 0.50586 -0.00000 -0.00002 0.00000 -0.00001 0.50584 D70 -2.43591 -0.00000 -0.00003 0.00001 -0.00003 -2.43594 D71 -0.27013 0.00000 0.00002 0.00000 0.00003 -0.27010 D72 2.65664 0.00000 0.00004 -0.00000 0.00004 2.65668 D73 2.74735 0.00000 0.00002 -0.00002 -0.00000 2.74734 D74 -0.25194 -0.00000 -0.00002 -0.00001 -0.00003 -0.25196 D75 -0.11171 0.00000 -0.00003 -0.00006 -0.00009 -0.11180 D76 3.01663 0.00000 -0.00004 -0.00004 -0.00009 3.01654 D77 1.20792 -0.00000 -0.00003 -0.00006 -0.00008 1.20784 D78 -1.94693 -0.00000 -0.00004 -0.00004 -0.00008 -1.94701 D79 -2.72913 0.00000 -0.00003 -0.00005 -0.00008 -2.72922 D80 0.39920 0.00000 -0.00005 -0.00004 -0.00008 0.39912 D81 0.00796 0.00000 0.00002 0.00000 0.00002 0.00798 D82 -3.13931 0.00000 0.00000 -0.00001 -0.00001 -3.13932 D83 -3.13317 -0.00000 0.00006 0.00000 0.00006 -3.13311 D84 0.00274 -0.00000 0.00004 -0.00001 0.00004 0.00278 D85 -3.06557 0.00000 0.00064 -0.00001 0.00063 -3.06493 D86 0.07737 0.00000 0.00063 0.00000 0.00063 0.07800 D87 0.08195 0.00000 0.00066 0.00001 0.00066 0.08261 D88 -3.05830 0.00000 0.00064 0.00001 0.00066 -3.05765 D89 -3.13573 -0.00000 0.00002 0.00001 0.00003 -3.13570 D90 0.01110 0.00000 0.00007 0.00001 0.00008 0.01118 D91 0.00452 -0.00000 0.00003 0.00000 0.00003 0.00456 D92 -3.13183 0.00000 0.00009 -0.00000 0.00008 -3.13174 D93 3.13677 0.00000 -0.00002 -0.00001 -0.00002 3.13675 D94 -0.00376 0.00000 -0.00001 -0.00001 -0.00002 -0.00377 D95 -0.00351 0.00000 -0.00003 -0.00000 -0.00003 -0.00354 D96 3.13915 -0.00000 -0.00002 0.00000 -0.00002 3.13913 D97 -0.00230 -0.00000 -0.00002 0.00000 -0.00002 -0.00232 D98 -3.14139 0.00000 0.00001 -0.00000 0.00001 -3.14138 D99 3.13412 -0.00000 -0.00007 0.00000 -0.00007 3.13405 D100 -0.00497 0.00000 -0.00004 0.00000 -0.00004 -0.00500 D101 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14109 D103 3.13812 -0.00000 -0.00003 0.00000 -0.00003 3.13809 D104 -0.00200 0.00000 -0.00001 -0.00000 -0.00002 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00001 0.00198 D106 -3.14074 -0.00000 0.00001 -0.00000 0.00001 -3.14074 D107 -3.14109 -0.00000 -0.00001 0.00001 -0.00001 -3.14110 D108 -0.00062 -0.00000 -0.00001 0.00000 -0.00001 -0.00063 D109 0.00030 0.00000 0.00001 -0.00000 0.00001 0.00030 D110 3.14081 0.00000 0.00001 -0.00000 0.00000 3.14081 D111 -3.14016 -0.00000 0.00001 0.00000 0.00001 -3.14015 D112 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002004 0.000006 NO RMS Displacement 0.000354 0.000004 NO Predicted change in Energy=-3.626798D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649390 5.299950 7.297990 2 9 0 -1.111991 7.918969 3.843914 3 9 0 3.887994 9.620490 3.884589 4 8 0 3.115863 5.624281 4.903878 5 1 0 3.257170 5.387583 3.965596 6 7 0 5.254059 7.458866 0.949411 7 7 0 4.347836 6.054547 2.457130 8 7 0 4.950360 7.089373 3.081319 9 7 0 2.054752 7.542576 8.479400 10 7 0 -0.391099 9.414560 15.446013 11 6 0 4.553218 6.322041 1.180078 12 6 0 5.482187 7.915839 2.169061 13 6 0 4.939618 7.173878 4.533777 14 6 0 3.540232 6.926827 5.063325 15 6 0 2.419411 8.004962 4.927823 16 6 0 1.063703 7.508203 4.596296 17 6 0 0.116910 8.358445 4.155738 18 6 0 0.344830 9.789827 4.256580 19 6 0 1.632300 10.179300 4.202695 20 6 0 2.658044 9.343999 4.365631 21 6 0 3.076230 7.577525 6.296751 22 6 0 2.297396 6.917381 7.365223 23 6 0 1.011304 5.521752 8.873276 24 6 0 1.324774 6.764743 9.351569 25 6 0 0.953790 7.318425 10.667676 26 6 0 0.291690 6.537806 11.624901 27 6 0 -0.057394 7.072022 12.854825 28 6 0 0.257866 8.405335 13.143960 29 6 0 0.922120 9.194927 12.199205 30 6 0 1.265545 8.649966 10.971019 31 6 0 -0.101650 8.964308 14.419102 32 1 0 4.184423 5.675245 0.397255 33 1 0 6.010500 8.819332 2.436992 34 1 0 0.834947 6.457409 4.724298 35 1 0 -0.487073 10.425595 4.554536 36 1 0 3.703375 8.371773 6.689400 37 1 0 0.448417 4.732498 9.349610 38 1 0 0.048487 5.501954 11.415287 39 1 0 -0.569317 6.464436 13.592372 40 1 0 1.163914 10.226366 12.429889 41 1 0 1.779438 9.252084 10.231392 42 1 0 5.326223 8.148737 4.819784 43 1 0 5.585210 6.391866 4.942437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139564 0.000000 3 F 5.943881 5.281731 0.000000 4 O 2.826217 4.925836 4.195810 0.000000 5 H 3.701011 5.050969 4.280422 0.977940 0.000000 6 N 7.613081 7.008312 3.892817 4.855450 4.168351 7 N 5.593295 5.933713 3.868468 2.772988 1.977338 8 N 5.646127 6.166188 2.860143 2.972137 2.558306 9 N 2.566986 5.626514 5.365705 4.194063 5.144339 10 N 9.353283 11.720289 12.329622 11.738893 12.701433 11 C 6.848776 6.460712 4.317021 4.052105 3.211241 12 C 6.916583 6.803552 2.896605 4.281349 3.817109 13 C 4.688079 6.136207 2.741034 2.421633 2.518792 14 C 3.348991 4.910649 2.960774 1.379180 1.911650 15 C 3.678004 3.695004 2.419713 2.480576 2.911768 16 C 3.538158 2.338472 3.597903 2.802699 3.115462 17 C 4.645065 1.341853 3.985895 4.126630 4.327055 18 C 5.577728 2.406809 3.566660 5.044738 5.286412 19 C 5.778339 3.573366 2.345553 4.841571 5.065271 20 C 5.096120 4.063995 1.349307 3.786239 4.021468 21 C 2.868048 4.865613 3.263617 2.399338 3.203571 22 C 1.743707 5.002670 4.685256 2.898312 3.849534 23 C 1.714023 5.962340 7.068380 4.493973 5.398818 24 C 2.543262 6.132236 6.679316 4.928550 5.885527 25 C 3.989096 7.154847 7.740758 6.384829 7.345175 26 C 4.700829 8.026312 9.074623 7.347287 8.293494 27 C 6.077151 9.111860 10.125508 8.682342 9.635458 28 C 6.764253 9.412965 10.019501 9.154308 10.116571 29 C 6.302513 8.693478 8.838006 8.413311 9.366997 30 C 4.986089 7.548685 7.618179 7.027705 7.980329 31 C 8.197799 10.674648 11.283786 10.585257 11.547746 32 H 7.361208 6.705651 5.273929 4.631854 3.698054 33 H 7.418533 7.315733 2.691175 4.967172 4.657721 34 H 2.937162 2.588783 4.475633 2.434939 2.754509 35 H 6.193808 2.679306 4.498693 6.012969 6.304583 36 H 3.745041 5.611556 3.075768 3.328959 4.064923 37 H 2.444071 6.549897 8.098742 5.260711 6.107850 38 H 4.422198 8.032083 9.402956 7.198764 8.112128 39 H 6.774801 9.871301 11.138642 9.475037 10.415201 40 H 7.130333 9.177297 8.989430 9.034939 9.971950 41 H 4.923528 7.137046 6.698033 6.582506 7.508546 42 H 5.270312 6.515804 2.260343 3.356433 3.554517 43 H 4.715039 6.956385 3.797841 2.586185 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613637 6.142411 0.000000 10 N 15.679414 14.228784 13.668334 7.617101 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411907 12 C 1.322275 2.198668 1.340933 7.190758 14.595175 13 C 3.609400 2.432195 1.454954 4.901666 12.349660 14 C 4.488269 2.864498 2.437874 3.775628 11.377364 15 C 4.915406 3.691513 3.263983 3.600065 10.978081 16 C 5.555293 4.180272 4.192454 4.007725 11.111572 17 C 6.122097 5.108224 5.111473 4.807798 11.350937 18 C 6.361704 5.763193 5.466680 5.079978 11.219886 19 C 5.576895 5.237817 4.670616 5.041922 11.449506 20 C 4.686532 4.161523 3.462298 4.531244 11.492481 21 C 5.775038 4.321936 3.753619 2.410103 9.955204 22 C 7.085034 5.388707 5.041789 1.300436 8.874857 23 C 9.194619 7.251431 7.177769 2.308171 7.766696 24 C 9.301470 7.561519 7.250261 1.377886 6.863527 25 C 10.628110 8.973851 8.577753 2.459861 5.388415 26 C 11.808452 10.036628 9.746806 3.743279 4.831440 27 C 13.042241 11.338138 10.981772 4.881284 3.509003 28 C 13.212296 11.681712 11.180698 5.072601 2.595986 29 C 12.179387 10.793773 10.188028 4.224934 3.509209 30 C 10.851709 9.419290 8.846506 2.838543 4.832665 31 C 14.573351 13.090203 12.553227 6.476995 1.158039 32 H 2.151814 2.100871 3.128997 8.564081 16.167344 33 H 2.153130 3.226282 2.128805 7.334080 14.511010 34 H 5.897562 4.200326 4.476090 4.094667 11.189419 35 H 7.399933 6.847008 6.547246 5.493381 10.938724 36 H 6.015438 4.867954 4.027129 2.570918 9.722674 37 H 10.054383 8.028672 8.069314 3.351734 7.732569 38 H 11.851668 9.951801 9.798127 4.099839 5.634579 39 H 13.955108 12.179491 11.888634 5.847274 3.488694 40 H 12.497588 11.269310 10.562843 4.858260 3.489141 41 H 10.071931 8.789770 8.115147 2.463269 5.650656 42 H 3.932037 3.305300 2.070214 4.945982 12.132882 43 H 4.146373 2.796718 2.086459 5.128194 12.457049 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058511 3.622996 1.516488 0.000000 15 C 4.629358 4.123022 2.682799 1.561081 0.000000 16 C 5.025359 5.057730 3.890809 2.586369 1.481426 17 C 5.716846 5.738378 4.980423 3.819996 2.454094 18 C 6.261065 5.853375 5.294535 4.365570 2.817836 19 C 5.704947 4.907194 4.481130 3.867747 2.423448 20 C 4.782433 3.852317 3.153296 2.666037 1.471743 21 C 5.471570 4.789667 2.596771 1.469709 1.577363 22 C 6.610536 6.175752 3.881265 2.616002 2.671822 23 C 8.507110 8.406363 6.082140 4.783873 4.869876 24 C 8.797278 8.378396 6.037019 4.829447 4.722912 25 C 10.196234 9.648303 7.316587 6.184803 5.963664 26 C 11.282797 10.874427 8.502463 7.332029 7.178481 27 C 12.574575 12.065842 9.706716 8.583209 8.357170 28 C 12.881174 12.164767 9.877780 8.846275 8.505144 29 C 11.952385 11.092072 8.887278 7.932186 7.518702 30 C 10.587283 9.787414 7.557495 6.560812 6.186085 31 C 14.280096 13.503408 11.240093 10.244277 9.867141 32 H 1.080355 3.137475 4.463971 4.873771 5.391558 33 H 3.152771 1.080371 2.872423 4.072030 4.445600 34 H 5.138615 5.500281 4.171085 2.766560 2.224155 35 H 7.323296 6.900829 6.326379 5.359051 3.800850 36 H 5.939383 4.879090 2.758616 2.181423 2.210490 37 H 9.279941 9.329137 7.023067 5.722468 5.843461 38 H 11.212701 10.992936 8.606607 7.387149 7.346667 39 H 13.428540 13.008432 10.625903 9.478757 9.294090 40 H 12.381009 11.369723 9.269423 8.414280 7.924134 41 H 9.909858 8.972017 6.838749 5.934318 5.485683 42 H 4.145095 2.665502 1.087020 2.177646 2.912370 43 H 3.901952 3.166184 1.093314 2.117247 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416195 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442391 2.733629 2.358307 1.332827 0.000000 21 C 2.635644 3.735150 4.064127 3.638577 2.650384 22 C 3.088369 4.139079 4.661236 4.591737 3.875060 23 C 4.716067 5.576910 6.322541 6.625157 6.135159 24 C 4.820115 5.567358 6.005858 6.185844 5.769726 25 C 6.075340 6.647357 6.897885 7.102180 6.835437 26 C 7.137154 7.689842 8.054230 8.375372 8.134578 27 C 8.345682 8.795418 9.026520 9.347170 9.197928 28 C 8.632310 8.989449 8.994993 9.218581 9.148825 29 C 7.789051 8.126833 7.985766 8.088109 8.024994 30 C 6.479310 6.917542 6.872458 6.948639 6.786154 31 C 9.998291 10.283554 10.205767 10.433492 10.432275 32 H 5.543516 6.153895 6.823976 6.425046 5.615835 33 H 5.554498 6.156371 6.029310 4.912826 3.903061 34 H 1.082996 2.110160 3.400586 3.841915 3.432888 35 H 3.304214 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391167 4.382843 3.706779 2.727241 37 H 5.538692 6.343003 7.178180 7.586828 7.140619 38 H 7.180135 7.801620 8.349896 8.741139 8.442082 39 H 9.202477 9.649260 9.952432 10.335055 10.190215 40 H 8.292384 8.546748 8.225839 8.240650 8.248833 41 H 5.942029 6.362087 6.168115 6.101357 5.931909 42 H 4.316168 5.255651 5.274907 4.260170 2.958730 43 H 4.670123 5.864182 6.283162 5.524253 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475239 0.000000 26 C 6.101137 4.723536 3.020207 2.507350 1.401436 27 C 7.285840 5.975339 4.404337 3.778573 2.422153 28 C 7.450686 6.306147 5.207827 4.267559 2.792430 29 C 6.488077 5.517788 4.956004 3.765229 2.422363 30 C 5.126158 4.131384 3.775034 2.485998 1.400789 31 C 8.831460 7.726742 6.621635 5.705494 4.230376 32 H 6.296889 7.325050 9.051805 9.462787 10.891216 33 H 5.004974 6.456936 8.791572 8.601670 9.775848 34 H 2.958144 3.053656 4.256826 4.663263 6.006598 35 H 4.883027 5.287797 6.704053 6.300488 7.007217 36 H 1.085502 2.132784 4.487670 3.915026 4.949388 37 H 4.931484 3.482848 1.080120 2.213149 2.946136 38 H 6.298781 4.843970 2.718314 2.735412 2.162883 39 H 8.231347 6.870268 5.065262 4.654264 3.406317 40 H 6.949007 6.155080 5.899676 4.635166 3.406709 41 H 4.468469 3.732833 4.043499 2.677251 2.147342 42 H 2.751396 4.143584 6.476911 6.201943 7.348839 43 H 3.087868 4.117740 6.093374 6.142540 7.422057 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407682 1.386854 0.000000 31 C 3.721585 2.455538 1.437947 2.455450 3.722541 32 H 11.914589 13.233860 13.614321 12.740361 11.365443 33 H 11.060191 12.182104 12.161552 11.015148 9.765905 34 H 6.922421 8.202407 8.661301 7.960894 6.634322 35 H 8.106260 8.962470 8.855201 7.870282 6.884460 36 H 6.273930 7.337929 7.316693 6.226629 4.934842 37 H 2.908719 4.244496 5.284234 5.315812 4.317779 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874887 40 H 3.874824 3.409112 2.155685 1.084226 2.150272 41 H 3.394491 3.874148 3.393408 2.147219 1.083366 42 H 8.616916 9.731625 9.749153 8.657164 7.387694 43 H 8.526311 9.742047 9.984970 9.069853 7.752569 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451779 4.168977 0.000000 34 H 10.057384 5.527574 6.131623 0.000000 35 H 9.979658 7.853133 7.020152 4.186055 0.000000 36 H 8.635833 6.862490 4.858612 3.969167 5.131831 37 H 6.626503 9.746342 9.768484 4.951589 7.501949 38 H 4.586213 11.770006 11.276541 6.804465 8.461618 39 H 2.674240 14.047490 13.163663 8.978571 9.868132 40 H 2.674212 13.214404 11.194960 8.584252 8.049014 41 H 4.599807 10.737224 8.879292 6.247427 6.224218 42 H 11.057752 5.194289 2.568196 4.800132 6.248908 43 H 11.347468 4.809827 3.514359 4.755721 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627826 2.240318 0.000000 39 H 8.339355 4.694296 2.459218 0.000000 40 H 6.545349 6.338978 4.959200 4.302043 0.000000 41 H 4.125795 4.793309 4.296659 4.958207 2.482234 42 H 2.485728 7.482179 8.852153 10.702923 8.919364 43 H 3.242409 6.968739 8.564172 10.616254 9.503325 41 42 43 41 H 0.000000 42 H 6.563730 0.000000 43 H 7.116024 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637801 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425766948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000509 0.000364 -0.000242 Rot= 1.000000 -0.000007 0.000003 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2259 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3274 2676. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 -0.000000066 -0.000001223 2 9 0.000000681 0.000001603 -0.000000039 3 9 0.000000652 0.000001373 0.000000892 4 8 0.000000247 0.000000335 -0.000000512 5 1 0.000000183 0.000001275 -0.000001093 6 7 0.000000490 0.000002403 0.000000704 7 7 0.000000469 0.000001828 -0.000000934 8 7 0.000000233 0.000001804 0.000000457 9 7 -0.000000348 -0.000000387 -0.000000346 10 7 -0.000000676 -0.000003748 0.000000517 11 6 0.000000132 0.000002248 -0.000000557 12 6 0.000000459 0.000002137 0.000000037 13 6 0.000000438 0.000000832 -0.000000217 14 6 -0.000000417 0.000001109 -0.000000304 15 6 0.000000266 0.000000611 0.000000272 16 6 0.000000151 0.000001239 -0.000000186 17 6 -0.000000279 0.000000974 0.000000038 18 6 0.000000323 0.000001281 0.000000817 19 6 0.000000164 0.000000728 0.000000962 20 6 0.000000072 0.000001636 0.000001002 21 6 0.000000029 0.000000239 0.000000095 22 6 0.000000105 -0.000000140 -0.000000142 23 6 -0.000000175 -0.000000807 -0.000000473 24 6 -0.000000159 -0.000001339 -0.000000521 25 6 -0.000000453 -0.000001729 -0.000000067 26 6 -0.000000304 -0.000002107 -0.000000509 27 6 -0.000000291 -0.000002109 -0.000000205 28 6 -0.000000634 -0.000002854 0.000000395 29 6 -0.000000471 -0.000002466 0.000000537 30 6 -0.000000374 -0.000001487 0.000000468 31 6 -0.000000293 -0.000003155 0.000000107 32 1 0.000000439 0.000002717 -0.000000714 33 1 0.000000377 0.000001883 0.000000921 34 1 0.000000113 0.000001034 -0.000000513 35 1 0.000000257 0.000001025 0.000001114 36 1 0.000000100 0.000000137 0.000000569 37 1 -0.000000468 -0.000000931 -0.000001046 38 1 -0.000000359 -0.000002125 -0.000001497 39 1 -0.000000587 -0.000002799 -0.000000781 40 1 -0.000000289 -0.000002414 0.000001077 41 1 -0.000000072 -0.000001382 0.000000577 42 1 0.000000239 0.000000818 0.000000530 43 1 0.000000024 0.000000774 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003748 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000709 RMS 0.000000155 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 135 136 137 156 157 164 167 168 DE= -3.38D-10 DEPred=-3.63D-10 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.34D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00018 0.00202 0.00261 0.00286 0.00775 Eigenvalues --- 0.00895 0.01157 0.01477 0.01590 0.01705 Eigenvalues --- 0.01824 0.01851 0.01901 0.01993 0.02001 Eigenvalues --- 0.02082 0.02097 0.02127 0.02140 0.02161 Eigenvalues --- 0.02184 0.02203 0.02222 0.02282 0.02322 Eigenvalues --- 0.02463 0.02527 0.02580 0.02743 0.03166 Eigenvalues --- 0.03465 0.03550 0.03834 0.05117 0.05246 Eigenvalues --- 0.05532 0.05686 0.06241 0.06686 0.07141 Eigenvalues --- 0.07366 0.08337 0.08957 0.09919 0.11276 Eigenvalues --- 0.11846 0.12882 0.13536 0.13954 0.14745 Eigenvalues --- 0.15373 0.15496 0.15863 0.15971 0.15984 Eigenvalues --- 0.16202 0.17239 0.17966 0.18581 0.20688 Eigenvalues --- 0.20857 0.21599 0.22380 0.22722 0.23018 Eigenvalues --- 0.23207 0.23786 0.23975 0.24271 0.24602 Eigenvalues --- 0.25236 0.25562 0.26543 0.27377 0.28234 Eigenvalues --- 0.29242 0.29812 0.30350 0.31585 0.32199 Eigenvalues --- 0.32866 0.33332 0.34384 0.34467 0.34777 Eigenvalues --- 0.34934 0.35128 0.35287 0.35408 0.35445 Eigenvalues --- 0.35517 0.35519 0.35727 0.35876 0.35954 Eigenvalues --- 0.36100 0.36674 0.37901 0.41196 0.42453 Eigenvalues --- 0.42652 0.43833 0.45672 0.45815 0.46207 Eigenvalues --- 0.46636 0.47689 0.47945 0.48522 0.49569 Eigenvalues --- 0.50433 0.51414 0.52553 0.53086 0.53392 Eigenvalues --- 0.54815 0.54985 0.56493 0.59450 0.60039 Eigenvalues --- 0.63007 0.69330 1.29245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.49295920D-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: 0.76104 0.23896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007948 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 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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-0.00001 3.06602 D55 -2.48518 -0.00000 0.00000 -0.00000 -0.00000 -2.48518 D56 0.51966 -0.00000 -0.00000 -0.00000 -0.00001 0.51966 D57 1.22832 0.00000 0.00000 -0.00001 -0.00000 1.22831 D58 -2.05002 -0.00000 -0.00000 -0.00000 -0.00001 -2.05003 D59 -0.20680 -0.00000 -0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 0.00000 0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 -0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91627 -0.00000 -0.00000 -0.00000 -0.00001 2.91626 D67 -2.83403 0.00000 0.00000 -0.00000 0.00000 -2.83403 D68 0.50738 0.00000 0.00001 -0.00000 0.00000 0.50738 D69 0.50584 0.00000 0.00000 -0.00000 0.00000 0.50585 D70 -2.43594 0.00000 0.00001 0.00000 0.00001 -2.43593 D71 -0.27010 -0.00000 -0.00001 0.00000 -0.00001 -0.27011 D72 2.65668 -0.00000 -0.00001 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0.01116 D91 0.00456 0.00000 -0.00001 0.00000 -0.00001 0.00455 D92 -3.13174 -0.00000 -0.00002 0.00000 -0.00002 -3.13176 D93 3.13675 0.00000 0.00001 0.00000 0.00001 3.13676 D94 -0.00377 -0.00000 0.00000 0.00000 0.00001 -0.00377 D95 -0.00354 0.00000 0.00001 0.00000 0.00001 -0.00353 D96 3.13913 -0.00000 0.00001 -0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13405 0.00000 0.00002 -0.00000 0.00002 3.13407 D100 -0.00500 -0.00000 0.00001 -0.00000 0.00001 -0.00500 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D103 3.13809 0.00000 0.00001 0.00000 0.00001 3.13810 D104 -0.00201 0.00000 0.00000 0.00000 0.00001 -0.00201 D105 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-3.530232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649476 5.299922 7.298024 2 9 0 -1.112001 7.918909 3.843948 3 9 0 3.887964 9.620500 3.884580 4 8 0 3.115891 5.624281 4.903883 5 1 0 3.257191 5.387584 3.965599 6 7 0 5.254032 7.458888 0.949396 7 7 0 4.347841 6.054558 2.457122 8 7 0 4.950353 7.089394 3.081306 9 7 0 2.054753 7.542584 8.479395 10 7 0 -0.391130 9.414575 15.445995 11 6 0 4.553209 6.322054 1.180068 12 6 0 5.482161 7.915867 2.169043 13 6 0 4.939621 7.173900 4.533764 14 6 0 3.540242 6.926834 5.063323 15 6 0 2.419408 8.004955 4.927830 16 6 0 1.063703 7.508177 4.596316 17 6 0 0.116895 8.358403 4.155759 18 6 0 0.344798 9.789788 4.256592 19 6 0 1.632261 10.179276 4.202693 20 6 0 2.658019 9.343994 4.365630 21 6 0 3.076243 7.577529 6.296752 22 6 0 2.297424 6.917378 7.365231 23 6 0 1.011377 5.521728 8.873305 24 6 0 1.324799 6.764741 9.351575 25 6 0 0.953795 7.318430 10.667674 26 6 0 0.291562 6.537854 11.624842 27 6 0 -0.057529 7.072074 12.854762 28 6 0 0.257853 8.405346 13.143949 29 6 0 0.922235 9.194895 12.199248 30 6 0 1.265667 8.649932 10.971065 31 6 0 -0.101671 8.964323 14.419087 32 1 0 4.184418 5.675250 0.397249 33 1 0 6.010463 8.819368 2.436971 34 1 0 0.834961 6.457382 4.724331 35 1 0 -0.487110 10.425546 4.554555 36 1 0 3.703381 8.371785 6.689395 37 1 0 0.448527 4.732458 9.349657 38 1 0 0.048251 5.502037 11.415180 39 1 0 -0.569557 6.464522 13.592265 40 1 0 1.164122 10.226304 12.429972 41 1 0 1.779660 9.252017 10.231479 42 1 0 5.326219 8.148763 4.819768 43 1 0 5.585224 6.391894 4.942420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139600 0.000000 3 F 5.943889 5.281735 0.000000 4 O 2.826215 4.925835 4.195813 0.000000 5 H 3.701012 5.050965 4.280423 0.977941 0.000000 6 N 7.613083 7.008311 3.892815 4.855451 4.168352 7 N 5.593298 5.933714 3.868471 2.772991 1.977340 8 N 5.646123 6.166186 2.860142 2.972137 2.558306 9 N 2.566986 5.626484 5.365699 4.194065 5.144340 10 N 9.353281 11.720246 12.329613 11.738894 12.701432 11 C 6.848781 6.460713 4.317022 4.052107 3.211243 12 C 6.916581 6.803550 2.896602 4.281349 3.817109 13 C 4.688068 6.136206 2.741035 2.421632 2.518791 14 C 3.348989 4.910647 2.960774 1.379181 1.911650 15 C 3.678018 3.695004 2.419714 2.480578 2.911769 16 C 3.538184 2.338472 3.597906 2.802701 3.115463 17 C 4.645098 1.341852 3.985899 4.126631 4.327053 18 C 5.577759 2.406809 3.566663 5.044739 5.286409 19 C 5.778362 3.573365 2.345554 4.841570 5.065267 20 C 5.096136 4.063997 1.349307 3.786242 4.021469 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002668 4.685256 2.898313 3.849535 23 C 1.714024 5.962352 7.068384 4.493974 5.398819 24 C 2.543262 6.132215 6.679312 4.928552 5.885528 25 C 3.989095 7.154811 7.740752 6.384832 7.345175 26 C 4.700825 8.026183 9.074606 7.347294 8.293496 27 C 6.077148 9.111741 10.125491 8.682348 9.635460 28 C 6.764252 9.412924 10.019492 9.154309 10.116571 29 C 6.302514 8.693520 8.838008 8.413308 9.366996 30 C 4.986091 7.548742 7.618183 7.027701 7.980328 31 C 8.197797 10.674606 11.283775 10.585258 11.547745 32 H 7.361216 6.705654 5.273932 4.631858 3.698058 33 H 7.418527 7.315730 2.691168 4.967171 4.657720 34 H 2.937182 2.588783 4.475637 2.434940 2.754513 35 H 6.193839 2.679306 4.498694 6.012969 6.304580 36 H 3.745036 5.611557 3.075768 3.328961 4.064924 37 H 2.444073 6.549927 8.098750 5.260711 6.107852 38 H 4.422188 8.031875 9.402929 7.198773 8.112130 39 H 6.774796 9.871128 11.138619 9.475046 10.415205 40 H 7.130336 9.177397 8.989440 9.034934 9.971948 41 H 4.923531 7.137187 6.698049 6.582497 7.508542 42 H 5.270302 6.515807 2.260346 3.356432 3.554517 43 H 4.715017 6.956381 3.797843 2.586179 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613641 6.142413 0.000000 10 N 15.679411 14.228787 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411906 12 C 1.322275 2.198669 1.340933 7.190758 14.595175 13 C 3.609399 2.432195 1.454953 4.901673 12.349669 14 C 4.488268 2.864501 2.437874 3.775629 11.377364 15 C 4.915407 3.691517 3.263983 3.600052 10.978066 16 C 5.555296 4.180277 4.192455 4.007701 11.111545 17 C 6.122096 5.108225 5.111472 4.807773 11.350904 18 C 6.361699 5.763193 5.466677 5.079955 11.219854 19 C 5.576887 5.237813 4.670611 5.041907 11.449485 20 C 4.686530 4.161525 3.462297 4.531232 11.492466 21 C 5.775037 4.321939 3.753619 2.410102 9.955203 22 C 7.085034 5.388710 5.041789 1.300436 8.874855 23 C 9.194620 7.251434 7.177768 2.308172 7.766694 24 C 9.301469 7.561522 7.250263 1.377887 6.863526 25 C 10.628108 8.973855 8.577756 2.459861 5.388414 26 C 11.808453 10.036636 9.746822 3.743282 4.831439 27 C 13.042241 11.338145 10.981786 4.881286 3.509001 28 C 13.212293 11.681715 11.180700 5.072600 2.595985 29 C 12.179382 10.793772 10.188019 4.224930 3.509210 30 C 10.851704 9.419288 8.846495 2.838537 4.832665 31 C 14.573347 13.090206 12.553229 6.476993 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167342 33 H 2.153131 3.226282 2.128805 7.334079 14.511009 34 H 5.897570 4.200336 4.476094 4.094638 11.189386 35 H 7.399929 6.847008 6.547242 5.493351 10.938681 36 H 6.015437 4.867957 4.027129 2.570924 9.722678 37 H 10.054386 8.028675 8.069312 3.351735 7.732566 38 H 11.851669 9.951811 9.798151 4.099843 5.634579 39 H 13.955109 12.179502 11.888655 5.847278 3.488690 40 H 12.497583 11.269306 10.562826 4.858254 3.489141 41 H 10.071924 8.789763 8.115122 2.463257 5.650657 42 H 3.932037 3.305301 2.070214 4.945990 12.132892 43 H 4.146372 2.796715 2.086459 5.128207 12.457066 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622995 1.516489 0.000000 15 C 4.629361 4.123021 2.682800 1.561080 0.000000 16 C 5.025364 5.057730 3.890809 2.586368 1.481426 17 C 5.716846 5.738376 4.980424 3.819995 2.454095 18 C 6.261063 5.853370 5.294535 4.365568 2.817836 19 C 5.704942 4.907187 4.481129 3.867745 2.423447 20 C 4.782433 3.852313 3.153297 2.666037 1.471744 21 C 5.471572 4.789665 2.596771 1.469709 1.577363 22 C 6.610538 6.175751 3.881265 2.616002 2.671821 23 C 8.507114 8.406363 6.082137 4.783873 4.869880 24 C 8.797280 8.378396 6.037024 4.829448 4.722903 25 C 10.196235 9.648303 7.316594 6.184804 5.963652 26 C 11.282797 10.874437 8.502494 7.332036 7.178445 27 C 12.574574 12.065851 9.706745 8.583215 8.357137 28 C 12.881173 12.164766 9.877788 8.846275 8.505130 29 C 11.952385 11.092062 8.887264 7.932180 7.518710 30 C 10.587283 9.787403 7.557477 6.560806 6.186097 31 C 14.280095 13.503407 11.240100 10.244277 9.867126 32 H 1.080356 3.137476 4.463971 4.873774 5.391563 33 H 3.152772 1.080372 2.872422 4.072027 4.445597 34 H 5.138627 5.500286 4.171085 2.766558 2.224155 35 H 7.323294 6.900823 6.326377 5.359048 3.800848 36 H 5.939385 4.879088 2.758617 2.181424 2.210489 37 H 9.279947 9.329136 7.023062 5.722468 5.843471 38 H 11.212697 10.992952 8.606656 7.387160 7.346610 39 H 13.428539 13.008447 10.625945 9.478767 9.294045 40 H 12.381010 11.369707 9.269394 8.414271 7.924157 41 H 9.909859 8.971995 6.838705 5.934304 5.485721 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166186 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064129 3.638579 2.650385 22 C 3.088366 4.139079 4.661237 4.591739 3.875061 23 C 4.716074 5.576922 6.322555 6.625169 6.135167 24 C 4.820099 5.567342 6.005845 6.185836 5.769720 25 C 6.075316 6.647329 6.897859 7.102164 6.835426 26 C 7.137080 7.689741 8.054131 8.375304 8.134537 27 C 8.345614 8.795324 9.026426 9.347106 9.197890 28 C 8.632284 8.989417 8.994963 9.218562 9.148810 29 C 7.789069 8.126869 7.985807 8.088141 8.025007 30 C 6.479338 6.917591 6.872512 6.948679 6.786172 31 C 9.998264 10.283521 10.205735 10.433472 10.432259 32 H 5.543523 6.153897 6.823975 6.425042 5.615837 33 H 5.554496 6.156368 6.029303 4.912817 3.903055 34 H 1.082996 2.110160 3.400584 3.841912 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477743 4.391170 4.382847 3.706784 2.727243 37 H 5.538710 6.343030 7.178207 7.586850 7.140633 38 H 7.180017 7.801457 8.349739 8.741031 8.442018 39 H 9.202383 9.649126 9.952298 10.334963 10.190161 40 H 8.292434 8.546832 8.225934 8.240721 8.248867 41 H 5.942107 6.362210 6.168250 6.101459 5.931961 42 H 4.316170 5.255656 5.274912 4.260175 2.958734 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101141 4.723537 3.020199 2.507349 1.401436 27 C 7.285843 5.975340 4.404331 3.778572 2.422153 28 C 7.450685 6.306146 5.207825 4.267559 2.792429 29 C 6.488072 5.517785 4.956006 3.765229 2.422362 30 C 5.126152 4.131380 3.775039 2.485999 1.400789 31 C 8.831458 7.726741 6.621633 5.705493 4.230375 32 H 6.296892 7.325053 9.051811 9.462789 10.891217 33 H 5.004970 6.456933 8.791569 8.601668 9.775847 34 H 2.958138 3.053645 4.256824 4.663238 6.006567 35 H 4.883026 5.287795 6.704066 6.300469 7.007182 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946135 38 H 6.298786 4.843971 2.718295 2.735409 2.162882 39 H 8.231352 6.870270 5.065254 4.654263 3.406317 40 H 6.949000 6.155076 5.899681 4.635166 3.406709 41 H 4.468458 3.732827 4.043507 2.677251 2.147342 42 H 2.751397 4.143585 6.476908 6.201948 7.348847 43 H 3.087868 4.117739 6.093367 6.142547 7.422071 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914582 13.233854 13.614320 12.740366 11.365449 33 H 11.060204 12.182116 12.161551 11.015132 9.765888 34 H 6.922341 8.202334 8.661268 7.960903 6.634340 35 H 8.106136 8.962352 8.855160 7.870329 6.884521 36 H 6.273950 7.337946 7.316697 6.226617 4.934826 37 H 2.908704 4.244485 5.284232 5.315817 4.317787 38 H 1.084470 2.132745 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616951 9.731657 9.749162 8.657147 7.387673 43 H 8.526367 9.742098 9.984986 9.069831 7.752540 31 32 33 34 35 31 C 0.000000 32 H 15.026660 0.000000 33 H 13.451777 4.168979 0.000000 34 H 10.057351 5.527589 6.131624 0.000000 35 H 9.979615 7.853132 7.020145 4.186051 0.000000 36 H 8.635835 6.862493 4.858608 3.969162 5.131832 37 H 6.626501 9.746351 9.768480 4.951599 7.501978 38 H 4.586214 11.769991 11.276564 6.804340 8.461426 39 H 2.674239 14.047480 13.163683 8.978472 9.867963 40 H 2.674211 13.214413 11.194935 8.584289 8.049128 41 H 4.599807 10.737235 8.879259 6.247489 6.224378 42 H 11.057760 5.194290 2.568195 4.800133 6.248911 43 H 11.347483 4.809825 3.514361 4.755717 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627856 2.240281 0.000000 39 H 8.339380 4.694280 2.459220 0.000000 40 H 6.545326 6.338987 4.959200 4.302042 0.000000 41 H 4.125757 4.793322 4.296658 4.958208 2.482235 42 H 2.485729 7.482173 8.852207 10.702969 8.919329 43 H 3.242410 6.968724 8.564259 10.616328 9.503277 41 42 43 41 H 0.000000 42 H 6.563679 0.000000 43 H 7.115952 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426859774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000130 -0.000089 0.000059 Rot= 1.000000 0.000002 -0.000001 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1904 11. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 -0.000000232 -0.000000999 2 9 0.000000167 0.000001378 -0.000000136 3 9 0.000000279 0.000001239 0.000001020 4 8 0.000000066 0.000001005 -0.000000825 5 1 0.000000167 0.000001254 -0.000000837 6 7 0.000000453 0.000002548 0.000000053 7 7 0.000000290 0.000001922 -0.000000406 8 7 0.000000300 0.000001586 -0.000000083 9 7 -0.000000109 -0.000000778 0.000000076 10 7 -0.000000578 -0.000003598 0.000000671 11 6 0.000000473 0.000002472 -0.000000363 12 6 0.000000355 0.000001896 0.000000432 13 6 0.000000148 0.000000970 0.000000092 14 6 0.000000241 0.000000715 -0.000000068 15 6 0.000000157 0.000000883 0.000000133 16 6 0.000000174 0.000000967 -0.000000061 17 6 0.000000284 0.000001328 0.000000197 18 6 0.000000303 0.000001195 0.000000868 19 6 0.000000250 0.000001311 0.000001069 20 6 0.000000167 0.000000911 0.000000774 21 6 0.000000126 0.000000240 0.000000050 22 6 -0.000000140 -0.000000206 -0.000000312 23 6 -0.000000227 -0.000000813 -0.000001141 24 6 -0.000000183 -0.000000948 -0.000000358 25 6 -0.000000229 -0.000001589 -0.000000250 26 6 -0.000000447 -0.000001963 -0.000000608 27 6 -0.000000523 -0.000002672 -0.000000439 28 6 -0.000000390 -0.000002591 0.000000189 29 6 -0.000000314 -0.000002199 0.000000598 30 6 -0.000000250 -0.000001783 0.000000389 31 6 -0.000000645 -0.000003232 0.000000409 32 1 0.000000464 0.000002791 -0.000000662 33 1 0.000000351 0.000001807 0.000000801 34 1 0.000000155 0.000000939 -0.000000603 35 1 0.000000247 0.000001090 0.000000993 36 1 0.000000033 0.000000028 0.000000411 37 1 -0.000000196 -0.000001005 -0.000001458 38 1 -0.000000401 -0.000001833 -0.000000935 39 1 -0.000000516 -0.000002839 -0.000000672 40 1 -0.000000387 -0.000002346 0.000001060 41 1 -0.000000278 -0.000001442 0.000000732 42 1 0.000000136 0.000000825 0.000000463 43 1 0.000000144 0.000000765 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001070 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 0.000000048 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 169 DE= -1.00D-11 DEPred=-3.53D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 3.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00011 0.00202 0.00257 0.00275 0.00764 Eigenvalues --- 0.00917 0.01180 0.01434 0.01602 0.01705 Eigenvalues --- 0.01807 0.01836 0.01882 0.01992 0.02019 Eigenvalues --- 0.02089 0.02097 0.02127 0.02134 0.02155 Eigenvalues --- 0.02171 0.02203 0.02220 0.02274 0.02328 Eigenvalues --- 0.02485 0.02500 0.02552 0.02734 0.03169 Eigenvalues --- 0.03402 0.03548 0.03795 0.05077 0.05256 Eigenvalues --- 0.05497 0.05638 0.06238 0.06731 0.07155 Eigenvalues --- 0.07292 0.08491 0.08953 0.10089 0.11421 Eigenvalues --- 0.12036 0.12840 0.13904 0.13953 0.14695 Eigenvalues --- 0.15381 0.15473 0.15841 0.15964 0.15985 Eigenvalues --- 0.16197 0.17225 0.17891 0.18564 0.20701 Eigenvalues --- 0.20794 0.21660 0.22471 0.22730 0.23018 Eigenvalues --- 0.23154 0.23745 0.24024 0.24309 0.24603 Eigenvalues --- 0.25197 0.25584 0.26075 0.27523 0.28259 Eigenvalues --- 0.29615 0.30238 0.30350 0.31689 0.32203 Eigenvalues --- 0.32677 0.33472 0.34275 0.34616 0.34832 Eigenvalues --- 0.34872 0.35087 0.35312 0.35377 0.35419 Eigenvalues --- 0.35506 0.35560 0.35721 0.35844 0.35922 Eigenvalues --- 0.36119 0.36829 0.37584 0.40405 0.42563 Eigenvalues --- 0.42582 0.43748 0.45317 0.45853 0.46108 Eigenvalues --- 0.46433 0.47548 0.48055 0.48858 0.49635 Eigenvalues --- 0.50721 0.51537 0.52307 0.52904 0.53293 Eigenvalues --- 0.54736 0.55987 0.57443 0.59655 0.60453 Eigenvalues --- 0.62825 0.68247 1.29109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.43117206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49277 0.50723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 0.00000 -0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 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1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27350 0.00000 0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 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0.00000 -0.00000 0.00000 3.06602 D55 -2.48518 0.00000 0.00000 -0.00000 0.00000 -2.48518 D56 0.51966 0.00000 0.00000 -0.00000 0.00000 0.51966 D57 1.22831 -0.00000 0.00000 -0.00000 0.00000 1.22831 D58 -2.05003 0.00000 0.00000 -0.00000 0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 -0.00000 0.00000 -0.20680 D60 -2.55868 -0.00000 0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 0.00000 -0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 0.00000 0.00000 -0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00000 -0.00000 0.00000 2.91626 D67 -2.83403 0.00000 -0.00000 0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 0.00000 -0.00000 0.50738 D69 0.50585 0.00000 -0.00000 0.00000 -0.00000 0.50585 D70 -2.43593 -0.00000 -0.00000 0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 -0.00000 0.00000 -0.27011 D72 2.65667 0.00000 0.00001 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0.01117 D91 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D92 -3.13176 0.00000 0.00001 -0.00000 0.00001 -3.13175 D93 3.13676 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00001 0.00000 -0.00001 3.13406 D100 -0.00500 0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.206300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649445 5.299932 7.298013 2 9 0 -1.111996 7.918947 3.843939 3 9 0 3.887984 9.620493 3.884585 4 8 0 3.115874 5.624280 4.903880 5 1 0 3.257174 5.387583 3.965595 6 7 0 5.254042 7.458877 0.949401 7 7 0 4.347832 6.054552 2.457121 8 7 0 4.950354 7.089381 3.081309 9 7 0 2.054754 7.542582 8.479396 10 7 0 -0.391130 9.414568 15.445998 11 6 0 4.553207 6.322049 1.180069 12 6 0 5.482173 7.915850 2.169050 13 6 0 4.939619 7.173884 4.533767 14 6 0 3.540236 6.926829 5.063323 15 6 0 2.419412 8.004959 4.927830 16 6 0 1.063704 7.508194 4.596311 17 6 0 0.116904 8.358430 4.155755 18 6 0 0.344819 9.789813 4.256591 19 6 0 1.632286 10.179289 4.202696 20 6 0 2.658036 9.343997 4.365633 21 6 0 3.076241 7.577525 6.296752 22 6 0 2.297415 6.917378 7.365228 23 6 0 1.011350 5.521738 8.873295 24 6 0 1.324791 6.764742 9.351573 25 6 0 0.953793 7.318428 10.667675 26 6 0 0.291634 6.537827 11.624873 27 6 0 -0.057458 7.072045 12.854793 28 6 0 0.257853 8.405341 13.143951 29 6 0 0.922165 9.194915 12.199221 30 6 0 1.265597 8.649953 10.971038 31 6 0 -0.101671 8.964316 14.419090 32 1 0 4.184411 5.675251 0.397247 33 1 0 6.010484 8.819345 2.436980 34 1 0 0.834952 6.457401 4.724323 35 1 0 -0.487085 10.425578 4.554554 36 1 0 3.703385 8.371776 6.689398 37 1 0 0.448484 4.732476 9.349641 38 1 0 0.048385 5.501991 11.415235 39 1 0 -0.569429 6.464474 13.592319 40 1 0 1.163998 10.226340 12.429924 41 1 0 1.779535 9.252057 10.231430 42 1 0 5.326225 8.148743 4.819774 43 1 0 5.585214 6.391872 4.942423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139593 0.000000 3 F 5.943887 5.281734 0.000000 4 O 2.826215 4.925835 4.195812 0.000000 5 H 3.701011 5.050965 4.280422 0.977941 0.000000 6 N 7.613083 7.008313 3.892815 4.855451 4.168353 7 N 5.593297 5.933713 3.868468 2.772991 1.977341 8 N 5.646124 6.166188 2.860142 2.972137 2.558307 9 N 2.566987 5.626492 5.365701 4.194065 5.144340 10 N 9.353280 11.720252 12.329619 11.738894 12.701432 11 C 6.848781 6.460713 4.317020 4.052107 3.211244 12 C 6.916581 6.803553 2.896603 4.281350 3.817110 13 C 4.688070 6.136206 2.741034 2.421632 2.518792 14 C 3.348989 4.910647 2.960774 1.379180 1.911650 15 C 3.678014 3.695004 2.419714 2.480578 2.911769 16 C 3.538178 2.338472 3.597905 2.802701 3.115462 17 C 4.645091 1.341853 3.985898 4.126631 4.327053 18 C 5.577752 2.406809 3.566662 5.044739 5.286409 19 C 5.778356 3.573365 2.345554 4.841570 5.065267 20 C 5.096133 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002669 4.685256 2.898313 3.849534 23 C 1.714024 5.962351 7.068384 4.493973 5.398818 24 C 2.543261 6.132222 6.679314 4.928550 5.885527 25 C 3.989095 7.154821 7.740755 6.384831 7.345174 26 C 4.700825 8.026244 9.074614 7.347289 8.293493 27 C 6.077147 9.111794 10.125500 8.682344 9.635457 28 C 6.764251 9.412932 10.019497 9.154308 10.116570 29 C 6.302513 8.693483 8.838008 8.413311 9.366997 30 C 4.986090 7.548698 7.618181 7.027705 7.980330 31 C 8.197796 10.674613 11.283781 10.585257 11.547744 32 H 7.361215 6.705653 5.273929 4.631858 3.698058 33 H 7.418529 7.315735 2.691172 4.967173 4.657722 34 H 2.937177 2.588783 4.475636 2.434941 2.754512 35 H 6.193833 2.679306 4.498694 6.012969 6.304580 36 H 3.745037 5.611557 3.075768 3.328960 4.064924 37 H 2.444073 6.549920 8.098748 5.260711 6.107852 38 H 4.422187 8.031978 9.402940 7.198763 8.112123 39 H 6.774796 9.871210 11.138631 9.475039 10.415200 40 H 7.130335 9.177327 8.989437 9.034939 9.971951 41 H 4.923531 7.137098 6.698041 6.582504 7.508546 42 H 5.270304 6.515807 2.260346 3.356432 3.554518 43 H 4.715020 6.956382 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613640 6.142413 0.000000 10 N 15.679414 14.228787 13.668338 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198669 1.340933 7.190759 14.595178 13 C 3.609399 2.432195 1.454953 4.901671 12.349670 14 C 4.488269 2.864500 2.437874 3.775629 11.377365 15 C 4.915408 3.691516 3.263984 3.600055 10.978069 16 C 5.555297 4.180276 4.192456 4.007707 11.111548 17 C 6.122098 5.108224 5.111473 4.807780 11.350909 18 C 6.361702 5.763192 5.466679 5.079962 11.219860 19 C 5.576889 5.237812 4.670612 5.041911 11.449491 20 C 4.686530 4.161523 3.462297 4.531236 11.492471 21 C 5.775038 4.321938 3.753619 2.410103 9.955204 22 C 7.085034 5.388710 5.041789 1.300436 8.874856 23 C 9.194620 7.251434 7.177768 2.308172 7.766692 24 C 9.301469 7.561522 7.250262 1.377886 6.863525 25 C 10.628109 8.973854 8.577756 2.459862 5.388413 26 C 11.808452 10.036631 9.746813 3.743280 4.831439 27 C 13.042241 11.338142 10.981779 4.881285 3.509001 28 C 13.212296 11.681715 11.180701 5.072600 2.595985 29 C 12.179386 10.793775 10.188027 4.224933 3.509209 30 C 10.851708 9.419291 8.846504 2.838541 4.832665 31 C 14.573350 13.090206 12.553231 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167343 33 H 2.153131 3.226282 2.128805 7.334080 14.511013 34 H 5.897571 4.200335 4.476095 4.094644 11.189389 35 H 7.399931 6.847007 6.547244 5.493360 10.938689 36 H 6.015437 4.867956 4.027129 2.570923 9.722681 37 H 10.054387 8.028676 8.069314 3.351734 7.732561 38 H 11.851665 9.951802 9.798134 4.099839 5.634579 39 H 13.955108 12.179496 11.888644 5.847276 3.488691 40 H 12.497589 11.269312 10.562840 4.858258 3.489141 41 H 10.071929 8.789770 8.115139 2.463265 5.650656 42 H 3.932037 3.305301 2.070214 4.945988 12.132894 43 H 4.146372 2.796717 2.086459 5.128203 12.457065 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622996 1.516489 0.000000 15 C 4.629361 4.123023 2.682800 1.561080 0.000000 16 C 5.025364 5.057733 3.890809 2.586368 1.481426 17 C 5.716847 5.738379 4.980424 3.819995 2.454095 18 C 6.261063 5.853373 5.294535 4.365569 2.817836 19 C 5.704942 4.907190 4.481129 3.867745 2.423447 20 C 4.782432 3.852315 3.153297 2.666037 1.471744 21 C 5.471572 4.789666 2.596771 1.469709 1.577363 22 C 6.610538 6.175752 3.881265 2.616002 2.671821 23 C 8.507114 8.406363 6.082137 4.783873 4.869879 24 C 8.797280 8.378396 6.037022 4.829447 4.722906 25 C 10.196235 9.648304 7.316592 6.184804 5.963655 26 C 11.282797 10.874431 8.502477 7.332031 7.178461 27 C 12.574575 12.065846 9.706732 8.583211 8.357151 28 C 12.881174 12.164768 9.877788 8.846276 8.505133 29 C 11.952387 11.092071 8.887277 7.932185 7.518702 30 C 10.587285 9.787411 7.557491 6.560811 6.186087 31 C 14.280096 13.503410 11.240101 10.244278 9.867129 32 H 1.080356 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072029 4.445600 34 H 5.138626 5.500287 4.171085 2.766559 2.224155 35 H 7.323294 6.900826 6.326378 5.359049 3.800848 36 H 5.939384 4.879088 2.758616 2.181424 2.210489 37 H 9.279947 9.329137 7.023064 5.722469 5.843468 38 H 11.212696 10.992940 8.606626 7.387150 7.346635 39 H 13.428539 13.008439 10.625923 9.478761 9.294065 40 H 12.381012 11.369721 9.269417 8.414280 7.924141 41 H 9.909861 8.972010 6.838735 5.934315 5.485697 42 H 4.145096 2.665501 1.087020 2.177647 2.912372 43 H 3.901952 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064129 3.638578 2.650385 22 C 3.088367 4.139079 4.661238 4.591739 3.875061 23 C 4.716073 5.576921 6.322554 6.625167 6.135166 24 C 4.820104 5.567347 6.005850 6.185840 5.769722 25 C 6.075322 6.647337 6.897868 7.102170 6.835430 26 C 7.137113 7.689789 8.054180 8.375339 8.134557 27 C 8.345643 8.795366 9.026470 9.347138 9.197909 28 C 8.632289 8.989424 8.994970 9.218568 9.148816 29 C 7.789050 8.126839 7.985775 8.088120 8.024998 30 C 6.479314 6.917555 6.872474 6.948653 6.786160 31 C 9.998268 10.283527 10.205742 10.433478 10.432264 32 H 5.543522 6.153896 6.823975 6.425041 5.615835 33 H 5.554500 6.156372 6.029308 4.912822 3.903059 34 H 1.082996 2.110160 3.400584 3.841912 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391170 4.382847 3.706783 2.727243 37 H 5.538705 6.343023 7.178200 7.586844 7.140630 38 H 7.180073 7.801538 8.349819 8.741086 8.442049 39 H 9.202425 9.649190 9.952364 10.335009 10.190188 40 H 8.292398 8.546776 8.225872 8.240678 8.248847 41 H 5.942057 6.362134 6.168168 6.101399 5.931930 42 H 4.316170 5.255655 5.274912 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539922 1.475239 0.000000 26 C 6.101138 4.723535 3.020200 2.507349 1.401436 27 C 7.285842 5.975339 4.404331 3.778571 2.422153 28 C 7.450686 6.306146 5.207823 4.267558 2.792429 29 C 6.488077 5.517787 4.956003 3.765229 2.422362 30 C 5.126157 4.131383 3.775036 2.485999 1.400789 31 C 8.831460 7.726741 6.621631 5.705493 4.230375 32 H 6.296892 7.325053 9.051811 9.462789 10.891217 33 H 5.004972 6.456934 8.791570 8.601669 9.775848 34 H 2.958139 3.053647 4.256824 4.663244 6.006573 35 H 4.883027 5.287797 6.704065 6.300476 7.007193 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213148 2.946133 38 H 6.298780 4.843966 2.718299 2.735408 2.162882 39 H 8.231348 6.870268 5.065255 4.654263 3.406316 40 H 6.949007 6.155080 5.899678 4.635166 3.406708 41 H 4.468467 3.732832 4.043503 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201946 7.348845 43 H 3.087867 4.117738 6.093367 6.142543 7.422066 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914585 13.233857 13.614320 12.740365 11.365447 33 H 11.060197 12.182111 12.161554 11.015144 9.765900 34 H 6.922373 8.202362 8.661273 7.960885 6.634319 35 H 8.106196 8.962407 8.855170 7.870290 6.884476 36 H 6.273940 7.337939 7.316698 6.226628 4.934839 37 H 2.908706 4.244485 5.284227 5.315810 4.317780 38 H 1.084470 2.132746 3.385525 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616933 9.731642 9.749162 8.657163 7.387690 43 H 8.526337 9.742073 9.984983 9.069851 7.752562 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451781 4.168978 0.000000 34 H 10.057355 5.527587 6.131627 0.000000 35 H 9.979624 7.853132 7.020150 4.186052 0.000000 36 H 8.635838 6.862492 4.858609 3.969163 5.131832 37 H 6.626496 9.746351 9.768482 4.951595 7.501970 38 H 4.586214 11.769996 11.276548 6.804396 8.461524 39 H 2.674239 14.047484 13.163672 8.978513 9.868046 40 H 2.674211 13.214410 11.194954 8.584257 8.049051 41 H 4.599807 10.737231 8.879280 6.247445 6.224279 42 H 11.057761 5.194290 2.568195 4.800133 6.248911 43 H 11.347482 4.809826 3.514360 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627838 2.240292 0.000000 39 H 8.339368 4.694282 2.459220 0.000000 40 H 6.545345 6.338978 4.959200 4.302043 0.000000 41 H 4.125783 4.793314 4.296659 4.958208 2.482235 42 H 2.485729 7.482175 8.852175 10.702946 8.919357 43 H 3.242409 6.968728 8.564208 10.616290 9.503313 41 42 43 41 H 0.000000 42 H 6.563713 0.000000 43 H 7.115999 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426513029 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000061 0.000044 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1779 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2613 615. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000000251 -0.000000956 2 9 0.000000274 0.000001408 -0.000000105 3 9 0.000000300 0.000001287 0.000001010 4 8 0.000000116 0.000000932 -0.000000859 5 1 0.000000167 0.000001246 -0.000000858 6 7 0.000000500 0.000002536 0.000000085 7 7 0.000000362 0.000001919 -0.000000441 8 7 0.000000264 0.000001650 0.000000037 9 7 -0.000000137 -0.000000711 -0.000000052 10 7 -0.000000570 -0.000003663 0.000000589 11 6 0.000000384 0.000002455 -0.000000360 12 6 0.000000351 0.000001809 0.000000396 13 6 0.000000153 0.000000950 0.000000003 14 6 0.000000135 0.000000792 -0.000000088 15 6 0.000000212 0.000000732 0.000000144 16 6 0.000000157 0.000001036 -0.000000090 17 6 0.000000140 0.000001258 0.000000159 18 6 0.000000316 0.000001170 0.000000852 19 6 0.000000221 0.000001319 0.000001028 20 6 0.000000219 0.000001031 0.000000835 21 6 0.000000120 0.000000261 0.000000071 22 6 -0.000000103 -0.000000127 -0.000000230 23 6 -0.000000195 -0.000000848 -0.000001128 24 6 -0.000000189 -0.000001007 -0.000000383 25 6 -0.000000272 -0.000001579 -0.000000221 26 6 -0.000000405 -0.000001983 -0.000000620 27 6 -0.000000500 -0.000002524 -0.000000411 28 6 -0.000000408 -0.000002698 0.000000174 29 6 -0.000000357 -0.000002243 0.000000630 30 6 -0.000000264 -0.000001790 0.000000376 31 6 -0.000000639 -0.000003129 0.000000518 32 1 0.000000459 0.000002790 -0.000000682 33 1 0.000000338 0.000001856 0.000000825 34 1 0.000000146 0.000000941 -0.000000596 35 1 0.000000265 0.000001079 0.000001018 36 1 0.000000037 0.000000044 0.000000450 37 1 -0.000000225 -0.000001018 -0.000001400 38 1 -0.000000399 -0.000001864 -0.000001010 39 1 -0.000000533 -0.000002825 -0.000000682 40 1 -0.000000364 -0.000002367 0.000001076 41 1 -0.000000213 -0.000001438 0.000000682 42 1 0.000000137 0.000000814 0.000000482 43 1 0.000000150 0.000000749 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 170 DE= 2.27D-12 DEPred=-1.21D-11 R=-1.88D-01 Trust test=-1.88D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00025 0.00201 0.00213 0.00277 0.00746 Eigenvalues --- 0.00903 0.01108 0.01438 0.01539 0.01725 Eigenvalues --- 0.01795 0.01836 0.01892 0.01989 0.02024 Eigenvalues --- 0.02085 0.02095 0.02109 0.02134 0.02156 Eigenvalues --- 0.02186 0.02201 0.02218 0.02285 0.02348 Eigenvalues --- 0.02456 0.02539 0.02609 0.02706 0.03024 Eigenvalues --- 0.03334 0.03599 0.03902 0.05163 0.05243 Eigenvalues --- 0.05370 0.05595 0.06472 0.06800 0.07125 Eigenvalues --- 0.07162 0.08024 0.08930 0.09972 0.11309 Eigenvalues --- 0.12105 0.12907 0.13883 0.14186 0.14887 Eigenvalues --- 0.15318 0.15535 0.15833 0.15943 0.15984 Eigenvalues --- 0.16197 0.17228 0.17969 0.18687 0.20778 Eigenvalues --- 0.20872 0.21662 0.22348 0.22669 0.22961 Eigenvalues --- 0.23230 0.23771 0.23994 0.24291 0.24526 Eigenvalues --- 0.25227 0.25440 0.27348 0.27679 0.28047 Eigenvalues --- 0.29175 0.30125 0.30296 0.31656 0.32083 Eigenvalues --- 0.32647 0.33383 0.34295 0.34412 0.34666 Eigenvalues --- 0.34889 0.35180 0.35229 0.35408 0.35426 Eigenvalues --- 0.35509 0.35611 0.35791 0.35874 0.35952 Eigenvalues --- 0.36132 0.36976 0.37937 0.40342 0.42528 Eigenvalues --- 0.42707 0.43809 0.45617 0.45810 0.45960 Eigenvalues --- 0.46405 0.47553 0.47922 0.48836 0.49556 Eigenvalues --- 0.50724 0.51473 0.52213 0.52967 0.53481 Eigenvalues --- 0.54725 0.56167 0.57721 0.59650 0.60189 Eigenvalues --- 0.62885 0.69474 1.29064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.11572928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53440 0.46560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 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2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 -0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 A77 3.14164 0.00000 0.00000 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-0.00000 -0.00000 0.00455 D92 -3.13175 0.00000 -0.00000 0.00000 -0.00000 -3.13176 D93 3.13675 0.00000 0.00000 -0.00000 0.00000 3.13675 D94 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00353 D96 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13407 D100 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 -0.00000 0.00000 -0.00000 0.00000 3.13810 D104 -0.00201 -0.00000 0.00000 -0.00000 0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.276584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649457 5.299927 7.298017 2 9 0 -1.111999 7.918927 3.843946 3 9 0 3.887974 9.620496 3.884582 4 8 0 3.115883 5.624280 4.903881 5 1 0 3.257183 5.387583 3.965596 6 7 0 5.254039 7.458884 0.949398 7 7 0 4.347836 6.054557 2.457121 8 7 0 4.950353 7.089389 3.081307 9 7 0 2.054755 7.542581 8.479397 10 7 0 -0.391130 9.414574 15.445996 11 6 0 4.553209 6.322054 1.180067 12 6 0 5.482169 7.915859 2.169046 13 6 0 4.939620 7.173893 4.533765 14 6 0 3.540240 6.926830 5.063323 15 6 0 2.419410 8.004956 4.927830 16 6 0 1.063704 7.508184 4.596315 17 6 0 0.116900 8.358415 4.155759 18 6 0 0.344808 9.789800 4.256594 19 6 0 1.632274 10.179283 4.202697 20 6 0 2.658027 9.343994 4.365632 21 6 0 3.076243 7.577525 6.296752 22 6 0 2.297419 6.917377 7.365230 23 6 0 1.011361 5.521733 8.873299 24 6 0 1.324795 6.764740 9.351574 25 6 0 0.953795 7.318428 10.667674 26 6 0 0.291598 6.537841 11.624859 27 6 0 -0.057493 7.072061 12.854779 28 6 0 0.257853 8.405344 13.143950 29 6 0 0.922199 9.194905 12.199234 30 6 0 1.265632 8.649942 10.971051 31 6 0 -0.101672 8.964321 14.419087 32 1 0 4.184415 5.675254 0.397246 33 1 0 6.010475 8.819357 2.436976 34 1 0 0.834957 6.457390 4.724327 35 1 0 -0.487098 10.425561 4.554557 36 1 0 3.703384 8.371779 6.689397 37 1 0 0.448501 4.732467 9.349647 38 1 0 0.048318 5.502013 11.415210 39 1 0 -0.569492 6.464500 13.592293 40 1 0 1.164059 10.226323 12.429946 41 1 0 1.779597 9.252036 10.231454 42 1 0 5.326221 8.148753 4.819771 43 1 0 5.585220 6.391884 4.942420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139592 0.000000 3 F 5.943888 5.281734 0.000000 4 O 2.826216 4.925835 4.195812 0.000000 5 H 3.701012 5.050965 4.280421 0.977941 0.000000 6 N 7.613085 7.008315 3.892815 4.855452 4.168354 7 N 5.593299 5.933714 3.868467 2.772991 1.977341 8 N 5.646125 6.166187 2.860140 2.972137 2.558307 9 N 2.566987 5.626488 5.365700 4.194066 5.144340 10 N 9.353281 11.720246 12.329615 11.738895 12.701433 11 C 6.848782 6.460715 4.317020 4.052108 3.211244 12 C 6.916583 6.803554 2.896603 4.281351 3.817110 13 C 4.688071 6.136206 2.741034 2.421633 2.518792 14 C 3.348989 4.910648 2.960774 1.379180 1.911650 15 C 3.678015 3.695004 2.419714 2.480578 2.911768 16 C 3.538178 2.338472 3.597906 2.802701 3.115462 17 C 4.645091 1.341853 3.985898 4.126631 4.327053 18 C 5.577752 2.406809 3.566662 5.044739 5.286408 19 C 5.778357 3.573365 2.345554 4.841571 5.065267 20 C 5.096133 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002667 4.685256 2.898314 3.849535 23 C 1.714024 5.962347 7.068384 4.493975 5.398820 24 C 2.543262 6.132216 6.679313 4.928552 5.885528 25 C 3.989096 7.154814 7.740753 6.384832 7.345176 26 C 4.700827 8.026212 9.074611 7.347294 8.293496 27 C 6.077149 9.111765 10.125495 8.682348 9.635461 28 C 6.764252 9.412925 10.019493 9.154310 10.116572 29 C 6.302514 8.693498 8.838007 8.413310 9.366997 30 C 4.986091 7.548717 7.618181 7.027703 7.980329 31 C 8.197798 10.674607 11.283777 10.585259 11.547746 32 H 7.361217 6.705655 5.273929 4.631858 3.698059 33 H 7.418530 7.315735 2.691171 4.967173 4.657722 34 H 2.937177 2.588784 4.475636 2.434940 2.754512 35 H 6.193833 2.679306 4.498694 6.012969 6.304580 36 H 3.745037 5.611557 3.075768 3.328960 4.064924 37 H 2.444072 6.549918 8.098748 5.260712 6.107853 38 H 4.422190 8.031927 9.402936 7.198772 8.112130 39 H 6.774798 9.871167 11.138625 9.475045 10.415205 40 H 7.130335 9.177358 8.989437 9.034936 9.971949 41 H 4.923531 7.137139 6.698044 6.582500 7.508543 42 H 5.270305 6.515806 2.260345 3.356432 3.554517 43 H 4.715023 6.956382 3.797842 2.586181 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613641 6.142413 0.000000 10 N 15.679413 14.228787 13.668338 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198668 1.340933 7.190760 14.595176 13 C 3.609399 2.432195 1.454953 4.901672 12.349669 14 C 4.488270 2.864500 2.437875 3.775629 11.377365 15 C 4.915408 3.691515 3.263983 3.600054 10.978067 16 C 5.555299 4.180276 4.192456 4.007704 11.111545 17 C 6.122100 5.108224 5.111472 4.807776 11.350904 18 C 6.361703 5.763191 5.466678 5.079958 11.219853 19 C 5.576891 5.237812 4.670612 5.041909 11.449485 20 C 4.686531 4.161522 3.462296 4.531234 11.492467 21 C 5.775038 4.321938 3.753619 2.410103 9.955203 22 C 7.085035 5.388710 5.041789 1.300436 8.874856 23 C 9.194622 7.251435 7.177769 2.308171 7.766694 24 C 9.301471 7.561523 7.250263 1.377887 6.863526 25 C 10.628110 8.973855 8.577757 2.459861 5.388414 26 C 11.808455 10.036635 9.746819 3.743281 4.831439 27 C 13.042243 11.338145 10.981784 4.881286 3.509001 28 C 13.212295 11.681715 11.180701 5.072600 2.595985 29 C 12.179384 10.793773 10.188023 4.224932 3.509210 30 C 10.851707 9.419289 8.846500 2.838539 4.832665 31 C 14.573349 13.090206 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167343 33 H 2.153130 3.226282 2.128805 7.334080 14.511011 34 H 5.897573 4.200335 4.476095 4.094642 11.189388 35 H 7.399932 6.847006 6.547242 5.493356 10.938681 36 H 6.015438 4.867956 4.027129 2.570923 9.722679 37 H 10.054388 8.028676 8.069314 3.351734 7.732566 38 H 11.851671 9.951810 9.798146 4.099842 5.634578 39 H 13.955111 12.179501 11.888651 5.847277 3.488691 40 H 12.497585 11.269308 10.562832 4.858256 3.489141 41 H 10.071926 8.789765 8.115130 2.463261 5.650657 42 H 3.932037 3.305300 2.070214 4.945988 12.132892 43 H 4.146372 2.796717 2.086459 5.128205 12.457067 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622997 1.516489 0.000000 15 C 4.629361 4.123023 2.682800 1.561080 0.000000 16 C 5.025365 5.057733 3.890809 2.586368 1.481426 17 C 5.716848 5.738379 4.980424 3.819996 2.454095 18 C 6.261063 5.853374 5.294534 4.365568 2.817836 19 C 5.704942 4.907190 4.481129 3.867746 2.423448 20 C 4.782432 3.852316 3.153296 2.666037 1.471743 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881265 2.616002 2.671821 23 C 8.507115 8.406364 6.082138 4.783873 4.869879 24 C 8.797281 8.378397 6.037024 4.829448 4.722905 25 C 10.196236 9.648304 7.316594 6.184804 5.963653 26 C 11.282799 10.874435 8.502487 7.332035 7.178454 27 C 12.574576 12.065850 9.706739 8.583214 8.357144 28 C 12.881175 12.164768 9.877788 8.846276 8.505131 29 C 11.952386 11.092066 8.887271 7.932183 7.518705 30 C 10.587284 9.787408 7.557484 6.560808 6.186091 31 C 14.280096 13.503409 11.240101 10.244277 9.867127 32 H 1.080355 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872422 4.072029 4.445600 34 H 5.138627 5.500288 4.171085 2.766559 2.224155 35 H 7.323294 6.900827 6.326377 5.359049 3.800849 36 H 5.939384 4.879089 2.758616 2.181424 2.210490 37 H 9.279948 9.329138 7.023064 5.722468 5.843468 38 H 11.212701 10.992949 8.606644 7.387157 7.346625 39 H 13.428541 13.008444 10.625935 9.478765 9.294055 40 H 12.381010 11.369713 9.269405 8.414275 7.924148 41 H 9.909859 8.972002 6.838720 5.934309 5.485708 42 H 4.145096 2.665502 1.087020 2.177646 2.912371 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650385 22 C 3.088365 4.139078 4.661236 4.591739 3.875061 23 C 4.716070 5.576918 6.322551 6.625166 6.135165 24 C 4.820101 5.567343 6.005845 6.185837 5.769721 25 C 6.075319 6.647331 6.897861 7.102166 6.835427 26 C 7.137096 7.689763 8.054154 8.375321 8.134547 27 C 8.345628 8.795343 9.026446 9.347120 9.197899 28 C 8.632286 8.989418 8.994963 9.218562 9.148812 29 C 7.789058 8.126851 7.985787 8.088127 8.025001 30 C 6.479325 6.917570 6.872490 6.948663 6.786165 31 C 9.998265 10.283521 10.205735 10.433472 10.432260 32 H 5.543523 6.153898 6.823975 6.425042 5.615835 33 H 5.554500 6.156372 6.029308 4.912822 3.903059 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382846 3.706783 2.727243 37 H 5.538704 6.343022 7.178199 7.586844 7.140629 38 H 7.180047 7.801498 8.349779 8.741059 8.442035 39 H 9.202404 9.649157 9.952329 10.334985 10.190174 40 H 8.292414 8.546800 8.225898 8.240695 8.248854 41 H 5.942080 6.362168 6.168205 6.101426 5.931944 42 H 4.316169 5.255654 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101140 4.723537 3.020201 2.507349 1.401436 27 C 7.285843 5.975340 4.404333 3.778572 2.422153 28 C 7.450686 6.306146 5.207826 4.267559 2.792429 29 C 6.488074 5.517786 4.956005 3.765229 2.422362 30 C 5.126154 4.131382 3.775038 2.485999 1.400789 31 C 8.831459 7.726741 6.621634 5.705493 4.230375 32 H 6.296893 7.325054 9.051812 9.462790 10.891218 33 H 5.004972 6.456935 8.791571 8.601670 9.775848 34 H 2.958139 3.053646 4.256822 4.663241 6.006570 35 H 4.883027 5.287795 6.704061 6.300471 7.007186 36 H 1.085502 2.132785 4.487669 3.915028 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946135 38 H 6.298785 4.843971 2.718300 2.735410 2.162882 39 H 8.231351 6.870269 5.065256 4.654263 3.406317 40 H 6.949003 6.155077 5.899680 4.635166 3.406709 41 H 4.468462 3.732829 4.043505 2.677251 2.147342 42 H 2.751396 4.143584 6.476909 6.201947 7.348846 43 H 3.087868 4.117740 6.093370 6.142547 7.422070 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914586 13.233857 13.614321 12.740365 11.365448 33 H 11.060202 12.182114 12.161553 11.015138 9.765894 34 H 6.922358 8.202349 8.661271 7.960894 6.634329 35 H 8.106165 8.962377 8.855162 7.870306 6.884496 36 H 6.273946 7.337942 7.316697 6.226622 4.934832 37 H 2.908708 4.244488 5.284232 5.315815 4.317784 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616942 9.731650 9.749162 8.657154 7.387681 43 H 8.526355 9.742088 9.984986 9.069842 7.752552 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451779 4.168978 0.000000 34 H 10.057353 5.527589 6.131627 0.000000 35 H 9.979616 7.853132 7.020149 4.186052 0.000000 36 H 8.635836 6.862492 4.858609 3.969163 5.131832 37 H 6.626501 9.746352 9.768482 4.951594 7.501969 38 H 4.586213 11.769998 11.276559 6.804371 8.461475 39 H 2.674239 14.047484 13.163679 8.978494 9.868003 40 H 2.674212 13.214410 11.194943 8.584272 8.049085 41 H 4.599807 10.737232 8.879270 6.247466 6.224325 42 H 11.057760 5.194290 2.568195 4.800133 6.248909 43 H 11.347484 4.809826 3.514359 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627848 2.240291 0.000000 39 H 8.339374 4.694284 2.459219 0.000000 40 H 6.545334 6.338984 4.959200 4.302042 0.000000 41 H 4.125770 4.793318 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852193 10.702958 8.919341 43 H 3.242410 6.968729 8.564238 10.616311 9.503295 41 42 43 41 H 0.000000 42 H 6.563695 0.000000 43 H 7.115976 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426726260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000029 -0.000022 0.000014 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2106 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2531 894. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000077 -0.000001048 2 9 0.000000255 0.000001418 -0.000000109 3 9 0.000000116 0.000001255 0.000001087 4 8 0.000000117 0.000000804 -0.000000837 5 1 0.000000158 0.000001253 -0.000000828 6 7 0.000000477 0.000002533 0.000000151 7 7 0.000000326 0.000001917 -0.000000473 8 7 0.000000265 0.000001540 -0.000000056 9 7 -0.000000103 -0.000000647 -0.000000069 10 7 -0.000000636 -0.000003617 0.000000641 11 6 0.000000351 0.000002353 -0.000000323 12 6 0.000000378 0.000002004 0.000000493 13 6 0.000000190 0.000000970 -0.000000009 14 6 0.000000112 0.000000814 -0.000000194 15 6 0.000000147 0.000000902 0.000000181 16 6 0.000000172 0.000001059 -0.000000130 17 6 0.000000207 0.000001156 0.000000188 18 6 0.000000179 0.000001188 0.000000799 19 6 0.000000412 0.000001165 0.000001087 20 6 0.000000392 0.000001116 0.000000736 21 6 0.000000028 0.000000227 0.000000131 22 6 0.000000003 -0.000000229 -0.000000353 23 6 -0.000000231 -0.000000817 -0.000000927 24 6 -0.000000228 -0.000001117 -0.000000417 25 6 -0.000000303 -0.000001592 -0.000000215 26 6 -0.000000386 -0.000002052 -0.000000533 27 6 -0.000000416 -0.000002336 -0.000000315 28 6 -0.000000485 -0.000002634 0.000000276 29 6 -0.000000475 -0.000002340 0.000000692 30 6 -0.000000321 -0.000001657 0.000000431 31 6 -0.000000435 -0.000003317 0.000000154 32 1 0.000000451 0.000002767 -0.000000692 33 1 0.000000388 0.000001848 0.000000823 34 1 0.000000140 0.000000992 -0.000000590 35 1 0.000000228 0.000001109 0.000001040 36 1 0.000000025 0.000000058 0.000000452 37 1 -0.000000282 -0.000001023 -0.000001352 38 1 -0.000000347 -0.000001933 -0.000001097 39 1 -0.000000496 -0.000002847 -0.000000714 40 1 -0.000000381 -0.000002390 0.000001029 41 1 -0.000000221 -0.000001416 0.000000656 42 1 0.000000188 0.000000818 0.000000496 43 1 0.000000103 0.000000775 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000050 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 171 DE= 4.09D-12 DEPred=-5.28D-12 R=-7.76D-01 Trust test=-7.76D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00135 0.00185 0.00244 0.00716 Eigenvalues --- 0.00835 0.01268 0.01544 0.01570 0.01667 Eigenvalues --- 0.01760 0.01834 0.01879 0.02002 0.02021 Eigenvalues --- 0.02080 0.02089 0.02117 0.02130 0.02152 Eigenvalues --- 0.02175 0.02199 0.02207 0.02225 0.02391 Eigenvalues --- 0.02493 0.02504 0.02554 0.02704 0.03005 Eigenvalues --- 0.03318 0.03596 0.03838 0.05002 0.05262 Eigenvalues --- 0.05468 0.05651 0.06074 0.06780 0.07103 Eigenvalues --- 0.07357 0.08008 0.08937 0.10372 0.11434 Eigenvalues --- 0.12042 0.13206 0.13574 0.14529 0.15051 Eigenvalues --- 0.15328 0.15610 0.15879 0.15977 0.16103 Eigenvalues --- 0.16231 0.17237 0.17831 0.18461 0.20544 Eigenvalues --- 0.20867 0.21753 0.22404 0.22556 0.22868 Eigenvalues --- 0.23405 0.23851 0.24046 0.24198 0.24619 Eigenvalues --- 0.25172 0.25468 0.26531 0.27934 0.29007 Eigenvalues --- 0.29491 0.30359 0.31190 0.31789 0.32452 Eigenvalues --- 0.32556 0.33038 0.34349 0.34680 0.34746 Eigenvalues --- 0.35036 0.35071 0.35326 0.35420 0.35461 Eigenvalues --- 0.35508 0.35655 0.35856 0.35876 0.36046 Eigenvalues --- 0.36469 0.37763 0.38483 0.40854 0.41692 Eigenvalues --- 0.42639 0.43468 0.43989 0.45759 0.46432 Eigenvalues --- 0.46613 0.48139 0.49214 0.49410 0.49795 Eigenvalues --- 0.51116 0.52046 0.52797 0.53509 0.54935 Eigenvalues --- 0.55724 0.56038 0.58485 0.60208 0.64217 Eigenvalues --- 0.66194 0.77410 1.29573 Eigenvalue 1 is 1.09D-09 Eigenvector: D87 D88 D85 D86 D92 1 0.50369 0.49744 0.48421 0.47796 0.06575 D90 D99 D83 D4 D24 1 0.05954 -0.05261 0.05212 -0.04213 0.03721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.80402525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14152 0.85848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.06602 D55 -2.48518 -0.00000 0.00000 -0.00000 -0.00000 -2.48518 D56 0.51966 0.00000 0.00000 -0.00000 -0.00000 0.51966 D57 1.22831 -0.00000 -0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 -0.00000 -0.00000 0.00000 -0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 0.00000 -0.00000 0.00000 -0.00000 -2.55868 D61 2.32188 0.00000 0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 -0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 0.00000 -0.00000 -0.02292 D66 2.91626 -0.00000 -0.00000 0.00000 0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 0.00000 0.00000 -2.83403 D68 0.50738 0.00000 0.00000 -0.00000 0.00000 0.50738 D69 0.50585 -0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 -0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 -0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 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0.00000 0.01117 D91 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D92 -3.13176 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.13675 -0.00000 -0.00000 0.00000 -0.00000 3.13675 D94 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D100 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.356059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649443 5.299931 7.298013 2 9 0 -1.111997 7.918944 3.843940 3 9 0 3.887983 9.620494 3.884586 4 8 0 3.115875 5.624279 4.903878 5 1 0 3.257177 5.387583 3.965594 6 7 0 5.254044 7.458879 0.949401 7 7 0 4.347836 6.054553 2.457121 8 7 0 4.950354 7.089383 3.081309 9 7 0 2.054752 7.542581 8.479396 10 7 0 -0.391125 9.414569 15.445999 11 6 0 4.553211 6.322050 1.180068 12 6 0 5.482172 7.915853 2.169049 13 6 0 4.939619 7.173886 4.533767 14 6 0 3.540237 6.926828 5.063322 15 6 0 2.419411 8.004958 4.927829 16 6 0 1.063703 7.508192 4.596311 17 6 0 0.116903 8.358427 4.155755 18 6 0 0.344817 9.789810 4.256593 19 6 0 1.632284 10.179288 4.202697 20 6 0 2.658034 9.343996 4.365633 21 6 0 3.076240 7.577524 6.296752 22 6 0 2.297413 6.917377 7.365228 23 6 0 1.011349 5.521737 8.873295 24 6 0 1.324789 6.764741 9.351573 25 6 0 0.953793 7.318428 10.667674 26 6 0 0.291627 6.537830 11.624871 27 6 0 -0.057463 7.072049 12.854792 28 6 0 0.257854 8.405342 13.143951 29 6 0 0.922171 9.194913 12.199223 30 6 0 1.265602 8.649951 10.971039 31 6 0 -0.101668 8.964318 14.419090 32 1 0 4.184418 5.675251 0.397246 33 1 0 6.010480 8.819350 2.436980 34 1 0 0.834953 6.457398 4.724322 35 1 0 -0.487087 10.425574 4.554555 36 1 0 3.703384 8.371775 6.689398 37 1 0 0.448483 4.732474 9.349641 38 1 0 0.048373 5.501994 11.415233 39 1 0 -0.569438 6.464479 13.592317 40 1 0 1.164009 10.226338 12.429926 41 1 0 1.779544 9.252053 10.231433 42 1 0 5.326223 8.148745 4.819774 43 1 0 5.585215 6.391875 4.942423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139591 0.000000 3 F 5.943888 5.281734 0.000000 4 O 2.826217 4.925835 4.195812 0.000000 5 H 3.701013 5.050966 4.280422 0.977941 0.000000 6 N 7.613086 7.008316 3.892816 4.855452 4.168353 7 N 5.593300 5.933717 3.868470 2.772992 1.977341 8 N 5.646126 6.166188 2.860142 2.972137 2.558307 9 N 2.566987 5.626491 5.365700 4.194066 5.144341 10 N 9.353281 11.720253 12.329616 11.738895 12.701434 11 C 6.848784 6.460717 4.317022 4.052108 3.211244 12 C 6.916583 6.803553 2.896603 4.281350 3.817110 13 C 4.688072 6.136206 2.741034 2.421633 2.518791 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678015 3.695004 2.419714 2.480578 2.911769 16 C 3.538177 2.338472 3.597906 2.802701 3.115463 17 C 4.645090 1.341853 3.985899 4.126631 4.327053 18 C 5.577751 2.406809 3.566662 5.044739 5.286409 19 C 5.778356 3.573365 2.345554 4.841571 5.065267 20 C 5.096133 4.063997 1.349307 3.786241 4.021468 21 C 2.868049 4.865612 3.263617 2.399340 3.203572 22 C 1.743708 5.002667 4.685255 2.898314 3.849536 23 C 1.714024 5.962349 7.068384 4.493975 5.398821 24 C 2.543262 6.132220 6.679313 4.928552 5.885529 25 C 3.989095 7.154820 7.740753 6.384832 7.345176 26 C 4.700826 8.026240 9.074613 7.347292 8.293496 27 C 6.077148 9.111791 10.125498 8.682347 9.635460 28 C 6.764251 9.412932 10.019494 9.154310 10.116572 29 C 6.302514 8.693485 8.838005 8.413312 9.366998 30 C 4.986090 7.548701 7.618179 7.027705 7.980330 31 C 8.197797 10.674613 11.283778 10.585259 11.547746 32 H 7.361219 6.705659 5.273932 4.631859 3.698059 33 H 7.418530 7.315732 2.691169 4.967172 4.657721 34 H 2.937177 2.588784 4.475636 2.434940 2.754512 35 H 6.193831 2.679306 4.498694 6.012969 6.304581 36 H 3.745038 5.611557 3.075767 3.328960 4.064924 37 H 2.444073 6.549918 8.098748 5.260713 6.107854 38 H 4.422189 8.031972 9.402940 7.198768 8.112128 39 H 6.774797 9.871205 11.138629 9.475043 10.415204 40 H 7.130335 9.177332 8.989433 9.034939 9.971951 41 H 4.923530 7.137104 6.698038 6.582504 7.508545 42 H 5.270305 6.515806 2.260344 3.356432 3.554517 43 H 4.715024 6.956382 3.797841 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613642 6.142413 0.000000 10 N 15.679414 14.228788 13.668337 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411908 12 C 1.322275 2.198668 1.340933 7.190759 14.595176 13 C 3.609399 2.432195 1.454953 4.901672 12.349668 14 C 4.488270 2.864501 2.437875 3.775629 11.377365 15 C 4.915408 3.691518 3.263983 3.600055 10.978070 16 C 5.555299 4.180279 4.192456 4.007706 11.111550 17 C 6.122100 5.108228 5.111473 4.807778 11.350909 18 C 6.361703 5.763194 5.466678 5.079959 11.219859 19 C 5.576891 5.237815 4.670612 5.041910 11.449490 20 C 4.686532 4.161525 3.462297 4.531235 11.492470 21 C 5.775039 4.321940 3.753619 2.410103 9.955204 22 C 7.085036 5.388712 5.041790 1.300436 8.874856 23 C 9.194623 7.251436 7.177770 2.308172 7.766693 24 C 9.301471 7.561524 7.250263 1.377887 6.863526 25 C 10.628110 8.973856 8.577756 2.459861 5.388414 26 C 11.808454 10.036634 9.746815 3.743280 4.831439 27 C 13.042242 11.338144 10.981780 4.881285 3.509001 28 C 13.212296 11.681716 11.180701 5.072600 2.595985 29 C 12.179386 10.793776 10.188026 4.224933 3.509209 30 C 10.851708 9.419292 8.846503 2.838541 4.832665 31 C 14.573350 13.090207 12.553230 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167346 33 H 2.153131 3.226282 2.128805 7.334078 14.511009 34 H 5.897572 4.200337 4.476095 4.094644 11.189392 35 H 7.399933 6.847010 6.547243 5.493357 10.938688 36 H 6.015438 4.867957 4.027129 2.570922 9.722679 37 H 10.054389 8.028678 8.069315 3.351734 7.732564 38 H 11.851669 9.951807 9.798138 4.099840 5.634579 39 H 13.955110 12.179499 11.888645 5.847276 3.488691 40 H 12.497587 11.269312 10.562837 4.858257 3.489141 41 H 10.071928 8.789770 8.115137 2.463264 5.650657 42 H 3.932037 3.305301 2.070214 4.945987 12.132891 43 H 4.146372 2.796715 2.086459 5.128204 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629362 4.123022 2.682800 1.561080 0.000000 16 C 5.025367 5.057732 3.890809 2.586368 1.481426 17 C 5.716850 5.738378 4.980424 3.819996 2.454095 18 C 6.261066 5.853373 5.294534 4.365568 2.817836 19 C 5.704945 4.907189 4.481129 3.867746 2.423448 20 C 4.782435 3.852315 3.153296 2.666037 1.471744 21 C 5.471573 4.789666 2.596771 1.469709 1.577363 22 C 6.610540 6.175752 3.881265 2.616002 2.671821 23 C 8.507116 8.406364 6.082139 4.783874 4.869880 24 C 8.797282 8.378397 6.037023 4.829448 4.722906 25 C 10.196237 9.648304 7.316593 6.184804 5.963655 26 C 11.282800 10.874432 8.502480 7.332033 7.178461 27 C 12.574577 12.065847 9.706733 8.583212 8.357151 28 C 12.881176 12.164767 9.877787 8.846276 8.505134 29 C 11.952387 11.092069 8.887275 7.932185 7.518703 30 C 10.587285 9.787410 7.557490 6.560810 6.186088 31 C 14.280097 13.503409 11.240100 10.244278 9.867130 32 H 1.080355 3.137475 4.463971 4.873775 5.391565 33 H 3.152772 1.080372 2.872422 4.072028 4.445597 34 H 5.138628 5.500287 4.171085 2.766559 2.224155 35 H 7.323297 6.900826 6.326377 5.359049 3.800848 36 H 5.939385 4.879088 2.758616 2.181423 2.210490 37 H 9.279949 9.329138 7.023065 5.722469 5.843469 38 H 11.212700 10.992943 8.606630 7.387153 7.346635 39 H 13.428542 13.008440 10.625926 9.478762 9.294065 40 H 12.381012 11.369717 9.269414 8.414278 7.924142 41 H 9.909861 8.972007 6.838731 5.934313 5.485698 42 H 4.145096 2.665502 1.087020 2.177646 2.912371 43 H 3.901950 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650385 22 C 3.088366 4.139078 4.661236 4.591739 3.875061 23 C 4.716072 5.576919 6.322552 6.625167 6.135165 24 C 4.820103 5.567346 6.005848 6.185839 5.769722 25 C 6.075322 6.647336 6.897866 7.102169 6.835429 26 C 7.137112 7.689785 8.054175 8.375336 8.134555 27 C 8.345642 8.795363 9.026466 9.347135 9.197907 28 C 8.632290 8.989424 8.994968 9.218566 9.148814 29 C 7.789052 8.126841 7.985776 8.088119 8.024997 30 C 6.479316 6.917557 6.872475 6.948653 6.786159 31 C 9.998269 10.283527 10.205741 10.433476 10.432263 32 H 5.543526 6.153902 6.823980 6.425045 5.615838 33 H 5.554497 6.156369 6.029305 4.912819 3.903056 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382846 3.706783 2.727243 37 H 5.538705 6.343022 7.178199 7.586844 7.140629 38 H 7.180071 7.801533 8.349813 8.741082 8.442047 39 H 9.202424 9.649186 9.952358 10.335006 10.190186 40 H 8.292401 8.546779 8.225875 8.240679 8.248846 41 H 5.942060 6.362138 6.168171 6.101402 5.931931 42 H 4.316170 5.255655 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524252 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101138 4.723536 3.020201 2.507349 1.401436 27 C 7.285842 5.975339 4.404332 3.778572 2.422153 28 C 7.450686 6.306146 5.207825 4.267558 2.792429 29 C 6.488076 5.517787 4.956004 3.765229 2.422362 30 C 5.126156 4.131382 3.775036 2.485999 1.400789 31 C 8.831460 7.726741 6.621632 5.705493 4.230375 32 H 6.296894 7.325055 9.051814 9.462792 10.891220 33 H 5.004970 6.456933 8.791570 8.601668 9.775846 34 H 2.958139 3.053647 4.256825 4.663245 6.006574 35 H 4.883026 5.287794 6.704062 6.300473 7.007190 36 H 1.085502 2.132785 4.487669 3.915028 4.949391 37 H 4.931485 3.482849 1.080120 2.213148 2.946134 38 H 6.298781 4.843968 2.718301 2.735409 2.162882 39 H 8.231349 6.870268 5.065256 4.654263 3.406317 40 H 6.949005 6.155079 5.899678 4.635166 3.406709 41 H 4.468465 3.732831 4.043504 2.677251 2.147342 42 H 2.751396 4.143584 6.476909 6.201946 7.348844 43 H 3.087868 4.117740 6.093370 6.142545 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914589 13.233860 13.614323 12.740366 11.365449 33 H 11.060196 12.182109 12.161551 11.015140 9.765896 34 H 6.922373 8.202362 8.661275 7.960888 6.634322 35 H 8.106190 8.962401 8.855168 7.870291 6.884477 36 H 6.273941 7.337938 7.316697 6.226626 4.934837 37 H 2.908708 4.244487 5.284230 5.315812 4.317782 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616934 9.731642 9.749160 8.657159 7.387687 43 H 8.526341 9.742076 9.984984 9.069849 7.752560 31 32 33 34 35 31 C 0.000000 32 H 15.026663 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057357 5.527591 6.131625 0.000000 35 H 9.979622 7.853137 7.020146 4.186052 0.000000 36 H 8.635836 6.862493 4.858608 3.969163 5.131831 37 H 6.626498 9.746354 9.768482 4.951596 7.501968 38 H 4.586213 11.770001 11.276550 6.804395 8.461516 39 H 2.674239 14.047488 13.163672 8.978513 9.868039 40 H 2.674212 13.214411 11.194948 8.584260 8.049055 41 H 4.599807 10.737232 8.879275 6.247449 6.224283 42 H 11.057759 5.194290 2.568195 4.800133 6.248909 43 H 11.347482 4.809824 3.514360 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627839 2.240294 0.000000 39 H 8.339368 4.694284 2.459220 0.000000 40 H 6.545341 6.338980 4.959200 4.302042 0.000000 41 H 4.125780 4.793315 4.296659 4.958208 2.482235 42 H 2.485728 7.482175 8.852178 10.702947 8.919352 43 H 3.242409 6.968730 8.564215 10.616294 9.503309 41 42 43 41 H 0.000000 42 H 6.563708 0.000000 43 H 7.115995 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425293660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000028 0.000020 -0.000013 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3210 3087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000000095 -0.000001072 2 9 0.000000259 0.000001415 -0.000000101 3 9 0.000000371 0.000001315 0.000000963 4 8 0.000000104 0.000000896 -0.000000713 5 1 0.000000175 0.000001225 -0.000000926 6 7 0.000000358 0.000002424 0.000000311 7 7 0.000000275 0.000001885 -0.000000522 8 7 0.000000285 0.000001584 0.000000085 9 7 -0.000000067 -0.000000669 -0.000000040 10 7 -0.000000628 -0.000003648 0.000000552 11 6 0.000000434 0.000002406 -0.000000509 12 6 0.000000438 0.000002053 0.000000388 13 6 0.000000187 0.000000968 0.000000060 14 6 0.000000092 0.000000712 -0.000000194 15 6 0.000000163 0.000000844 0.000000226 16 6 0.000000149 0.000001015 -0.000000132 17 6 0.000000275 0.000001325 0.000000168 18 6 0.000000260 0.000001149 0.000000829 19 6 0.000000111 0.000001241 0.000001084 20 6 0.000000210 0.000001007 0.000000855 21 6 0.000000061 0.000000259 0.000000013 22 6 -0.000000051 -0.000000257 -0.000000249 23 6 -0.000000184 -0.000000894 -0.000000977 24 6 -0.000000212 -0.000001014 -0.000000513 25 6 -0.000000316 -0.000001617 -0.000000159 26 6 -0.000000436 -0.000002003 -0.000000525 27 6 -0.000000444 -0.000002553 -0.000000443 28 6 -0.000000489 -0.000002643 0.000000200 29 6 -0.000000358 -0.000002286 0.000000584 30 6 -0.000000248 -0.000001671 0.000000395 31 6 -0.000000498 -0.000003181 0.000000487 32 1 0.000000443 0.000002763 -0.000000677 33 1 0.000000389 0.000001852 0.000000820 34 1 0.000000139 0.000000991 -0.000000589 35 1 0.000000279 0.000001071 0.000001007 36 1 0.000000019 0.000000066 0.000000460 37 1 -0.000000263 -0.000000992 -0.000001356 38 1 -0.000000402 -0.000001915 -0.000001089 39 1 -0.000000549 -0.000002828 -0.000000697 40 1 -0.000000353 -0.000002354 0.000001069 41 1 -0.000000224 -0.000001442 0.000000697 42 1 0.000000190 0.000000838 0.000000488 43 1 0.000000120 0.000000760 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000029 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 172 DE= -1.50D-11 DEPred=-2.36D-11 R= 6.37D-01 Trust test= 6.37D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00027 0.00208 0.00274 0.00627 Eigenvalues --- 0.00738 0.00995 0.01184 0.01403 0.01570 Eigenvalues --- 0.01776 0.01821 0.01830 0.01982 0.02003 Eigenvalues --- 0.02030 0.02072 0.02099 0.02115 0.02151 Eigenvalues --- 0.02168 0.02194 0.02207 0.02266 0.02313 Eigenvalues --- 0.02451 0.02511 0.02589 0.02700 0.02738 Eigenvalues --- 0.03260 0.03517 0.03890 0.04990 0.05122 Eigenvalues --- 0.05440 0.05454 0.05860 0.06609 0.07016 Eigenvalues --- 0.07192 0.07715 0.08897 0.09837 0.11211 Eigenvalues --- 0.12256 0.12858 0.13446 0.14182 0.14587 Eigenvalues --- 0.15259 0.15478 0.15850 0.15940 0.15981 Eigenvalues --- 0.16162 0.17172 0.17217 0.18519 0.20642 Eigenvalues --- 0.20781 0.21555 0.22106 0.22667 0.22712 Eigenvalues --- 0.23045 0.23568 0.23924 0.24281 0.24414 Eigenvalues --- 0.25124 0.25333 0.26589 0.27379 0.27586 Eigenvalues --- 0.28855 0.30030 0.30361 0.30538 0.31831 Eigenvalues --- 0.32504 0.32729 0.34113 0.34411 0.34534 Eigenvalues --- 0.34833 0.35051 0.35155 0.35409 0.35423 Eigenvalues --- 0.35484 0.35580 0.35762 0.35851 0.35934 Eigenvalues --- 0.36068 0.36850 0.37758 0.40536 0.42159 Eigenvalues --- 0.42633 0.43189 0.45510 0.45627 0.45771 Eigenvalues --- 0.46261 0.47155 0.47941 0.48521 0.49574 Eigenvalues --- 0.50350 0.51156 0.51563 0.52955 0.53121 Eigenvalues --- 0.54193 0.54925 0.56198 0.59068 0.59998 Eigenvalues --- 0.62773 0.69013 1.29242 Eigenvalue 1 is 3.04D-07 Eigenvector: D25 D87 D88 D24 D23 1 0.28403 0.27510 0.26617 0.26053 0.25411 D85 D86 D51 D58 D54 1 0.22293 0.21400 -0.20014 0.19067 0.17786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.26479146D-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: 0.80669 0.19331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00001 0.00001 2.95002 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77734 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99856 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 -0.00000 -0.00000 -0.00001 -0.00001 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 0.00000 1.88823 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 -0.00000 0.00000 0.00000 2.11731 A25 2.10861 0.00000 -0.00000 0.00000 0.00000 2.10861 A26 2.03184 -0.00000 -0.00000 -0.00001 -0.00001 2.03183 A27 2.14731 0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 -0.00000 0.00001 0.00001 2.07650 A30 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A31 2.10008 0.00000 -0.00000 0.00000 0.00000 2.10008 A32 2.08541 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00000 0.00000 2.01782 A38 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06517 A39 2.18079 -0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 0.00000 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2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 -0.00000 0.00000 0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A68 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 0.00001 0.00001 3.14170 A77 3.14164 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0.00001 -0.86380 D37 2.91985 0.00000 0.00000 0.00001 0.00001 2.91986 D38 1.61574 0.00000 0.00000 0.00001 0.00001 1.61575 D39 -0.03982 -0.00000 0.00000 -0.00001 -0.00001 -0.03984 D40 -2.56006 -0.00000 0.00000 -0.00000 -0.00000 -2.56006 D41 2.45084 -0.00000 0.00000 -0.00001 -0.00001 2.45082 D42 -0.06940 -0.00000 0.00000 -0.00000 -0.00000 -0.06940 D43 0.07407 0.00000 -0.00000 0.00000 0.00000 0.07407 D44 2.66964 0.00000 -0.00000 -0.00000 -0.00000 2.66963 D45 -2.39757 0.00000 -0.00000 0.00000 0.00000 -2.39756 D46 0.19800 0.00000 -0.00000 -0.00000 -0.00001 0.19799 D47 -2.86957 -0.00000 0.00000 0.00003 0.00003 -2.86954 D48 0.28713 -0.00000 0.00000 0.00002 0.00002 0.28715 D49 -0.28055 0.00000 0.00000 0.00002 0.00002 -0.28054 D50 2.87615 0.00000 0.00000 0.00001 0.00001 2.87616 D51 2.30012 0.00000 0.00000 0.00003 0.00003 2.30015 D52 -0.82636 0.00000 0.00000 0.00002 0.00002 -0.82634 D53 0.06117 -0.00000 0.00000 -0.00002 -0.00002 0.06115 D54 3.06602 -0.00000 0.00000 -0.00003 -0.00003 3.06599 D55 -2.48518 -0.00000 0.00000 -0.00001 -0.00001 -2.48519 D56 0.51966 -0.00000 0.00000 -0.00001 -0.00001 0.51965 D57 1.22831 0.00000 0.00000 -0.00002 -0.00002 1.22829 D58 -2.05003 -0.00000 0.00000 -0.00003 -0.00003 -2.05006 D59 -0.20680 -0.00000 0.00000 -0.00002 -0.00002 -0.20681 D60 -2.55868 -0.00000 0.00000 -0.00002 -0.00002 -2.55870 D61 2.32188 -0.00000 0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 -0.00000 -0.00000 -0.00001 -0.00001 -0.21012 D65 -0.02292 -0.00000 0.00000 0.00001 0.00001 -0.02291 D66 2.91626 -0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 -0.00001 -0.00001 -2.83404 D68 0.50738 -0.00000 -0.00000 -0.00001 -0.00001 0.50738 D69 0.50585 0.00000 -0.00000 -0.00000 -0.00000 0.50584 D70 -2.43593 0.00000 -0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 0.00001 0.00001 -0.27010 D72 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 D73 2.74735 -0.00000 -0.00000 -0.00000 -0.00000 2.74734 D74 -0.25195 -0.00000 -0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11177 -0.00000 0.00000 -0.00001 -0.00001 -0.11178 D76 3.01656 0.00000 0.00000 -0.00002 -0.00002 3.01654 D77 1.20786 -0.00000 0.00000 -0.00001 -0.00001 1.20786 D78 -1.94699 -0.00000 0.00000 -0.00002 -0.00002 -1.94700 D79 -2.72919 -0.00000 0.00000 -0.00001 -0.00001 -2.72920 D80 0.39914 0.00000 0.00000 -0.00002 -0.00001 0.39913 D81 0.00798 -0.00000 -0.00000 -0.00001 -0.00001 0.00797 D82 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13311 0.00000 -0.00000 0.00000 0.00000 -3.13311 D84 0.00278 0.00000 -0.00000 0.00001 0.00000 0.00278 D85 -3.06501 -0.00000 -0.00001 0.00005 0.00004 -3.06496 D86 0.07792 -0.00000 -0.00001 0.00005 0.00005 0.07797 D87 0.08253 -0.00000 -0.00001 0.00005 0.00004 0.08257 D88 -3.05773 -0.00000 -0.00001 0.00005 0.00004 -3.05769 D89 -3.13571 0.00000 -0.00000 0.00000 0.00000 -3.13571 D90 0.01117 -0.00000 -0.00000 0.00001 0.00001 0.01118 D91 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D92 -3.13175 -0.00000 -0.00000 0.00001 0.00001 -3.13175 D93 3.13675 -0.00000 0.00000 -0.00001 -0.00001 3.13675 D94 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 -0.00001 -0.00001 -0.00354 D96 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00001 0.00001 -0.00232 D98 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D100 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 -0.00000 -0.00001 -3.14109 D103 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13809 D104 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D105 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00030 -0.00000 -0.00000 0.00001 0.00001 0.00031 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.279716D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649412 5.299938 7.298004 2 9 0 -1.111964 7.918943 3.843861 3 9 0 3.888013 9.620500 3.884632 4 8 0 3.115868 5.624279 4.903882 5 1 0 3.257186 5.387578 3.965602 6 7 0 5.253995 7.458901 0.949417 7 7 0 4.347831 6.054551 2.457137 8 7 0 4.950353 7.089380 3.081327 9 7 0 2.054762 7.542572 8.479406 10 7 0 -0.391116 9.414584 15.445997 11 6 0 4.553181 6.322060 1.180083 12 6 0 5.482142 7.915868 2.169066 13 6 0 4.939623 7.173873 4.533784 14 6 0 3.540236 6.926824 5.063332 15 6 0 2.419416 8.004964 4.927836 16 6 0 1.063716 7.508198 4.596291 17 6 0 0.116927 8.358429 4.155701 18 6 0 0.344837 9.789813 4.256534 19 6 0 1.632305 10.179294 4.202678 20 6 0 2.658051 9.344002 4.365646 21 6 0 3.076237 7.577520 6.296758 22 6 0 2.297403 6.917375 7.365231 23 6 0 1.011324 5.521740 8.873289 24 6 0 1.324783 6.764738 9.351575 25 6 0 0.953795 7.318422 10.667680 26 6 0 0.291660 6.537814 11.624891 27 6 0 -0.057422 7.072033 12.854814 28 6 0 0.257867 8.405337 13.143959 29 6 0 0.922151 9.194918 12.199215 30 6 0 1.265581 8.649954 10.971032 31 6 0 -0.101653 8.964314 14.419098 32 1 0 4.184376 5.675267 0.397261 33 1 0 6.010443 8.819368 2.436997 34 1 0 0.834961 6.457406 4.724304 35 1 0 -0.487078 10.425576 4.554468 36 1 0 3.703387 8.371763 6.689411 37 1 0 0.448442 4.732487 9.349631 38 1 0 0.048430 5.501971 11.415264 39 1 0 -0.569369 6.464456 13.592352 40 1 0 1.163965 10.226351 12.429906 41 1 0 1.779496 9.252063 10.231412 42 1 0 5.326237 8.148725 4.819799 43 1 0 5.585208 6.391851 4.942435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139600 0.000000 3 F 5.943879 5.281736 0.000000 4 O 2.826218 4.925819 4.195815 0.000000 5 H 3.701016 5.050951 4.280436 0.977941 0.000000 6 N 7.613060 7.008201 3.892801 4.855432 4.168333 7 N 5.593291 5.933661 3.868484 2.772982 1.977328 8 N 5.646120 6.166144 2.860146 2.972131 2.558298 9 N 2.566988 5.626552 5.365683 4.194063 5.144342 10 N 9.353281 11.720330 12.329579 11.738890 12.701431 11 C 6.848764 6.460621 4.317029 4.052092 3.211227 12 C 6.916568 6.803469 2.896582 4.281338 3.817096 13 C 4.688073 6.136190 2.741034 2.421631 2.518785 14 C 3.348990 4.910639 2.960773 1.379180 1.911651 15 C 3.678012 3.695004 2.419712 2.480581 2.911780 16 C 3.538178 2.338471 3.597907 2.802694 3.115463 17 C 4.645099 1.341852 3.985899 4.126621 4.327045 18 C 5.577762 2.406808 3.566662 5.044735 5.286407 19 C 5.778360 3.573367 2.345554 4.841571 5.065273 20 C 5.096128 4.063997 1.349308 3.786243 4.021479 21 C 2.868049 4.865625 3.263603 2.399339 3.203573 22 C 1.743707 5.002696 4.685242 2.898313 3.849537 23 C 1.714024 5.962389 7.068372 4.493975 5.398823 24 C 2.543261 6.132278 6.679296 4.928550 5.885529 25 C 3.989095 7.154893 7.740733 6.384830 7.345177 26 C 4.700828 8.026338 9.074598 7.347289 8.293497 27 C 6.077150 9.111893 10.125479 8.682343 9.635461 28 C 6.764251 9.413014 10.019467 9.154306 10.116572 29 C 6.302511 8.693542 8.837972 8.413307 9.366996 30 C 4.986088 7.548753 7.618148 7.027701 7.980328 31 C 8.197796 10.674697 11.283749 10.585254 11.547745 32 H 7.361193 6.705547 5.273941 4.631840 3.698040 33 H 7.418515 7.315649 2.691128 4.967161 4.657708 34 H 2.937174 2.588781 4.475639 2.434930 2.754512 35 H 6.193847 2.679301 4.498694 6.012966 6.304578 36 H 3.745037 5.611578 3.075747 3.328958 4.064922 37 H 2.444075 6.549952 8.098737 5.260716 6.107860 38 H 4.422193 8.032086 9.402930 7.198765 8.112130 39 H 6.774800 9.871323 11.138613 9.475040 10.415206 40 H 7.130331 9.177371 8.989394 9.034934 9.971948 41 H 4.923525 7.137126 6.698001 6.582498 7.508541 42 H 5.270307 6.515804 2.260343 3.356432 3.554513 43 H 4.715026 6.956364 3.797841 2.586174 2.717067 6 7 8 9 10 6 N 0.000000 7 N 2.250900 0.000000 8 N 2.184899 1.350376 0.000000 9 N 8.181860 6.613630 6.142401 0.000000 10 N 15.679375 14.228771 13.668319 7.617095 0.000000 11 C 1.355269 1.320832 2.088362 7.811010 15.411881 12 C 1.322275 2.198669 1.340933 7.190736 14.595143 13 C 3.609398 2.432193 1.454952 4.901663 12.349654 14 C 4.488248 2.864494 2.437868 3.775625 11.377355 15 C 4.915367 3.691510 3.263974 3.600060 10.978062 16 C 5.555228 4.180250 4.192431 4.007734 11.111569 17 C 6.121999 5.108182 5.111435 4.807833 11.350963 18 C 6.361604 5.763157 5.466647 5.080019 11.219916 19 C 5.576817 5.237796 4.670594 5.041942 11.449508 20 C 4.686486 4.161521 3.462289 4.531239 11.492457 21 C 5.775011 4.321930 3.753610 2.410101 9.955195 22 C 7.085008 5.388702 5.041781 1.300436 8.874851 23 C 9.194596 7.251426 7.177762 2.308174 7.766695 24 C 9.301442 7.561512 7.250252 1.377887 6.863525 25 C 10.628080 8.973844 8.577744 2.459861 5.388413 26 C 11.808425 10.036622 9.746801 3.743279 4.831442 27 C 13.042212 11.338131 10.981765 4.881283 3.509006 28 C 13.212263 11.681702 11.180686 5.072597 2.595985 29 C 12.179350 10.793761 10.188012 4.224930 3.509205 30 C 10.851674 9.419278 8.846490 2.838539 4.832661 31 C 14.573316 13.090193 12.553214 6.476991 1.158039 32 H 2.151816 2.100872 3.129000 8.564062 16.167315 33 H 2.153132 3.226283 2.128806 7.334053 14.510973 34 H 5.897510 4.200309 4.476071 4.094666 11.189409 35 H 7.399829 6.846971 6.547214 5.493433 10.938771 36 H 6.015416 4.867949 4.027121 2.570915 9.722666 37 H 10.054366 8.028672 8.069311 3.351735 7.732566 38 H 11.851642 9.951795 9.798123 4.099838 5.634585 39 H 13.955081 12.179487 11.888629 5.847274 3.488700 40 H 12.497549 11.269296 10.562824 4.858255 3.489133 41 H 10.071892 8.789755 8.115125 2.463261 5.650652 42 H 3.932039 3.305301 2.070214 4.945978 12.132873 43 H 4.146382 2.796708 2.086458 5.128195 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093150 0.000000 13 C 3.481700 2.537080 0.000000 14 C 4.058500 3.622980 1.516488 0.000000 15 C 4.629338 4.122989 2.682802 1.561083 0.000000 16 C 5.025313 5.057678 3.890801 2.586363 1.481426 17 C 5.716769 5.738301 4.980412 3.819991 2.454096 18 C 6.260993 5.853298 5.294532 4.365571 2.817839 19 C 5.704898 4.907130 4.481131 3.867750 2.423450 20 C 4.782412 3.852275 3.153299 2.666039 1.471742 21 C 5.471555 4.789645 2.596770 1.469707 1.577362 22 C 6.610521 6.175733 3.881263 2.616001 2.671822 23 C 8.507097 8.406347 6.082136 4.783872 4.869880 24 C 8.797261 8.378375 6.037016 4.829444 4.722907 25 C 10.196216 9.648280 7.316584 6.184800 5.963657 26 C 11.282780 10.874409 8.502466 7.332028 7.178470 27 C 12.574557 12.065821 9.706718 8.583206 8.357157 28 C 12.881153 12.164740 9.877776 8.846269 8.505132 29 C 11.952362 11.092041 8.887268 7.932178 7.518694 30 C 10.587261 9.787384 7.557484 6.560804 6.186079 31 C 14.280074 13.503381 11.240088 10.244270 9.867127 32 H 1.080356 3.137479 4.463971 4.873759 5.391537 33 H 3.152776 1.080372 2.872425 4.072012 4.445560 34 H 5.138578 5.500240 4.171075 2.766551 2.224154 35 H 7.323219 6.900751 6.326380 5.359054 3.800852 36 H 5.939371 4.879071 2.758613 2.181421 2.210491 37 H 9.279932 9.329124 7.023066 5.722470 5.843468 38 H 11.212683 10.992920 8.606613 7.387147 7.346650 39 H 13.428523 13.008414 10.625908 9.478756 9.294076 40 H 12.380985 11.369689 9.269410 8.414271 7.924126 41 H 9.909834 8.971980 6.838731 5.934306 5.485679 42 H 4.145100 2.665505 1.087020 2.177648 2.912378 43 H 3.901953 3.166200 1.093314 2.117244 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369415 1.346169 0.000000 20 C 2.442392 2.733631 2.358308 1.332827 0.000000 21 C 2.635647 3.735166 4.064149 3.638591 2.650383 22 C 3.088378 4.139105 4.661267 4.591755 3.875060 23 C 4.716086 5.576951 6.322585 6.625182 6.135164 24 C 4.820126 5.567394 6.005899 6.185863 5.769722 25 C 6.075349 6.647393 6.897928 7.102199 6.835430 26 C 7.137152 7.689862 8.054255 8.375378 8.134564 27 C 8.345681 8.795441 9.026548 9.347177 9.197913 28 C 8.632315 8.989485 8.995035 9.218596 9.148811 29 C 7.789064 8.126882 7.985824 8.088135 8.024984 30 C 6.479327 6.917596 6.872521 6.948668 6.786147 31 C 9.998294 10.283588 10.205807 10.433505 10.432258 32 H 5.543466 6.153809 6.823895 6.424992 5.615814 33 H 5.554443 6.156293 6.029227 4.912751 3.903007 34 H 1.082996 2.110159 3.400584 3.841914 3.432889 35 H 3.304210 2.190190 1.088596 2.162451 3.331260 36 H 3.477752 4.391191 4.382878 3.706803 2.727244 37 H 5.538716 6.343049 7.178226 7.586855 7.140627 38 H 7.180121 7.801621 8.349902 8.741133 8.442063 39 H 9.202471 9.649276 9.952451 10.335055 10.190197 40 H 8.292401 8.546805 8.225907 8.240682 8.248825 41 H 5.942053 6.362152 6.168192 6.101398 5.931907 42 H 4.316170 5.255655 5.274921 4.260186 2.958743 43 H 4.670111 5.864169 6.283160 5.524257 4.197157 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613877 2.216947 1.368231 0.000000 25 C 4.865887 3.587798 2.539924 1.475239 0.000000 26 C 6.101136 4.723535 3.020204 2.507350 1.401436 27 C 7.285838 5.975337 4.404335 3.778572 2.422152 28 C 7.450681 6.306143 5.207825 4.267558 2.792428 29 C 6.488070 5.517783 4.956003 3.765228 2.422362 30 C 5.126151 4.131379 3.775035 2.485998 1.400790 31 C 8.831454 7.726738 6.621633 5.705492 4.230374 32 H 6.296873 7.325032 9.051789 9.462767 10.891195 33 H 5.004949 6.456913 8.791553 8.601645 9.775821 34 H 2.958139 3.053654 4.256836 4.663262 6.006596 35 H 4.883054 5.287834 6.704105 6.300540 7.007274 36 H 1.085502 2.132783 4.487667 3.915022 4.949385 37 H 4.931486 3.482850 1.080120 2.213148 2.946132 38 H 6.298779 4.843967 2.718306 2.735410 2.162882 39 H 8.231345 6.870267 5.065260 4.654264 3.406316 40 H 6.948999 6.155074 5.899676 4.635164 3.406709 41 H 4.468460 3.732826 4.043500 2.677249 2.147343 42 H 2.751397 4.143583 6.476906 6.201939 7.348835 43 H 3.087869 4.117739 6.093368 6.142539 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914567 13.233837 13.614296 12.740336 11.365419 33 H 11.060171 12.182081 12.161521 11.015110 9.765868 34 H 6.922409 8.202397 8.661297 7.960896 6.634329 35 H 8.106294 8.962511 8.855261 7.870362 6.884544 36 H 6.273931 7.337927 7.316688 6.226620 4.934832 37 H 2.908711 4.244489 5.284229 5.315809 4.317778 38 H 1.084470 2.132746 3.385526 3.875026 3.404202 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874825 3.409114 2.155685 1.084226 2.150271 41 H 3.394494 3.874150 3.393410 2.147220 1.083366 42 H 8.616918 9.731625 9.749147 8.657152 7.387681 43 H 8.526323 9.742057 9.984973 9.069848 7.752561 31 32 33 34 35 31 C 0.000000 32 H 15.026636 0.000000 33 H 13.451746 4.168983 0.000000 34 H 10.057379 5.527533 6.131578 0.000000 35 H 9.979717 7.853044 7.020069 4.186049 0.000000 36 H 8.635827 6.862477 4.858589 3.969165 5.131874 37 H 6.626497 9.746331 9.768468 4.951605 7.502003 38 H 4.586214 11.769981 11.276524 6.804442 8.461629 39 H 2.674239 14.047467 13.163643 8.978556 9.868160 40 H 2.674212 13.214378 11.194918 8.584258 8.049108 41 H 4.599808 10.737199 8.879248 6.247439 6.224322 42 H 11.057745 5.194293 2.568199 4.800129 6.248927 43 H 11.347471 4.809826 3.514383 4.755704 7.300282 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627827 2.240302 0.000000 39 H 8.339356 4.694288 2.459221 0.000000 40 H 6.545338 6.338976 4.959202 4.302044 0.000000 41 H 4.125779 4.793309 4.296659 4.958209 2.482235 42 H 2.485727 7.482176 8.852158 10.702926 8.919348 43 H 3.242411 6.968733 8.564188 10.616269 9.503316 41 42 43 41 H 0.000000 42 H 6.563710 0.000000 43 H 7.116006 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4437218266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000031 0.000028 -0.000020 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2384 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2473 1730. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000373 -0.000000058 -0.000001120 2 9 0.000000180 0.000001314 -0.000000357 3 9 -0.000000224 0.000001268 0.000001637 4 8 -0.000000038 0.000000986 -0.000000229 5 1 0.000000022 0.000001497 -0.000001214 6 7 0.000001450 0.000003250 -0.000000718 7 7 0.000000686 0.000000905 0.000000605 8 7 -0.000000206 0.000001808 -0.000002276 9 7 -0.000002081 -0.000000601 -0.000000074 10 7 -0.000000277 -0.000004268 0.000001056 11 6 0.000000303 0.000004331 0.000000928 12 6 0.000000200 0.000000558 0.000000250 13 6 -0.000000347 0.000000628 -0.000000028 14 6 0.000000773 0.000000753 0.000000117 15 6 0.000000241 0.000000336 0.000000052 16 6 0.000000060 0.000001001 -0.000000033 17 6 0.000000223 0.000001606 0.000000692 18 6 0.000000893 0.000001139 0.000001516 19 6 0.000000381 0.000000428 0.000000991 20 6 0.000000332 0.000001876 -0.000000503 21 6 -0.000000620 -0.000000087 0.000000671 22 6 0.000001241 -0.000000731 -0.000000622 23 6 -0.000000186 0.000000456 -0.000000697 24 6 0.000000357 -0.000001932 0.000000491 25 6 -0.000000035 -0.000001257 -0.000000367 26 6 0.000000312 -0.000001667 -0.000000903 27 6 -0.000000650 -0.000002021 -0.000000337 28 6 -0.000000108 -0.000003678 0.000000054 29 6 -0.000000303 -0.000002335 0.000000989 30 6 -0.000001189 -0.000002293 0.000000012 31 6 -0.000001174 -0.000001843 -0.000000107 32 1 0.000000790 0.000002761 -0.000000662 33 1 0.000000202 0.000001480 0.000000500 34 1 0.000000067 0.000000739 -0.000000515 35 1 0.000000213 0.000001331 0.000000876 36 1 -0.000000062 0.000000441 0.000000300 37 1 -0.000000197 -0.000001021 -0.000001570 38 1 -0.000000494 -0.000002028 -0.000001083 39 1 -0.000000620 -0.000002762 -0.000000684 40 1 -0.000000246 -0.000002462 0.000001219 41 1 -0.000000051 -0.000001554 0.000000950 42 1 0.000000126 0.000000987 0.000000461 43 1 0.000000428 0.000000717 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004331 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002605 RMS 0.000000413 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 Trust test= 0.00D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00008 0.00048 0.00252 0.00323 0.00613 Eigenvalues --- 0.00973 0.01241 0.01306 0.01528 0.01720 Eigenvalues --- 0.01791 0.01816 0.01844 0.01900 0.02008 Eigenvalues --- 0.02082 0.02095 0.02118 0.02136 0.02160 Eigenvalues --- 0.02184 0.02199 0.02218 0.02270 0.02345 Eigenvalues --- 0.02397 0.02497 0.02566 0.02659 0.02939 Eigenvalues --- 0.03246 0.03517 0.03837 0.04814 0.05263 Eigenvalues --- 0.05492 0.05627 0.06270 0.06487 0.07140 Eigenvalues --- 0.07263 0.08017 0.08669 0.10084 0.11268 Eigenvalues --- 0.12193 0.12536 0.13207 0.14156 0.15009 Eigenvalues --- 0.15289 0.15415 0.15897 0.15957 0.15996 Eigenvalues --- 0.16186 0.17187 0.17703 0.18581 0.20834 Eigenvalues --- 0.20877 0.21650 0.22375 0.22400 0.23081 Eigenvalues --- 0.23199 0.23742 0.23918 0.23998 0.24489 Eigenvalues --- 0.25075 0.25352 0.27183 0.27695 0.28196 Eigenvalues --- 0.29418 0.30058 0.30272 0.31639 0.31911 Eigenvalues --- 0.32343 0.33278 0.34174 0.34406 0.34767 Eigenvalues --- 0.34871 0.34944 0.35159 0.35403 0.35439 Eigenvalues --- 0.35508 0.35560 0.35787 0.35898 0.35963 Eigenvalues --- 0.36184 0.36771 0.38129 0.39770 0.42026 Eigenvalues --- 0.42575 0.43353 0.45327 0.45782 0.45917 Eigenvalues --- 0.46500 0.47735 0.48645 0.48845 0.49157 Eigenvalues --- 0.50344 0.51593 0.52435 0.53024 0.53354 Eigenvalues --- 0.54252 0.55352 0.56246 0.59160 0.60006 Eigenvalues --- 0.62666 0.68809 1.29140 Eigenvalue 1 is 7.68D-05 Eigenvector: D76 D78 D80 D75 D77 1 0.40164 0.36113 0.32458 0.30343 0.26292 D79 D87 D57 D53 D45 1 0.22637 0.13350 0.13333 0.12891 -0.12875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.47330162D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98422. Iteration 1 RMS(Cart)= 0.00011363 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 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 0.00001 0.00001 2.53574 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00001 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00001 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00001 -0.00001 2.86574 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95002 0.00000 -0.00001 0.00000 -0.00000 2.95002 R22 2.77734 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00001 0.00001 2.78120 R25 2.98078 -0.00000 0.00000 -0.00001 -0.00001 2.98078 R26 2.54477 0.00000 -0.00000 -0.00000 -0.00000 2.54476 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74562 0.00000 0.00000 -0.00001 -0.00000 2.74561 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00001 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00001 2.64609 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 0.00000 0.00001 0.00001 1.55368 A2 1.87031 -0.00000 -0.00000 0.00001 0.00001 1.87031 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00001 1.79501 A5 1.91220 0.00000 0.00000 0.00000 0.00001 1.91221 A6 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00001 2.27349 A8 1.94956 0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99856 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00001 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00001 2.21696 A14 2.14201 -0.00000 0.00000 0.00001 0.00001 2.14202 A15 1.92404 0.00000 0.00001 -0.00000 0.00000 1.92404 A16 1.88823 -0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00001 1.90417 A18 1.96321 -0.00000 -0.00000 0.00001 0.00001 1.96322 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 -0.00000 -0.00000 -0.00000 -0.00001 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00001 2.00206 A24 2.11731 0.00000 -0.00000 0.00001 0.00001 2.11732 A25 2.10861 0.00000 -0.00000 0.00000 0.00000 2.10861 A26 2.03183 0.00000 0.00001 -0.00000 0.00001 2.03184 A27 2.14731 -0.00000 -0.00000 -0.00001 -0.00001 2.14729 A28 1.94764 0.00000 -0.00000 -0.00000 -0.00001 1.94763 A29 2.07650 -0.00000 -0.00001 0.00002 0.00001 2.07651 A30 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 -0.00000 0.00000 -0.00001 -0.00001 2.10963 A35 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 -0.00001 -0.00001 2.01781 A38 2.06517 0.00000 0.00000 0.00002 0.00002 2.06519 A39 2.18079 -0.00000 -0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 0.00000 0.00000 0.00001 0.00001 2.15296 A41 2.06056 0.00000 0.00000 0.00000 0.00000 2.06057 A42 2.12883 0.00000 0.00000 0.00001 0.00001 2.12884 A43 2.08532 -0.00000 -0.00000 -0.00001 -0.00001 2.08531 A44 2.18386 0.00000 0.00000 -0.00001 -0.00001 2.18385 A45 2.03210 -0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12828 -0.00000 -0.00000 0.00002 0.00002 2.12830 A47 1.93502 -0.00000 -0.00000 -0.00001 -0.00001 1.93501 A48 1.94958 0.00000 0.00000 0.00000 0.00000 1.94959 A49 1.99285 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 0.00000 -0.00001 -0.00001 1.93215 A53 2.09990 -0.00000 -0.00000 0.00000 -0.00000 2.09990 A54 2.25114 -0.00000 0.00000 0.00000 0.00001 2.25114 A55 1.99649 -0.00000 -0.00000 0.00000 0.00000 1.99649 A56 2.07836 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20832 -0.00000 0.00000 -0.00001 -0.00001 2.20832 A58 2.11660 -0.00000 -0.00000 -0.00000 -0.00000 2.11660 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 0.00000 0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00001 0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00001 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14170 -0.00000 -0.00001 -0.00001 -0.00003 3.14167 A77 3.14162 0.00000 0.00002 0.00000 0.00002 3.14164 D1 0.00858 -0.00000 -0.00001 0.00001 0.00000 0.00858 D2 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D3 -0.00895 -0.00000 0.00000 -0.00001 -0.00001 -0.00896 D4 3.13219 0.00000 0.00001 0.00001 0.00001 3.13220 D5 -0.89827 -0.00000 -0.00002 0.00002 0.00001 -0.89826 D6 1.64394 0.00000 -0.00002 0.00003 0.00001 1.64396 D7 2.86348 -0.00000 -0.00002 0.00002 0.00001 2.86348 D8 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D9 3.13457 0.00000 0.00001 -0.00000 0.00001 3.13458 D10 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D11 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D12 -0.00131 -0.00000 -0.00001 0.00001 -0.00000 -0.00131 D13 3.13370 0.00000 0.00002 -0.00000 0.00001 3.13371 D14 0.00507 0.00000 0.00001 -0.00000 0.00000 0.00507 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00281 0.00000 0.00001 -0.00000 0.00000 -0.00281 D17 3.13436 0.00000 0.00000 0.00000 0.00001 3.13436 D18 -3.13694 -0.00000 -0.00002 0.00000 -0.00002 -3.13696 D19 0.00023 -0.00000 -0.00002 0.00001 -0.00001 0.00022 D20 -0.82723 -0.00000 0.00001 -0.00001 -0.00000 -0.82724 D21 -2.98058 -0.00000 0.00001 -0.00003 -0.00001 -2.98059 D22 1.22565 0.00000 0.00001 -0.00002 -0.00001 1.22564 D23 2.30622 0.00000 0.00004 -0.00002 0.00002 2.30624 D24 0.15288 0.00000 0.00004 -0.00003 0.00000 0.15288 D25 -1.92408 0.00000 0.00004 -0.00003 0.00001 -1.92407 D26 -0.00564 0.00000 0.00001 -0.00001 0.00000 -0.00563 D27 -3.13541 0.00000 0.00000 0.00001 0.00002 -3.13539 D28 -0.00155 -0.00000 -0.00001 0.00000 -0.00001 -0.00156 D29 -3.13790 -0.00000 -0.00001 -0.00001 -0.00002 -3.13792 D30 1.20810 -0.00000 -0.00001 -0.00001 -0.00002 1.20808 D31 -1.29143 -0.00000 -0.00001 -0.00002 -0.00002 -1.29145 D32 -2.59553 -0.00000 -0.00001 -0.00002 -0.00002 -2.59556 D33 -2.96605 0.00000 -0.00001 -0.00001 -0.00001 -2.96606 D34 0.81761 0.00000 -0.00001 -0.00001 -0.00002 0.81759 D35 -0.48649 0.00000 -0.00001 -0.00001 -0.00002 -0.48651 D36 -0.86380 -0.00000 -0.00001 -0.00000 -0.00001 -0.86382 D37 2.91986 -0.00000 -0.00001 -0.00001 -0.00002 2.91984 D38 1.61575 -0.00000 -0.00001 -0.00001 -0.00002 1.61574 D39 -0.03984 0.00000 0.00001 -0.00003 -0.00002 -0.03985 D40 -2.56006 -0.00000 0.00000 0.00001 0.00001 -2.56005 D41 2.45082 0.00000 0.00001 -0.00002 -0.00001 2.45082 D42 -0.06940 0.00000 0.00000 0.00001 0.00001 -0.06938 D43 0.07407 -0.00000 -0.00000 0.00003 0.00003 0.07410 D44 2.66963 0.00000 0.00000 0.00001 0.00002 2.66965 D45 -2.39756 -0.00000 -0.00000 0.00003 0.00003 -2.39754 D46 0.19799 0.00000 0.00000 0.00001 0.00002 0.19801 D47 -2.86954 -0.00000 -0.00003 0.00002 -0.00000 -2.86955 D48 0.28715 0.00000 -0.00002 0.00002 -0.00000 0.28715 D49 -0.28054 -0.00000 -0.00002 -0.00001 -0.00003 -0.28056 D50 2.87616 0.00000 -0.00001 -0.00002 -0.00003 2.87613 D51 2.30015 -0.00000 -0.00003 0.00002 -0.00001 2.30014 D52 -0.82634 -0.00000 -0.00002 0.00001 -0.00001 -0.82635 D53 0.06115 -0.00000 0.00002 -0.00003 -0.00001 0.06114 D54 3.06599 0.00000 0.00003 -0.00002 0.00001 3.06600 D55 -2.48519 -0.00000 0.00001 -0.00000 0.00001 -2.48519 D56 0.51965 0.00000 0.00001 0.00001 0.00002 0.51967 D57 1.22829 0.00000 0.00002 -0.00004 -0.00001 1.22828 D58 -2.05006 0.00000 0.00003 -0.00002 0.00001 -2.05005 D59 -0.20681 0.00000 0.00002 0.00000 0.00002 -0.20680 D60 -2.55870 0.00000 0.00002 -0.00001 0.00001 -2.55869 D61 2.32188 0.00000 0.00000 0.00003 0.00003 2.32191 D62 -0.03001 0.00000 0.00000 0.00002 0.00002 -0.02999 D63 3.13388 -0.00000 0.00000 -0.00000 0.00000 3.13388 D64 -0.21012 0.00000 0.00001 -0.00001 0.00000 -0.21012 D65 -0.02291 -0.00000 -0.00001 0.00001 0.00000 -0.02291 D66 2.91626 0.00000 0.00000 0.00000 0.00000 2.91627 D67 -2.83404 0.00000 0.00001 0.00001 0.00002 -2.83402 D68 0.50738 -0.00000 0.00001 -0.00000 0.00000 0.50738 D69 0.50584 0.00000 0.00000 0.00002 0.00002 0.50586 D70 -2.43593 -0.00000 -0.00000 0.00000 0.00000 -2.43593 D71 -0.27010 -0.00000 -0.00001 -0.00001 -0.00002 -0.27012 D72 2.65667 0.00000 -0.00000 0.00001 0.00000 2.65668 D73 2.74734 0.00000 0.00000 0.00001 0.00002 2.74736 D74 -0.25196 0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11178 -0.00000 0.00001 -0.00007 -0.00006 -0.11184 D76 3.01654 0.00000 0.00002 -0.00009 -0.00007 3.01647 D77 1.20786 -0.00000 0.00001 -0.00006 -0.00005 1.20780 D78 -1.94700 0.00000 0.00002 -0.00008 -0.00007 -1.94707 D79 -2.72920 -0.00000 0.00001 -0.00005 -0.00005 -2.72924 D80 0.39913 0.00000 0.00001 -0.00008 -0.00006 0.39907 D81 0.00797 0.00000 0.00001 0.00000 0.00001 0.00798 D82 -3.13932 0.00000 0.00000 0.00001 0.00002 -3.13930 D83 -3.13311 0.00000 -0.00000 -0.00001 -0.00001 -3.13312 D84 0.00278 -0.00000 -0.00000 -0.00000 -0.00000 0.00278 D85 -3.06496 -0.00000 -0.00004 -0.00006 -0.00011 -3.06507 D86 0.07797 -0.00000 -0.00004 -0.00006 -0.00010 0.07786 D87 0.08257 -0.00000 -0.00004 -0.00007 -0.00011 0.08246 D88 -3.05769 -0.00000 -0.00004 -0.00007 -0.00011 -3.05780 D89 -3.13571 0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D90 0.01118 -0.00000 -0.00001 -0.00001 -0.00001 0.01116 D91 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D92 -3.13175 -0.00000 -0.00001 -0.00001 -0.00001 -3.13176 D93 3.13675 0.00000 0.00001 0.00000 0.00001 3.13676 D94 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D95 -0.00354 0.00000 0.00001 0.00000 0.00001 -0.00353 D96 3.13913 -0.00000 -0.00000 0.00000 -0.00000 3.13913 D97 -0.00232 -0.00000 -0.00001 0.00000 -0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00001 -3.14139 D99 3.13406 -0.00000 0.00000 0.00001 0.00001 3.13407 D100 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D101 -0.00098 0.00000 0.00000 0.00000 0.00001 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00001 -3.14109 D103 3.13809 0.00000 0.00000 0.00001 0.00001 3.13810 D104 -0.00202 0.00000 0.00000 0.00000 0.00001 -0.00201 D105 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00198 D106 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 -0.00001 -0.00000 -0.00001 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00001 -0.00000 -0.00001 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-1.598873D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649343 5.300012 7.297984 2 9 0 -1.111995 7.918877 3.843711 3 9 0 3.887950 9.620516 3.884562 4 8 0 3.115857 5.624324 4.903914 5 1 0 3.257208 5.387590 3.965648 6 7 0 5.254111 7.458809 0.949455 7 7 0 4.347910 6.054509 2.457205 8 7 0 4.950374 7.089384 3.081368 9 7 0 2.054700 7.542634 8.479395 10 7 0 -0.390956 9.414442 15.446128 11 6 0 4.553316 6.321963 1.180147 12 6 0 5.482187 7.915841 2.169095 13 6 0 4.939590 7.173946 4.533822 14 6 0 3.540196 6.926883 5.063336 15 6 0 2.419353 8.004989 4.927785 16 6 0 1.063671 7.508190 4.596208 17 6 0 0.116881 8.358397 4.155580 18 6 0 0.344759 9.789785 4.256396 19 6 0 1.632221 10.179278 4.202542 20 6 0 2.657982 9.344012 4.365549 21 6 0 3.076146 7.577601 6.296734 22 6 0 2.297325 6.917451 7.365209 23 6 0 1.011281 5.521790 8.873282 24 6 0 1.324748 6.764783 9.351574 25 6 0 0.953796 7.318438 10.667702 26 6 0 0.291581 6.537841 11.624866 27 6 0 -0.057465 7.072030 12.854812 28 6 0 0.257946 8.405286 13.144029 29 6 0 0.922309 9.194856 12.199335 30 6 0 1.265697 8.649928 10.971124 31 6 0 -0.101530 8.964230 14.419193 32 1 0 4.184570 5.675121 0.397338 33 1 0 6.010459 8.819367 2.437000 34 1 0 0.834933 6.457395 4.724228 35 1 0 -0.487163 10.425551 4.554297 36 1 0 3.703260 8.371878 6.689374 37 1 0 0.448425 4.732520 9.349629 38 1 0 0.048251 5.502032 11.415177 39 1 0 -0.569480 6.464460 13.592307 40 1 0 1.164221 10.226254 12.430081 41 1 0 1.779674 9.252030 10.231542 42 1 0 5.326177 8.148819 4.819806 43 1 0 5.585183 6.391957 4.942527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139596 0.000000 3 F 5.943868 5.281732 0.000000 4 O 2.826200 4.925823 4.195802 0.000000 5 H 3.700995 5.050962 4.280429 0.977941 0.000000 6 N 7.613053 7.008258 3.892843 4.855431 4.168331 7 N 5.593270 5.933702 3.868503 2.772977 1.977324 8 N 5.646106 6.166161 2.860156 2.972126 2.558294 9 N 2.566982 5.626640 5.365714 4.194046 5.144332 10 N 9.353267 11.720610 12.329692 11.738867 12.701420 11 C 6.848749 6.460685 4.317062 4.052090 3.211224 12 C 6.916557 6.803498 2.896608 4.281333 3.817091 13 C 4.688063 6.136192 2.741020 2.421631 2.518789 14 C 3.348982 4.910643 2.960760 1.379180 1.911655 15 C 3.677996 3.695003 2.419715 2.480575 2.911785 16 C 3.538171 2.338469 3.597904 2.802695 3.115471 17 C 4.645090 1.341856 3.985895 4.126623 4.327057 18 C 5.577747 2.406811 3.566667 5.044733 5.286418 19 C 5.778347 3.573359 2.345558 4.841560 5.065272 20 C 5.096123 4.063995 1.349305 3.786234 4.021477 21 C 2.868045 4.865626 3.263602 2.399337 3.203576 22 C 1.743705 5.002726 4.685248 2.898300 3.849529 23 C 1.714023 5.962459 7.068388 4.493955 5.398803 24 C 2.543255 6.132390 6.679328 4.928528 5.885513 25 C 3.989089 7.155059 7.740788 6.384808 7.345163 26 C 4.700813 8.026435 9.074638 7.347260 8.293470 27 C 6.077136 9.112032 10.125535 8.682315 9.635437 28 C 6.764242 9.413249 10.019553 9.154283 10.116559 29 C 6.302511 8.693847 8.838080 8.413294 9.366998 30 C 4.986089 7.549031 7.618242 7.027688 7.980330 31 C 8.197785 10.674953 11.283843 10.585230 11.547731 32 H 7.361181 6.705633 5.273979 4.631842 3.698041 33 H 7.418514 7.315672 2.691155 4.967161 4.657708 34 H 2.937179 2.588777 4.475632 2.434935 2.754514 35 H 6.193838 2.679321 4.498693 6.012966 6.304592 36 H 3.745042 5.611567 3.075740 3.328958 4.064926 37 H 2.444075 6.550032 8.098752 5.260692 6.107834 38 H 4.422170 8.032086 9.402944 7.198729 8.112089 39 H 6.774779 9.871412 11.138657 9.475004 10.415170 40 H 7.130331 9.177739 8.989522 9.034922 9.971956 41 H 4.923536 7.137467 6.698116 6.582496 7.508558 42 H 5.270311 6.515803 2.260324 3.356437 3.554519 43 H 4.715014 6.956369 3.797825 2.586179 2.717078 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184898 1.350374 0.000000 9 N 8.181885 6.613630 6.142399 0.000000 10 N 15.679439 14.228778 13.668321 7.617104 0.000000 11 C 1.355268 1.320833 2.088356 7.811026 15.411926 12 C 1.322277 2.198670 1.340932 7.190747 14.595179 13 C 3.609398 2.432193 1.454954 4.901639 12.349614 14 C 4.488259 2.864499 2.437870 3.775620 11.377358 15 C 4.915412 3.691541 3.263995 3.600093 10.978157 16 C 5.555271 4.180281 4.192446 4.007800 11.111728 17 C 6.122060 5.108227 5.111456 4.807909 11.351195 18 C 6.361686 5.763210 5.466676 5.080089 11.220172 19 C 5.576882 5.237832 4.670612 5.042008 11.449736 20 C 4.686531 4.161546 3.462301 4.531295 11.492616 21 C 5.775035 4.321941 3.753621 2.410100 9.955209 22 C 7.085023 5.388698 5.041778 1.300435 8.874856 23 C 9.194601 7.251409 7.177749 2.308176 7.766679 24 C 9.301460 7.561502 7.250242 1.377889 6.863521 25 C 10.628110 8.973839 8.577737 2.459866 5.388409 26 C 11.808441 10.036604 9.746790 3.743285 4.831432 27 C 13.042237 11.338117 10.981756 4.881289 3.508993 28 C 13.212310 11.681703 11.180682 5.072604 2.595983 29 C 12.179416 10.793777 10.188015 4.224939 3.509209 30 C 10.851731 9.419291 8.846491 2.838546 4.832664 31 C 14.573367 13.090193 12.553210 6.476996 1.158038 32 H 2.151812 2.100873 3.128995 8.564087 16.167376 33 H 2.153130 3.226285 2.128809 7.334072 14.511018 34 H 5.897531 4.200324 4.476076 4.094735 11.189552 35 H 7.399910 6.847024 6.547239 5.493512 10.939085 36 H 6.015439 4.867959 4.027132 2.570908 9.722668 37 H 10.054362 8.028646 8.069291 3.351740 7.732545 38 H 11.851636 9.951762 9.798106 4.099843 5.634574 39 H 13.955094 12.179462 11.888615 5.847277 3.488684 40 H 12.497628 11.269320 10.562828 4.858260 3.489148 41 H 10.071966 8.789783 8.115132 2.463270 5.650657 42 H 3.932038 3.305302 2.070217 4.945970 12.132854 43 H 4.146372 2.796701 2.086456 5.128138 12.456937 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481697 2.537076 0.000000 14 C 4.058509 3.622983 1.516486 0.000000 15 C 4.629381 4.123018 2.682803 1.561082 0.000000 16 C 5.025358 5.057702 3.890804 2.586368 1.481427 17 C 5.716836 5.738335 4.980412 3.819991 2.454093 18 C 6.261074 5.853346 5.294530 4.365567 2.817836 19 C 5.704958 4.907168 4.481122 3.867739 2.423445 20 C 4.782453 3.852301 3.153290 2.666031 1.471746 21 C 5.471574 4.789661 2.596771 1.469710 1.577358 22 C 6.610529 6.175738 3.881250 2.615996 2.671828 23 C 8.507092 8.406344 6.082116 4.783867 4.869896 24 C 8.797269 8.378379 6.036988 4.829437 4.722941 25 C 10.196234 9.648292 7.316550 6.184795 5.963711 26 C 11.282780 10.874414 8.502441 7.332020 7.178497 27 C 12.574565 12.065832 9.706689 8.583200 8.357200 28 C 12.881184 12.164763 9.877735 8.846267 8.505209 29 C 11.952415 11.092074 8.887222 7.932183 7.518801 30 C 10.587308 9.787410 7.557438 6.560807 6.186179 31 C 14.280109 13.503405 11.240043 10.244268 9.867209 32 H 1.080355 3.137476 4.463970 4.873773 5.391589 33 H 3.152772 1.080372 2.872426 4.072019 4.445589 34 H 5.138601 5.500250 4.171080 2.766561 2.224156 35 H 7.323302 6.900796 6.326373 5.359050 3.800848 36 H 5.939388 4.879086 2.758615 2.181422 2.210480 37 H 9.279919 9.329114 7.023042 5.722463 5.843484 38 H 11.212659 10.992915 8.606598 7.387135 7.346643 39 H 13.428517 13.008419 10.625882 9.478746 9.294100 40 H 12.381052 11.369726 9.269352 8.414276 7.924254 41 H 9.909901 8.972016 6.838678 5.934316 5.485812 42 H 4.145097 2.665499 1.087021 2.177651 2.912383 43 H 3.901941 3.166189 1.093314 2.117242 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346631 0.000000 18 C 2.416192 1.452915 0.000000 19 C 2.759155 2.369402 1.346166 0.000000 20 C 2.442392 2.733628 2.358311 1.332827 0.000000 21 C 2.635652 3.735162 4.064137 3.638582 2.650386 22 C 3.088404 4.139128 4.661280 4.591769 3.875078 23 C 4.716131 5.577007 6.322631 6.625222 6.135199 24 C 4.820199 5.567486 6.005985 6.185939 5.769781 25 C 6.075452 6.647532 6.898067 7.102320 6.835519 26 C 7.137207 7.689940 8.054335 8.375456 8.134625 27 C 8.345760 8.795554 9.026668 9.347288 9.197996 28 C 8.632452 8.989679 8.995243 9.218778 9.148939 29 C 7.789247 8.127139 7.986100 8.088372 8.025149 30 C 6.479501 6.917833 6.872770 6.948881 6.786297 31 C 9.998439 10.283798 10.206036 10.433705 10.432397 32 H 5.543524 6.153896 6.823997 6.425068 5.615864 33 H 5.554464 6.156319 6.029267 4.912786 3.903031 34 H 1.082996 2.110158 3.400582 3.841905 3.432888 35 H 3.304215 2.190199 1.088595 2.162445 3.331260 36 H 3.477748 4.391174 4.382850 3.706782 2.727235 37 H 5.538762 6.343111 7.178279 7.586900 7.140662 38 H 7.180117 7.801621 8.349903 8.741149 8.442083 39 H 9.202519 9.649348 9.952530 10.335136 10.190260 40 H 8.292619 8.547115 8.226247 8.240972 8.249020 41 H 5.942275 6.362451 6.168511 6.101669 5.932096 42 H 4.316174 5.255652 5.274914 4.260175 2.958732 43 H 4.670115 5.864170 6.283156 5.524245 4.197146 21 22 23 24 25 21 C 0.000000 22 C 1.477836 0.000000 23 C 3.889553 2.424059 0.000000 24 C 3.613878 2.216948 1.368231 0.000000 25 C 4.865891 3.587801 2.539919 1.475240 0.000000 26 C 6.101138 4.723535 3.020188 2.507348 1.401436 27 C 7.285842 5.975338 4.404320 3.778570 2.422151 28 C 7.450689 6.306147 5.207816 4.267557 2.792426 29 C 6.488084 5.517791 4.956002 3.765230 2.422362 30 C 5.126161 4.131387 3.775038 2.486001 1.400789 31 C 8.831461 7.726740 6.621621 5.705489 4.230370 32 H 6.296897 7.325046 9.051790 9.462784 10.891224 33 H 5.004969 6.456926 8.791559 8.601658 9.775841 34 H 2.958154 3.053690 4.256889 4.663340 6.006697 35 H 4.883040 5.287851 6.704166 6.300644 7.007441 36 H 1.085501 2.132783 4.487672 3.915019 4.949381 37 H 4.931488 3.482855 1.080121 2.213151 2.946131 38 H 6.298777 4.843964 2.718280 2.735406 2.162883 39 H 8.231346 6.870264 5.065237 4.654258 3.406313 40 H 6.949011 6.155081 5.899676 4.635165 3.406706 41 H 4.468475 3.732839 4.043512 2.677256 2.147344 42 H 2.751408 4.143584 6.476904 6.201928 7.348818 43 H 3.087862 4.117711 6.093325 6.142475 7.421977 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400251 0.000000 29 C 2.790621 2.428167 1.399016 0.000000 30 C 2.416028 2.790842 2.407681 1.386854 0.000000 31 C 3.721581 2.455535 1.437944 2.455444 3.722536 32 H 11.914572 13.233853 13.614342 12.740409 11.365485 33 H 11.060189 12.182105 12.161552 11.015146 9.765897 34 H 6.922464 8.202472 8.661423 7.961065 6.634491 35 H 8.106397 8.962661 8.855516 7.870695 6.884840 36 H 6.273940 7.337934 7.316685 6.226608 4.934816 37 H 2.908691 4.244471 5.284218 5.315810 4.317784 38 H 1.084472 2.132749 3.385526 3.875027 3.404204 39 H 2.148869 1.084067 2.156941 3.408939 3.874886 40 H 3.874824 3.409111 2.155685 1.084226 2.150269 41 H 3.394495 3.874148 3.393408 2.147220 1.083366 42 H 8.616916 9.731618 9.749125 8.657119 7.387647 43 H 8.526262 9.741982 9.984868 9.069725 7.752443 31 32 33 34 35 31 C 0.000000 32 H 15.026687 0.000000 33 H 13.451779 4.168977 0.000000 34 H 10.057511 5.527567 6.131589 0.000000 35 H 9.979997 7.853151 7.020104 4.186057 0.000000 36 H 8.635821 6.862498 4.858611 3.969174 5.131839 37 H 6.626484 9.746322 9.768468 4.951658 7.502075 38 H 4.586215 11.769956 11.276537 6.804439 8.461642 39 H 2.674241 14.047465 13.163664 8.978600 9.868264 40 H 2.674210 13.214470 11.194955 8.584456 8.049519 41 H 4.599802 10.737289 8.879280 6.247642 6.224694 42 H 11.057719 5.194292 2.568197 4.800138 6.248914 43 H 11.347357 4.809814 3.514376 4.755714 7.300273 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627844 2.240262 0.000000 39 H 8.339366 4.694259 2.459219 0.000000 40 H 6.545314 6.338979 4.959203 4.302044 0.000000 41 H 4.125749 4.793325 4.296662 4.958207 2.482230 42 H 2.485740 7.482170 8.852170 10.702926 8.919299 43 H 3.242406 6.968684 8.564157 10.616206 9.503168 41 42 43 41 H 0.000000 42 H 6.563661 0.000000 43 H 7.115869 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278147 0.0637794 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4390891452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000030 -0.000037 0.000020 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. B after Tr= -0.000022 -0.000005 -0.000001 Rot= 1.000000 0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2474 1731. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001069 -0.000002294 -0.000002595 2 9 0.000001766 0.000002336 0.000000100 3 9 0.000000807 0.000001991 -0.000000219 4 8 0.000000610 0.000000469 -0.000000149 5 1 0.000000273 0.000001948 -0.000000959 6 7 0.000000992 0.000003096 0.000001407 7 7 0.000001086 0.000001578 -0.000002394 8 7 0.000000523 0.000003574 0.000002660 9 7 -0.000002287 -0.000000681 0.000003074 10 7 -0.000000586 -0.000002776 0.000001089 11 6 -0.000000399 0.000002399 -0.000000753 12 6 0.000000605 0.000000923 -0.000002682 13 6 0.000001890 0.000000233 -0.000000713 14 6 -0.000001635 0.000000738 0.000000434 15 6 0.000001207 0.000001189 -0.000002858 16 6 0.000001773 0.000000757 0.000001102 17 6 -0.000004656 -0.000000742 0.000000166 18 6 0.000000780 0.000002042 -0.000001400 19 6 0.000003784 0.000002027 0.000001001 20 6 -0.000002522 0.000000754 0.000004150 21 6 0.000000453 0.000000920 -0.000001087 22 6 0.000000618 -0.000001520 0.000000194 23 6 0.000000809 0.000000252 -0.000001733 24 6 0.000000019 0.000000005 0.000000576 25 6 -0.000000308 -0.000001414 -0.000001179 26 6 0.000000072 -0.000001669 -0.000001339 27 6 -0.000001158 -0.000005190 -0.000001167 28 6 -0.000000119 -0.000001146 0.000000519 29 6 0.000000894 -0.000001846 -0.000001827 30 6 -0.000000605 -0.000002315 0.000000843 31 6 -0.000001381 -0.000004206 0.000001781 32 1 0.000000333 0.000002568 -0.000000511 33 1 -0.000000017 0.000001620 0.000001470 34 1 0.000000020 0.000000553 -0.000000380 35 1 -0.000000886 0.000000695 0.000001888 36 1 0.000000434 -0.000000134 0.000001123 37 1 0.000000167 -0.000000429 -0.000001895 38 1 -0.000000249 -0.000000616 -0.000000372 39 1 -0.000000622 -0.000002632 0.000000057 40 1 -0.000000631 -0.000002209 0.000001624 41 1 -0.000000314 -0.000001704 0.000000697 42 1 -0.000000734 0.000000178 0.000000419 43 1 0.000000262 0.000000680 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005190 RMS 0.000001617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002465 RMS 0.000000703 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 2.30D-10 DEPred=-1.60D-10 R=-1.44D+00 Trust test=-1.44D+00 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00035 0.00197 0.00272 0.00333 0.00750 Eigenvalues --- 0.00960 0.01240 0.01456 0.01563 0.01620 Eigenvalues --- 0.01790 0.01830 0.01876 0.01973 0.02011 Eigenvalues --- 0.02084 0.02096 0.02122 0.02143 0.02159 Eigenvalues --- 0.02178 0.02198 0.02211 0.02270 0.02364 Eigenvalues --- 0.02496 0.02545 0.02639 0.02835 0.03120 Eigenvalues --- 0.03317 0.03581 0.03870 0.05107 0.05201 Eigenvalues --- 0.05495 0.05672 0.06316 0.06631 0.07141 Eigenvalues --- 0.07334 0.08148 0.08866 0.10210 0.11414 Eigenvalues --- 0.12291 0.12901 0.13787 0.14276 0.15057 Eigenvalues --- 0.15137 0.15375 0.15887 0.15973 0.15985 Eigenvalues --- 0.16194 0.17185 0.17869 0.18620 0.20589 Eigenvalues --- 0.20980 0.21658 0.22308 0.22755 0.22945 Eigenvalues --- 0.23276 0.23749 0.23934 0.24377 0.24497 Eigenvalues --- 0.25195 0.25758 0.27415 0.28035 0.28633 Eigenvalues --- 0.29385 0.29743 0.30308 0.31546 0.31916 Eigenvalues --- 0.32734 0.32956 0.34280 0.34517 0.34636 Eigenvalues --- 0.34906 0.35082 0.35264 0.35419 0.35438 Eigenvalues --- 0.35508 0.35630 0.35773 0.35888 0.35965 Eigenvalues --- 0.36252 0.37079 0.37862 0.40377 0.42446 Eigenvalues --- 0.42595 0.43703 0.45135 0.45987 0.46032 Eigenvalues --- 0.46873 0.47618 0.48210 0.49009 0.49392 Eigenvalues --- 0.49974 0.51910 0.52335 0.52834 0.53076 Eigenvalues --- 0.54932 0.55397 0.56003 0.59188 0.59810 Eigenvalues --- 0.63256 0.67979 1.29300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.45761019D-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= 3.51091358D-04 Quartic linear search produced a step of -0.70825. Iteration 1 RMS(Cart)= 0.00022702 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00001 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00001 -0.00001 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00001 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00001 2.49873 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00001 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86574 0.00000 0.00000 0.00001 0.00001 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95002 0.00000 0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78120 -0.00000 -0.00001 -0.00000 -0.00001 2.78119 R25 2.98078 0.00000 0.00001 0.00001 0.00001 2.98079 R26 2.54476 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74561 0.00000 0.00000 0.00001 0.00001 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 0.00000 0.00000 0.00000 0.00001 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00001 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00001 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00001 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00001 2.71733 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55368 -0.00000 -0.00000 -0.00001 -0.00001 1.55367 A2 1.87031 -0.00000 -0.00000 -0.00001 -0.00001 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91221 -0.00000 -0.00000 -0.00000 -0.00001 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09747 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00001 1.92419 A13 2.21696 0.00000 0.00001 0.00000 0.00001 2.21697 A14 2.14202 -0.00000 -0.00001 -0.00001 -0.00001 2.14201 A15 1.92404 0.00000 -0.00000 0.00001 0.00001 1.92405 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 0.00000 0.00000 0.00001 1.90418 A18 1.96322 -0.00000 -0.00000 -0.00001 -0.00002 1.96320 A19 1.87323 -0.00000 0.00000 0.00000 0.00001 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 0.00000 0.00000 0.00001 2.00569 A23 2.00206 0.00000 0.00000 0.00000 0.00001 2.00206 A24 2.11732 0.00000 -0.00000 -0.00001 -0.00001 2.11731 A25 2.10861 0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 -0.00000 0.00001 0.00001 2.03185 A27 2.14729 0.00000 0.00001 0.00001 0.00002 2.14731 A28 1.94763 0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07651 -0.00000 -0.00001 -0.00003 -0.00003 2.07648 A30 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A31 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A32 2.08542 -0.00000 -0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00001 0.00001 2.10964 A35 2.07425 0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00001 2.08176 A37 2.01781 0.00000 0.00001 0.00000 0.00001 2.01782 A38 2.06519 -0.00000 -0.00001 -0.00001 -0.00002 2.06517 A39 2.18079 0.00000 0.00000 0.00001 0.00001 2.18079 A40 2.15296 -0.00000 -0.00001 0.00000 -0.00000 2.15296 A41 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 A42 2.12884 -0.00000 -0.00001 -0.00000 -0.00001 2.12883 A43 2.08531 0.00000 0.00001 -0.00000 0.00001 2.08531 A44 2.18385 0.00000 0.00000 0.00001 0.00001 2.18386 A45 2.03210 0.00000 0.00000 0.00001 0.00001 2.03210 A46 2.12830 -0.00000 -0.00001 -0.00002 -0.00003 2.12827 A47 1.93501 0.00000 0.00001 0.00001 0.00001 1.93503 A48 1.94959 -0.00000 -0.00000 0.00000 -0.00000 1.94958 A49 1.99285 0.00000 0.00000 -0.00000 0.00000 1.99285 A50 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A52 1.93215 0.00000 0.00000 0.00001 0.00001 1.93216 A53 2.09990 -0.00000 0.00000 -0.00001 -0.00001 2.09989 A54 2.25114 -0.00000 -0.00000 0.00000 -0.00000 2.25114 A55 1.99649 -0.00000 -0.00000 -0.00001 -0.00001 1.99648 A56 2.07837 -0.00000 -0.00000 -0.00000 -0.00001 2.07836 A57 2.20832 0.00000 0.00000 0.00001 0.00001 2.20833 A58 2.11660 0.00000 0.00000 0.00000 0.00001 2.11660 A59 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00001 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00001 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00001 -0.00001 2.07524 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10224 0.00000 0.00000 0.00001 0.00001 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00001 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00000 0.00001 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00001 -0.00001 2.09337 A72 2.10251 0.00000 0.00000 0.00000 0.00001 2.10252 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07834 A75 2.09864 -0.00000 0.00000 -0.00000 0.00000 2.09864 A76 3.14167 0.00000 0.00002 0.00000 0.00002 3.14169 A77 3.14164 -0.00000 -0.00001 0.00002 0.00001 3.14165 D1 0.00858 -0.00000 -0.00000 -0.00001 -0.00001 0.00857 D2 3.13759 0.00000 0.00001 0.00002 0.00003 3.13762 D3 -0.00896 0.00000 0.00000 0.00001 0.00002 -0.00894 D4 3.13220 -0.00000 -0.00001 0.00003 0.00003 3.13223 D5 -0.89826 -0.00000 -0.00000 -0.00003 -0.00003 -0.89829 D6 1.64396 0.00000 -0.00001 -0.00004 -0.00005 1.64391 D7 2.86348 -0.00000 -0.00000 -0.00003 -0.00003 2.86345 D8 -0.00672 -0.00000 0.00000 -0.00001 -0.00001 -0.00672 D9 3.13458 0.00000 -0.00000 0.00001 0.00000 3.13458 D10 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D11 -3.13145 0.00000 0.00000 0.00001 0.00001 -3.13144 D12 -0.00131 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D13 3.13371 -0.00000 -0.00001 0.00002 0.00001 3.13372 D14 0.00507 0.00000 -0.00000 0.00001 0.00001 0.00508 D15 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D16 -0.00281 0.00000 -0.00000 0.00001 0.00001 -0.00280 D17 3.13436 0.00000 -0.00000 -0.00000 -0.00001 3.13436 D18 -3.13696 0.00000 0.00001 -0.00002 -0.00001 -3.13697 D19 0.00022 -0.00000 0.00001 -0.00003 -0.00003 0.00019 D20 -0.82724 -0.00000 0.00000 0.00001 0.00002 -0.82722 D21 -2.98059 0.00000 0.00001 0.00003 0.00004 -2.98055 D22 1.22564 0.00000 0.00000 0.00003 0.00003 1.22567 D23 2.30624 -0.00000 -0.00001 0.00005 0.00004 2.30627 D24 0.15288 0.00000 -0.00000 0.00006 0.00006 0.15294 D25 -1.92407 0.00000 -0.00001 0.00006 0.00005 -1.92402 D26 -0.00563 0.00000 -0.00000 0.00001 0.00001 -0.00563 D27 -3.13539 -0.00000 -0.00001 -0.00002 -0.00004 -3.13542 D28 -0.00156 0.00000 0.00001 -0.00000 0.00001 -0.00155 D29 -3.13792 0.00000 0.00001 -0.00000 0.00001 -3.13791 D30 1.20808 0.00000 0.00001 -0.00000 0.00001 1.20809 D31 -1.29145 0.00000 0.00002 -0.00000 0.00002 -1.29144 D32 -2.59556 0.00000 0.00002 -0.00000 0.00002 -2.59554 D33 -2.96606 0.00000 0.00001 -0.00001 -0.00000 -2.96606 D34 0.81759 0.00000 0.00001 -0.00001 0.00000 0.81760 D35 -0.48651 0.00000 0.00001 -0.00001 0.00000 -0.48651 D36 -0.86382 -0.00000 0.00001 -0.00001 -0.00000 -0.86382 D37 2.91984 -0.00000 0.00001 -0.00001 0.00000 2.91984 D38 1.61574 -0.00000 0.00001 -0.00001 0.00000 1.61574 D39 -0.03985 0.00000 0.00001 0.00004 0.00005 -0.03980 D40 -2.56005 0.00000 -0.00000 -0.00000 -0.00001 -2.56006 D41 2.45082 0.00000 0.00001 0.00004 0.00004 2.45086 D42 -0.06938 -0.00000 -0.00001 -0.00001 -0.00002 -0.06940 D43 0.07410 -0.00000 -0.00002 -0.00003 -0.00005 0.07405 D44 2.66965 -0.00000 -0.00001 -0.00001 -0.00002 2.66963 D45 -2.39754 -0.00000 -0.00002 -0.00003 -0.00005 -2.39759 D46 0.19801 -0.00000 -0.00001 -0.00001 -0.00002 0.19799 D47 -2.86955 0.00000 0.00000 -0.00006 -0.00005 -2.86960 D48 0.28715 -0.00000 0.00000 -0.00004 -0.00004 0.28711 D49 -0.28056 0.00000 0.00002 -0.00001 0.00000 -0.28056 D50 2.87613 0.00000 0.00002 0.00000 0.00002 2.87615 D51 2.30014 0.00000 0.00001 -0.00006 -0.00005 2.30010 D52 -0.82635 0.00000 0.00001 -0.00004 -0.00003 -0.82638 D53 0.06114 0.00000 0.00001 0.00007 0.00008 0.06122 D54 3.06600 -0.00000 -0.00000 0.00005 0.00005 3.06605 D55 -2.48519 0.00000 -0.00000 0.00003 0.00002 -2.48516 D56 0.51967 -0.00000 -0.00002 0.00001 -0.00001 0.51966 D57 1.22828 0.00000 0.00001 0.00008 0.00009 1.22836 D58 -2.05005 0.00000 -0.00001 0.00006 0.00005 -2.05000 D59 -0.20680 -0.00000 -0.00001 0.00002 0.00001 -0.20679 D60 -2.55869 -0.00000 -0.00000 0.00003 0.00003 -2.55867 D61 2.32191 -0.00000 -0.00002 -0.00002 -0.00005 2.32186 D62 -0.02999 -0.00000 -0.00001 -0.00001 -0.00003 -0.03002 D63 3.13388 -0.00000 -0.00000 0.00001 0.00000 3.13389 D64 -0.21012 0.00000 -0.00000 0.00002 0.00001 -0.21010 D65 -0.02291 -0.00000 -0.00000 -0.00001 -0.00001 -0.02293 D66 2.91627 0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83402 -0.00000 -0.00002 0.00000 -0.00001 -2.83403 D68 0.50738 0.00000 -0.00000 0.00001 0.00001 0.50739 D69 0.50586 -0.00000 -0.00002 -0.00001 -0.00003 0.50584 D70 -2.43593 -0.00000 -0.00000 0.00000 0.00000 -2.43593 D71 -0.27012 0.00000 0.00002 0.00000 0.00002 -0.27010 D72 2.65668 -0.00000 -0.00000 -0.00001 -0.00002 2.65666 D73 2.74736 -0.00000 -0.00001 -0.00002 -0.00003 2.74733 D74 -0.25196 0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11184 -0.00000 0.00004 0.00009 0.00013 -0.11171 D76 3.01647 0.00000 0.00005 0.00012 0.00018 3.01665 D77 1.20780 -0.00000 0.00004 0.00007 0.00011 1.20791 D78 -1.94707 0.00000 0.00005 0.00011 0.00016 -1.94691 D79 -2.72924 -0.00000 0.00003 0.00006 0.00010 -2.72915 D80 0.39907 0.00000 0.00004 0.00010 0.00014 0.39921 D81 0.00798 -0.00000 -0.00001 -0.00001 -0.00002 0.00797 D82 -3.13930 -0.00000 -0.00001 -0.00001 -0.00002 -3.13932 D83 -3.13312 0.00000 0.00001 -0.00004 -0.00003 -3.13315 D84 0.00278 -0.00000 0.00000 -0.00003 -0.00003 0.00275 D85 -3.06507 0.00000 0.00007 -0.00034 -0.00027 -3.06534 D86 0.07786 0.00000 0.00007 -0.00034 -0.00027 0.07759 D87 0.08246 0.00000 0.00008 -0.00034 -0.00027 0.08219 D88 -3.05780 0.00000 0.00008 -0.00034 -0.00027 -3.05806 D89 -3.13571 -0.00000 0.00000 -0.00002 -0.00001 -3.13572 D90 0.01116 0.00000 0.00001 -0.00004 -0.00003 0.01113 D91 0.00455 -0.00000 0.00000 -0.00002 -0.00001 0.00454 D92 -3.13176 0.00000 0.00001 -0.00004 -0.00003 -3.13179 D93 3.13676 0.00000 -0.00001 0.00002 0.00001 3.13677 D94 -0.00377 0.00000 0.00000 0.00001 0.00001 -0.00376 D95 -0.00353 -0.00000 -0.00001 0.00002 0.00001 -0.00352 D96 3.13913 -0.00000 0.00000 0.00001 0.00001 3.13914 D97 -0.00232 0.00000 0.00000 0.00000 0.00001 -0.00231 D98 -3.14139 0.00000 0.00001 -0.00000 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00000 0.00003 0.00003 3.13409 D100 -0.00500 0.00000 -0.00000 0.00002 0.00002 -0.00498 D101 -0.00098 -0.00000 -0.00000 0.00001 0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D103 3.13810 -0.00000 -0.00001 0.00001 0.00001 3.13811 D104 -0.00201 -0.00000 -0.00001 0.00001 0.00000 -0.00200 D105 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00001 -0.00001 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00001 -0.00001 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001053 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-5.580121D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649644 5.299850 7.298073 2 9 0 -1.112043 7.918812 3.844167 3 9 0 3.887885 9.620504 3.884525 4 8 0 3.115971 5.624263 4.903874 5 1 0 3.257241 5.387585 3.965580 6 7 0 5.253974 7.458947 0.949336 7 7 0 4.347844 6.054591 2.457076 8 7 0 4.950343 7.089441 3.081252 9 7 0 2.054799 7.542562 8.479394 10 7 0 -0.391247 9.414671 15.445902 11 6 0 4.553180 6.322097 1.180019 12 6 0 5.482116 7.915926 2.168979 13 6 0 4.939646 7.173939 4.533710 14 6 0 3.540288 6.926827 5.063311 15 6 0 2.419426 8.004919 4.927855 16 6 0 1.063715 7.508113 4.596405 17 6 0 0.116861 8.358324 4.155916 18 6 0 0.344741 9.789716 4.256754 19 6 0 1.632194 10.179232 4.202792 20 6 0 2.657978 9.343970 4.365659 21 6 0 3.076311 7.577503 6.296758 22 6 0 2.297521 6.917336 7.365251 23 6 0 1.011511 5.521672 8.873338 24 6 0 1.324861 6.764713 9.351581 25 6 0 0.953805 7.318429 10.667654 26 6 0 0.291315 6.537950 11.624723 27 6 0 -0.057809 7.072192 12.854623 28 6 0 0.257793 8.405396 13.143891 29 6 0 0.922423 9.194852 12.199285 30 6 0 1.265887 8.649864 10.971122 31 6 0 -0.101769 8.964397 14.419009 32 1 0 4.184390 5.675286 0.397205 33 1 0 6.010398 8.819441 2.436902 34 1 0 0.835004 6.457311 4.724422 35 1 0 -0.487167 10.425447 4.554779 36 1 0 3.703441 8.371771 6.689393 37 1 0 0.448707 4.732379 9.349705 38 1 0 0.047810 5.502193 11.414994 39 1 0 -0.570038 6.464716 13.592049 40 1 0 1.164476 10.226208 12.430072 41 1 0 1.780071 9.251877 10.231612 42 1 0 5.326213 8.148816 4.819706 43 1 0 5.585289 6.391957 4.942347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139587 0.000000 3 F 5.943912 5.281729 0.000000 4 O 2.826224 4.925854 4.195815 0.000000 5 H 3.701023 5.050989 4.280407 0.977941 0.000000 6 N 7.613104 7.008402 3.892796 4.855460 4.168359 7 N 5.593315 5.933777 3.868450 2.772998 1.977346 8 N 5.646134 6.166232 2.860130 2.972140 2.558309 9 N 2.566988 5.626347 5.365712 4.194079 5.144347 10 N 9.353295 11.719958 12.329590 11.738915 12.701444 11 C 6.848802 6.460800 4.316996 4.052115 3.211249 12 C 6.916596 6.803617 2.896594 4.281357 3.817114 13 C 4.688073 6.136224 2.741044 2.421634 2.518793 14 C 3.348993 4.910655 2.960786 1.379181 1.911647 15 C 3.678029 3.695005 2.419716 2.480579 2.911759 16 C 3.538185 2.338473 3.597903 2.802710 3.115468 17 C 4.645088 1.341850 3.985897 4.126644 4.327067 18 C 5.577750 2.406809 3.566659 5.044747 5.286416 19 C 5.778359 3.573365 2.345552 4.841575 5.065266 20 C 5.096145 4.063999 1.349308 3.786245 4.021462 21 C 2.868051 4.865594 3.263644 2.399343 3.203571 22 C 1.743709 5.002611 4.685278 2.898323 3.849540 23 C 1.714024 5.962241 7.068395 4.493987 5.398830 24 C 2.543267 6.132051 6.679321 4.928569 5.885539 25 C 3.989102 7.154591 7.740750 6.384850 7.345186 26 C 4.700835 8.025786 9.074586 7.347333 8.293522 27 C 6.077158 9.111339 10.125466 8.682384 9.635484 28 C 6.764263 9.412655 10.019477 9.154330 10.116583 29 C 6.302522 8.693408 8.838008 8.413310 9.366993 30 C 4.986097 7.548674 7.618194 7.027701 7.980324 31 C 8.197810 10.674324 11.283757 10.585279 11.547757 32 H 7.361240 6.705755 5.273903 4.631866 3.698064 33 H 7.418536 7.315784 2.691167 4.967174 4.657721 34 H 2.937181 2.588789 4.475634 2.434950 2.754521 35 H 6.193817 2.679302 4.498694 6.012972 6.304585 36 H 3.745033 5.611539 3.075815 3.328963 4.064925 37 H 2.444068 6.549828 8.098759 5.260719 6.107860 38 H 4.422201 8.031360 9.402906 7.198833 8.112173 39 H 6.774810 9.870632 11.138586 9.475094 10.415238 40 H 7.130344 9.177384 8.989450 9.034926 9.971938 41 H 4.923534 7.137285 6.698080 6.582477 7.508524 42 H 5.270300 6.515805 2.260358 3.356430 3.554514 43 H 4.715023 6.956403 3.797853 2.586188 2.717102 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184901 1.350376 0.000000 9 N 8.181900 6.613655 6.142428 0.000000 10 N 15.679407 14.228800 13.668352 7.617098 0.000000 11 C 1.355270 1.320832 2.088359 7.811038 15.411905 12 C 1.322274 2.198668 1.340933 7.190775 14.595182 13 C 3.609400 2.432196 1.454953 4.901698 12.349706 14 C 4.488280 2.864508 2.437879 3.775636 11.377370 15 C 4.915421 3.691521 3.263983 3.600022 10.978006 16 C 5.555340 4.180307 4.192476 4.007622 11.111412 17 C 6.122170 5.108274 5.111508 4.807654 11.350676 18 C 6.361766 5.763231 5.466704 5.079832 11.219598 19 C 5.576936 5.237837 4.670628 5.041820 11.449297 20 C 4.686552 4.161532 3.462302 4.531193 11.492370 21 C 5.775049 4.321946 3.753622 2.410105 9.955199 22 C 7.085049 5.388723 5.041798 1.300437 8.874857 23 C 9.194636 7.251451 7.177782 2.308167 7.766710 24 C 9.301484 7.561541 7.250282 1.377886 6.863531 25 C 10.628118 8.973872 8.577776 2.459859 5.388419 26 C 11.808476 10.036673 9.746875 3.743289 4.831442 27 C 13.042258 11.338179 10.981834 4.881290 3.509005 28 C 13.212296 11.681730 11.180718 5.072598 2.595987 29 C 12.179370 10.793766 10.188004 4.224918 3.509212 30 C 10.851697 9.419283 8.846479 2.838523 4.832668 31 C 14.573347 13.090221 12.553248 6.476993 1.158039 32 H 2.151815 2.100870 3.128998 8.564090 16.167335 33 H 2.153130 3.226280 2.128803 7.334091 14.511012 34 H 5.897613 4.200368 4.476115 4.094567 11.189272 35 H 7.400003 6.847048 6.547269 5.493198 10.938347 36 H 6.015451 4.867965 4.027135 2.570936 9.722683 37 H 10.054400 8.028689 8.069322 3.351731 7.732594 38 H 11.851710 9.951872 9.798237 4.099861 5.634578 39 H 13.955136 12.179549 11.888723 5.847287 3.488692 40 H 12.497561 11.269289 10.562790 4.858239 3.489140 41 H 10.071904 8.789739 8.115072 2.463230 5.650659 42 H 3.932035 3.305300 2.070211 4.946009 12.132921 43 H 4.146369 2.796723 2.086460 5.128250 12.457145 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481700 2.537079 0.000000 14 C 4.058522 3.623005 1.516490 0.000000 15 C 4.629370 4.123031 2.682795 1.561077 0.000000 16 C 5.025405 5.057765 3.890816 2.586370 1.481427 17 C 5.716915 5.738432 4.980437 3.820001 2.454097 18 C 6.261121 5.853419 5.294539 4.365568 2.817835 19 C 5.704981 4.907224 4.481130 3.867745 2.423445 20 C 4.782448 3.852333 3.153297 2.666040 1.471743 21 C 5.471582 4.789675 2.596771 1.469710 1.577364 22 C 6.610552 6.175765 3.881275 2.616006 2.671815 23 C 8.507130 8.406378 6.082154 4.783877 4.869864 24 C 8.797294 8.378415 6.037054 4.829458 4.722873 25 C 10.196244 9.648320 7.316630 6.184813 5.963607 26 C 11.282815 10.874480 8.502583 7.332065 7.178363 27 C 12.574588 12.065888 9.706828 8.583239 8.357053 28 C 12.881177 12.164778 9.877826 8.846282 8.505074 29 C 11.952378 11.092047 8.887250 7.932168 7.518687 30 C 10.587280 9.787389 7.557456 6.560792 6.186088 31 C 14.280097 13.503418 11.240140 10.244284 9.867068 32 H 1.080356 3.137474 4.463972 4.873783 5.391574 33 H 3.152771 1.080371 2.872419 4.072033 4.445602 34 H 5.138668 5.500318 4.171092 2.766560 2.224155 35 H 7.323359 6.900875 6.326377 5.359043 3.800845 36 H 5.939396 4.879100 2.758618 2.181427 2.210496 37 H 9.279960 9.329148 7.023073 5.722469 5.843458 38 H 11.212731 10.993025 8.606792 7.387210 7.346508 39 H 13.428559 13.008502 10.626059 9.478803 9.293943 40 H 12.380997 11.369672 9.269347 8.414248 7.924158 41 H 9.909848 8.971954 6.838628 5.934270 5.485756 42 H 4.145094 2.665501 1.087020 2.177642 2.912356 43 H 3.901954 3.166181 1.093314 2.117250 3.553104 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416195 1.452921 0.000000 19 C 2.759161 2.369416 1.346168 0.000000 20 C 2.442394 2.733636 2.358307 1.332824 0.000000 21 C 2.635632 3.735135 4.064108 3.638565 2.650387 22 C 3.088333 4.139028 4.661187 4.591707 3.875052 23 C 4.716018 5.576833 6.322470 6.625112 6.135143 24 C 4.820014 5.567207 6.005709 6.185743 5.769678 25 C 6.075205 6.647149 6.897670 7.102031 6.835361 26 C 7.136881 7.689426 8.053806 8.375079 8.134423 27 C 8.345419 8.795008 9.026092 9.346871 9.197771 28 C 8.632157 8.989203 8.994726 9.218390 9.148724 29 C 7.789020 8.126777 7.985699 8.088059 8.024966 30 C 6.479312 6.917536 6.872446 6.948629 6.786151 31 C 9.998133 10.283298 10.205486 10.433291 10.432168 32 H 5.543568 6.153974 6.824043 6.425085 5.615853 33 H 5.554522 6.156413 6.029342 4.912848 3.903070 34 H 1.082997 2.110161 3.400587 3.841914 3.432891 35 H 3.304210 2.190191 1.088597 2.162454 3.331260 36 H 3.477737 4.391155 4.382826 3.706773 2.727252 37 H 5.538663 6.342952 7.178134 7.586801 7.140613 38 H 7.179759 7.801056 8.349337 8.740757 8.441881 39 H 9.202143 9.648741 9.951894 10.334680 10.190018 40 H 8.292438 8.546821 8.225911 8.240698 8.248857 41 H 5.942174 6.362294 6.168336 6.101519 5.931998 42 H 4.316162 5.255651 5.274896 4.260158 2.958721 43 H 4.670130 5.864195 6.283164 5.524252 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889550 2.424051 0.000000 24 C 3.613882 2.216950 1.368231 0.000000 25 C 4.865889 3.587800 2.539928 1.475239 0.000000 26 C 6.101154 4.723547 3.020202 2.507352 1.401435 27 C 7.285852 5.975347 4.404338 3.778575 2.422155 28 C 7.450683 6.306147 5.207838 4.267562 2.792433 29 C 6.488056 5.517777 4.956018 3.765229 2.422363 30 C 5.126136 4.131372 3.775049 2.485998 1.400789 31 C 8.831457 7.726743 6.621648 5.705498 4.230380 32 H 6.296903 7.325068 9.051827 9.462801 10.891221 33 H 5.004974 6.456941 8.791579 8.601683 9.775860 34 H 2.958129 3.053613 4.256768 4.663159 6.006467 35 H 4.882995 5.287729 6.703953 6.300295 7.006939 36 H 1.085502 2.132786 4.487668 3.915038 4.949403 37 H 4.931482 3.482844 1.080119 2.213149 2.946144 38 H 6.298815 4.843991 2.718293 2.735414 2.162882 39 H 8.231368 6.870282 5.065261 4.654268 3.406320 40 H 6.948977 6.155066 5.899696 4.635167 3.406711 41 H 4.468427 3.732809 4.043516 2.677248 2.147340 42 H 2.751389 4.143587 6.476918 6.201971 7.348876 43 H 3.087867 4.117755 6.093400 6.142600 7.422138 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790618 2.428170 1.399019 0.000000 30 C 2.416023 2.790842 2.407684 1.386854 0.000000 31 C 3.721585 2.455540 1.437948 2.455454 3.722544 32 H 11.914586 13.233853 13.614318 12.740364 11.365452 33 H 11.060251 12.182157 12.161559 11.015106 9.765862 34 H 6.922156 8.202156 8.661158 7.960864 6.634321 35 H 8.105725 8.961924 8.854852 7.870183 6.884428 36 H 6.273992 7.337982 7.316705 6.226591 4.934796 37 H 2.908705 4.244495 5.284255 5.315842 4.317808 38 H 1.084469 2.132741 3.385522 3.875021 3.404199 39 H 2.148876 1.084068 2.156940 3.408940 3.874887 40 H 3.874822 3.409111 2.155683 1.084226 2.150274 41 H 3.394489 3.874148 3.393410 2.147219 1.083365 42 H 8.617037 9.731737 9.749193 8.657121 7.387639 43 H 8.526524 9.742248 9.985062 9.069823 7.752516 31 32 33 34 35 31 C 0.000000 32 H 15.026656 0.000000 33 H 13.451784 4.168978 0.000000 34 H 10.057238 5.527635 6.131648 0.000000 35 H 9.979290 7.853209 7.020186 4.186050 0.000000 36 H 8.635844 6.862504 4.858615 3.969156 5.131799 37 H 6.626526 9.746366 9.768486 4.951551 7.501880 38 H 4.586211 11.770001 11.276646 6.804093 8.460921 39 H 2.674237 14.047480 13.163745 8.978252 9.867447 40 H 2.674213 13.214411 11.194883 8.584298 8.049091 41 H 4.599811 10.737239 8.879199 6.247551 6.224473 42 H 11.057793 5.194288 2.568191 4.800127 6.248889 43 H 11.347563 4.809828 3.514350 4.755730 7.300272 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.627928 2.240258 0.000000 39 H 8.339433 4.694286 2.459218 0.000000 40 H 6.545279 6.339017 4.959197 4.302040 0.000000 41 H 4.125682 4.793345 4.296656 4.958207 2.482238 42 H 2.485724 7.482178 8.852343 10.703082 8.919264 43 H 3.242404 6.968749 8.564492 10.616529 9.503215 41 42 43 41 H 0.000000 42 H 6.563580 0.000000 43 H 7.115838 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278219 0.0637805 0.0619119 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4447167494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000399 -0.000287 0.000194 Rot= 1.000000 0.000006 -0.000002 -0.000015 Ang= 0.00 deg. B after Tr= 0.000369 -0.000249 0.000175 Rot= 1.000000 0.000005 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2612 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2408 1962. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 0.000001233 0.000000097 2 9 -0.000000831 0.000000828 -0.000000237 3 9 -0.000000096 0.000000949 0.000001662 4 8 -0.000000201 0.000001072 -0.000001434 5 1 0.000000132 0.000000688 -0.000000440 6 7 -0.000000122 0.000002010 -0.000000635 7 7 -0.000000189 0.000002477 0.000000281 8 7 0.000000321 0.000000448 -0.000001238 9 7 0.000001428 -0.000000522 -0.000001983 10 7 -0.000000887 -0.000003845 0.000000321 11 6 0.000000905 0.000001848 -0.000000522 12 6 0.000000255 0.000002853 0.000002604 13 6 -0.000000590 0.000001553 0.000000837 14 6 0.000000910 0.000000754 -0.000000528 15 6 -0.000000486 0.000001016 0.000001631 16 6 -0.000000782 0.000001251 -0.000000767 17 6 0.000003294 0.000002556 0.000000096 18 6 -0.000000340 0.000000484 0.000002023 19 6 -0.000001820 0.000001194 0.000001039 20 6 0.000001832 0.000000583 -0.000000702 21 6 0.000000489 -0.000000158 0.000000887 22 6 -0.000000753 0.000000649 -0.000000707 23 6 -0.000000875 -0.000001955 -0.000000700 24 6 -0.000000422 -0.000001571 -0.000001165 25 6 -0.000000264 -0.000001739 0.000000309 26 6 -0.000000939 -0.000002435 0.000000041 27 6 -0.000000185 -0.000001284 0.000000003 28 6 -0.000000784 -0.000003097 -0.000000007 29 6 -0.000001114 -0.000002264 0.000001946 30 6 0.000000174 -0.000001159 0.000000299 31 6 0.000000493 -0.000003239 -0.000000455 32 1 0.000000433 0.000002924 -0.000000765 33 1 0.000000650 0.000001925 0.000000501 34 1 0.000000263 0.000001286 -0.000000772 35 1 0.000000953 0.000001269 0.000000518 36 1 -0.000000217 0.000000025 -0.000000021 37 1 -0.000000410 -0.000001440 -0.000001175 38 1 -0.000000449 -0.000002459 -0.000001250 39 1 -0.000000421 -0.000002998 -0.000001156 40 1 -0.000000254 -0.000002455 0.000000649 41 1 -0.000000266 -0.000001224 0.000000724 42 1 0.000000798 0.000001108 0.000000550 43 1 -0.000000088 0.000000861 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001635 RMS 0.000000444 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= -1.02D-10 DEPred=-5.58D-10 R= 1.83D-01 Trust test= 1.83D-01 RLast= 6.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00047 0.00212 0.00285 0.00361 0.00782 Eigenvalues --- 0.00977 0.01247 0.01532 0.01620 0.01718 Eigenvalues --- 0.01805 0.01837 0.01889 0.01995 0.02018 Eigenvalues --- 0.02083 0.02099 0.02135 0.02142 0.02166 Eigenvalues --- 0.02181 0.02203 0.02221 0.02285 0.02380 Eigenvalues --- 0.02500 0.02559 0.02628 0.02858 0.03204 Eigenvalues --- 0.03315 0.03625 0.03974 0.05123 0.05293 Eigenvalues --- 0.05512 0.05667 0.06385 0.06823 0.07136 Eigenvalues --- 0.07388 0.08109 0.08901 0.10232 0.11425 Eigenvalues --- 0.12368 0.13084 0.13923 0.14394 0.15148 Eigenvalues --- 0.15272 0.15403 0.15887 0.15979 0.16011 Eigenvalues --- 0.16203 0.17232 0.18099 0.18762 0.20718 Eigenvalues --- 0.21105 0.21708 0.22365 0.22826 0.22967 Eigenvalues --- 0.23320 0.23783 0.24037 0.24401 0.24482 Eigenvalues --- 0.25219 0.26113 0.27491 0.28044 0.28882 Eigenvalues --- 0.29737 0.30179 0.30439 0.31660 0.32119 Eigenvalues --- 0.32939 0.33518 0.34319 0.34622 0.34704 Eigenvalues --- 0.34996 0.35097 0.35344 0.35419 0.35473 Eigenvalues --- 0.35531 0.35690 0.35818 0.35879 0.36025 Eigenvalues --- 0.36390 0.37750 0.38131 0.40739 0.42665 Eigenvalues --- 0.42688 0.43912 0.45337 0.46095 0.46182 Eigenvalues --- 0.46982 0.48057 0.48233 0.49162 0.50298 Eigenvalues --- 0.50792 0.52053 0.52565 0.53091 0.53298 Eigenvalues --- 0.55253 0.55863 0.56829 0.59586 0.60024 Eigenvalues --- 0.63885 0.68519 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.50067800D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19502 0.80498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00001 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00001 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49873 0.00000 0.00001 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00001 0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00001 -0.00000 0.00001 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98079 0.00000 -0.00001 0.00001 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00001 0.00000 -0.00001 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00001 0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00001 0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00001 -0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00001 -0.00000 0.00001 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00001 -0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00001 0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00001 -0.00000 0.00001 2.14202 A15 1.92405 -0.00000 -0.00001 0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90418 0.00000 -0.00001 0.00000 -0.00000 1.90417 A18 1.96320 0.00000 0.00001 -0.00001 0.00001 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 0.00000 1.97950 A22 2.00569 0.00000 -0.00001 0.00000 -0.00000 2.00568 A23 2.00206 -0.00000 -0.00001 0.00000 -0.00000 2.00206 A24 2.11731 -0.00000 0.00001 -0.00000 0.00001 2.11731 A25 2.10861 -0.00000 0.00000 -0.00000 0.00000 2.10861 A26 2.03185 0.00000 -0.00001 0.00000 -0.00000 2.03184 A27 2.14731 0.00000 -0.00002 0.00001 -0.00001 2.14731 A28 1.94764 -0.00000 -0.00000 0.00000 -0.00000 1.94764 A29 2.07648 0.00000 0.00003 -0.00001 0.00002 2.07649 A30 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A31 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A32 2.08541 -0.00000 0.00000 -0.00000 0.00000 2.08541 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10964 -0.00000 -0.00001 0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 0.00000 2.07425 A36 2.08176 0.00000 0.00000 -0.00000 0.00000 2.08177 A37 2.01782 -0.00000 -0.00001 0.00001 -0.00000 2.01782 A38 2.06517 0.00000 0.00002 -0.00001 0.00001 2.06518 A39 2.18079 -0.00000 -0.00001 0.00000 -0.00000 2.18079 A40 2.15296 0.00000 0.00000 -0.00001 -0.00000 2.15296 A41 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 0.00000 0.00001 -0.00001 0.00000 2.12883 A43 2.08531 -0.00000 -0.00001 0.00001 0.00000 2.08531 A44 2.18386 -0.00000 -0.00001 0.00000 -0.00000 2.18386 A45 2.03210 0.00000 -0.00001 0.00000 -0.00000 2.03210 A46 2.12827 0.00000 0.00002 -0.00001 0.00001 2.12828 A47 1.93503 -0.00000 -0.00001 0.00000 -0.00001 1.93502 A48 1.94958 0.00000 0.00000 -0.00000 0.00000 1.94959 A49 1.99285 -0.00000 -0.00000 0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93216 -0.00000 -0.00001 0.00000 -0.00001 1.93215 A53 2.09989 0.00000 0.00001 -0.00000 0.00001 2.09989 A54 2.25114 0.00000 0.00000 -0.00000 -0.00000 2.25114 A55 1.99648 0.00000 0.00001 -0.00000 0.00000 1.99648 A56 2.07836 0.00000 0.00000 -0.00000 0.00000 2.07836 A57 2.20833 -0.00000 -0.00001 0.00000 -0.00001 2.20832 A58 2.11660 -0.00000 -0.00001 0.00000 -0.00000 2.11660 A59 2.08747 0.00000 0.00000 -0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 -0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00001 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 -0.00000 0.00000 -0.00000 2.10130 A63 2.07524 0.00000 0.00001 -0.00000 0.00000 2.07525 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00001 0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00001 -0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A68 2.09089 -0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09337 0.00000 0.00001 -0.00000 0.00000 2.09338 A72 2.10252 -0.00000 -0.00001 0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A74 2.07834 0.00000 0.00000 -0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00002 0.00001 -0.00001 3.14169 A77 3.14165 -0.00000 -0.00001 -0.00000 -0.00001 3.14164 D1 0.00857 0.00000 0.00001 -0.00001 0.00000 0.00858 D2 3.13762 -0.00000 -0.00003 0.00001 -0.00002 3.13760 D3 -0.00894 -0.00000 -0.00001 0.00000 -0.00001 -0.00895 D4 3.13223 0.00000 -0.00002 -0.00000 -0.00002 3.13220 D5 -0.89829 0.00000 0.00003 -0.00002 0.00001 -0.89829 D6 1.64391 0.00000 0.00004 -0.00002 0.00001 1.64393 D7 2.86345 0.00000 0.00003 -0.00002 0.00001 2.86346 D8 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D11 -3.13144 -0.00000 -0.00001 0.00000 -0.00001 -3.13144 D12 -0.00132 0.00000 0.00001 -0.00000 0.00001 -0.00131 D13 3.13372 0.00000 -0.00001 0.00000 -0.00000 3.13371 D14 0.00508 -0.00000 -0.00001 0.00000 -0.00001 0.00507 D15 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00280 -0.00000 -0.00001 0.00000 -0.00000 -0.00281 D17 3.13436 -0.00000 0.00000 -0.00000 0.00000 3.13436 D18 -3.13697 0.00000 0.00001 -0.00000 0.00001 -3.13696 D19 0.00019 0.00000 0.00002 -0.00001 0.00001 0.00021 D20 -0.82722 0.00000 -0.00001 0.00002 0.00001 -0.82721 D21 -2.98055 0.00000 -0.00003 0.00003 0.00000 -2.98055 D22 1.22567 -0.00000 -0.00002 0.00003 0.00000 1.22567 D23 2.30627 0.00000 -0.00003 0.00003 -0.00000 2.30627 D24 0.15294 -0.00000 -0.00005 0.00004 -0.00001 0.15293 D25 -1.92402 -0.00000 -0.00004 0.00003 -0.00001 -1.92403 D26 -0.00563 -0.00000 -0.00000 0.00000 0.00000 -0.00563 D27 -3.13542 0.00000 0.00003 -0.00001 0.00002 -3.13540 D28 -0.00155 -0.00000 -0.00001 -0.00000 -0.00001 -0.00156 D29 -3.13791 -0.00000 -0.00001 0.00000 -0.00000 -3.13791 D30 1.20809 -0.00000 -0.00001 0.00001 0.00000 1.20809 D31 -1.29144 -0.00000 -0.00001 0.00001 0.00000 -1.29144 D32 -2.59554 -0.00000 -0.00001 0.00001 0.00000 -2.59554 D33 -2.96606 -0.00000 0.00000 0.00001 0.00001 -2.96605 D34 0.81760 -0.00000 -0.00000 0.00001 0.00001 0.81760 D35 -0.48651 -0.00000 -0.00000 0.00001 0.00001 -0.48650 D36 -0.86382 0.00000 0.00000 0.00001 0.00001 -0.86381 D37 2.91984 0.00000 -0.00000 0.00001 0.00001 2.91985 D38 1.61574 0.00000 -0.00000 0.00001 0.00001 1.61574 D39 -0.03980 -0.00000 -0.00004 0.00002 -0.00002 -0.03982 D40 -2.56006 -0.00000 0.00000 -0.00001 -0.00000 -2.56006 D41 2.45086 -0.00000 -0.00004 0.00001 -0.00002 2.45084 D42 -0.06940 -0.00000 0.00001 -0.00001 0.00000 -0.06940 D43 0.07405 0.00000 0.00004 -0.00002 0.00002 0.07407 D44 2.66963 0.00000 0.00002 -0.00001 0.00001 2.66964 D45 -2.39759 0.00000 0.00004 -0.00002 0.00002 -2.39756 D46 0.19799 0.00000 0.00002 -0.00001 0.00001 0.19800 D47 -2.86960 -0.00000 0.00004 -0.00002 0.00003 -2.86957 D48 0.28711 -0.00000 0.00003 -0.00001 0.00002 0.28713 D49 -0.28056 -0.00000 -0.00000 0.00001 0.00000 -0.28055 D50 2.87615 -0.00000 -0.00002 0.00001 -0.00001 2.87615 D51 2.30010 0.00000 0.00004 -0.00001 0.00003 2.30012 D52 -0.82638 0.00000 0.00002 -0.00001 0.00002 -0.82636 D53 0.06122 -0.00000 -0.00006 0.00002 -0.00004 0.06118 D54 3.06605 0.00000 -0.00004 0.00001 -0.00002 3.06602 D55 -2.48516 0.00000 -0.00002 -0.00000 -0.00002 -2.48518 D56 0.51966 0.00000 0.00001 -0.00001 0.00000 0.51966 D57 1.22836 -0.00000 -0.00007 0.00002 -0.00005 1.22832 D58 -2.05000 -0.00000 -0.00004 0.00001 -0.00003 -2.05002 D59 -0.20679 0.00000 -0.00001 -0.00000 -0.00001 -0.20679 D60 -2.55867 -0.00000 -0.00002 0.00001 -0.00001 -2.55868 D61 2.32186 0.00000 0.00004 -0.00002 0.00002 2.32188 D62 -0.03002 0.00000 0.00002 -0.00001 0.00001 -0.03001 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D64 -0.21010 -0.00000 -0.00001 0.00000 -0.00001 -0.21011 D65 -0.02293 0.00000 0.00001 -0.00000 0.00001 -0.02292 D66 2.91626 -0.00000 0.00000 -0.00000 0.00000 2.91627 D67 -2.83403 0.00000 0.00001 -0.00001 0.00000 -2.83403 D68 0.50739 -0.00000 -0.00001 -0.00000 -0.00001 0.50738 D69 0.50584 0.00000 0.00002 -0.00001 0.00001 0.50585 D70 -2.43593 0.00000 -0.00000 -0.00001 -0.00001 -2.43593 D71 -0.27010 -0.00000 -0.00001 0.00001 -0.00000 -0.27011 D72 2.65666 0.00000 0.00001 0.00000 0.00001 2.65667 D73 2.74733 0.00000 0.00003 -0.00001 0.00002 2.74735 D74 -0.25196 -0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11171 0.00000 -0.00010 0.00004 -0.00006 -0.11177 D76 3.01665 -0.00000 -0.00014 0.00005 -0.00009 3.01656 D77 1.20791 0.00000 -0.00009 0.00003 -0.00005 1.20786 D78 -1.94691 -0.00000 -0.00013 0.00005 -0.00008 -1.94699 D79 -2.72915 0.00000 -0.00008 0.00003 -0.00005 -2.72920 D80 0.39921 -0.00000 -0.00012 0.00004 -0.00007 0.39914 D81 0.00797 0.00000 0.00001 -0.00000 0.00001 0.00798 D82 -3.13932 0.00000 0.00001 -0.00001 0.00001 -3.13931 D83 -3.13315 -0.00000 0.00002 0.00001 0.00003 -3.13312 D84 0.00275 0.00000 0.00002 0.00000 0.00003 0.00277 D85 -3.06534 0.00000 0.00022 0.00006 0.00027 -3.06507 D86 0.07759 0.00000 0.00022 0.00005 0.00027 0.07786 D87 0.08219 -0.00000 0.00021 0.00006 0.00028 0.08247 D88 -3.05806 -0.00000 0.00021 0.00006 0.00027 -3.05779 D89 -3.13572 -0.00000 0.00001 -0.00000 0.00001 -3.13571 D90 0.01113 0.00000 0.00003 0.00001 0.00003 0.01116 D91 0.00454 -0.00000 0.00001 0.00000 0.00001 0.00455 D92 -3.13179 0.00000 0.00003 0.00001 0.00003 -3.13176 D93 3.13677 -0.00000 -0.00001 -0.00000 -0.00001 3.13676 D94 -0.00376 0.00000 -0.00001 0.00000 -0.00001 -0.00377 D95 -0.00352 -0.00000 -0.00001 -0.00000 -0.00001 -0.00353 D96 3.13914 0.00000 -0.00001 -0.00000 -0.00001 3.13913 D97 -0.00231 0.00000 -0.00001 -0.00000 -0.00001 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13409 -0.00000 -0.00002 -0.00001 -0.00003 3.13407 D100 -0.00498 -0.00000 -0.00002 -0.00000 -0.00002 -0.00500 D101 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13811 0.00000 -0.00001 -0.00000 -0.00001 3.13810 D104 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000961 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-2.166804D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649454 5.299932 7.298015 2 9 0 -1.112004 7.918907 3.843931 3 9 0 3.887959 9.620499 3.884573 4 8 0 3.115888 5.624284 4.903886 5 1 0 3.257190 5.387584 3.965603 6 7 0 5.254054 7.458879 0.949405 7 7 0 4.347837 6.054564 2.457129 8 7 0 4.950357 7.089395 3.081314 9 7 0 2.054747 7.542586 8.479394 10 7 0 -0.391103 9.414566 15.446008 11 6 0 4.553218 6.322053 1.180075 12 6 0 5.482181 7.915859 2.169052 13 6 0 4.939619 7.173904 4.533771 14 6 0 3.540237 6.926837 5.063324 15 6 0 2.419402 8.004955 4.927824 16 6 0 1.063699 7.508176 4.596305 17 6 0 0.116892 8.358402 4.155747 18 6 0 0.344793 9.789787 4.256581 19 6 0 1.632256 10.179277 4.202684 20 6 0 2.658014 9.343993 4.365622 21 6 0 3.076233 7.577534 6.296750 22 6 0 2.297412 6.917383 7.365227 23 6 0 1.011359 5.521735 8.873297 24 6 0 1.324790 6.764744 9.351573 25 6 0 0.953793 7.318429 10.667675 26 6 0 0.291573 6.537850 11.624849 27 6 0 -0.057512 7.072068 12.854772 28 6 0 0.257864 8.405342 13.143955 29 6 0 0.922232 9.194896 12.199249 30 6 0 1.265658 8.649934 10.971063 31 6 0 -0.101652 8.964316 14.419097 32 1 0 4.184425 5.675252 0.397255 33 1 0 6.010492 8.819355 2.436979 34 1 0 0.834958 6.457380 4.724318 35 1 0 -0.487117 10.425546 4.554538 36 1 0 3.703368 8.371793 6.689393 37 1 0 0.448504 4.732466 9.349646 38 1 0 0.048268 5.502030 11.415191 39 1 0 -0.569529 6.464513 13.592279 40 1 0 1.164115 10.226306 12.429970 41 1 0 1.779640 9.252023 10.231474 42 1 0 5.326215 8.148768 4.819774 43 1 0 5.585221 6.391900 4.942432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139589 0.000000 3 F 5.943886 5.281732 0.000000 4 O 2.826214 4.925836 4.195811 0.000000 5 H 3.701009 5.050965 4.280421 0.977941 0.000000 6 N 7.613084 7.008324 3.892817 4.855453 4.168355 7 N 5.593292 5.933705 3.868459 2.772988 1.977338 8 N 5.646123 6.166190 2.860140 2.972137 2.558308 9 N 2.566986 5.626495 5.365703 4.194063 5.144338 10 N 9.353282 11.720277 12.329622 11.738891 12.701430 11 C 6.848778 6.460712 4.317015 4.052106 3.211243 12 C 6.916583 6.803565 2.896611 4.281352 3.817113 13 C 4.688070 6.136207 2.741035 2.421633 2.518794 14 C 3.348988 4.910648 2.960774 1.379180 1.911650 15 C 3.678012 3.695004 2.419713 2.480577 2.911767 16 C 3.538175 2.338472 3.597905 2.802701 3.115461 17 C 4.645087 1.341853 3.985897 4.126632 4.327052 18 C 5.577747 2.406809 3.566662 5.044739 5.286408 19 C 5.778353 3.573365 2.345554 4.841571 5.065267 20 C 5.096131 4.063996 1.349307 3.786240 4.021467 21 C 2.868048 4.865612 3.263618 2.399339 3.203571 22 C 1.743707 5.002668 4.685257 2.898312 3.849533 23 C 1.714024 5.962350 7.068385 4.493972 5.398817 24 C 2.543261 6.132224 6.679316 4.928549 5.885525 25 C 3.989095 7.154828 7.740758 6.384829 7.345173 26 C 4.700827 8.026209 9.074613 7.347292 8.293494 27 C 6.077149 9.111769 10.125498 8.682346 9.635458 28 C 6.764252 9.412949 10.019499 9.154307 10.116569 29 C 6.302514 8.693538 8.838015 8.413306 9.366994 30 C 4.986090 7.548754 7.618189 7.027699 7.980326 31 C 8.197798 10.674635 11.283784 10.585255 11.547743 32 H 7.361211 6.705648 5.273922 4.631856 3.698057 33 H 7.418534 7.315754 2.691190 4.967177 4.657726 34 H 2.937176 2.588784 4.475635 2.434940 2.754509 35 H 6.193828 2.679306 4.498694 6.012969 6.304580 36 H 3.745038 5.611556 3.075769 3.328960 4.064924 37 H 2.444072 6.549923 8.098749 5.260708 6.107849 38 H 4.422192 8.031905 9.402937 7.198773 8.112129 39 H 6.774798 9.871161 11.138627 9.475044 10.415202 40 H 7.130335 9.177411 8.989447 9.034931 9.971946 41 H 4.923530 7.137191 6.698055 6.582495 7.508540 42 H 5.270304 6.515808 2.260348 3.356433 3.554519 43 H 4.715021 6.956383 3.797843 2.586180 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613634 6.142411 0.000000 10 N 15.679414 14.228779 13.668332 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811025 15.411904 12 C 1.322275 2.198669 1.340933 7.190762 14.595176 13 C 3.609399 2.432195 1.454953 4.901669 12.349659 14 C 4.488270 2.864495 2.437874 3.775628 11.377362 15 C 4.915411 3.691507 3.263983 3.600058 10.978076 16 C 5.555303 4.180266 4.192456 4.007710 11.111563 17 C 6.122108 5.108216 5.111474 4.807782 11.350927 18 C 6.361713 5.763184 5.466680 5.079962 11.219876 19 C 5.576900 5.237805 4.670614 5.041913 11.449502 20 C 4.686536 4.161513 3.462296 4.531239 11.492479 21 C 5.775040 4.321933 3.753618 2.410102 9.955202 22 C 7.085036 5.388704 5.041788 1.300436 8.874855 23 C 9.194622 7.251428 7.177767 2.308172 7.766695 24 C 9.301471 7.561516 7.250261 1.377887 6.863526 25 C 10.628111 8.973849 8.577754 2.459861 5.388414 26 C 11.808456 10.036630 9.746819 3.743283 4.831439 27 C 13.042244 11.338139 10.981782 4.881286 3.509001 28 C 13.212296 11.681708 11.180696 5.072600 2.595985 29 C 12.179385 10.793765 10.188016 4.224930 3.509210 30 C 10.851708 9.419281 8.846493 2.838538 4.832665 31 C 14.573350 13.090199 12.553225 6.476993 1.158039 32 H 2.151814 2.100872 3.128997 8.564079 16.167341 33 H 2.153130 3.226282 2.128806 7.334087 14.511014 34 H 5.897574 4.200325 4.476094 4.094650 11.189407 35 H 7.399942 6.846999 6.547245 5.493362 10.938712 36 H 6.015439 4.867952 4.027129 2.570922 9.722674 37 H 10.054387 8.028669 8.069311 3.351735 7.732569 38 H 11.851673 9.951807 9.798148 4.099845 5.634578 39 H 13.955112 12.179496 11.888650 5.847278 3.488691 40 H 12.497585 11.269299 10.562823 4.858254 3.489142 41 H 10.071927 8.789757 8.115121 2.463258 5.650657 42 H 3.932037 3.305300 2.070214 4.945986 12.132882 43 H 4.146370 2.796720 2.086459 5.128199 12.457049 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058511 3.622999 1.516489 0.000000 15 C 4.629357 4.123030 2.682800 1.561080 0.000000 16 C 5.025361 5.057741 3.890810 2.586369 1.481427 17 C 5.716846 5.738391 4.980425 3.819996 2.454094 18 C 6.261062 5.853387 5.294535 4.365568 2.817835 19 C 5.704941 4.907203 4.481130 3.867746 2.423448 20 C 4.782428 3.852325 3.153297 2.666036 1.471743 21 C 5.471569 4.789670 2.596770 1.469709 1.577363 22 C 6.610536 6.175755 3.881263 2.616001 2.671822 23 C 8.507111 8.406366 6.082136 4.783872 4.869880 24 C 8.797278 8.378399 6.037020 4.829447 4.722908 25 C 10.196233 9.648306 7.316589 6.184803 5.963658 26 C 11.282796 10.874439 8.502487 7.332035 7.178454 27 C 12.574573 12.065852 9.706737 8.583213 8.357146 28 C 12.881172 12.164768 9.877780 8.846273 8.505138 29 C 11.952383 11.092065 8.887258 7.932179 7.518717 30 C 10.587281 9.787407 7.557472 6.560805 6.186103 31 C 14.280093 13.503409 11.240091 10.244275 9.867135 32 H 1.080356 3.137476 4.463971 4.873771 5.391556 33 H 3.152772 1.080371 2.872423 4.072035 4.445613 34 H 5.138621 5.500293 4.171085 2.766559 2.224155 35 H 7.323293 6.900840 6.326378 5.359049 3.800849 36 H 5.939382 4.879092 2.758616 2.181424 2.210489 37 H 9.279943 9.329138 7.023061 5.722467 5.843469 38 H 11.212698 10.992955 8.606649 7.387160 7.346621 39 H 13.428538 13.008448 10.625936 9.478765 9.294055 40 H 12.381007 11.369710 9.269388 8.414269 7.924162 41 H 9.909857 8.972000 6.838703 5.934304 5.485725 42 H 4.145096 2.665502 1.087020 2.177647 2.912373 43 H 3.901953 3.166181 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635643 3.735150 4.064126 3.638577 2.650385 22 C 3.088367 4.139078 4.661235 4.591738 3.875062 23 C 4.716073 5.576919 6.322551 6.625166 6.135166 24 C 4.820107 5.567348 6.005849 6.185840 5.769725 25 C 6.075328 6.647342 6.897871 7.102173 6.835434 26 C 7.137096 7.689760 8.054149 8.375318 8.134548 27 C 8.345632 8.795345 9.026446 9.347121 9.197902 28 C 8.632300 8.989437 8.994981 9.218575 9.148821 29 C 7.789081 8.126883 7.985819 8.088151 8.025016 30 C 6.479347 6.917600 6.872520 6.948686 6.786180 31 C 9.998281 10.283543 10.205756 10.433487 10.432271 32 H 5.543515 6.153891 6.823970 6.425037 5.615828 33 H 5.554515 6.156392 6.029331 4.912845 3.903077 34 H 1.082996 2.110160 3.400585 3.841913 3.432889 35 H 3.304213 2.190193 1.088596 2.162450 3.331260 36 H 3.477743 4.391167 4.382842 3.706780 2.727242 37 H 5.538707 6.343025 7.178201 7.586845 7.140631 38 H 7.180036 7.801480 8.349760 8.741047 8.442030 39 H 9.202402 9.649151 9.952321 10.334980 10.190174 40 H 8.292444 8.546842 8.225943 8.240728 8.248875 41 H 5.942112 6.362212 6.168251 6.101461 5.931966 42 H 4.316171 5.255656 5.274911 4.260175 2.958735 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475240 0.000000 26 C 6.101141 4.723538 3.020202 2.507350 1.401436 27 C 7.285843 5.975340 4.404333 3.778572 2.422153 28 C 7.450684 6.306146 5.207827 4.267559 2.792429 29 C 6.488072 5.517785 4.956007 3.765229 2.422363 30 C 5.126152 4.131380 3.775039 2.485999 1.400789 31 C 8.831458 7.726741 6.621635 5.705494 4.230375 32 H 6.296888 7.325049 9.051807 9.462786 10.891214 33 H 5.004980 6.456941 8.791576 8.601676 9.775854 34 H 2.958141 3.053650 4.256827 4.663249 6.006581 35 H 4.883025 5.287795 6.704063 6.300477 7.007198 36 H 1.085502 2.132785 4.487670 3.915028 4.949390 37 H 4.931485 3.482849 1.080120 2.213149 2.946137 38 H 6.298788 4.843973 2.718300 2.735411 2.162883 39 H 8.231351 6.870270 5.065256 4.654264 3.406316 40 H 6.948999 6.155075 5.899681 4.635166 3.406709 41 H 4.468458 3.732827 4.043507 2.677251 2.147342 42 H 2.751396 4.143583 6.476907 6.201945 7.348842 43 H 3.087867 4.117737 6.093366 6.142541 7.422061 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790842 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914581 13.233852 13.614318 12.740363 11.365446 33 H 11.060210 12.182121 12.161557 11.015141 9.765897 34 H 6.922360 8.202355 8.661287 7.960917 6.634352 35 H 8.106160 8.962379 8.855185 7.870347 6.884534 36 H 6.273948 7.337942 7.316693 6.226614 4.934824 37 H 2.908709 4.244490 5.284235 5.315819 4.317788 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874824 3.409112 2.155684 1.084226 2.150271 41 H 3.394492 3.874148 3.393409 2.147219 1.083366 42 H 8.616944 9.731648 9.749154 8.657141 7.387668 43 H 8.526354 9.742083 9.984972 9.069820 7.752531 31 32 33 34 35 31 C 0.000000 32 H 15.026658 0.000000 33 H 13.451783 4.168978 0.000000 34 H 10.057371 5.527579 6.131638 0.000000 35 H 9.979644 7.853126 7.020173 4.186053 0.000000 36 H 8.635831 6.862489 4.858617 3.969165 5.131828 37 H 6.626504 9.746345 9.768486 4.951599 7.501973 38 H 4.586213 11.769992 11.276570 6.804363 8.461453 39 H 2.674239 14.047479 13.163687 8.978495 9.867995 40 H 2.674212 13.214409 11.194943 8.584301 8.049142 41 H 4.599807 10.737231 8.879271 6.247497 6.224383 42 H 11.057751 5.194290 2.568197 4.800134 6.248911 43 H 11.347468 4.809828 3.514354 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627855 2.240289 0.000000 39 H 8.339376 4.694285 2.459219 0.000000 40 H 6.545323 6.338988 4.959200 4.302043 0.000000 41 H 4.125757 4.793322 4.296659 4.958207 2.482234 42 H 2.485728 7.482173 8.852201 10.702959 8.919323 43 H 3.242410 6.968724 8.564247 10.616311 9.503267 41 42 43 41 H 0.000000 42 H 6.563676 0.000000 43 H 7.115947 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425569483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000276 0.000195 -0.000133 Rot= 1.000000 -0.000004 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3185 3142. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 -0.000000435 -0.000001211 2 9 0.000000276 0.000001426 -0.000000094 3 9 0.000000293 0.000001277 0.000000958 4 8 0.000000145 0.000000593 -0.000000809 5 1 0.000000174 0.000001407 -0.000000799 6 7 0.000000585 0.000002592 0.000000039 7 7 0.000000475 0.000001856 -0.000000720 8 7 0.000000334 0.000001686 0.000000152 9 7 -0.000000333 -0.000000643 0.000000197 10 7 -0.000000594 -0.000003597 0.000000649 11 6 0.000000267 0.000002425 -0.000000214 12 6 0.000000262 0.000001830 0.000000198 13 6 0.000000240 0.000000870 -0.000000120 14 6 0.000000052 0.000000974 -0.000000154 15 6 0.000000110 0.000000628 0.000000117 16 6 0.000000288 0.000001092 -0.000000072 17 6 0.000000037 0.000000943 0.000000177 18 6 0.000000147 0.000001397 0.000000578 19 6 0.000000666 0.000001131 0.000001025 20 6 0.000000224 0.000001343 0.000001038 21 6 -0.000000115 0.000000276 -0.000000008 22 6 0.000000037 -0.000000215 -0.000000212 23 6 -0.000000101 -0.000000659 -0.000000924 24 6 -0.000000140 -0.000000984 -0.000000375 25 6 -0.000000333 -0.000001534 -0.000000233 26 6 -0.000000279 -0.000001999 -0.000000721 27 6 -0.000000477 -0.000002520 -0.000000248 28 6 -0.000000420 -0.000002722 0.000000162 29 6 -0.000000326 -0.000002228 0.000000544 30 6 -0.000000366 -0.000001867 0.000000358 31 6 -0.000000655 -0.000003211 0.000000458 32 1 0.000000456 0.000002775 -0.000000652 33 1 0.000000329 0.000001862 0.000000938 34 1 0.000000139 0.000001012 -0.000000563 35 1 0.000000182 0.000001050 0.000001165 36 1 0.000000114 0.000000047 0.000000518 37 1 -0.000000267 -0.000000942 -0.000001357 38 1 -0.000000391 -0.000001857 -0.000001117 39 1 -0.000000555 -0.000002804 -0.000000689 40 1 -0.000000358 -0.000002394 0.000001102 41 1 -0.000000168 -0.000001429 0.000000657 42 1 0.000000076 0.000000758 0.000000485 43 1 0.000000129 0.000000790 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000075 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 176 DE= -2.71D-10 DEPred=-2.17D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.90D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00025 0.00196 0.00263 0.00337 0.00769 Eigenvalues --- 0.00929 0.01146 0.01253 0.01538 0.01625 Eigenvalues --- 0.01774 0.01836 0.01884 0.01992 0.02008 Eigenvalues --- 0.02058 0.02086 0.02100 0.02138 0.02157 Eigenvalues --- 0.02180 0.02193 0.02210 0.02274 0.02309 Eigenvalues --- 0.02465 0.02524 0.02626 0.02862 0.03057 Eigenvalues --- 0.03320 0.03559 0.03988 0.05168 0.05231 Eigenvalues --- 0.05537 0.05582 0.06259 0.06833 0.07107 Eigenvalues --- 0.07339 0.08287 0.08941 0.09977 0.11382 Eigenvalues --- 0.12275 0.12883 0.14028 0.14295 0.14476 Eigenvalues --- 0.15285 0.15374 0.15839 0.15975 0.15983 Eigenvalues --- 0.16214 0.17290 0.17708 0.18533 0.20555 Eigenvalues --- 0.20835 0.21568 0.22288 0.22540 0.22768 Eigenvalues --- 0.23256 0.23566 0.23835 0.24393 0.24447 Eigenvalues --- 0.25169 0.25403 0.27101 0.27544 0.27959 Eigenvalues --- 0.29207 0.29980 0.30478 0.31526 0.31863 Eigenvalues --- 0.32869 0.33090 0.34252 0.34474 0.34672 Eigenvalues --- 0.34932 0.35124 0.35402 0.35413 0.35435 Eigenvalues --- 0.35516 0.35625 0.35772 0.35884 0.35948 Eigenvalues --- 0.36274 0.37403 0.38388 0.40188 0.42602 Eigenvalues --- 0.43071 0.44024 0.45600 0.45987 0.46322 Eigenvalues --- 0.46966 0.47259 0.48213 0.49069 0.50208 Eigenvalues --- 0.50755 0.51514 0.52274 0.53177 0.53285 Eigenvalues --- 0.55394 0.55956 0.56526 0.59745 0.60031 Eigenvalues --- 0.63150 0.69641 1.29212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.66283026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83374 0.16626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 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-0.00000 3.06602 D55 -2.48518 0.00000 0.00000 -0.00000 -0.00000 -2.48518 D56 0.51966 -0.00000 -0.00000 -0.00000 -0.00000 0.51966 D57 1.22832 0.00000 0.00001 -0.00001 -0.00000 1.22831 D58 -2.05002 -0.00000 0.00000 -0.00001 -0.00000 -2.05003 D59 -0.20679 -0.00000 0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 0.00000 0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 0.00000 -0.00000 2.32188 D62 -0.03001 0.00000 -0.00000 0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13389 D64 -0.21011 0.00000 0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 0.00000 -0.00000 0.00000 -0.00000 -0.02292 D66 2.91627 0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 0.00000 -0.00000 0.50585 D70 -2.43593 0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 -0.00000 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-0.00001 0.01116 D91 0.00455 0.00000 -0.00000 0.00000 -0.00000 0.00455 D92 -3.13176 -0.00000 -0.00001 -0.00000 -0.00001 -3.13177 D93 3.13676 -0.00000 0.00000 -0.00000 0.00000 3.13676 D94 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D96 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13407 0.00000 0.00000 0.00000 0.00001 3.13407 D100 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00499 D101 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D104 -0.00201 -0.00000 0.00000 -0.00000 0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 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 0.000028 0.000004 NO Predicted change in Energy=-6.800623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649483 5.299921 7.298026 2 9 0 -1.112004 7.918889 3.843949 3 9 0 3.887953 9.620502 3.884576 4 8 0 3.115898 5.624282 4.903885 5 1 0 3.257200 5.387584 3.965602 6 7 0 5.254030 7.458894 0.949395 7 7 0 4.347845 6.054562 2.457124 8 7 0 4.950354 7.089401 3.081306 9 7 0 2.054754 7.542584 8.479396 10 7 0 -0.391125 9.414579 15.445995 11 6 0 4.553213 6.322057 1.180069 12 6 0 5.482158 7.915875 2.169042 13 6 0 4.939622 7.173909 4.533764 14 6 0 3.540244 6.926837 5.063324 15 6 0 2.419405 8.004952 4.927829 16 6 0 1.063702 7.508167 4.596317 17 6 0 0.116890 8.358389 4.155759 18 6 0 0.344786 9.789776 4.256591 19 6 0 1.632248 10.179270 4.202691 20 6 0 2.658010 9.343991 4.365628 21 6 0 3.076243 7.577531 6.296752 22 6 0 2.297427 6.917378 7.365232 23 6 0 1.011383 5.521726 8.873306 24 6 0 1.324801 6.764740 9.351576 25 6 0 0.953796 7.318430 10.667674 26 6 0 0.291529 6.537866 11.624829 27 6 0 -0.057561 7.072087 12.854749 28 6 0 0.257856 8.405348 13.143949 29 6 0 0.922269 9.194886 12.199261 30 6 0 1.265701 8.649922 10.971078 31 6 0 -0.101667 8.964326 14.419087 32 1 0 4.184424 5.675251 0.397251 33 1 0 6.010456 8.819379 2.436968 34 1 0 0.834966 6.457371 4.724332 35 1 0 -0.487125 10.425530 4.554553 36 1 0 3.703377 8.371791 6.689394 37 1 0 0.448539 4.732453 9.349659 38 1 0 0.048188 5.502058 11.415157 39 1 0 -0.569615 6.464544 13.592241 40 1 0 1.164182 10.226286 12.429995 41 1 0 1.779718 9.251998 10.231503 42 1 0 5.326215 8.148774 4.819766 43 1 0 5.585229 6.391907 4.942421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139597 0.000000 3 F 5.943889 5.281734 0.000000 4 O 2.826215 4.925835 4.195812 0.000000 5 H 3.701012 5.050966 4.280422 0.977941 0.000000 6 N 7.613083 7.008312 3.892814 4.855450 4.168352 7 N 5.593297 5.933714 3.868469 2.772991 1.977340 8 N 5.646124 6.166187 2.860141 2.972137 2.558306 9 N 2.566986 5.626485 5.365699 4.194065 5.144340 10 N 9.353283 11.720249 12.329612 11.738894 12.701433 11 C 6.848781 6.460713 4.317021 4.052107 3.211243 12 C 6.916581 6.803551 2.896602 4.281349 3.817109 13 C 4.688069 6.136206 2.741034 2.421632 2.518791 14 C 3.348989 4.910647 2.960774 1.379180 1.911650 15 C 3.678016 3.695004 2.419714 2.480578 2.911769 16 C 3.538181 2.338472 3.597906 2.802701 3.115463 17 C 4.645095 1.341853 3.985898 4.126631 4.327053 18 C 5.577756 2.406809 3.566662 5.044739 5.286409 19 C 5.778360 3.573365 2.345554 4.841570 5.065267 20 C 5.096135 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002667 4.685256 2.898313 3.849535 23 C 1.714024 5.962348 7.068384 4.493974 5.398819 24 C 2.543262 6.132213 6.679312 4.928552 5.885528 25 C 3.989096 7.154810 7.740752 6.384832 7.345176 26 C 4.700827 8.026159 9.074604 7.347298 8.293498 27 C 6.077150 9.111720 10.125488 8.682351 9.635462 28 C 6.764253 9.412925 10.019491 9.154310 10.116572 29 C 6.302515 8.693542 8.838010 8.413306 9.366995 30 C 4.986092 7.548765 7.618185 7.027699 7.980327 31 C 8.197799 10.674608 11.283774 10.585258 11.547745 32 H 7.361215 6.705654 5.273930 4.631857 3.698057 33 H 7.418528 7.315731 2.691168 4.967172 4.657720 34 H 2.937181 2.588784 4.475636 2.434940 2.754513 35 H 6.193837 2.679306 4.498694 6.012969 6.304581 36 H 3.745037 5.611557 3.075768 3.328960 4.064924 37 H 2.444072 6.549924 8.098749 5.260710 6.107851 38 H 4.422191 8.031831 9.402926 7.198780 8.112135 39 H 6.774799 9.871095 11.138615 9.475050 10.415207 40 H 7.130336 9.177433 8.989443 9.034930 9.971946 41 H 4.923531 7.137232 6.698054 6.582493 7.508539 42 H 5.270303 6.515807 2.260346 3.356432 3.554517 43 H 4.715019 6.956382 3.797842 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613640 6.142413 0.000000 10 N 15.679410 14.228785 13.668335 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411905 12 C 1.322275 2.198669 1.340933 7.190759 14.595172 13 C 3.609399 2.432195 1.454953 4.901673 12.349666 14 C 4.488269 2.864500 2.437874 3.775629 11.377363 15 C 4.915406 3.691516 3.263983 3.600052 10.978066 16 C 5.555296 4.180276 4.192455 4.007701 11.111546 17 C 6.122097 5.108225 5.111472 4.807773 11.350905 18 C 6.361700 5.763192 5.466678 5.079955 11.219853 19 C 5.576888 5.237813 4.670612 5.041907 11.449484 20 C 4.686529 4.161523 3.462296 4.531233 11.492465 21 C 5.775037 4.321938 3.753619 2.410102 9.955201 22 C 7.085034 5.388710 5.041789 1.300436 8.874855 23 C 9.194620 7.251434 7.177768 2.308171 7.766697 24 C 9.301469 7.561522 7.250263 1.377887 6.863527 25 C 10.628108 8.973855 8.577756 2.459861 5.388414 26 C 11.808454 10.036638 9.746826 3.743284 4.831439 27 C 13.042242 11.338147 10.981789 4.881287 3.509001 28 C 13.212293 11.681714 11.180699 5.072599 2.595985 29 C 12.179380 10.793769 10.188014 4.224929 3.509210 30 C 10.851702 9.419285 8.846490 2.838536 4.832665 31 C 14.573346 13.090205 12.553228 6.476993 1.158039 32 H 2.151814 2.100871 3.128997 8.564081 16.167341 33 H 2.153131 3.226282 2.128805 7.334079 14.511006 34 H 5.897570 4.200335 4.476094 4.094639 11.189389 35 H 7.399929 6.847007 6.547242 5.493352 10.938681 36 H 6.015437 4.867956 4.027129 2.570924 9.722676 37 H 10.054385 8.028674 8.069312 3.351735 7.732571 38 H 11.851673 9.951817 9.798161 4.099847 5.634578 39 H 13.955111 12.179505 11.888661 5.847279 3.488691 40 H 12.497579 11.269301 10.562818 4.858252 3.489141 41 H 10.071921 8.789758 8.115113 2.463254 5.650657 42 H 3.932037 3.305301 2.070214 4.945989 12.132888 43 H 4.146372 2.796716 2.086459 5.128206 12.457063 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622995 1.516489 0.000000 15 C 4.629360 4.123021 2.682800 1.561080 0.000000 16 C 5.025364 5.057731 3.890809 2.586368 1.481426 17 C 5.716846 5.738376 4.980424 3.819995 2.454095 18 C 6.261063 5.853371 5.294534 4.365568 2.817836 19 C 5.704942 4.907188 4.481129 3.867746 2.423448 20 C 4.782433 3.852314 3.153296 2.666037 1.471743 21 C 5.471571 4.789665 2.596771 1.469709 1.577363 22 C 6.610538 6.175751 3.881265 2.616002 2.671821 23 C 8.507113 8.406363 6.082138 4.783873 4.869879 24 C 8.797279 8.378396 6.037025 4.829448 4.722903 25 C 10.196235 9.648303 7.316594 6.184804 5.963651 26 C 11.282798 10.874440 8.502501 7.332039 7.178440 27 C 12.574575 12.065853 9.706751 8.583217 8.357132 28 C 12.881173 12.164765 9.877787 8.846275 8.505130 29 C 11.952384 11.092058 8.887256 7.932177 7.518715 30 C 10.587282 9.787399 7.557469 6.560803 6.186103 31 C 14.280094 13.503406 11.240098 10.244276 9.867126 32 H 1.080355 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080372 2.872422 4.072028 4.445597 34 H 5.138626 5.500286 4.171085 2.766558 2.224155 35 H 7.323294 6.900824 6.326377 5.359049 3.800848 36 H 5.939384 4.879088 2.758616 2.181424 2.210490 37 H 9.279945 9.329135 7.023061 5.722467 5.843470 38 H 11.212701 10.992961 8.606671 7.387167 7.346602 39 H 13.428540 13.008451 10.625955 9.478770 9.294037 40 H 12.381008 11.369700 9.269381 8.414266 7.924165 41 H 9.909857 8.971988 6.838690 5.934299 5.485734 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064128 3.638579 2.650385 22 C 3.088365 4.139078 4.661236 4.591739 3.875061 23 C 4.716071 5.576919 6.322552 6.625167 6.135165 24 C 4.820098 5.567340 6.005842 6.185835 5.769719 25 C 6.075316 6.647327 6.897857 7.102162 6.835425 26 C 7.137067 7.689721 8.054110 8.375290 8.134530 27 C 8.345604 8.795307 9.026408 9.347093 9.197883 28 C 8.632285 8.989418 8.994962 9.218560 9.148810 29 C 7.789081 8.126886 7.985824 8.088153 8.025013 30 C 6.479351 6.917610 6.872532 6.948693 6.786180 31 C 9.998265 10.283522 10.205735 10.433470 10.432258 32 H 5.543522 6.153897 6.823975 6.425042 5.615836 33 H 5.554497 6.156368 6.029304 4.912818 3.903056 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391169 4.382846 3.706784 2.727243 37 H 5.538707 6.343027 7.178205 7.586848 7.140631 38 H 7.179995 7.801423 8.349704 8.741008 8.442007 39 H 9.202366 9.649100 9.952269 10.334943 10.190151 40 H 8.292453 8.546861 8.225964 8.240742 8.248878 41 H 5.942133 6.362247 6.168290 6.101488 5.931977 42 H 4.316170 5.255655 5.274911 4.260174 2.958734 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475240 0.000000 26 C 6.101143 4.723539 3.020200 2.507350 1.401436 27 C 7.285844 5.975341 4.404333 3.778573 2.422153 28 C 7.450684 6.306146 5.207828 4.267559 2.792429 29 C 6.488070 5.517784 4.956008 3.765229 2.422363 30 C 5.126150 4.131379 3.775041 2.485999 1.400789 31 C 8.831458 7.726741 6.621636 5.705494 4.230376 32 H 6.296892 7.325053 9.051810 9.462788 10.891216 33 H 5.004970 6.456933 8.791570 8.601669 9.775847 34 H 2.958138 3.053645 4.256823 4.663239 6.006567 35 H 4.883026 5.287795 6.704062 6.300467 7.007180 36 H 1.085502 2.132785 4.487669 3.915029 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946137 38 H 6.298791 4.843975 2.718297 2.735411 2.162882 39 H 8.231354 6.870272 5.065255 4.654264 3.406317 40 H 6.948996 6.155074 5.899684 4.635166 3.406709 41 H 4.468454 3.732825 4.043509 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201948 7.348847 43 H 3.087868 4.117739 6.093368 6.142548 7.422071 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914581 13.233853 13.614319 12.740366 11.365449 33 H 11.060209 12.182119 12.161549 11.015127 9.765883 34 H 6.922330 8.202326 8.661271 7.960915 6.634353 35 H 8.106111 8.962330 8.855160 7.870352 6.884546 36 H 6.273955 7.337949 7.316695 6.226611 4.934820 37 H 2.908706 4.244489 5.284237 5.315822 4.317791 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616958 9.731662 9.749160 8.657138 7.387663 43 H 8.526379 9.742108 9.984985 9.069819 7.752526 31 32 33 34 35 31 C 0.000000 32 H 15.026659 0.000000 33 H 13.451775 4.168978 0.000000 34 H 10.057354 5.527587 6.131625 0.000000 35 H 9.979616 7.853132 7.020146 4.186052 0.000000 36 H 8.635834 6.862492 4.858608 3.969163 5.131832 37 H 6.626506 9.746349 9.768479 4.951597 7.501975 38 H 4.586213 11.769991 11.276575 6.804320 8.461384 39 H 2.674239 14.047478 13.163689 8.978458 9.867929 40 H 2.674212 13.214413 11.194925 8.584307 8.049167 41 H 4.599807 10.737236 8.879250 6.247513 6.224429 42 H 11.057757 5.194290 2.568195 4.800133 6.248910 43 H 11.347481 4.809825 3.514361 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627866 2.240280 0.000000 39 H 8.339386 4.694282 2.459219 0.000000 40 H 6.545316 6.338992 4.959200 4.302042 0.000000 41 H 4.125744 4.793326 4.296659 4.958208 2.482235 42 H 2.485729 7.482173 8.852223 10.702979 8.919313 43 H 3.242410 6.968725 8.564284 10.616345 9.503256 41 42 43 41 H 0.000000 42 H 6.563661 0.000000 43 H 7.115927 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4427310047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000044 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2901 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2723 80. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 -0.000000192 -0.000001027 2 9 0.000000293 0.000001417 -0.000000110 3 9 0.000000290 0.000001265 0.000001027 4 8 0.000000121 0.000000865 -0.000000751 5 1 0.000000164 0.000001252 -0.000000894 6 7 0.000000521 0.000002564 0.000000130 7 7 0.000000338 0.000001846 -0.000000412 8 7 0.000000255 0.000001614 -0.000000114 9 7 -0.000000196 -0.000000677 0.000000037 10 7 -0.000000582 -0.000003667 0.000000626 11 6 0.000000385 0.000002516 -0.000000297 12 6 0.000000357 0.000001861 0.000000391 13 6 0.000000138 0.000000935 -0.000000003 14 6 0.000000164 0.000000765 -0.000000174 15 6 0.000000233 0.000000816 0.000000194 16 6 0.000000156 0.000001026 -0.000000097 17 6 0.000000120 0.000001308 0.000000175 18 6 0.000000326 0.000001196 0.000000847 19 6 0.000000220 0.000001145 0.000001074 20 6 0.000000213 0.000001136 0.000000786 21 6 0.000000041 0.000000228 0.000000046 22 6 -0.000000035 -0.000000224 -0.000000283 23 6 -0.000000190 -0.000000762 -0.000001014 24 6 -0.000000180 -0.000001056 -0.000000385 25 6 -0.000000281 -0.000001582 -0.000000206 26 6 -0.000000358 -0.000001965 -0.000000613 27 6 -0.000000470 -0.000002497 -0.000000389 28 6 -0.000000443 -0.000002716 0.000000223 29 6 -0.000000373 -0.000002257 0.000000622 30 6 -0.000000327 -0.000001786 0.000000356 31 6 -0.000000592 -0.000003139 0.000000367 32 1 0.000000468 0.000002768 -0.000000681 33 1 0.000000365 0.000001830 0.000000813 34 1 0.000000135 0.000000938 -0.000000585 35 1 0.000000262 0.000001081 0.000001002 36 1 0.000000045 0.000000084 0.000000455 37 1 -0.000000252 -0.000001009 -0.000001376 38 1 -0.000000385 -0.000001908 -0.000001055 39 1 -0.000000519 -0.000002825 -0.000000693 40 1 -0.000000368 -0.000002365 0.000001069 41 1 -0.000000224 -0.000001433 0.000000695 42 1 0.000000164 0.000000838 0.000000487 43 1 0.000000143 0.000000766 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000027 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 177 DE= -7.73D-12 DEPred=-6.80D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00011 0.00166 0.00223 0.00289 0.00762 Eigenvalues --- 0.00941 0.01172 0.01404 0.01528 0.01562 Eigenvalues --- 0.01784 0.01828 0.01877 0.01996 0.02012 Eigenvalues --- 0.02082 0.02098 0.02103 0.02139 0.02158 Eigenvalues --- 0.02175 0.02194 0.02209 0.02265 0.02328 Eigenvalues --- 0.02481 0.02528 0.02557 0.02876 0.03149 Eigenvalues --- 0.03324 0.03566 0.04028 0.05006 0.05226 Eigenvalues --- 0.05493 0.05638 0.06169 0.06673 0.07094 Eigenvalues --- 0.07293 0.08039 0.08939 0.10212 0.11436 Eigenvalues --- 0.12228 0.12947 0.13848 0.14515 0.14827 Eigenvalues --- 0.15237 0.15359 0.15848 0.15981 0.15985 Eigenvalues --- 0.16188 0.17266 0.17584 0.18528 0.20599 Eigenvalues --- 0.20914 0.21610 0.22220 0.22733 0.22908 Eigenvalues --- 0.23045 0.23644 0.23860 0.24402 0.24478 Eigenvalues --- 0.25178 0.26064 0.27113 0.27834 0.28417 Eigenvalues --- 0.29369 0.30271 0.30388 0.31650 0.31864 Eigenvalues --- 0.32873 0.33217 0.34175 0.34748 0.34799 Eigenvalues --- 0.34925 0.35036 0.35341 0.35417 0.35500 Eigenvalues --- 0.35511 0.35683 0.35815 0.35858 0.35958 Eigenvalues --- 0.36507 0.37374 0.37753 0.40268 0.42468 Eigenvalues --- 0.42661 0.43495 0.44495 0.45761 0.46238 Eigenvalues --- 0.46890 0.47391 0.48295 0.49004 0.49739 Eigenvalues --- 0.50881 0.51690 0.52736 0.52987 0.53326 Eigenvalues --- 0.55447 0.56339 0.56593 0.59780 0.60809 Eigenvalues --- 0.63883 0.68147 1.29246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.11638755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23792 0.76208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95001 0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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1.87030 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 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0.00000 -0.00000 0.00000 3.06602 D55 -2.48518 -0.00000 0.00000 -0.00000 -0.00000 -2.48518 D56 0.51966 -0.00000 0.00000 -0.00000 0.00000 0.51966 D57 1.22831 0.00000 0.00000 -0.00000 0.00000 1.22831 D58 -2.05003 0.00000 0.00000 -0.00000 0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 -0.00000 0.00000 -0.20680 D60 -2.55868 0.00000 0.00000 -0.00000 0.00000 -2.55868 D61 2.32188 0.00000 0.00000 -0.00000 0.00000 2.32188 D62 -0.03001 0.00000 0.00000 -0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21011 0.00000 0.00000 -0.00000 0.00000 -0.21011 D65 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 0.00000 0.00000 -0.00000 0.00000 2.91626 D67 -2.83403 0.00000 0.00000 -0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 -0.00000 -0.00000 0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 0.00000 0.00000 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D91 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D92 -3.13177 0.00000 0.00000 0.00000 0.00001 -3.13176 D93 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D94 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13407 -0.00000 -0.00000 -0.00000 -0.00000 3.13407 D100 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D101 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.115452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649467 5.299926 7.298020 2 9 0 -1.112003 7.918908 3.843945 3 9 0 3.887962 9.620499 3.884577 4 8 0 3.115890 5.624282 4.903884 5 1 0 3.257191 5.387584 3.965600 6 7 0 5.254039 7.458885 0.949398 7 7 0 4.347843 6.054558 2.457124 8 7 0 4.950355 7.089394 3.081308 9 7 0 2.054752 7.542585 8.479395 10 7 0 -0.391121 9.414572 15.446000 11 6 0 4.553215 6.322052 1.180070 12 6 0 5.482166 7.915865 2.169045 13 6 0 4.939620 7.173902 4.533765 14 6 0 3.540241 6.926835 5.063323 15 6 0 2.419406 8.004955 4.927828 16 6 0 1.063702 7.508176 4.596313 17 6 0 0.116894 8.358402 4.155757 18 6 0 0.344796 9.789788 4.256590 19 6 0 1.632260 10.179276 4.202691 20 6 0 2.658017 9.343993 4.365627 21 6 0 3.076240 7.577530 6.296751 22 6 0 2.297420 6.917379 7.365230 23 6 0 1.011369 5.521732 8.873301 24 6 0 1.324796 6.764742 9.351574 25 6 0 0.953794 7.318430 10.667674 26 6 0 0.291565 6.537853 11.624844 27 6 0 -0.057525 7.072072 12.854765 28 6 0 0.257857 8.405345 13.143951 29 6 0 0.922235 9.194895 12.199249 30 6 0 1.265665 8.649933 10.971065 31 6 0 -0.101665 8.964321 14.419090 32 1 0 4.184425 5.675248 0.397251 33 1 0 6.010469 8.819366 2.436972 34 1 0 0.834960 6.457381 4.724328 35 1 0 -0.487112 10.425546 4.554552 36 1 0 3.703377 8.371788 6.689394 37 1 0 0.448517 4.732462 9.349651 38 1 0 0.048255 5.502035 11.415184 39 1 0 -0.569550 6.464520 13.592269 40 1 0 1.164122 10.226304 12.429972 41 1 0 1.779655 9.252019 10.231479 42 1 0 5.326217 8.148766 4.819769 43 1 0 5.585224 6.391898 4.942424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139593 0.000000 3 F 5.943888 5.281734 0.000000 4 O 2.826215 4.925835 4.195811 0.000000 5 H 3.701011 5.050966 4.280421 0.977941 0.000000 6 N 7.613084 7.008318 3.892816 4.855451 4.168353 7 N 5.593297 5.933716 3.868469 2.772991 1.977340 8 N 5.646124 6.166189 2.860142 2.972137 2.558307 9 N 2.566986 5.626487 5.365701 4.194065 5.144340 10 N 9.353282 11.720254 12.329617 11.738894 12.701433 11 C 6.848781 6.460717 4.317021 4.052107 3.211243 12 C 6.916582 6.803556 2.896604 4.281350 3.817110 13 C 4.688070 6.136207 2.741034 2.421633 2.518792 14 C 3.348989 4.910648 2.960774 1.379180 1.911650 15 C 3.678015 3.695004 2.419714 2.480577 2.911768 16 C 3.538179 2.338472 3.597906 2.802701 3.115462 17 C 4.645091 1.341853 3.985898 4.126631 4.327053 18 C 5.577753 2.406809 3.566662 5.044739 5.286409 19 C 5.778357 3.573365 2.345554 4.841570 5.065266 20 C 5.096133 4.063997 1.349307 3.786240 4.021467 21 C 2.868048 4.865612 3.263617 2.399340 3.203572 22 C 1.743707 5.002667 4.685256 2.898313 3.849534 23 C 1.714024 5.962348 7.068384 4.493974 5.398819 24 C 2.543262 6.132215 6.679314 4.928551 5.885527 25 C 3.989096 7.154815 7.740754 6.384832 7.345175 26 C 4.700826 8.026189 9.074608 7.347294 8.293496 27 C 6.077149 9.111747 10.125494 8.682348 9.635460 28 C 6.764253 9.412930 10.019495 9.154309 10.116571 29 C 6.302515 8.693524 8.838011 8.413308 9.366996 30 C 4.986091 7.548744 7.618186 7.027701 7.980328 31 C 8.197798 10.674613 11.283779 10.585258 11.547745 32 H 7.361216 6.705659 5.273931 4.631858 3.698058 33 H 7.418529 7.315736 2.691172 4.967172 4.657721 34 H 2.937178 2.588784 4.475636 2.434940 2.754512 35 H 6.193833 2.679307 4.498694 6.012969 6.304580 36 H 3.745037 5.611556 3.075768 3.328960 4.064924 37 H 2.444072 6.549921 8.098748 5.260710 6.107851 38 H 4.422190 8.031882 9.402932 7.198774 8.112131 39 H 6.774798 9.871136 11.138622 9.475046 10.415205 40 H 7.130336 9.177401 8.989443 9.034933 9.971948 41 H 4.923531 7.137188 6.698052 6.582497 7.508542 42 H 5.270304 6.515807 2.260345 3.356432 3.554517 43 H 4.715020 6.956383 3.797842 2.586181 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613640 6.142414 0.000000 10 N 15.679414 14.228786 13.668336 7.617100 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411907 12 C 1.322275 2.198669 1.340933 7.190760 14.595176 13 C 3.609399 2.432195 1.454953 4.901672 12.349667 14 C 4.488270 2.864500 2.437875 3.775629 11.377364 15 C 4.915409 3.691516 3.263984 3.600054 10.978070 16 C 5.555299 4.180277 4.192457 4.007704 11.111550 17 C 6.122102 5.108227 5.111474 4.807775 11.350910 18 C 6.361706 5.763194 5.466680 5.079956 11.219860 19 C 5.576893 5.237814 4.670613 5.041909 11.449491 20 C 4.686532 4.161523 3.462297 4.531235 11.492471 21 C 5.775039 4.321939 3.753619 2.410103 9.955203 22 C 7.085035 5.388710 5.041789 1.300436 8.874856 23 C 9.194621 7.251433 7.177768 2.308171 7.766695 24 C 9.301471 7.561522 7.250263 1.377887 6.863526 25 C 10.628110 8.973855 8.577756 2.459861 5.388414 26 C 11.808455 10.036636 9.746822 3.743282 4.831439 27 C 13.042243 11.338145 10.981786 4.881286 3.509001 28 C 13.212296 11.681715 11.180700 5.072600 2.595985 29 C 12.179384 10.793771 10.188019 4.224930 3.509210 30 C 10.851707 9.419288 8.846496 2.838538 4.832665 31 C 14.573350 13.090205 12.553229 6.476994 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167344 33 H 2.153131 3.226282 2.128805 7.334081 14.511010 34 H 5.897573 4.200336 4.476095 4.094641 11.189392 35 H 7.399935 6.847009 6.547244 5.493354 10.938689 36 H 6.015439 4.867957 4.027130 2.570923 9.722677 37 H 10.054386 8.028674 8.069312 3.351735 7.732568 38 H 11.851671 9.951812 9.798151 4.099844 5.634578 39 H 13.955111 12.179502 11.888655 5.847278 3.488690 40 H 12.497585 11.269306 10.562826 4.858254 3.489142 41 H 10.071926 8.789763 8.115123 2.463258 5.650657 42 H 3.932037 3.305301 2.070214 4.945989 12.132890 43 H 4.146372 2.796717 2.086459 5.128204 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629362 4.123023 2.682800 1.561080 0.000000 16 C 5.025367 5.057734 3.890809 2.586368 1.481426 17 C 5.716850 5.738381 4.980424 3.819996 2.454095 18 C 6.261067 5.853376 5.294535 4.365568 2.817835 19 C 5.704945 4.907192 4.481129 3.867745 2.423447 20 C 4.782434 3.852316 3.153296 2.666037 1.471744 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175752 3.881265 2.616002 2.671821 23 C 8.507114 8.406364 6.082138 4.783873 4.869879 24 C 8.797280 8.378397 6.037024 4.829448 4.722905 25 C 10.196236 9.648304 7.316593 6.184804 5.963654 26 C 11.282798 10.874438 8.502493 7.332036 7.178448 27 C 12.574575 12.065852 9.706743 8.583215 8.357140 28 C 12.881174 12.164767 9.877786 8.846275 8.505133 29 C 11.952386 11.092064 8.887263 7.932180 7.518713 30 C 10.587284 9.787405 7.557476 6.560806 6.186100 31 C 14.280096 13.503409 11.240098 10.244277 9.867129 32 H 1.080355 3.137476 4.463971 4.873774 5.391564 33 H 3.152772 1.080372 2.872422 4.072029 4.445600 34 H 5.138628 5.500288 4.171085 2.766559 2.224155 35 H 7.323298 6.900829 6.326377 5.359049 3.800848 36 H 5.939385 4.879089 2.758616 2.181424 2.210490 37 H 9.279946 9.329136 7.023062 5.722467 5.843469 38 H 11.212699 10.992954 8.606655 7.387161 7.346614 39 H 13.428540 13.008448 10.625943 9.478767 9.294048 40 H 12.381011 11.369708 9.269392 8.414271 7.924159 41 H 9.909860 8.971997 6.838705 5.934305 5.485723 42 H 4.145096 2.665502 1.087020 2.177647 2.912372 43 H 3.901951 3.166184 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735150 4.064127 3.638578 2.650385 22 C 3.088366 4.139077 4.661236 4.591739 3.875061 23 C 4.716071 5.576918 6.322551 6.625166 6.135166 24 C 4.820101 5.567342 6.005845 6.185837 5.769721 25 C 6.075319 6.647331 6.897862 7.102166 6.835428 26 C 7.137084 7.689745 8.054135 8.375308 8.134541 27 C 8.345619 8.795329 9.026431 9.347111 9.197894 28 C 8.632289 8.989422 8.994967 9.218566 9.148814 29 C 7.789073 8.126872 7.985810 8.088144 8.025011 30 C 6.479341 6.917593 6.872514 6.948681 6.786175 31 C 9.998269 10.283527 10.205741 10.433476 10.432263 32 H 5.543525 6.153901 6.823979 6.425045 5.615837 33 H 5.554500 6.156373 6.029309 4.912823 3.903059 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477743 4.391168 4.382845 3.706782 2.727243 37 H 5.538706 6.343024 7.178202 7.586846 7.140631 38 H 7.180023 7.801463 8.349744 8.741036 8.442022 39 H 9.202388 9.649132 9.952303 10.334968 10.190165 40 H 8.292437 8.546835 8.225936 8.240724 8.248870 41 H 5.942109 6.362210 6.168250 6.101460 5.931964 42 H 4.316170 5.255655 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475239 0.000000 26 C 6.101141 4.723538 3.020200 2.507349 1.401436 27 C 7.285844 5.975340 4.404332 3.778572 2.422153 28 C 7.450685 6.306146 5.207826 4.267559 2.792429 29 C 6.488073 5.517785 4.956007 3.765229 2.422362 30 C 5.126152 4.131381 3.775039 2.485999 1.400789 31 C 8.831459 7.726741 6.621634 5.705494 4.230375 32 H 6.296893 7.325054 9.051811 9.462790 10.891218 33 H 5.004972 6.456934 8.791571 8.601670 9.775849 34 H 2.958139 3.053646 4.256823 4.663241 6.006571 35 H 4.883025 5.287794 6.704062 6.300470 7.007186 36 H 1.085502 2.132785 4.487669 3.915029 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946136 38 H 6.298787 4.843972 2.718298 2.735410 2.162882 39 H 8.231352 6.870270 5.065255 4.654264 3.406317 40 H 6.949000 6.155076 5.899682 4.635166 3.406709 41 H 4.468459 3.732828 4.043507 2.677251 2.147342 42 H 2.751396 4.143584 6.476908 6.201948 7.348846 43 H 3.087868 4.117739 6.093368 6.142546 7.422068 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914584 13.233855 13.614321 12.740367 11.365450 33 H 11.060206 12.182117 12.161552 11.015134 9.765890 34 H 6.922347 8.202340 8.661274 7.960907 6.634343 35 H 8.106142 8.962359 8.855166 7.870334 6.884524 36 H 6.273950 7.337945 7.316696 6.226617 4.934826 37 H 2.908707 4.244488 5.284234 5.315819 4.317788 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616949 9.731655 9.749160 8.657146 7.387672 43 H 8.526363 9.742094 9.984982 9.069827 7.752537 31 32 33 34 35 31 C 0.000000 32 H 15.026662 0.000000 33 H 13.451778 4.168978 0.000000 34 H 10.057357 5.527590 6.131628 0.000000 35 H 9.979623 7.853137 7.020151 4.186052 0.000000 36 H 8.635835 6.862493 4.858610 3.969163 5.131830 37 H 6.626503 9.746349 9.768481 4.951596 7.501972 38 H 4.586213 11.769994 11.276566 6.804347 8.461433 39 H 2.674239 14.047481 13.163684 8.978479 9.867971 40 H 2.674212 13.214414 11.194937 8.584293 8.049132 41 H 4.599807 10.737237 8.879262 6.247492 6.224379 42 H 11.057758 5.194290 2.568195 4.800133 6.248909 43 H 11.347479 4.809825 3.514359 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627856 2.240285 0.000000 39 H 8.339380 4.694283 2.459219 0.000000 40 H 6.545326 6.338988 4.959200 4.302042 0.000000 41 H 4.125757 4.793323 4.296659 4.958208 2.482235 42 H 2.485729 7.482174 8.852206 10.702967 8.919328 43 H 3.242409 6.968726 8.564257 10.616324 9.503273 41 42 43 41 H 0.000000 42 H 6.563678 0.000000 43 H 7.115950 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425928710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000032 0.000023 -0.000015 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1779 1272. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000226 -0.000000989 2 9 0.000000323 0.000001442 -0.000000081 3 9 0.000000395 0.000001288 0.000000934 4 8 0.000000148 0.000000835 -0.000000766 5 1 0.000000185 0.000001234 -0.000000886 6 7 0.000000431 0.000002494 0.000000153 7 7 0.000000363 0.000001952 -0.000000582 8 7 0.000000245 0.000001574 0.000000161 9 7 0.000000022 -0.000000690 -0.000000104 10 7 -0.000000610 -0.000003582 0.000000612 11 6 0.000000376 0.000002353 -0.000000368 12 6 0.000000393 0.000001970 0.000000383 13 6 0.000000259 0.000000956 -0.000000027 14 6 0.000000050 0.000000730 -0.000000150 15 6 0.000000224 0.000000836 0.000000195 16 6 0.000000093 0.000001057 -0.000000132 17 6 0.000000156 0.000001285 0.000000128 18 6 0.000000262 0.000001152 0.000000815 19 6 0.000000082 0.000001327 0.000001034 20 6 0.000000237 0.000001002 0.000000953 21 6 0.000000127 0.000000278 0.000000038 22 6 -0.000000166 -0.000000109 -0.000000154 23 6 -0.000000169 -0.000000955 -0.000001065 24 6 -0.000000243 -0.000000985 -0.000000524 25 6 -0.000000292 -0.000001641 -0.000000218 26 6 -0.000000514 -0.000002039 -0.000000491 27 6 -0.000000440 -0.000002377 -0.000000351 28 6 -0.000000484 -0.000002534 0.000000331 29 6 -0.000000438 -0.000002364 0.000000739 30 6 -0.000000189 -0.000001606 0.000000451 31 6 -0.000000489 -0.000003412 0.000000163 32 1 0.000000442 0.000002779 -0.000000682 33 1 0.000000373 0.000001884 0.000000839 34 1 0.000000146 0.000000972 -0.000000595 35 1 0.000000286 0.000001039 0.000001019 36 1 0.000000037 0.000000043 0.000000459 37 1 -0.000000251 -0.000000985 -0.000001338 38 1 -0.000000417 -0.000001910 -0.000001087 39 1 -0.000000536 -0.000002820 -0.000000741 40 1 -0.000000343 -0.000002390 0.000001041 41 1 -0.000000206 -0.000001442 0.000000656 42 1 0.000000152 0.000000821 0.000000489 43 1 0.000000104 0.000000764 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000048 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 178 DE= 6.87D-11 DEPred=-1.12D-11 R=-6.16D+00 Trust test=-6.16D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00002 0.00108 0.00209 0.00303 0.00720 Eigenvalues --- 0.00823 0.01041 0.01365 0.01490 0.01562 Eigenvalues --- 0.01666 0.01774 0.01837 0.01912 0.02010 Eigenvalues --- 0.02063 0.02070 0.02120 0.02131 0.02137 Eigenvalues --- 0.02165 0.02188 0.02212 0.02214 0.02275 Eigenvalues --- 0.02358 0.02438 0.02534 0.02718 0.03125 Eigenvalues --- 0.03230 0.03464 0.03808 0.04707 0.04807 Eigenvalues --- 0.05408 0.05545 0.05846 0.06296 0.07018 Eigenvalues --- 0.07105 0.07417 0.08857 0.09973 0.11122 Eigenvalues --- 0.11446 0.12874 0.13408 0.13851 0.14498 Eigenvalues --- 0.14722 0.15351 0.15694 0.15926 0.15983 Eigenvalues --- 0.16239 0.17126 0.17731 0.18400 0.18939 Eigenvalues --- 0.20462 0.21000 0.21669 0.22250 0.22419 Eigenvalues --- 0.22942 0.23436 0.23800 0.24247 0.24311 Eigenvalues --- 0.24889 0.25930 0.26065 0.27170 0.27596 Eigenvalues --- 0.28968 0.29507 0.29861 0.31315 0.31992 Eigenvalues --- 0.32092 0.33028 0.33731 0.34256 0.34437 Eigenvalues --- 0.34847 0.35051 0.35179 0.35323 0.35419 Eigenvalues --- 0.35516 0.35588 0.35861 0.35863 0.35954 Eigenvalues --- 0.36141 0.36802 0.37921 0.38867 0.42324 Eigenvalues --- 0.42818 0.43611 0.44984 0.45708 0.46431 Eigenvalues --- 0.46925 0.47183 0.48577 0.48869 0.49524 Eigenvalues --- 0.50743 0.51858 0.52343 0.53188 0.54535 Eigenvalues --- 0.55338 0.56054 0.57923 0.59450 0.60656 Eigenvalues --- 0.62913 0.70491 1.28937 Eigenvalue 1 is 1.66D-05 Eigenvector: D87 D88 D85 D86 D79 1 0.25850 0.25523 0.25079 0.24752 -0.24664 D75 D80 D24 D76 D25 1 -0.24233 -0.22866 -0.22464 -0.22435 -0.22157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.54422985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45839 0.54161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11731 -0.00000 -0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 0.00000 0.00000 2.10861 A26 2.03184 0.00000 -0.00000 0.00000 -0.00000 2.03184 A27 2.14731 0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 -0.00000 -0.00000 0.00000 0.00000 2.08541 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 0.00000 -0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 0.00000 -0.00000 -0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 -0.00000 -0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 0.00000 0.00000 2.12883 A43 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08531 A44 2.18386 0.00000 0.00000 0.00000 0.00000 2.18386 A45 2.03210 -0.00000 0.00000 0.00000 0.00000 2.03210 A46 2.12828 -0.00000 -0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 -0.00000 -0.00000 -0.00000 1.94958 A49 1.99285 0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A54 2.25114 -0.00000 0.00000 -0.00000 0.00000 2.25114 A55 1.99648 0.00000 -0.00000 -0.00000 -0.00000 1.99648 A56 2.07836 -0.00000 -0.00000 -0.00000 -0.00000 2.07836 A57 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A77 3.14164 -0.00000 -0.00000 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3.06602 D55 -2.48518 0.00000 0.00000 0.00000 0.00000 -2.48518 D56 0.51966 -0.00000 -0.00000 0.00000 0.00000 0.51966 D57 1.22831 0.00000 -0.00000 0.00000 0.00000 1.22832 D58 -2.05003 -0.00000 -0.00000 0.00000 0.00000 -2.05003 D59 -0.20680 -0.00000 -0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 -0.00000 -0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00000 2.32187 D62 -0.03001 -0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 -0.00000 0.00000 -0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 -0.00000 0.00000 0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 0.00000 0.00000 0.50738 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 -0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 0.00000 0.00000 2.65667 D73 2.74735 -0.00000 -0.00000 -0.00000 -0.00000 2.74735 D74 -0.25196 0.00000 -0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11177 -0.00000 0.00000 -0.00001 -0.00000 -0.11177 D76 3.01657 0.00000 0.00000 -0.00001 -0.00000 3.01656 D77 1.20787 -0.00000 0.00000 -0.00000 -0.00000 1.20786 D78 -1.94698 0.00000 0.00000 -0.00000 -0.00000 -1.94699 D79 -2.72919 -0.00000 0.00000 -0.00001 -0.00000 -2.72919 D80 0.39914 -0.00000 0.00000 -0.00001 -0.00000 0.39914 D81 0.00798 -0.00000 -0.00000 0.00000 -0.00000 0.00798 D82 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.13312 -0.00000 -0.00000 -0.00000 -0.00001 -3.13313 D84 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D85 -3.06508 -0.00000 -0.00002 -0.00001 -0.00003 -3.06511 D86 0.07785 -0.00000 -0.00002 -0.00001 -0.00003 0.07782 D87 0.08246 -0.00000 -0.00002 -0.00001 -0.00003 0.08242 D88 -3.05780 -0.00000 -0.00002 -0.00001 -0.00003 -3.05783 D89 -3.13571 0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D90 0.01116 -0.00000 -0.00000 -0.00000 -0.00000 0.01116 D91 0.00455 0.00000 -0.00000 -0.00000 -0.00000 0.00455 D92 -3.13176 -0.00000 -0.00000 -0.00000 -0.00000 -3.13176 D93 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13676 D94 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D96 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D100 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D103 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 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 0.000022 0.000004 NO Predicted change in Energy=-1.567222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649466 5.299924 7.298021 2 9 0 -1.112006 7.918889 3.843940 3 9 0 3.887949 9.620504 3.884577 4 8 0 3.115898 5.624282 4.903882 5 1 0 3.257205 5.387584 3.965599 6 7 0 5.254040 7.458893 0.949397 7 7 0 4.347859 6.054557 2.457125 8 7 0 4.950359 7.089402 3.081308 9 7 0 2.054751 7.542582 8.479395 10 7 0 -0.391104 9.414580 15.446002 11 6 0 4.553229 6.322052 1.180071 12 6 0 5.482161 7.915877 2.169044 13 6 0 4.939621 7.173912 4.533765 14 6 0 3.540242 6.926837 5.063323 15 6 0 2.419401 8.004951 4.927827 16 6 0 1.063700 7.508166 4.596310 17 6 0 0.116888 8.358388 4.155755 18 6 0 0.344782 9.789775 4.256592 19 6 0 1.632243 10.179270 4.202694 20 6 0 2.658006 9.343991 4.365628 21 6 0 3.076237 7.577530 6.296751 22 6 0 2.297419 6.917377 7.365230 23 6 0 1.011368 5.521730 8.873302 24 6 0 1.324794 6.764740 9.351574 25 6 0 0.953794 7.318429 10.667674 26 6 0 0.291531 6.537866 11.624832 27 6 0 -0.057555 7.072087 12.854753 28 6 0 0.257862 8.405348 13.143952 29 6 0 0.922272 9.194885 12.199262 30 6 0 1.265699 8.649921 10.971078 31 6 0 -0.101655 8.964325 14.419092 32 1 0 4.184448 5.675242 0.397252 33 1 0 6.010452 8.819385 2.436969 34 1 0 0.834964 6.457369 4.724321 35 1 0 -0.487130 10.425527 4.554555 36 1 0 3.703369 8.371791 6.689394 37 1 0 0.448519 4.732459 9.349653 38 1 0 0.048190 5.502058 11.415161 39 1 0 -0.569606 6.464544 13.592248 40 1 0 1.164187 10.226286 12.429995 41 1 0 1.779713 9.251997 10.231500 42 1 0 5.326211 8.148778 4.819768 43 1 0 5.585228 6.391911 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139589 0.000000 3 F 5.943889 5.281732 0.000000 4 O 2.826222 4.925836 4.195812 0.000000 5 H 3.701019 5.050971 4.280423 0.977941 0.000000 6 N 7.613089 7.008318 3.892820 4.855450 4.168351 7 N 5.593305 5.933726 3.868477 2.772992 1.977340 8 N 5.646131 6.166192 2.860146 2.972137 2.558305 9 N 2.566986 5.626491 5.365699 4.194067 5.144343 10 N 9.353284 11.720265 12.329608 11.738897 12.701437 11 C 6.848788 6.460725 4.317029 4.052107 3.211242 12 C 6.916587 6.803552 2.896605 4.281349 3.817107 13 C 4.688076 6.136207 2.741035 2.421632 2.518790 14 C 3.348993 4.910648 2.960774 1.379180 1.911650 15 C 3.678015 3.695004 2.419714 2.480578 2.911771 16 C 3.538177 2.338471 3.597905 2.802701 3.115466 17 C 4.645088 1.341852 3.985897 4.126632 4.327058 18 C 5.577747 2.406809 3.566662 5.044739 5.286413 19 C 5.778353 3.573364 2.345554 4.841570 5.065271 20 C 5.096132 4.063996 1.349307 3.786241 4.021470 21 C 2.868049 4.865612 3.263618 2.399340 3.203573 22 C 1.743707 5.002667 4.685256 2.898316 3.849538 23 C 1.714024 5.962345 7.068384 4.493980 5.398826 24 C 2.543262 6.132217 6.679312 4.928556 5.885533 25 C 3.989096 7.154818 7.740751 6.384836 7.345180 26 C 4.700828 8.026171 9.074604 7.347303 8.293505 27 C 6.077151 9.111734 10.125487 8.682355 9.635468 28 C 6.764254 9.412938 10.019489 9.154313 10.116576 29 C 6.302515 8.693552 8.838007 8.413308 9.366998 30 C 4.986091 7.548773 7.618183 7.027701 7.980330 31 C 8.197800 10.674623 11.283772 10.585261 11.547750 32 H 7.361223 6.705671 5.273940 4.631858 3.698057 33 H 7.418533 7.315727 2.691167 4.967171 4.657719 34 H 2.937180 2.588784 4.475635 2.434940 2.754514 35 H 6.193825 2.679306 4.498694 6.012969 6.304584 36 H 3.745038 5.611556 3.075769 3.328960 4.064925 37 H 2.444072 6.549919 8.098748 5.260717 6.107859 38 H 4.422193 8.031844 9.402928 7.198786 8.112142 39 H 6.774800 9.871110 11.138615 9.475055 10.415214 40 H 7.130336 9.177443 8.989439 9.034931 9.971948 41 H 4.923530 7.137236 6.698051 6.582493 7.508541 42 H 5.270309 6.515806 2.260345 3.356432 3.554516 43 H 4.715028 6.956383 3.797843 2.586181 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613645 6.142415 0.000000 10 N 15.679410 14.228789 13.668333 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811032 15.411909 12 C 1.322275 2.198668 1.340933 7.190760 14.595169 13 C 3.609400 2.432195 1.454953 4.901672 12.349661 14 C 4.488270 2.864504 2.437876 3.775629 11.377362 15 C 4.915411 3.691525 3.263987 3.600054 10.978068 16 C 5.555299 4.180286 4.192459 4.007707 11.111556 17 C 6.122104 5.108238 5.111477 4.807777 11.350915 18 C 6.361710 5.763207 5.466684 5.079955 11.219857 19 C 5.576899 5.237827 4.670618 5.041906 11.449483 20 C 4.686537 4.161534 3.462302 4.531233 11.492464 21 C 5.775040 4.321943 3.753621 2.410102 9.955200 22 C 7.085037 5.388715 5.041792 1.300436 8.874855 23 C 9.194625 7.251441 7.177774 2.308171 7.766698 24 C 9.301473 7.561528 7.250266 1.377887 6.863527 25 C 10.628112 8.973860 8.577758 2.459861 5.388415 26 C 11.808459 10.036645 9.746829 3.743284 4.831440 27 C 13.042245 11.338153 10.981791 4.881287 3.509003 28 C 13.212295 11.681719 11.180700 5.072600 2.595985 29 C 12.179381 10.793772 10.188013 4.224928 3.509209 30 C 10.851704 9.419289 8.846491 2.838536 4.832665 31 C 14.573348 13.090209 12.553228 6.476993 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167349 33 H 2.153130 3.226282 2.128806 7.334079 14.511000 34 H 5.897570 4.200341 4.476095 4.094649 11.189405 35 H 7.399940 6.847022 6.547249 5.493351 10.938686 36 H 6.015441 4.867960 4.027131 2.570921 9.722669 37 H 10.054391 8.028682 8.069318 3.351734 7.732574 38 H 11.851679 9.951825 9.798164 4.099847 5.634580 39 H 13.955115 12.179511 11.888663 5.847279 3.488693 40 H 12.497579 11.269304 10.562816 4.858251 3.489139 41 H 10.071921 8.789761 8.115113 2.463254 5.650656 42 H 3.932038 3.305301 2.070214 4.945988 12.132880 43 H 4.146373 2.796713 2.086458 5.128203 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058516 3.622996 1.516489 0.000000 15 C 4.629368 4.123023 2.682800 1.561081 0.000000 16 C 5.025372 5.057731 3.890810 2.586369 1.481427 17 C 5.716859 5.738379 4.980425 3.819996 2.454095 18 C 6.261078 5.853376 5.294535 4.365569 2.817835 19 C 5.704957 4.907193 4.481130 3.867746 2.423447 20 C 4.782443 3.852317 3.153297 2.666037 1.471743 21 C 5.471575 4.789667 2.596772 1.469709 1.577363 22 C 6.610543 6.175754 3.881267 2.616003 2.671821 23 C 8.507120 8.406367 6.082142 4.783876 4.869879 24 C 8.797285 8.378399 6.037026 4.829450 4.722905 25 C 10.196240 9.648304 7.316594 6.184805 5.963653 26 C 11.282805 10.874442 8.502501 7.332041 7.178443 27 C 12.574581 12.065854 9.706749 8.583218 8.357135 28 C 12.881178 12.164765 9.877784 8.846275 8.505132 29 C 11.952388 11.092056 8.887252 7.932177 7.518716 30 C 10.587286 9.787399 7.557466 6.560802 6.186104 31 C 14.280099 13.503404 11.240095 10.244276 9.867129 32 H 1.080356 3.137475 4.463971 4.873777 5.391571 33 H 3.152771 1.080372 2.872424 4.072028 4.445596 34 H 5.138629 5.500284 4.171085 2.766559 2.224155 35 H 7.323310 6.900829 6.326378 5.359049 3.800848 36 H 5.939388 4.879091 2.758617 2.181424 2.210489 37 H 9.279953 9.329140 7.023067 5.722471 5.843469 38 H 11.212709 10.992964 8.606672 7.387170 7.346606 39 H 13.428547 13.008453 10.625953 9.478772 9.294041 40 H 12.381011 11.369697 9.269376 8.414265 7.924166 41 H 9.909860 8.971986 6.838687 5.934297 5.485733 42 H 4.145096 2.665503 1.087020 2.177647 2.912371 43 H 3.901950 3.166187 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369412 1.346168 0.000000 20 C 2.442392 2.733631 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064126 3.638577 2.650384 22 C 3.088367 4.139077 4.661233 4.591736 3.875060 23 C 4.716071 5.576915 6.322544 6.625160 6.135163 24 C 4.820103 5.567342 6.005839 6.185831 5.769718 25 C 6.075322 6.647332 6.897857 7.102160 6.835424 26 C 7.137076 7.689728 8.054112 8.375289 8.134531 27 C 8.345613 8.795316 9.026411 9.347093 9.197884 28 C 8.632294 8.989426 8.994964 9.218559 9.148809 29 C 7.789088 8.126892 7.985825 8.088150 8.025012 30 C 6.479357 6.917614 6.872530 6.948689 6.786178 31 C 9.998275 10.283531 10.205738 10.433470 10.432258 32 H 5.543533 6.153914 6.823995 6.425060 5.615849 33 H 5.554494 6.156366 6.029303 4.912818 3.903055 34 H 1.082996 2.110160 3.400585 3.841913 3.432889 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477744 4.391168 4.382843 3.706780 2.727242 37 H 5.538706 6.343022 7.178195 7.586840 7.140628 38 H 7.180004 7.801431 8.349707 8.741008 8.442009 39 H 9.202376 9.649110 9.952273 10.334943 10.190152 40 H 8.292459 8.546866 8.225964 8.240738 8.248875 41 H 5.942137 6.362248 6.168287 6.101482 5.931974 42 H 4.316169 5.255654 5.274910 4.260173 2.958733 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539925 1.475240 0.000000 26 C 6.101143 4.723540 3.020202 2.507350 1.401436 27 C 7.285844 5.975342 4.404334 3.778573 2.422153 28 C 7.450684 6.306146 5.207829 4.267560 2.792430 29 C 6.488069 5.517784 4.956008 3.765229 2.422363 30 C 5.126149 4.131379 3.775040 2.485999 1.400789 31 C 8.831457 7.726741 6.621637 5.705494 4.230376 32 H 6.296897 7.325059 9.051818 9.462796 10.891224 33 H 5.004971 6.456935 8.791573 8.601670 9.775846 34 H 2.958141 3.053650 4.256828 4.663248 6.006579 35 H 4.883024 5.287790 6.704051 6.300463 7.007178 36 H 1.085502 2.132785 4.487669 3.915027 4.949389 37 H 4.931485 3.482849 1.080120 2.213149 2.946138 38 H 6.298792 4.843976 2.718299 2.735411 2.162882 39 H 8.231354 6.870272 5.065257 4.654264 3.406317 40 H 6.948995 6.155074 5.899683 4.635166 3.406709 41 H 4.468452 3.732824 4.043508 2.677250 2.147342 42 H 2.751397 4.143586 6.476912 6.201949 7.348845 43 H 3.087867 4.117740 6.093374 6.142548 7.422068 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455450 3.722541 32 H 11.914591 13.233862 13.614327 12.740373 11.365456 33 H 11.060209 12.182118 12.161546 11.015123 9.765880 34 H 6.922345 8.202341 8.661285 7.960927 6.634364 35 H 8.106112 8.962332 8.855162 7.870352 6.884544 36 H 6.273952 7.337945 7.316691 6.226606 4.934816 37 H 2.908708 4.244490 5.284238 5.315822 4.317790 38 H 1.084470 2.132744 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874148 3.393409 2.147220 1.083366 42 H 8.616957 9.731659 9.749155 8.657132 7.387659 43 H 8.526377 9.742103 9.984979 9.069812 7.752521 31 32 33 34 35 31 C 0.000000 32 H 15.026667 0.000000 33 H 13.451771 4.168978 0.000000 34 H 10.057369 5.527593 6.131621 0.000000 35 H 9.979619 7.853153 7.020145 4.186052 0.000000 36 H 8.635829 6.862497 4.858610 3.969165 5.131828 37 H 6.626507 9.746357 9.768484 4.951601 7.501962 38 H 4.586213 11.770002 11.276576 6.804335 8.461386 39 H 2.674239 14.047488 13.163688 8.978474 9.867932 40 H 2.674212 13.214419 11.194919 8.584319 8.049167 41 H 4.599808 10.737241 8.879246 6.247521 6.224424 42 H 11.057752 5.194290 2.568196 4.800133 6.248909 43 H 11.347474 4.809823 3.514364 4.755719 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627864 2.240283 0.000000 39 H 8.339382 4.694285 2.459219 0.000000 40 H 6.545311 6.338992 4.959200 4.302042 0.000000 41 H 4.125740 4.793325 4.296659 4.958207 2.482235 42 H 2.485729 7.482177 8.852222 10.702976 8.919307 43 H 3.242409 6.968732 8.564283 10.616340 9.503248 41 42 43 41 H 0.000000 42 H 6.563656 0.000000 43 H 7.115922 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278184 0.0637801 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4420848253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000018 -0.000016 0.000011 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1755 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3319 2642. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000101 -0.000001278 2 9 0.000000078 0.000001333 -0.000000151 3 9 0.000000037 0.000001232 0.000001056 4 8 0.000000001 0.000000521 -0.000000906 5 1 0.000000134 0.000001338 -0.000000604 6 7 0.000000486 0.000002536 0.000000219 7 7 0.000000327 0.000001877 -0.000000613 8 7 0.000000137 0.000001878 -0.000000222 9 7 -0.000000230 -0.000000516 0.000000090 10 7 -0.000000765 -0.000003726 0.000000613 11 6 0.000000163 0.000002027 -0.000000416 12 6 0.000000515 0.000002119 0.000000864 13 6 0.000000300 0.000001006 0.000000194 14 6 0.000000122 0.000000939 -0.000000364 15 6 0.000000123 0.000000781 0.000000044 16 6 0.000000345 0.000001068 0.000000003 17 6 0.000000223 0.000001191 0.000000231 18 6 0.000000089 0.000001126 0.000000674 19 6 0.000000808 0.000001144 0.000001122 20 6 0.000000327 0.000001296 0.000000709 21 6 -0.000000064 0.000000168 0.000000119 22 6 0.000000173 -0.000000267 -0.000000400 23 6 -0.000000112 -0.000000785 -0.000000867 24 6 -0.000000212 -0.000001099 -0.000000423 25 6 -0.000000339 -0.000001550 -0.000000188 26 6 -0.000000305 -0.000002066 -0.000000747 27 6 -0.000000471 -0.000002495 -0.000000252 28 6 -0.000000564 -0.000002892 0.000000071 29 6 -0.000000337 -0.000002105 0.000000616 30 6 -0.000000324 -0.000001848 0.000000412 31 6 -0.000000262 -0.000002988 0.000000385 32 1 0.000000422 0.000002777 -0.000000671 33 1 0.000000326 0.000001811 0.000000885 34 1 0.000000156 0.000000995 -0.000000573 35 1 0.000000173 0.000001163 0.000001087 36 1 0.000000074 0.000000037 0.000000467 37 1 -0.000000278 -0.000001021 -0.000001379 38 1 -0.000000396 -0.000001875 -0.000001064 39 1 -0.000000539 -0.000002861 -0.000000719 40 1 -0.000000378 -0.000002385 0.000001039 41 1 -0.000000218 -0.000001364 0.000000711 42 1 0.000000184 0.000000739 0.000000464 43 1 0.000000132 0.000000841 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000112 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 134 136 137 156 157 164 167 173 174 175 179 DE= -5.05D-11 DEPred=-1.57D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00002 0.00065 0.00187 0.00281 0.00704 Eigenvalues --- 0.00807 0.01081 0.01393 0.01466 0.01526 Eigenvalues --- 0.01764 0.01831 0.01882 0.01938 0.01985 Eigenvalues --- 0.02044 0.02092 0.02108 0.02139 0.02145 Eigenvalues --- 0.02177 0.02200 0.02210 0.02223 0.02337 Eigenvalues --- 0.02381 0.02494 0.02528 0.02695 0.02917 Eigenvalues --- 0.03121 0.03362 0.03650 0.04667 0.05040 Eigenvalues --- 0.05531 0.05670 0.05689 0.06867 0.07158 Eigenvalues --- 0.07321 0.08060 0.08919 0.09796 0.11347 Eigenvalues --- 0.11512 0.12609 0.13763 0.14215 0.14413 Eigenvalues --- 0.15157 0.15351 0.15806 0.15977 0.16000 Eigenvalues --- 0.16132 0.17235 0.17430 0.18587 0.20472 Eigenvalues --- 0.20714 0.21223 0.21787 0.22350 0.22710 Eigenvalues --- 0.23054 0.23713 0.23832 0.24312 0.24459 Eigenvalues --- 0.24896 0.25955 0.26285 0.27673 0.28737 Eigenvalues --- 0.29402 0.30011 0.30312 0.31125 0.32168 Eigenvalues --- 0.32514 0.33128 0.34225 0.34433 0.34881 Eigenvalues --- 0.34991 0.35116 0.35392 0.35416 0.35464 Eigenvalues --- 0.35503 0.35528 0.35815 0.35872 0.36047 Eigenvalues --- 0.36512 0.36900 0.38564 0.39239 0.42337 Eigenvalues --- 0.42675 0.43574 0.44078 0.45541 0.45848 Eigenvalues --- 0.46160 0.47329 0.48318 0.48489 0.49559 Eigenvalues --- 0.50619 0.51183 0.52463 0.52989 0.53341 Eigenvalues --- 0.55030 0.55264 0.56194 0.58824 0.59836 Eigenvalues --- 0.63902 0.68002 1.29455 Eigenvalue 1 is 1.54D-05 Eigenvector: D87 D88 D85 D86 D79 1 0.45205 0.44715 0.43144 0.42655 -0.11845 D77 D75 D80 D78 D76 1 -0.10435 -0.10361 -0.10074 -0.08664 -0.08590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.67554920D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07750 0.37266 0.54985 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64610 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 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2.18079 A40 2.15296 -0.00000 -0.00000 0.00000 -0.00000 2.15296 A41 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 0.00000 0.00000 -0.00000 0.00000 2.08531 A44 2.18386 -0.00000 -0.00000 0.00000 -0.00000 2.18386 A45 2.03210 0.00000 -0.00000 0.00000 0.00000 2.03210 A46 2.12828 0.00000 0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 -0.00000 0.00000 0.00000 0.00000 1.93502 A48 1.94958 0.00000 0.00000 -0.00000 0.00000 1.94959 A49 1.99285 0.00000 0.00000 -0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A52 1.93215 0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A54 2.25114 -0.00000 0.00000 -0.00000 -0.00000 2.25114 A55 1.99648 0.00000 0.00000 -0.00000 0.00000 1.99648 A56 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 A57 2.20832 -0.00000 -0.00000 0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 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3.14169 A77 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 D1 0.00858 -0.00000 -0.00000 0.00000 -0.00000 0.00857 D2 3.13761 -0.00000 -0.00000 0.00000 -0.00000 3.13761 D3 -0.00895 0.00000 0.00000 0.00000 0.00000 -0.00895 D4 3.13221 0.00000 -0.00000 -0.00000 -0.00000 3.13220 D5 -0.89828 -0.00000 -0.00000 -0.00000 -0.00000 -0.89828 D6 1.64393 -0.00000 -0.00000 -0.00000 -0.00000 1.64393 D7 2.86347 0.00000 -0.00000 -0.00000 -0.00000 2.86346 D8 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D11 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D12 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D13 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13623 D16 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D17 3.13436 -0.00000 -0.00000 -0.00000 -0.00000 3.13436 D18 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0.00000 -0.00000 0.00000 -0.86381 D37 2.91985 0.00000 0.00000 -0.00000 0.00000 2.91985 D38 1.61574 0.00000 0.00000 -0.00000 0.00000 1.61574 D39 -0.03983 -0.00000 0.00000 0.00000 0.00000 -0.03982 D40 -2.56006 -0.00000 0.00000 -0.00000 0.00000 -2.56006 D41 2.45084 0.00000 0.00000 0.00000 0.00000 2.45084 D42 -0.06940 0.00000 0.00000 -0.00000 0.00000 -0.06940 D43 0.07407 0.00000 0.00000 -0.00000 -0.00000 0.07407 D44 2.66964 0.00000 -0.00000 -0.00000 -0.00000 2.66964 D45 -2.39757 0.00000 0.00000 -0.00000 -0.00000 -2.39757 D46 0.19800 -0.00000 -0.00000 -0.00000 -0.00000 0.19800 D47 -2.86957 -0.00000 0.00000 -0.00000 0.00000 -2.86957 D48 0.28713 -0.00000 0.00000 -0.00000 0.00000 0.28713 D49 -0.28055 0.00000 0.00000 -0.00000 0.00000 -0.28055 D50 2.87615 0.00000 0.00000 -0.00000 0.00000 2.87615 D51 2.30012 0.00000 0.00000 -0.00000 0.00000 2.30012 D52 -0.82636 0.00000 0.00000 -0.00000 0.00000 -0.82636 D53 0.06118 0.00000 -0.00000 0.00000 -0.00000 0.06118 D54 3.06602 -0.00000 -0.00000 0.00000 -0.00000 3.06602 D55 -2.48518 0.00000 -0.00000 0.00000 -0.00000 -2.48518 D56 0.51966 -0.00000 -0.00000 0.00000 -0.00000 0.51966 D57 1.22832 0.00000 -0.00000 0.00000 -0.00000 1.22832 D58 -2.05003 -0.00000 -0.00000 0.00000 -0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 -0.00000 0.00000 -0.20680 D60 -2.55868 0.00000 -0.00000 0.00000 0.00000 -2.55868 D61 2.32187 0.00000 0.00000 -0.00000 0.00000 2.32188 D62 -0.03001 0.00000 0.00000 -0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 0.00000 -0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91626 0.00000 -0.00000 0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 -0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 0.00000 -0.00000 0.50585 D70 -2.43593 -0.00000 0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 -0.00000 0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 0.00000 0.00000 2.65667 D73 2.74735 -0.00000 0.00000 -0.00000 0.00000 2.74735 D74 -0.25196 0.00000 0.00000 0.00000 0.00000 -0.25196 D75 -0.11177 0.00000 0.00001 -0.00000 0.00001 -0.11177 D76 3.01656 0.00000 0.00000 0.00000 0.00001 3.01657 D77 1.20786 -0.00000 0.00000 -0.00000 0.00000 1.20787 D78 -1.94699 -0.00000 0.00000 0.00000 0.00000 -1.94698 D79 -2.72919 0.00000 0.00001 -0.00000 0.00001 -2.72919 D80 0.39914 0.00000 0.00001 -0.00000 0.00001 0.39915 D81 0.00798 -0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13313 D84 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D85 -3.06511 0.00000 0.00001 -0.00000 0.00001 -3.06510 D86 0.07782 0.00000 0.00001 -0.00000 0.00001 0.07783 D87 0.08242 0.00000 0.00001 -0.00000 0.00001 0.08243 D88 -3.05783 0.00000 0.00001 0.00000 0.00001 -3.05782 D89 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D90 0.01116 0.00000 0.00000 0.00000 0.00000 0.01116 D91 0.00455 -0.00000 0.00000 -0.00000 0.00000 0.00455 D92 -3.13176 -0.00000 0.00000 0.00000 0.00000 -3.13176 D93 3.13676 -0.00000 -0.00000 -0.00000 -0.00000 3.13676 D94 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D95 -0.00353 -0.00000 -0.00000 0.00000 -0.00000 -0.00353 D96 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D97 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D98 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13407 0.00000 -0.00000 0.00000 -0.00000 3.13407 D100 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D103 3.13810 0.00000 -0.00000 -0.00000 -0.00000 3.13810 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.152083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649476 5.299922 7.298023 2 9 0 -1.112004 7.918896 3.843951 3 9 0 3.887955 9.620501 3.884576 4 8 0 3.115897 5.624281 4.903884 5 1 0 3.257198 5.387584 3.965600 6 7 0 5.254034 7.458891 0.949395 7 7 0 4.347845 6.054561 2.457123 8 7 0 4.950355 7.089399 3.081306 9 7 0 2.054755 7.542583 8.479396 10 7 0 -0.391124 9.414578 15.445996 11 6 0 4.553214 6.322056 1.180069 12 6 0 5.482162 7.915872 2.169042 13 6 0 4.939622 7.173907 4.533763 14 6 0 3.540244 6.926835 5.063323 15 6 0 2.419406 8.004952 4.927829 16 6 0 1.063702 7.508170 4.596317 17 6 0 0.116891 8.358393 4.155761 18 6 0 0.344789 9.789779 4.256594 19 6 0 1.632252 10.179271 4.202694 20 6 0 2.658012 9.343991 4.365629 21 6 0 3.076243 7.577529 6.296752 22 6 0 2.297425 6.917377 7.365231 23 6 0 1.011377 5.521728 8.873304 24 6 0 1.324799 6.764740 9.351575 25 6 0 0.953796 7.318429 10.667674 26 6 0 0.291541 6.537862 11.624835 27 6 0 -0.057549 7.072083 12.854754 28 6 0 0.257855 8.405348 13.143949 29 6 0 0.922257 9.194889 12.199256 30 6 0 1.265688 8.649925 10.971073 31 6 0 -0.101668 8.964325 14.419087 32 1 0 4.184425 5.675251 0.397250 33 1 0 6.010461 8.819375 2.436968 34 1 0 0.834964 6.457374 4.724331 35 1 0 -0.487121 10.425535 4.554557 36 1 0 3.703378 8.371789 6.689394 37 1 0 0.448528 4.732457 9.349655 38 1 0 0.048212 5.502050 11.415167 39 1 0 -0.569593 6.464537 13.592251 40 1 0 1.164161 10.226293 12.429986 41 1 0 1.779696 9.252005 10.231494 42 1 0 5.326216 8.148771 4.819766 43 1 0 5.585228 6.391904 4.942420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139593 0.000000 3 F 5.943889 5.281733 0.000000 4 O 2.826217 4.925836 4.195812 0.000000 5 H 3.701013 5.050966 4.280421 0.977941 0.000000 6 N 7.613085 7.008316 3.892816 4.855451 4.168353 7 N 5.593299 5.933716 3.868469 2.772991 1.977340 8 N 5.646125 6.166189 2.860142 2.972137 2.558307 9 N 2.566986 5.626484 5.365700 4.194066 5.144340 10 N 9.353283 11.720247 12.329612 11.738895 12.701433 11 C 6.848782 6.460716 4.317021 4.052107 3.211243 12 C 6.916583 6.803555 2.896604 4.281350 3.817110 13 C 4.688071 6.136206 2.741034 2.421632 2.518792 14 C 3.348990 4.910648 2.960774 1.379180 1.911650 15 C 3.678015 3.695004 2.419714 2.480578 2.911769 16 C 3.538179 2.338472 3.597906 2.802701 3.115463 17 C 4.645091 1.341852 3.985898 4.126632 4.327054 18 C 5.577752 2.406809 3.566662 5.044739 5.286409 19 C 5.778357 3.573365 2.345554 4.841571 5.065267 20 C 5.096134 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865612 3.263618 2.399340 3.203572 22 C 1.743707 5.002666 4.685256 2.898314 3.849535 23 C 1.714024 5.962345 7.068384 4.493975 5.398820 24 C 2.543262 6.132211 6.679313 4.928553 5.885529 25 C 3.989096 7.154809 7.740752 6.384833 7.345176 26 C 4.700827 8.026167 9.074605 7.347298 8.293499 27 C 6.077150 9.111726 10.125490 8.682351 9.635463 28 C 6.764253 9.412923 10.019492 9.154310 10.116572 29 C 6.302515 8.693532 8.838010 8.413308 9.366996 30 C 4.986091 7.548755 7.618185 7.027701 7.980328 31 C 8.197799 10.674606 11.283775 10.585259 11.547746 32 H 7.361217 6.705658 5.273930 4.631858 3.698057 33 H 7.418530 7.315735 2.691171 4.967172 4.657721 34 H 2.937179 2.588784 4.475636 2.434941 2.754512 35 H 6.193832 2.679306 4.498694 6.012969 6.304581 36 H 3.745037 5.611557 3.075769 3.328960 4.064924 37 H 2.444072 6.549919 8.098748 5.260712 6.107852 38 H 4.422191 8.031846 9.402928 7.198780 8.112135 39 H 6.774799 9.871106 11.138617 9.475050 10.415208 40 H 7.130336 9.177418 8.989442 9.034932 9.971947 41 H 4.923531 7.137213 6.698053 6.582494 7.508540 42 H 5.270305 6.515807 2.260345 3.356432 3.554517 43 H 4.715022 6.956383 3.797842 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613641 6.142414 0.000000 10 N 15.679411 14.228786 13.668336 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411906 12 C 1.322275 2.198668 1.340933 7.190760 14.595174 13 C 3.609399 2.432195 1.454953 4.901673 12.349667 14 C 4.488270 2.864500 2.437875 3.775629 11.377363 15 C 4.915408 3.691516 3.263984 3.600053 10.978066 16 C 5.555299 4.180277 4.192457 4.007702 11.111546 17 C 6.122101 5.108227 5.111474 4.807773 11.350903 18 C 6.361705 5.763194 5.466680 5.079953 11.219850 19 C 5.576892 5.237814 4.670613 5.041906 11.449482 20 C 4.686532 4.161524 3.462297 4.531233 11.492465 21 C 5.775038 4.321939 3.753619 2.410103 9.955202 22 C 7.085035 5.388710 5.041790 1.300436 8.874856 23 C 9.194622 7.251435 7.177770 2.308171 7.766696 24 C 9.301471 7.561523 7.250264 1.377887 6.863526 25 C 10.628110 8.973856 8.577757 2.459861 5.388414 26 C 11.808456 10.036639 9.746826 3.743284 4.831439 27 C 13.042243 11.338147 10.981789 4.881287 3.509001 28 C 13.212294 11.681715 11.180700 5.072600 2.595985 29 C 12.179382 10.793770 10.188016 4.224929 3.509209 30 C 10.851704 9.419286 8.846493 2.838536 4.832665 31 C 14.573348 13.090205 12.553229 6.476993 1.158039 32 H 2.151814 2.100871 3.128997 8.564083 16.167343 33 H 2.153130 3.226282 2.128805 7.334081 14.511008 34 H 5.897572 4.200336 4.476095 4.094640 11.189390 35 H 7.399934 6.847009 6.547244 5.493350 10.938678 36 H 6.015439 4.867957 4.027130 2.570923 9.722676 37 H 10.054387 8.028676 8.069314 3.351734 7.732570 38 H 11.851674 9.951817 9.798159 4.099846 5.634578 39 H 13.955113 12.179505 11.888660 5.847279 3.488691 40 H 12.497581 11.269303 10.562821 4.858252 3.489141 41 H 10.071923 8.789760 8.115117 2.463255 5.650657 42 H 3.932037 3.305301 2.070214 4.945989 12.132889 43 H 4.146372 2.796716 2.086459 5.128206 12.457064 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622996 1.516489 0.000000 15 C 4.629361 4.123023 2.682800 1.561080 0.000000 16 C 5.025366 5.057733 3.890809 2.586368 1.481427 17 C 5.716850 5.738380 4.980424 3.819996 2.454095 18 C 6.261066 5.853375 5.294535 4.365568 2.817836 19 C 5.704945 4.907191 4.481130 3.867746 2.423448 20 C 4.782434 3.852316 3.153296 2.666037 1.471744 21 C 5.471572 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881266 2.616002 2.671821 23 C 8.507115 8.406365 6.082139 4.783873 4.869878 24 C 8.797281 8.378398 6.037025 4.829448 4.722903 25 C 10.196236 9.648305 7.316595 6.184805 5.963652 26 C 11.282799 10.874441 8.502500 7.332039 7.178443 27 C 12.574576 12.065854 9.706749 8.583217 8.357134 28 C 12.881174 12.164767 9.877787 8.846275 8.505130 29 C 11.952385 11.092061 8.887259 7.932179 7.518713 30 C 10.587283 9.787402 7.557472 6.560804 6.186101 31 C 14.280095 13.503407 11.240099 10.244276 9.867126 32 H 1.080355 3.137476 4.463971 4.873774 5.391563 33 H 3.152772 1.080372 2.872422 4.072029 4.445600 34 H 5.138627 5.500288 4.171085 2.766559 2.224155 35 H 7.323297 6.900828 6.326378 5.359049 3.800848 36 H 5.939385 4.879090 2.758616 2.181424 2.210490 37 H 9.279947 9.329137 7.023063 5.722468 5.843469 38 H 11.212702 10.992960 8.606667 7.387166 7.346606 39 H 13.428541 13.008451 10.625952 9.478770 9.294040 40 H 12.381009 11.369703 9.269385 8.414268 7.924162 41 H 9.909858 8.971991 6.838695 5.934301 5.485729 42 H 4.145096 2.665502 1.087020 2.177647 2.912371 43 H 3.901951 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635642 3.735151 4.064127 3.638578 2.650385 22 C 3.088365 4.139076 4.661234 4.591738 3.875061 23 C 4.716069 5.576915 6.322548 6.625164 6.135164 24 C 4.820098 5.567338 6.005840 6.185833 5.769719 25 C 6.075316 6.647326 6.897855 7.102161 6.835425 26 C 7.137072 7.689726 8.054115 8.375294 8.134532 27 C 8.345608 8.795312 9.026412 9.347096 9.197885 28 C 8.632285 8.989416 8.994959 9.218558 9.148809 29 C 7.789077 8.126878 7.985815 8.088146 8.025010 30 C 6.479346 6.917601 6.872521 6.948685 6.786176 31 C 9.998265 10.283520 10.205732 10.433468 10.432258 32 H 5.543524 6.153900 6.823979 6.425044 5.615837 33 H 5.554500 6.156372 6.029309 4.912823 3.903059 34 H 1.082996 2.110160 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477743 4.391169 4.382845 3.706783 2.727243 37 H 5.538705 6.343022 7.178199 7.586844 7.140630 38 H 7.180004 7.801434 8.349715 8.741015 8.442011 39 H 9.202372 9.649108 9.952277 10.334948 10.190154 40 H 8.292446 8.546848 8.225949 8.240731 8.248873 41 H 5.942123 6.362231 6.168272 6.101474 5.931970 42 H 4.316170 5.255655 5.274910 4.260174 2.958733 43 H 4.670121 5.864181 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613880 2.216949 1.368231 0.000000 25 C 4.865889 3.587800 2.539924 1.475240 0.000000 26 C 6.101142 4.723539 3.020201 2.507350 1.401436 27 C 7.285844 5.975341 4.404333 3.778573 2.422153 28 C 7.450685 6.306146 5.207827 4.267559 2.792429 29 C 6.488071 5.517784 4.956008 3.765229 2.422363 30 C 5.126151 4.131380 3.775040 2.485999 1.400789 31 C 8.831458 7.726741 6.621635 5.705494 4.230375 32 H 6.296893 7.325054 9.051812 9.462790 10.891217 33 H 5.004972 6.456935 8.791572 8.601671 9.775849 34 H 2.958139 3.053646 4.256822 4.663239 6.006568 35 H 4.883025 5.287793 6.704058 6.300465 7.007178 36 H 1.085502 2.132785 4.487669 3.915029 4.949392 37 H 4.931485 3.482849 1.080120 2.213149 2.946137 38 H 6.298790 4.843974 2.718298 2.735411 2.162882 39 H 8.231353 6.870271 5.065256 4.654264 3.406317 40 H 6.948997 6.155075 5.899683 4.635166 3.406709 41 H 4.468455 3.732826 4.043508 2.677251 2.147342 42 H 2.751396 4.143585 6.476910 6.201949 7.348847 43 H 3.087868 4.117740 6.093371 6.142549 7.422072 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437946 2.455449 3.722541 32 H 11.914584 13.233855 13.614320 12.740367 11.365450 33 H 11.060209 12.182120 12.161551 11.015130 9.765886 34 H 6.922336 8.202331 8.661272 7.960912 6.634349 35 H 8.106117 8.962335 8.855156 7.870340 6.884534 36 H 6.273953 7.337948 7.316695 6.226613 4.934822 37 H 2.908706 4.244489 5.284236 5.315820 4.317789 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874887 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874148 3.393409 2.147220 1.083366 42 H 8.616956 9.731660 9.749160 8.657141 7.387666 43 H 8.526376 9.742105 9.984985 9.069823 7.752531 31 32 33 34 35 31 C 0.000000 32 H 15.026660 0.000000 33 H 13.451777 4.168978 0.000000 34 H 10.057354 5.527589 6.131627 0.000000 35 H 9.979612 7.853136 7.020150 4.186052 0.000000 36 H 8.635834 6.862493 4.858610 3.969163 5.131830 37 H 6.626505 9.746351 9.768482 4.951595 7.501969 38 H 4.586213 11.769994 11.276573 6.804330 8.461397 39 H 2.674239 14.047481 13.163689 8.978465 9.867938 40 H 2.674212 13.214413 11.194929 8.584302 8.049149 41 H 4.599807 10.737236 8.879255 6.247505 6.224407 42 H 11.057758 5.194290 2.568195 4.800133 6.248909 43 H 11.347482 4.809825 3.514360 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.627863 2.240282 0.000000 39 H 8.339384 4.694283 2.459219 0.000000 40 H 6.545319 6.338990 4.959200 4.302042 0.000000 41 H 4.125749 4.793324 4.296659 4.958208 2.482235 42 H 2.485729 7.482174 8.852218 10.702976 8.919318 43 H 3.242409 6.968728 8.564277 10.616339 9.503263 41 42 43 41 H 0.000000 42 H 6.563667 0.000000 43 H 7.115936 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637801 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4426499102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000003 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2331 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3273 2676. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000154 -0.000001057 2 9 0.000000236 0.000001395 -0.000000110 3 9 0.000000289 0.000001276 0.000001009 4 8 0.000000073 0.000000803 -0.000000776 5 1 0.000000184 0.000001260 -0.000000845 6 7 0.000000445 0.000002501 0.000000190 7 7 0.000000335 0.000001831 -0.000000545 8 7 0.000000241 0.000001637 -0.000000006 9 7 -0.000000107 -0.000000683 -0.000000029 10 7 -0.000000592 -0.000003640 0.000000558 11 6 0.000000421 0.000002374 -0.000000356 12 6 0.000000350 0.000002027 0.000000410 13 6 0.000000181 0.000000959 0.000000066 14 6 0.000000137 0.000000781 -0.000000210 15 6 0.000000116 0.000000808 0.000000213 16 6 0.000000199 0.000001046 -0.000000136 17 6 0.000000240 0.000001278 0.000000160 18 6 0.000000193 0.000001131 0.000000786 19 6 0.000000346 0.000001186 0.000001101 20 6 0.000000238 0.000001140 0.000000799 21 6 0.000000025 0.000000225 0.000000086 22 6 -0.000000029 -0.000000164 -0.000000281 23 6 -0.000000204 -0.000000805 -0.000000969 24 6 -0.000000209 -0.000001039 -0.000000418 25 6 -0.000000311 -0.000001595 -0.000000213 26 6 -0.000000375 -0.000001993 -0.000000645 27 6 -0.000000493 -0.000002595 -0.000000420 28 6 -0.000000459 -0.000002699 0.000000136 29 6 -0.000000312 -0.000002213 0.000000553 30 6 -0.000000277 -0.000001772 0.000000387 31 6 -0.000000563 -0.000003135 0.000000592 32 1 0.000000460 0.000002769 -0.000000668 33 1 0.000000351 0.000001856 0.000000843 34 1 0.000000146 0.000000984 -0.000000597 35 1 0.000000257 0.000001093 0.000001052 36 1 0.000000046 0.000000056 0.000000460 37 1 -0.000000259 -0.000001028 -0.000001374 38 1 -0.000000416 -0.000001884 -0.000001066 39 1 -0.000000560 -0.000002830 -0.000000691 40 1 -0.000000343 -0.000002366 0.000001080 41 1 -0.000000201 -0.000001426 0.000000703 42 1 0.000000180 0.000000822 0.000000484 43 1 0.000000120 0.000000780 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000001069 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 0.000000036 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 180 DE= 0.00D+00 DEPred=-1.15D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00003 0.00063 0.00219 0.00286 0.00350 Eigenvalues --- 0.00760 0.00887 0.01176 0.01335 0.01507 Eigenvalues --- 0.01682 0.01828 0.01834 0.01898 0.01958 Eigenvalues --- 0.02004 0.02038 0.02102 0.02116 0.02146 Eigenvalues --- 0.02184 0.02195 0.02205 0.02213 0.02312 Eigenvalues --- 0.02377 0.02442 0.02519 0.02608 0.02797 Eigenvalues --- 0.03163 0.03270 0.03626 0.04445 0.04777 Eigenvalues --- 0.05351 0.05540 0.05651 0.06096 0.06971 Eigenvalues --- 0.07133 0.07373 0.08880 0.09405 0.11064 Eigenvalues --- 0.11786 0.12938 0.13879 0.13901 0.14322 Eigenvalues --- 0.14861 0.15145 0.15704 0.15896 0.15982 Eigenvalues --- 0.16167 0.17263 0.17471 0.18455 0.20402 Eigenvalues --- 0.20551 0.20963 0.21339 0.22325 0.22483 Eigenvalues --- 0.22919 0.23594 0.23727 0.24350 0.24442 Eigenvalues --- 0.25034 0.25136 0.26133 0.27413 0.27692 Eigenvalues --- 0.28335 0.29772 0.30020 0.30629 0.30945 Eigenvalues --- 0.32352 0.32851 0.33496 0.34187 0.34303 Eigenvalues --- 0.34579 0.35003 0.35149 0.35276 0.35417 Eigenvalues --- 0.35445 0.35579 0.35662 0.35863 0.35965 Eigenvalues --- 0.36142 0.36394 0.37948 0.39421 0.41971 Eigenvalues --- 0.42752 0.43422 0.45481 0.45629 0.45880 Eigenvalues --- 0.46473 0.47256 0.47894 0.48424 0.49787 Eigenvalues --- 0.50129 0.51376 0.52063 0.52778 0.53763 Eigenvalues --- 0.55138 0.56058 0.57305 0.59269 0.59970 Eigenvalues --- 0.62386 0.69972 1.28657 Eigenvalue 1 is 3.46D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.43056 0.42854 0.39030 0.38829 -0.20403 D79 D77 D76 D24 D25 1 -0.19520 -0.18331 -0.13516 -0.13224 -0.13021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.97801453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70099 0.60069 -0.30168 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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-0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 0.00000 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3.06602 D55 -2.48518 0.00000 0.00000 -0.00000 0.00000 -2.48518 D56 0.51966 0.00000 0.00000 -0.00000 -0.00000 0.51966 D57 1.22832 -0.00000 0.00000 0.00000 0.00000 1.22832 D58 -2.05003 -0.00000 0.00000 -0.00000 -0.00000 -2.05003 D59 -0.20680 -0.00000 -0.00000 0.00000 0.00000 -0.20679 D60 -2.55868 -0.00000 -0.00000 -0.00000 -0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21011 -0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 0.00000 0.00000 0.00000 0.00000 0.50739 D69 0.50585 0.00000 0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 0.00000 0.00000 0.00001 0.00001 -2.43592 D71 -0.27011 0.00000 -0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 -0.00000 0.00000 -0.00001 -0.00001 2.65666 D73 2.74735 -0.00000 -0.00000 0.00000 -0.00000 2.74735 D74 -0.25196 -0.00000 -0.00000 0.00000 0.00000 -0.25195 D75 -0.11177 -0.00000 -0.00000 0.00000 0.00000 -0.11177 D76 3.01657 -0.00000 -0.00000 -0.00000 -0.00001 3.01656 D77 1.20787 -0.00000 -0.00000 0.00000 -0.00000 1.20787 D78 -1.94698 -0.00000 -0.00000 -0.00000 -0.00001 -1.94699 D79 -2.72919 -0.00000 -0.00000 0.00001 0.00000 -2.72919 D80 0.39915 -0.00000 -0.00000 0.00000 -0.00000 0.39914 D81 0.00798 0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.13313 -0.00000 -0.00000 -0.00000 -0.00000 -3.13313 D84 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D85 -3.06510 -0.00000 -0.00001 0.00001 -0.00001 -3.06511 D86 0.07783 -0.00000 -0.00001 0.00000 -0.00001 0.07782 D87 0.08243 -0.00000 -0.00001 0.00000 -0.00001 0.08242 D88 -3.05782 -0.00000 -0.00001 0.00000 -0.00001 -3.05784 D89 -3.13571 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D90 0.01116 -0.00000 -0.00000 -0.00000 -0.00000 0.01116 D91 0.00455 -0.00000 -0.00000 0.00000 -0.00000 0.00455 D92 -3.13176 -0.00000 -0.00000 -0.00000 -0.00000 -3.13176 D93 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D94 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D95 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D96 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D97 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13407 -0.00000 0.00000 0.00000 0.00000 3.13407 D100 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D101 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D105 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D106 -3.14074 0.00000 -0.00000 0.00000 -0.00000 -3.14074 D107 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.623053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649471 5.299929 7.298022 2 9 0 -1.112007 7.918894 3.843933 3 9 0 3.887953 9.620503 3.884571 4 8 0 3.115891 5.624286 4.903886 5 1 0 3.257198 5.387585 3.965605 6 7 0 5.254047 7.458879 0.949402 7 7 0 4.347850 6.054556 2.457131 8 7 0 4.950354 7.089399 3.081312 9 7 0 2.054744 7.542592 8.479393 10 7 0 -0.391110 9.414567 15.446007 11 6 0 4.553227 6.322043 1.180077 12 6 0 5.482165 7.915867 2.169048 13 6 0 4.939617 7.173912 4.533769 14 6 0 3.540237 6.926842 5.063324 15 6 0 2.419399 8.004956 4.927822 16 6 0 1.063699 7.508172 4.596305 17 6 0 0.116888 8.358393 4.155745 18 6 0 0.344785 9.789780 4.256575 19 6 0 1.632248 10.179274 4.202678 20 6 0 2.658008 9.343995 4.365619 21 6 0 3.076232 7.577539 6.296749 22 6 0 2.297414 6.917387 7.365228 23 6 0 1.011376 5.521733 8.873304 24 6 0 1.324794 6.764746 9.351574 25 6 0 0.953794 7.318432 10.667675 26 6 0 0.291540 6.537862 11.624833 27 6 0 -0.057545 7.072077 12.854757 28 6 0 0.257865 8.405340 13.143957 29 6 0 0.922266 9.194884 12.199265 30 6 0 1.265692 8.649925 10.971079 31 6 0 -0.101652 8.964313 14.419099 32 1 0 4.184443 5.675234 0.397259 33 1 0 6.010460 8.819373 2.436973 34 1 0 0.834961 6.457377 4.724322 35 1 0 -0.487125 10.425536 4.554539 36 1 0 3.703365 8.371799 6.689391 37 1 0 0.448533 4.732458 9.349658 38 1 0 0.048205 5.502052 11.415160 39 1 0 -0.569589 6.464529 13.592251 40 1 0 1.164174 10.226286 12.429999 41 1 0 1.779701 9.252006 10.231502 42 1 0 5.326211 8.148777 4.819770 43 1 0 5.585222 6.391910 4.942431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139598 0.000000 3 F 5.943888 5.281735 0.000000 4 O 2.826213 4.925834 4.195811 0.000000 5 H 3.701010 5.050968 4.280422 0.977941 0.000000 6 N 7.613081 7.008322 3.892820 4.855449 4.168350 7 N 5.593293 5.933718 3.868471 2.772989 1.977338 8 N 5.646120 6.166188 2.860141 2.972135 2.558304 9 N 2.566986 5.626491 5.365702 4.194064 5.144340 10 N 9.353281 11.720275 12.329623 11.738892 12.701431 11 C 6.848778 6.460723 4.317027 4.052105 3.211241 12 C 6.916578 6.803555 2.896605 4.281348 3.817107 13 C 4.688066 6.136206 2.741034 2.421632 2.518791 14 C 3.348987 4.910647 2.960773 1.379181 1.911651 15 C 3.678017 3.695004 2.419714 2.480577 2.911769 16 C 3.538183 2.338472 3.597905 2.802699 3.115463 17 C 4.645096 1.341853 3.985898 4.126630 4.327054 18 C 5.577756 2.406810 3.566662 5.044737 5.286410 19 C 5.778360 3.573367 2.345553 4.841569 5.065268 20 C 5.096135 4.063998 1.349307 3.786240 4.021469 21 C 2.868048 4.865612 3.263618 2.399340 3.203573 22 C 1.743708 5.002668 4.685256 2.898312 3.849535 23 C 1.714024 5.962358 7.068386 4.493971 5.398817 24 C 2.543262 6.132224 6.679316 4.928550 5.885527 25 C 3.989095 7.154827 7.740757 6.384829 7.345174 26 C 4.700824 8.026182 9.074609 7.347292 8.293494 27 C 6.077147 9.111747 10.125496 8.682346 9.635458 28 C 6.764252 9.412950 10.019500 9.154307 10.116570 29 C 6.302515 8.693561 8.838020 8.413306 9.366995 30 C 4.986091 7.548780 7.618194 7.027699 7.980327 31 C 8.197797 10.674636 11.283786 10.585255 11.547744 32 H 7.361214 6.705667 5.273936 4.631856 3.698056 33 H 7.418525 7.315733 2.691169 4.967170 4.657718 34 H 2.937183 2.588784 4.475635 2.434938 2.754512 35 H 6.193834 2.679308 4.498693 6.012966 6.304581 36 H 3.745036 5.611557 3.075768 3.328961 4.064924 37 H 2.444072 6.549937 8.098751 5.260707 6.107849 38 H 4.422187 8.031855 9.402929 7.198772 8.112128 39 H 6.774795 9.871124 11.138622 9.475043 10.415202 40 H 7.130336 9.177450 8.989454 9.034931 9.971948 41 H 4.923533 7.137240 6.698063 6.582495 7.508543 42 H 5.270301 6.515808 2.260346 3.356433 3.554517 43 H 4.715015 6.956382 3.797842 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613639 6.142411 0.000000 10 N 15.679415 14.228784 13.668332 7.617099 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411909 12 C 1.322275 2.198669 1.340933 7.190759 14.595174 13 C 3.609399 2.432195 1.454953 4.901670 12.349661 14 C 4.488269 2.864500 2.437873 3.775628 11.377362 15 C 4.915410 3.691517 3.263981 3.600057 10.978077 16 C 5.555299 4.180277 4.192453 4.007709 11.111563 17 C 6.122105 5.108228 5.111472 4.807781 11.350929 18 C 6.361709 5.763195 5.466677 5.079962 11.219881 19 C 5.576897 5.237816 4.670611 5.041913 11.449506 20 C 4.686536 4.161526 3.462296 4.531237 11.492480 21 C 5.775040 4.321939 3.753618 2.410102 9.955202 22 C 7.085035 5.388708 5.041786 1.300436 8.874855 23 C 9.194619 7.251430 7.177764 2.308172 7.766694 24 C 9.301470 7.561520 7.250260 1.377887 6.863526 25 C 10.628110 8.973852 8.577753 2.459861 5.388414 26 C 11.808453 10.036632 9.746819 3.743282 4.831440 27 C 13.042243 11.338142 10.981783 4.881286 3.509003 28 C 13.212297 11.681712 11.180696 5.072599 2.595986 29 C 12.179387 10.793770 10.188014 4.224929 3.509209 30 C 10.851709 9.419286 8.846490 2.838536 4.832665 31 C 14.573352 13.090204 12.553226 6.476993 1.158039 32 H 2.151814 2.100871 3.128998 8.564084 16.167347 33 H 2.153131 3.226282 2.128805 7.334078 14.511007 34 H 5.897572 4.200334 4.476091 4.094645 11.189403 35 H 7.399941 6.847011 6.547242 5.493354 10.938708 36 H 6.015439 4.867957 4.027128 2.570923 9.722675 37 H 10.054384 8.028670 8.069307 3.351735 7.732568 38 H 11.851669 9.951808 9.798150 4.099845 5.634580 39 H 13.955110 12.179498 11.888653 5.847278 3.488694 40 H 12.497589 11.269304 10.562820 4.858253 3.489140 41 H 10.071930 8.789762 8.115117 2.463256 5.650656 42 H 3.932037 3.305301 2.070214 4.945988 12.132885 43 H 4.146369 2.796715 2.086459 5.128201 12.457050 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622995 1.516488 0.000000 15 C 4.629364 4.123022 2.682799 1.561079 0.000000 16 C 5.025368 5.057731 3.890808 2.586367 1.481426 17 C 5.716855 5.738379 4.980423 3.819994 2.454095 18 C 6.261072 5.853375 5.294533 4.365566 2.817835 19 C 5.704951 4.907191 4.481128 3.867744 2.423447 20 C 4.782440 3.852316 3.153296 2.666036 1.471744 21 C 5.471574 4.789666 2.596771 1.469709 1.577364 22 C 6.610539 6.175751 3.881263 2.616001 2.671823 23 C 8.507112 8.406361 6.082133 4.783871 4.869883 24 C 8.797280 8.378395 6.037020 4.829447 4.722909 25 C 10.196236 9.648302 7.316588 6.184802 5.963659 26 C 11.282796 10.874436 8.502492 7.332035 7.178448 27 C 12.574574 12.065851 9.706741 8.583214 8.357141 28 C 12.881176 12.164766 9.877781 8.846273 8.505140 29 C 11.952389 11.092062 8.887253 7.932178 7.518725 30 C 10.587287 9.787403 7.557466 6.560804 6.186112 31 C 14.280098 13.503408 11.240092 10.244275 9.867138 32 H 1.080355 3.137476 4.463971 4.873775 5.391567 33 H 3.152772 1.080372 2.872421 4.072026 4.445596 34 H 5.138628 5.500285 4.171083 2.766557 2.224154 35 H 7.323305 6.900829 6.326375 5.359045 3.800846 36 H 5.939386 4.879089 2.758615 2.181423 2.210491 37 H 9.279944 9.329133 7.023056 5.722466 5.843475 38 H 11.212695 10.992953 8.606658 7.387160 7.346608 39 H 13.428537 13.008447 10.625943 9.478766 9.294047 40 H 12.381016 11.369706 9.269380 8.414269 7.924176 41 H 9.909865 8.971994 6.838692 5.934302 5.485742 42 H 4.145097 2.665502 1.087020 2.177647 2.912372 43 H 3.901948 3.166184 1.093314 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369414 1.346169 0.000000 20 C 2.442393 2.733633 2.358308 1.332826 0.000000 21 C 2.635643 3.735151 4.064127 3.638578 2.650385 22 C 3.088368 4.139080 4.661237 4.591740 3.875062 23 C 4.716079 5.576928 6.322560 6.625173 6.135170 24 C 4.820108 5.567351 6.005853 6.185844 5.769725 25 C 6.075328 6.647343 6.897874 7.102176 6.835434 26 C 7.137082 7.689741 8.054132 8.375307 8.134539 27 C 8.345621 8.795331 9.026434 9.347114 9.197896 28 C 8.632301 8.989440 8.994987 9.218581 9.148823 29 C 7.789095 8.126904 7.985845 8.088171 8.025026 30 C 6.479363 6.917625 6.872548 6.948707 6.786190 31 C 9.998283 10.283547 10.205763 10.433494 10.432274 32 H 5.543528 6.153907 6.823986 6.425052 5.615844 33 H 5.554495 6.156369 6.029305 4.912818 3.903055 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304211 2.190193 1.088597 2.162451 3.331259 36 H 3.477744 4.391169 4.382845 3.706782 2.727242 37 H 5.538717 6.343038 7.178215 7.586856 7.140636 38 H 7.180009 7.801443 8.349726 8.741023 8.442015 39 H 9.202384 9.649126 9.952298 10.334965 10.190164 40 H 8.292467 8.546878 8.225984 8.240760 8.248891 41 H 5.942142 6.362257 6.168301 6.101498 5.931986 42 H 4.316169 5.255655 5.274911 4.260174 2.958734 43 H 4.670119 5.864180 6.283159 5.524251 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865888 3.587800 2.539923 1.475239 0.000000 26 C 6.101140 4.723537 3.020197 2.507348 1.401436 27 C 7.285843 5.975340 4.404330 3.778571 2.422153 28 C 7.450685 6.306146 5.207825 4.267558 2.792429 29 C 6.488072 5.517784 4.956007 3.765229 2.422362 30 C 5.126151 4.131380 3.775039 2.485999 1.400789 31 C 8.831458 7.726741 6.621633 5.705493 4.230375 32 H 6.296895 7.325054 9.051810 9.462790 10.891218 33 H 5.004970 6.456931 8.791567 8.601667 9.775846 34 H 2.958139 3.053648 4.256831 4.663247 6.006578 35 H 4.883021 5.287791 6.704067 6.300474 7.007194 36 H 1.085502 2.132784 4.487668 3.915028 4.949391 37 H 4.931484 3.482849 1.080120 2.213149 2.946135 38 H 6.298787 4.843972 2.718293 2.735409 2.162882 39 H 8.231351 6.870270 5.065252 4.654262 3.406316 40 H 6.948999 6.155075 5.899682 4.635166 3.406709 41 H 4.468458 3.732827 4.043509 2.677252 2.147342 42 H 2.751397 4.143583 6.476905 6.201945 7.348842 43 H 3.087867 4.117736 6.093361 6.142540 7.422060 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914581 13.233854 13.614324 12.740373 11.365455 33 H 11.060204 12.182116 12.161550 11.015130 9.765885 34 H 6.922343 8.202341 8.661285 7.960926 6.634363 35 H 8.106132 8.962356 8.855184 7.870370 6.884559 36 H 6.273951 7.337946 7.316695 6.226612 4.934821 37 H 2.908702 4.244484 5.284233 5.315819 4.317789 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394492 3.874149 3.393409 2.147219 1.083366 42 H 8.616950 9.731655 9.749156 8.657137 7.387663 43 H 8.526363 9.742091 9.984972 9.069811 7.752520 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451776 4.168979 0.000000 34 H 10.057369 5.527590 6.131622 0.000000 35 H 9.979644 7.853146 7.020147 4.186051 0.000000 36 H 8.635833 6.862494 4.858608 3.969163 5.131826 37 H 6.626502 9.746348 9.768476 4.951607 7.501983 38 H 4.586214 11.769988 11.276567 6.804333 8.461406 39 H 2.674240 14.047478 13.163684 8.978473 9.867958 40 H 2.674212 13.214422 11.194931 8.584318 8.049184 41 H 4.599807 10.737245 8.879256 6.247521 6.224433 42 H 11.057753 5.194291 2.568194 4.800132 6.248908 43 H 11.347468 4.809823 3.514360 4.755716 7.300273 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.627861 2.240276 0.000000 39 H 8.339382 4.694277 2.459219 0.000000 40 H 6.545319 6.338989 4.959200 4.302043 0.000000 41 H 4.125748 4.793326 4.296659 4.958208 2.482234 42 H 2.485729 7.482169 8.852212 10.702970 8.919315 43 H 3.242409 6.968716 8.564264 10.616325 9.503251 41 42 43 41 H 0.000000 42 H 6.563664 0.000000 43 H 7.115927 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278185 0.0637800 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423459943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3181 1146. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000209 -0.000001004 2 9 0.000000615 0.000001534 -0.000000080 3 9 0.000000710 0.000001341 0.000000948 4 8 0.000000258 0.000001229 -0.000000494 5 1 0.000000178 0.000001291 -0.000000992 6 7 0.000000391 0.000002653 0.000000125 7 7 0.000000574 0.000001839 -0.000000226 8 7 0.000000336 0.000001352 -0.000000026 9 7 -0.000000075 -0.000000725 0.000000057 10 7 -0.000000376 -0.000003730 0.000000879 11 6 0.000000364 0.000002947 -0.000000424 12 6 0.000000351 0.000001702 0.000000142 13 6 0.000000195 0.000000922 -0.000000242 14 6 0.000000133 0.000000178 -0.000000018 15 6 0.000000585 0.000001045 0.000000540 16 6 -0.000000370 0.000001006 -0.000000155 17 6 0.000000141 0.000001404 0.000000138 18 6 0.000000864 0.000001683 0.000001372 19 6 -0.000001114 0.000001023 0.000001045 20 6 0.000000154 0.000000828 0.000000633 21 6 0.000000033 0.000000285 -0.000000444 22 6 -0.000000180 -0.000000445 -0.000000092 23 6 -0.000000311 -0.000001051 -0.000001181 24 6 -0.000000060 -0.000000921 -0.000000598 25 6 -0.000000226 -0.000001600 -0.000000123 26 6 -0.000000635 -0.000002054 -0.000000195 27 6 -0.000000431 -0.000002426 -0.000000457 28 6 -0.000000335 -0.000002738 0.000000521 29 6 -0.000000406 -0.000002355 0.000000757 30 6 -0.000000288 -0.000001477 0.000000382 31 6 -0.000000957 -0.000003114 -0.000000281 32 1 0.000000489 0.000002717 -0.000000663 33 1 0.000000430 0.000001802 0.000000765 34 1 0.000000119 0.000000806 -0.000000551 35 1 0.000000408 0.000000899 0.000000676 36 1 0.000000001 0.000000097 0.000000445 37 1 -0.000000235 -0.000000909 -0.000001490 38 1 -0.000000334 -0.000001822 -0.000001024 39 1 -0.000000483 -0.000002749 -0.000000705 40 1 -0.000000372 -0.000002381 0.000001081 41 1 -0.000000254 -0.000001514 0.000000684 42 1 0.000000101 0.000000936 0.000000509 43 1 0.000000110 0.000000705 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000967 RMS 0.000000162 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 165 167 173 174 175 181 DE= 3.64D-12 DEPred=-1.62D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00015 0.00098 0.00166 0.00216 0.00610 Eigenvalues --- 0.00740 0.00887 0.01110 0.01349 0.01587 Eigenvalues --- 0.01615 0.01768 0.01845 0.01865 0.01921 Eigenvalues --- 0.02032 0.02081 0.02098 0.02122 0.02147 Eigenvalues --- 0.02159 0.02183 0.02206 0.02221 0.02291 Eigenvalues --- 0.02438 0.02487 0.02550 0.02695 0.02958 Eigenvalues --- 0.03088 0.03487 0.03595 0.04751 0.05050 Eigenvalues --- 0.05331 0.05628 0.06068 0.06817 0.07095 Eigenvalues --- 0.07157 0.07701 0.08886 0.09723 0.10805 Eigenvalues --- 0.11644 0.12633 0.13710 0.14337 0.14529 Eigenvalues --- 0.15105 0.15276 0.15768 0.15949 0.15981 Eigenvalues --- 0.16228 0.16931 0.17800 0.18302 0.19539 Eigenvalues --- 0.20615 0.20955 0.21936 0.22136 0.22643 Eigenvalues --- 0.22847 0.23681 0.23901 0.24239 0.24376 Eigenvalues --- 0.24617 0.25141 0.25776 0.26533 0.27761 Eigenvalues --- 0.29194 0.29881 0.30265 0.30488 0.31510 Eigenvalues --- 0.32623 0.32901 0.33934 0.34117 0.34696 Eigenvalues --- 0.34797 0.34882 0.35087 0.35294 0.35408 Eigenvalues --- 0.35497 0.35564 0.35647 0.35859 0.35962 Eigenvalues --- 0.36046 0.36326 0.37368 0.39214 0.42008 Eigenvalues --- 0.42589 0.42823 0.44098 0.45615 0.45871 Eigenvalues --- 0.46196 0.47541 0.48305 0.48532 0.49481 Eigenvalues --- 0.50470 0.51108 0.51812 0.52639 0.53154 Eigenvalues --- 0.55183 0.56260 0.56946 0.59535 0.60878 Eigenvalues --- 0.63643 0.67988 1.28783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.16400514D-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: 0.49205 0.50795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00001 -0.00001 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00001 0.00001 2.95002 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77734 R23 2.79949 0.00000 0.00000 0.00001 0.00001 2.79950 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 -0.00000 -0.00001 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00001 2.05714 R31 2.51868 0.00000 0.00000 0.00001 0.00001 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00001 0.00001 2.58559 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00001 0.00001 2.78781 R37 2.64833 0.00000 0.00000 0.00000 0.00001 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00001 0.00001 1.87031 A3 1.79479 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91040 A21 1.97950 -0.00000 0.00000 0.00001 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0.00001 2.11661 A59 2.08747 -0.00000 -0.00000 -0.00001 -0.00001 2.08746 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00001 0.00001 2.10131 A63 2.07525 -0.00000 0.00000 -0.00001 -0.00001 2.07524 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07834 A75 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 -0.00001 -0.00001 3.14168 A77 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-0.00001 -0.00001 3.06601 D55 -2.48518 -0.00000 -0.00000 -0.00002 -0.00002 -2.48520 D56 0.51966 -0.00000 0.00000 -0.00001 -0.00001 0.51965 D57 1.22832 0.00000 -0.00000 -0.00002 -0.00002 1.22830 D58 -2.05003 0.00000 0.00000 -0.00001 -0.00001 -2.05003 D59 -0.20679 -0.00000 -0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55868 0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00000 2.32187 D62 -0.03001 0.00000 0.00000 -0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 -0.00002 -0.00002 3.13387 D64 -0.21011 -0.00000 -0.00000 -0.00000 -0.00001 -0.21012 D65 -0.02292 -0.00000 -0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 0.00002 0.00002 2.91628 D67 -2.83403 0.00000 0.00000 0.00001 0.00002 -2.83401 D68 0.50739 -0.00000 -0.00000 -0.00001 -0.00001 0.50737 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43592 -0.00000 -0.00000 -0.00002 -0.00003 -2.43595 D71 -0.27011 -0.00000 0.00000 -0.00001 -0.00000 -0.27011 D72 2.65666 0.00000 0.00000 0.00002 0.00003 2.65669 D73 2.74735 0.00000 0.00000 0.00002 0.00002 2.74736 D74 -0.25195 0.00000 -0.00000 0.00001 0.00000 -0.25195 D75 -0.11177 -0.00000 -0.00000 -0.00006 -0.00006 -0.11183 D76 3.01656 0.00000 0.00000 -0.00005 -0.00005 3.01652 D77 1.20787 0.00000 0.00000 -0.00006 -0.00006 1.20781 D78 -1.94699 0.00000 0.00000 -0.00005 -0.00004 -1.94703 D79 -2.72919 -0.00000 -0.00000 -0.00006 -0.00006 -2.72925 D80 0.39914 0.00000 0.00000 -0.00005 -0.00005 0.39909 D81 0.00798 -0.00000 0.00000 0.00000 0.00000 0.00798 D82 -3.13931 -0.00000 -0.00000 0.00001 0.00001 -3.13931 D83 -3.13313 0.00000 0.00000 -0.00001 -0.00001 -3.13314 D84 0.00277 -0.00000 -0.00000 -0.00000 -0.00001 0.00276 D85 -3.06511 -0.00000 0.00000 -0.00001 -0.00001 -3.06511 D86 0.07782 0.00000 0.00000 -0.00001 -0.00001 0.07782 D87 0.08242 0.00000 0.00000 -0.00002 -0.00001 0.08241 D88 -3.05784 0.00000 0.00001 -0.00002 -0.00001 -3.05785 D89 -3.13572 0.00000 0.00000 -0.00001 -0.00001 -3.13572 D90 0.01116 0.00000 0.00000 0.00001 0.00001 0.01117 D91 0.00455 0.00000 0.00000 -0.00001 -0.00001 0.00454 D92 -3.13176 0.00000 0.00000 0.00001 0.00001 -3.13176 D93 3.13676 -0.00000 -0.00000 0.00000 0.00000 3.13676 D94 -0.00377 -0.00000 -0.00000 0.00001 0.00001 -0.00376 D95 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00352 D96 3.13913 0.00000 0.00000 0.00001 0.00001 3.13914 D97 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00231 D98 -3.14138 -0.00000 0.00000 0.00001 0.00001 -3.14137 D99 3.13407 0.00000 -0.00000 -0.00001 -0.00001 3.13406 D100 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D101 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 -0.00000 0.00001 0.00001 -3.14108 D103 3.13810 -0.00000 -0.00000 -0.00001 -0.00001 3.13809 D104 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00198 D106 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14075 D107 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14111 D108 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D109 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.357285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649402 5.299954 7.297980 2 9 0 -1.111994 7.918831 3.843876 3 9 0 3.887937 9.620517 3.884593 4 8 0 3.115928 5.624285 4.903916 5 1 0 3.257248 5.387566 3.965644 6 7 0 5.254016 7.458908 0.949412 7 7 0 4.347912 6.054544 2.457163 8 7 0 4.950369 7.089420 3.081329 9 7 0 2.054752 7.542575 8.479405 10 7 0 -0.390985 9.414555 15.446049 11 6 0 4.553256 6.322038 1.180104 12 6 0 5.482131 7.915910 2.169054 13 6 0 4.939630 7.173944 4.533787 14 6 0 3.540252 6.926846 5.063339 15 6 0 2.419397 8.004949 4.927823 16 6 0 1.063701 7.508146 4.596295 17 6 0 0.116885 8.358353 4.155716 18 6 0 0.344759 9.789743 4.256539 19 6 0 1.632215 10.179252 4.202654 20 6 0 2.657986 9.343986 4.365616 21 6 0 3.076226 7.577544 6.296753 22 6 0 2.297400 6.917388 7.365225 23 6 0 1.011296 5.521748 8.873258 24 6 0 1.324759 6.764740 9.351562 25 6 0 0.953776 7.318423 10.667674 26 6 0 0.291470 6.537881 11.624823 27 6 0 -0.057585 7.072103 12.854751 28 6 0 0.257902 8.405345 13.143968 29 6 0 0.922348 9.194864 12.199287 30 6 0 1.265747 8.649897 10.971097 31 6 0 -0.101574 8.964319 14.419119 32 1 0 4.184496 5.675204 0.397296 33 1 0 6.010387 8.819442 2.436969 34 1 0 0.834981 6.457344 4.724301 35 1 0 -0.487168 10.425491 4.554463 36 1 0 3.703345 8.371815 6.689397 37 1 0 0.448423 4.732480 9.349583 38 1 0 0.048080 5.502087 11.415148 39 1 0 -0.569656 6.464573 13.592241 40 1 0 1.164312 10.226250 12.430031 41 1 0 1.779786 9.251959 10.231527 42 1 0 5.326200 8.148821 4.819782 43 1 0 5.585251 6.391959 4.942452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139519 0.000000 3 F 5.943864 5.281733 0.000000 4 O 2.826205 4.925845 4.195817 0.000000 5 H 3.700988 5.050980 4.280445 0.977938 0.000000 6 N 7.613058 7.008248 3.892815 4.855447 4.168356 7 N 5.593289 5.933727 3.868500 2.772997 1.977352 8 N 5.646125 6.166169 2.860148 2.972140 2.558316 9 N 2.566987 5.626541 5.365697 4.194049 5.144327 10 N 9.353295 11.720386 12.329593 11.738873 12.701415 11 C 6.848754 6.460687 4.317044 4.052104 3.211246 12 C 6.916569 6.803493 2.896586 4.281346 3.817114 13 C 4.688092 6.136203 2.741027 2.421637 2.518798 14 C 3.348988 4.910653 2.960775 1.379178 1.911651 15 C 3.677980 3.695007 2.419710 2.480582 2.911783 16 C 3.538116 2.338470 3.597907 2.802713 3.115482 17 C 4.645023 1.341852 3.985900 4.126644 4.327075 18 C 5.577693 2.406809 3.566664 5.044751 5.286433 19 C 5.778313 3.573361 2.345556 4.841580 5.065290 20 C 5.096097 4.063992 1.349308 3.786245 4.021487 21 C 2.868049 4.865620 3.263606 2.399331 3.203567 22 C 1.743707 5.002674 4.685245 2.898300 3.849522 23 C 1.714022 5.962301 7.068362 4.493958 5.398794 24 C 2.543263 6.132234 6.679303 4.928537 5.885511 25 C 3.989103 7.154866 7.740744 6.384818 7.345162 26 C 4.700852 8.026198 9.074601 7.347299 8.293497 27 C 6.077172 9.111783 10.125478 8.682346 9.635456 28 C 6.764266 9.413024 10.019472 9.154292 10.116556 29 C 6.302519 8.693658 8.837988 8.413279 9.366972 30 C 4.986090 7.548866 7.618170 7.027672 7.980304 31 C 8.197811 10.674725 11.283751 10.585236 11.547727 32 H 7.361180 6.705638 5.273963 4.631853 3.698058 33 H 7.418519 7.315654 2.691120 4.967167 4.657724 34 H 2.937118 2.588784 4.475635 2.434947 2.754517 35 H 6.193783 2.679307 4.498695 6.012985 6.304605 36 H 3.745048 5.611565 3.075753 3.328951 4.064920 37 H 2.444064 6.549850 8.098721 5.260689 6.107818 38 H 4.422235 8.031848 9.402937 7.198803 8.112151 39 H 6.774826 9.871150 11.138606 9.475051 10.415206 40 H 7.130333 9.177570 8.989413 9.034892 9.971915 41 H 4.923519 7.137345 6.698037 6.582456 7.508510 42 H 5.270328 6.515798 2.260324 3.356435 3.554524 43 H 4.715072 6.956385 3.797831 2.586187 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184901 1.350373 0.000000 9 N 8.181875 6.613639 6.142407 0.000000 10 N 15.679383 14.228773 13.668306 7.617090 0.000000 11 C 1.355270 1.320832 2.088356 7.811019 15.411890 12 C 1.322276 2.198668 1.340933 7.190746 14.595136 13 C 3.609402 2.432191 1.454954 4.901664 12.349626 14 C 4.488259 2.864503 2.437873 3.775624 11.377345 15 C 4.915382 3.691533 3.263978 3.600068 10.978083 16 C 5.555260 4.180298 4.192451 4.007731 11.111600 17 C 6.122050 5.108249 5.111464 4.807817 11.350996 18 C 6.361658 5.763220 5.466672 5.080003 11.219947 19 C 5.576854 5.237840 4.670608 5.041945 11.449543 20 C 4.686507 4.161547 3.462295 4.531250 11.492484 21 C 5.775024 4.321940 3.753615 2.410104 9.955188 22 C 7.085018 5.388708 5.041786 1.300436 8.874850 23 C 9.194596 7.251424 7.177766 2.308172 7.766718 24 C 9.301454 7.561519 7.250261 1.377888 6.863531 25 C 10.628095 8.973853 8.577752 2.459861 5.388415 26 C 11.808452 10.036649 9.746836 3.743291 4.831435 27 C 13.042232 11.338151 10.981789 4.881288 3.508996 28 C 13.212271 11.681706 11.180680 5.072592 2.595984 29 C 12.179351 10.793752 10.187984 4.224917 3.509212 30 C 10.851678 9.419271 8.846466 2.838524 4.832666 31 C 14.573319 13.090191 12.553201 6.476983 1.158040 32 H 2.151814 2.100870 3.128994 8.564074 16.167336 33 H 2.153131 3.226281 2.128805 7.334062 14.510957 34 H 5.897523 4.200339 4.476080 4.094676 11.189458 35 H 7.399879 6.847032 6.547236 5.493426 10.938824 36 H 6.015431 4.867958 4.027128 2.570919 9.722643 37 H 10.054353 8.028656 8.069305 3.351736 7.732614 38 H 11.851690 9.951847 9.798194 4.099867 5.634567 39 H 13.955106 12.179514 11.888666 5.847281 3.488684 40 H 12.497538 11.269274 10.562772 4.858234 3.489149 41 H 10.071890 8.789737 8.115078 2.463236 5.650657 42 H 3.932042 3.305301 2.070216 4.945982 12.132841 43 H 4.146379 2.796698 2.086457 5.128194 12.457007 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481697 2.537081 0.000000 14 C 4.058507 3.622985 1.516490 0.000000 15 C 4.629356 4.122993 2.682799 1.561085 0.000000 16 C 5.025356 5.057696 3.890813 2.586377 1.481430 17 C 5.716837 5.738331 4.980425 3.820004 2.454100 18 C 6.261060 5.853327 5.294536 4.365578 2.817842 19 C 5.704944 4.907148 4.481130 3.867755 2.423452 20 C 4.782437 3.852283 3.153294 2.666041 1.471741 21 C 5.471563 4.789652 2.596771 1.469707 1.577361 22 C 6.610526 6.175739 3.881269 2.615999 2.671816 23 C 8.507088 8.406350 6.082152 4.783869 4.869855 24 C 8.797266 8.378386 6.037027 4.829445 4.722903 25 C 10.196225 9.648291 7.316589 6.184801 5.963661 26 C 11.282799 10.874442 8.502515 7.332050 7.178451 27 C 12.574571 12.065844 9.706749 8.583218 8.357142 28 C 12.881159 12.164738 9.877760 8.846262 8.505140 29 C 11.952364 11.092020 8.887214 7.932155 7.518726 30 C 10.587265 9.787368 7.557435 6.560783 6.186115 31 C 14.280077 13.503370 11.240061 10.244258 9.867136 32 H 1.080355 3.137474 4.463968 4.873768 5.391564 33 H 3.152770 1.080371 2.872426 4.072015 4.445555 34 H 5.138599 5.500245 4.171085 2.766562 2.224157 35 H 7.323284 6.900775 6.326383 5.359065 3.800860 36 H 5.939380 4.879080 2.758614 2.181421 2.210487 37 H 9.279910 9.329117 7.023075 5.722459 5.843437 38 H 11.212718 10.992984 8.606713 7.387197 7.346622 39 H 13.428540 13.008447 10.625960 9.478777 9.294048 40 H 12.380980 11.369647 9.269319 8.414232 7.924174 41 H 9.909834 8.971948 6.838641 5.934270 5.485746 42 H 4.145097 2.665506 1.087021 2.177648 2.912366 43 H 3.901943 3.166195 1.093313 2.117248 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452917 0.000000 19 C 2.759161 2.369410 1.346167 0.000000 20 C 2.442389 2.733628 2.358308 1.332829 0.000000 21 C 2.635646 3.735157 4.064136 3.638585 2.650383 22 C 3.088363 4.139079 4.661240 4.591742 3.875056 23 C 4.716029 5.576872 6.322510 6.625136 6.135138 24 C 4.820101 5.567349 6.005855 6.185845 5.769719 25 C 6.075337 6.647363 6.897896 7.102191 6.835435 26 C 7.137083 7.689744 8.054132 8.375308 8.134538 27 C 8.345629 8.795345 9.026444 9.347117 9.197891 28 C 8.632323 8.989481 8.995026 9.218600 9.148820 29 C 7.789127 8.126965 7.985908 8.088206 8.025028 30 C 6.479392 6.917680 6.872608 6.948745 6.786196 31 C 9.998309 10.283597 10.205810 10.433516 10.432269 32 H 5.543522 6.153899 6.823985 6.425056 5.615849 33 H 5.554447 6.156302 6.029233 4.912750 3.903001 34 H 1.082997 2.110162 3.400588 3.841913 3.432885 35 H 3.304216 2.190192 1.088594 2.162449 3.331262 36 H 3.477746 4.391174 4.382854 3.706791 2.727242 37 H 5.538650 6.342959 7.178144 7.586803 7.140594 38 H 7.180009 7.801433 8.349712 8.741021 8.442020 39 H 9.202388 9.649132 9.952298 10.334961 10.190157 40 H 8.292504 8.546954 8.226066 8.240805 8.248893 41 H 5.942179 6.362330 6.168386 6.101554 5.931999 42 H 4.316168 5.255649 5.274905 4.260167 2.958725 43 H 4.670130 5.864186 6.283165 5.524254 4.197152 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889551 2.424053 0.000000 24 C 3.613882 2.216949 1.368233 0.000000 25 C 4.865890 3.587801 2.539936 1.475243 0.000000 26 C 6.101155 4.723553 3.020229 2.507363 1.401438 27 C 7.285848 5.975348 4.404361 3.778582 2.422155 28 C 7.450675 6.306143 5.207850 4.267565 2.792431 29 C 6.488053 5.517773 4.956023 3.765233 2.422367 30 C 5.126136 4.131368 3.775048 2.485999 1.400791 31 C 8.831443 7.726734 6.621658 5.705498 4.230376 32 H 6.296885 7.325039 9.051778 9.462773 10.891207 33 H 5.004952 6.456919 8.791559 8.601657 9.775831 34 H 2.958146 3.053652 4.256791 4.663252 6.006601 35 H 4.883047 5.287815 6.704034 6.300503 7.007249 36 H 1.085501 2.132788 4.487678 3.915033 4.949389 37 H 4.931482 3.482845 1.080119 2.213154 2.946158 38 H 6.298822 4.844006 2.718341 2.735433 2.162887 39 H 8.231361 6.870282 5.065287 4.654274 3.406317 40 H 6.948968 6.155056 5.899694 4.635166 3.406712 41 H 4.468430 3.732805 4.043506 2.677246 2.147342 42 H 2.751396 4.143590 6.476926 6.201954 7.348842 43 H 3.087871 4.117751 6.093403 6.142557 7.422066 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790623 2.428171 1.399018 0.000000 30 C 2.416027 2.790841 2.407681 1.386854 0.000000 31 C 3.721582 2.455537 1.437945 2.455447 3.722537 32 H 11.914581 13.233850 13.614311 12.740354 11.365437 33 H 11.060208 12.182104 12.161513 11.015078 9.765843 34 H 6.922362 8.202367 8.661323 7.960972 6.634403 35 H 8.106156 8.962396 8.855265 7.870484 6.884666 36 H 6.273965 7.337945 7.316672 6.226576 4.934791 37 H 2.908749 4.244536 5.284278 5.315853 4.317810 38 H 1.084468 2.132739 3.385521 3.875026 3.404204 39 H 2.148871 1.084067 2.156941 3.408942 3.874886 40 H 3.874827 3.409114 2.155686 1.084226 2.150271 41 H 3.394492 3.874146 3.393405 2.147217 1.083364 42 H 8.616972 9.731659 9.749129 8.657090 7.387626 43 H 8.526400 9.742109 9.984951 9.069763 7.752481 31 32 33 34 35 31 C 0.000000 32 H 15.026650 0.000000 33 H 13.451728 4.168977 0.000000 34 H 10.057413 5.527564 6.131575 0.000000 35 H 9.979737 7.853134 7.020070 4.186061 0.000000 36 H 8.635802 6.862489 4.858596 3.969170 5.131854 37 H 6.626549 9.746303 9.768466 4.951547 7.501925 38 H 4.586206 11.770004 11.276597 6.804349 8.461407 39 H 2.674239 14.047478 13.163680 8.978498 9.867983 40 H 2.674212 13.214395 11.194858 8.584368 8.049326 41 H 4.599802 10.737221 8.879200 6.247564 6.224573 42 H 11.057714 5.194290 2.568199 4.800130 6.248909 43 H 11.347433 4.809812 3.514379 4.755725 7.300287 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.627897 2.240341 0.000000 39 H 8.339386 4.694335 2.459210 0.000000 40 H 6.545265 6.339019 4.959201 4.302045 0.000000 41 H 4.125702 4.793333 4.296662 4.958205 2.482231 42 H 2.485728 7.482191 8.852265 10.702983 8.919244 43 H 3.242409 6.968764 8.564341 10.616356 9.503175 41 42 43 41 H 0.000000 42 H 6.563608 0.000000 43 H 7.115861 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278175 0.0637799 0.0619117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4432440295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000017 0.000002 -0.000002 Rot= 1.000000 -0.000000 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2449 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 0.000000379 -0.000001456 2 9 -0.000000493 0.000001416 0.000000094 3 9 -0.000000381 0.000001572 0.000000647 4 8 -0.000000419 0.000000312 -0.000000150 5 1 0.000000588 0.000001204 -0.000002783 6 7 0.000000404 0.000001476 0.000002147 7 7 -0.000000889 0.000001627 -0.000001824 8 7 0.000001735 0.000002631 0.000001610 9 7 -0.000001903 -0.000000771 -0.000000466 10 7 -0.000000495 -0.000003789 -0.000001379 11 6 0.000000741 0.000002063 -0.000001310 12 6 -0.000000178 0.000002539 -0.000000427 13 6 -0.000000438 0.000000619 -0.000000826 14 6 0.000000458 0.000002361 -0.000000497 15 6 -0.000003307 -0.000000226 -0.000000601 16 6 0.000002518 0.000000428 -0.000000423 17 6 0.000001028 0.000000022 0.000000230 18 6 -0.000000769 -0.000000465 -0.000001129 19 6 0.000004491 0.000001052 0.000002073 20 6 0.000000197 0.000003149 0.000000647 21 6 -0.000000770 0.000000401 0.000002236 22 6 0.000001778 -0.000000194 -0.000000957 23 6 0.000000374 0.000001457 0.000001147 24 6 -0.000000172 -0.000002179 0.000000790 25 6 -0.000000577 -0.000001656 -0.000000464 26 6 0.000001647 -0.000000871 -0.000002045 27 6 0.000000388 -0.000001580 -0.000000211 28 6 -0.000000481 -0.000002415 -0.000000570 29 6 -0.000000587 -0.000003650 -0.000000015 30 6 -0.000001416 -0.000002812 0.000000328 31 6 -0.000001011 -0.000003163 0.000003793 32 1 0.000000341 0.000002770 -0.000000845 33 1 0.000000356 0.000001941 0.000000927 34 1 -0.000000138 0.000001840 -0.000000542 35 1 -0.000000655 0.000001852 0.000002210 36 1 0.000000220 0.000000339 0.000001090 37 1 -0.000000932 -0.000001113 -0.000000209 38 1 -0.000000685 -0.000003062 -0.000002427 39 1 -0.000001087 -0.000002783 -0.000000424 40 1 -0.000000326 -0.000002325 0.000001321 41 1 0.000000467 -0.000001118 0.000000112 42 1 0.000000099 0.000000212 0.000000425 43 1 0.000000441 0.000000511 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004491 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003264 RMS 0.000000794 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= 3.79D-10 DEPred=-5.36D-11 R=-7.08D+00 Trust test=-7.08D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00037 0.00160 0.00211 0.00281 0.00703 Eigenvalues --- 0.00787 0.01105 0.01311 0.01482 0.01588 Eigenvalues --- 0.01752 0.01810 0.01867 0.01933 0.01986 Eigenvalues --- 0.02076 0.02090 0.02100 0.02140 0.02151 Eigenvalues --- 0.02178 0.02200 0.02212 0.02286 0.02343 Eigenvalues --- 0.02465 0.02520 0.02580 0.02782 0.02983 Eigenvalues --- 0.03296 0.03639 0.03844 0.05034 0.05091 Eigenvalues --- 0.05343 0.05648 0.06261 0.06688 0.07145 Eigenvalues --- 0.07457 0.08127 0.08882 0.10024 0.11449 Eigenvalues --- 0.12115 0.12623 0.13764 0.14288 0.14438 Eigenvalues --- 0.15049 0.15272 0.15876 0.15936 0.15985 Eigenvalues --- 0.16221 0.17313 0.17929 0.18413 0.20483 Eigenvalues --- 0.20871 0.21668 0.22001 0.22573 0.22709 Eigenvalues --- 0.23244 0.23677 0.23893 0.24239 0.24507 Eigenvalues --- 0.24628 0.25107 0.26404 0.27708 0.28326 Eigenvalues --- 0.28715 0.29651 0.29944 0.31458 0.31657 Eigenvalues --- 0.32430 0.32816 0.33753 0.34337 0.34557 Eigenvalues --- 0.34607 0.34964 0.35249 0.35370 0.35417 Eigenvalues --- 0.35481 0.35542 0.35708 0.35867 0.35911 Eigenvalues --- 0.36008 0.36224 0.37304 0.38743 0.42227 Eigenvalues --- 0.42710 0.43519 0.45039 0.45369 0.45851 Eigenvalues --- 0.46166 0.47577 0.48029 0.48942 0.49575 Eigenvalues --- 0.50053 0.51475 0.52370 0.52726 0.53232 Eigenvalues --- 0.54859 0.55524 0.56214 0.59481 0.59695 Eigenvalues --- 0.63439 0.67517 1.29076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.64335402D-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= 3.74673065D-04 Quartic linear search produced a step of -0.90381. Iteration 1 RMS(Cart)= 0.00010595 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 3.29513 -0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00001 -0.00000 0.00001 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00001 0.00000 -0.00001 2.95001 R22 2.77734 0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79950 -0.00000 -0.00001 -0.00000 -0.00001 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00001 0.00000 0.00001 2.98079 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00001 0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58559 -0.00000 -0.00000 -0.00000 -0.00001 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78781 -0.00000 -0.00001 -0.00000 -0.00001 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87031 -0.00000 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91040 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97951 -0.00000 -0.00001 -0.00000 -0.00001 1.97950 A22 2.00568 0.00000 -0.00000 0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00001 2.00206 A24 2.11731 0.00000 0.00001 0.00000 0.00001 2.11731 A25 2.10861 -0.00000 -0.00000 0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 -0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 -0.00000 -0.00000 -0.00000 -0.00000 2.14731 A28 1.94763 0.00000 0.00001 0.00000 0.00001 1.94764 A29 2.07649 0.00000 -0.00000 -0.00000 -0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A31 2.10008 0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08541 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00000 -0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 A39 2.18079 -0.00000 -0.00000 0.00000 -0.00000 2.18079 A40 2.15296 -0.00000 0.00000 -0.00000 -0.00000 2.15296 A41 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00000 0.00000 2.12883 A43 2.08532 -0.00000 -0.00001 0.00000 -0.00001 2.08531 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18386 A45 2.03210 0.00000 -0.00000 0.00000 -0.00000 2.03210 A46 2.12828 0.00000 0.00001 -0.00000 0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94959 -0.00000 -0.00000 0.00000 -0.00000 1.94959 A49 1.99285 -0.00000 -0.00000 0.00000 -0.00000 1.99285 A50 2.19237 0.00000 0.00000 -0.00000 0.00000 2.19237 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.09989 0.00000 0.00001 0.00000 0.00001 2.09989 A54 2.25115 -0.00000 -0.00001 -0.00000 -0.00001 2.25114 A55 1.99648 0.00000 0.00000 0.00000 0.00000 1.99648 A56 2.07836 0.00000 0.00001 0.00000 0.00001 2.07837 A57 2.20833 -0.00000 -0.00001 -0.00000 -0.00001 2.20832 A58 2.11661 -0.00000 -0.00001 -0.00000 -0.00001 2.11660 A59 2.08746 0.00000 0.00001 0.00000 0.00001 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10131 -0.00000 -0.00001 -0.00000 -0.00001 2.10130 A63 2.07524 0.00000 0.00001 0.00000 0.00001 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10225 0.00000 0.00000 -0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07834 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14168 0.00000 0.00001 0.00000 0.00001 3.14169 A77 3.14166 -0.00000 -0.00002 0.00000 -0.00002 3.14163 D1 0.00859 -0.00000 -0.00001 -0.00000 -0.00001 0.00857 D2 3.13763 -0.00000 -0.00002 -0.00000 -0.00002 3.13760 D3 -0.00895 0.00000 0.00001 0.00000 0.00001 -0.00895 D4 3.13221 0.00000 -0.00000 -0.00001 -0.00001 3.13220 D5 -0.89827 -0.00000 -0.00001 -0.00001 -0.00002 -0.89829 D6 1.64394 -0.00000 -0.00001 -0.00001 -0.00002 1.64392 D7 2.86347 0.00000 -0.00001 -0.00001 -0.00001 2.86346 D8 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13459 -0.00000 -0.00001 0.00000 -0.00001 3.13458 D10 0.00548 0.00000 0.00000 -0.00000 0.00000 0.00549 D11 -3.13144 -0.00000 0.00000 -0.00000 0.00000 -3.13144 D12 -0.00132 0.00000 0.00001 0.00000 0.00001 -0.00131 D13 3.13370 0.00000 0.00001 -0.00001 0.00001 3.13371 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00001 0.00507 D15 -3.13624 -0.00000 0.00000 -0.00000 0.00000 -3.13623 D16 -0.00280 -0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D17 3.13436 -0.00000 -0.00000 -0.00000 -0.00000 3.13436 D18 -3.13695 -0.00000 -0.00002 0.00001 -0.00001 -3.13696 D19 0.00022 -0.00000 -0.00001 0.00001 -0.00001 0.00021 D20 -0.82725 0.00000 0.00002 0.00002 0.00004 -0.82721 D21 -2.98059 0.00000 0.00002 0.00002 0.00004 -2.98055 D22 1.22563 0.00000 0.00002 0.00002 0.00004 1.22568 D23 2.30623 0.00000 0.00003 0.00001 0.00004 2.30627 D24 0.15289 -0.00000 0.00003 0.00001 0.00004 0.15293 D25 -1.92408 0.00000 0.00003 0.00001 0.00005 -1.92403 D26 -0.00564 0.00000 0.00001 0.00000 0.00001 -0.00563 D27 -3.13543 0.00000 0.00003 0.00000 0.00003 -3.13540 D28 -0.00155 -0.00000 -0.00001 -0.00000 -0.00001 -0.00156 D29 -3.13791 -0.00000 -0.00000 0.00001 0.00000 -3.13791 D30 1.20809 -0.00000 -0.00000 0.00001 0.00000 1.20810 D31 -1.29144 0.00000 0.00000 0.00001 0.00001 -1.29143 D32 -2.59554 0.00000 -0.00000 0.00001 0.00000 -2.59554 D33 -2.96605 -0.00000 -0.00000 0.00001 0.00000 -2.96605 D34 0.81760 0.00000 0.00000 0.00001 0.00001 0.81761 D35 -0.48650 0.00000 -0.00000 0.00001 0.00000 -0.48650 D36 -0.86380 -0.00000 -0.00001 0.00000 -0.00000 -0.86381 D37 2.91985 0.00000 -0.00000 0.00001 0.00001 2.91985 D38 1.61575 -0.00000 -0.00001 0.00000 -0.00000 1.61575 D39 -0.03984 0.00000 0.00001 0.00000 0.00001 -0.03982 D40 -2.56007 0.00000 0.00001 0.00000 0.00001 -2.56006 D41 2.45083 -0.00000 0.00000 0.00000 0.00001 2.45084 D42 -0.06940 -0.00000 0.00000 -0.00000 0.00000 -0.06940 D43 0.07406 0.00000 0.00001 -0.00000 0.00001 0.07407 D44 2.66963 0.00000 0.00001 0.00000 0.00001 2.66964 D45 -2.39758 0.00000 0.00002 -0.00000 0.00001 -2.39757 D46 0.19798 0.00000 0.00001 0.00000 0.00001 0.19800 D47 -2.86956 0.00000 -0.00001 0.00000 -0.00001 -2.86957 D48 0.28712 0.00000 0.00001 0.00000 0.00002 0.28713 D49 -0.28054 -0.00000 -0.00001 0.00000 -0.00000 -0.28055 D50 2.87614 0.00000 0.00001 0.00000 0.00002 2.87615 D51 2.30013 -0.00000 -0.00001 0.00000 -0.00001 2.30013 D52 -0.82637 -0.00000 0.00001 0.00000 0.00002 -0.82636 D53 0.06116 -0.00000 0.00002 -0.00000 0.00002 0.06118 D54 3.06601 -0.00000 0.00001 0.00000 0.00001 3.06602 D55 -2.48520 0.00000 0.00002 -0.00000 0.00001 -2.48519 D56 0.51965 0.00000 0.00001 0.00000 0.00001 0.51966 D57 1.22830 0.00000 0.00002 -0.00000 0.00002 1.22831 D58 -2.05003 0.00000 0.00001 0.00000 0.00001 -2.05003 D59 -0.20680 -0.00000 0.00000 -0.00000 0.00000 -0.20679 D60 -2.55868 -0.00000 -0.00000 0.00000 -0.00000 -2.55868 D61 2.32187 -0.00000 0.00000 -0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13387 0.00000 0.00002 -0.00000 0.00002 3.13389 D64 -0.21012 0.00000 0.00001 -0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 -0.00000 -0.00000 -0.00001 -0.02292 D66 2.91628 -0.00000 -0.00001 -0.00000 -0.00002 2.91626 D67 -2.83401 -0.00000 -0.00001 -0.00000 -0.00002 -2.83403 D68 0.50737 0.00000 0.00001 -0.00001 0.00001 0.50738 D69 0.50585 -0.00000 -0.00000 -0.00000 -0.00001 0.50584 D70 -2.43595 0.00000 0.00002 -0.00001 0.00002 -2.43593 D71 -0.27011 0.00000 0.00000 0.00000 0.00001 -0.27010 D72 2.65669 -0.00000 -0.00002 0.00001 -0.00002 2.65667 D73 2.74736 -0.00000 -0.00001 -0.00000 -0.00002 2.74735 D74 -0.25195 -0.00000 -0.00000 -0.00000 -0.00001 -0.25196 D75 -0.11183 0.00000 0.00005 0.00002 0.00008 -0.11175 D76 3.01652 0.00000 0.00004 0.00002 0.00006 3.01658 D77 1.20781 0.00000 0.00005 0.00002 0.00007 1.20788 D78 -1.94703 -0.00000 0.00004 0.00002 0.00006 -1.94697 D79 -2.72925 0.00000 0.00006 0.00002 0.00008 -2.72917 D80 0.39909 0.00000 0.00004 0.00002 0.00006 0.39916 D81 0.00798 -0.00000 -0.00000 -0.00000 -0.00000 0.00798 D82 -3.13931 -0.00000 -0.00001 -0.00001 -0.00001 -3.13932 D83 -3.13314 0.00000 0.00001 0.00001 0.00002 -3.13312 D84 0.00276 0.00000 0.00000 0.00000 0.00001 0.00277 D85 -3.06511 -0.00000 0.00001 0.00007 0.00008 -3.06503 D86 0.07782 -0.00000 0.00001 0.00008 0.00008 0.07790 D87 0.08241 0.00000 0.00001 0.00008 0.00009 0.08250 D88 -3.05785 0.00000 0.00001 0.00008 0.00009 -3.05775 D89 -3.13572 0.00000 0.00001 0.00001 0.00001 -3.13571 D90 0.01117 -0.00000 -0.00001 0.00001 0.00000 0.01117 D91 0.00454 0.00000 0.00001 0.00001 0.00001 0.00455 D92 -3.13176 -0.00000 -0.00001 0.00001 0.00000 -3.13175 D93 3.13676 -0.00000 -0.00000 -0.00001 -0.00001 3.13675 D94 -0.00376 -0.00000 -0.00001 -0.00001 -0.00001 -0.00377 D95 -0.00352 -0.00000 -0.00000 -0.00001 -0.00001 -0.00353 D96 3.13914 -0.00000 -0.00001 -0.00000 -0.00001 3.13913 D97 -0.00231 -0.00000 -0.00000 -0.00000 -0.00001 -0.00232 D98 -3.14137 -0.00000 -0.00001 -0.00000 -0.00001 -3.14138 D99 3.13406 0.00000 0.00001 -0.00001 0.00000 3.13407 D100 -0.00499 0.00000 -0.00000 -0.00000 -0.00001 -0.00500 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D103 3.13809 0.00000 0.00001 -0.00000 0.00000 3.13810 D104 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D105 0.00198 0.00000 0.00001 0.00000 0.00001 0.00198 D106 -3.14075 0.00000 0.00000 0.00000 0.00001 -3.14074 D107 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14109 D108 -0.00064 0.00000 0.00001 0.00000 0.00001 -0.00063 D109 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000569 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-3.902628D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649488 5.299915 7.298027 2 9 0 -1.111995 7.918943 3.843975 3 9 0 3.887985 9.620489 3.884585 4 8 0 3.115884 5.624275 4.903881 5 1 0 3.257174 5.387582 3.965595 6 7 0 5.254019 7.458889 0.949390 7 7 0 4.347803 6.054570 2.457111 8 7 0 4.950347 7.089385 3.081299 9 7 0 2.054766 7.542578 8.479398 10 7 0 -0.391180 9.414588 15.445970 11 6 0 4.553170 6.322071 1.180058 12 6 0 5.482169 7.915852 2.169039 13 6 0 4.939626 7.173881 4.533757 14 6 0 3.540246 6.926824 5.063323 15 6 0 2.419420 8.004954 4.927837 16 6 0 1.063710 7.508189 4.596330 17 6 0 0.116908 8.358424 4.155780 18 6 0 0.344823 9.789808 4.256614 19 6 0 1.632290 10.179286 4.202712 20 6 0 2.658040 9.343992 4.365640 21 6 0 3.076259 7.577518 6.296756 22 6 0 2.297437 6.917370 7.365234 23 6 0 1.011387 5.521723 8.873307 24 6 0 1.324809 6.764735 9.351577 25 6 0 0.953799 7.318427 10.667673 26 6 0 0.291614 6.537835 11.624861 27 6 0 -0.057490 7.072058 12.854775 28 6 0 0.257833 8.405349 13.143937 29 6 0 0.922169 9.194915 12.199218 30 6 0 1.265615 8.649948 10.971040 31 6 0 -0.101707 8.964330 14.419068 32 1 0 4.184356 5.675283 0.397236 33 1 0 6.010495 8.819338 2.436970 34 1 0 0.834960 6.457396 4.724345 35 1 0 -0.487080 10.425572 4.554580 36 1 0 3.703405 8.371769 6.689398 37 1 0 0.448532 4.732456 9.349657 38 1 0 0.048352 5.502002 11.415219 39 1 0 -0.569481 6.464494 13.592293 40 1 0 1.164011 10.226338 12.429922 41 1 0 1.779572 9.252046 10.231440 42 1 0 5.326235 8.148738 4.819766 43 1 0 5.585222 6.391866 4.942405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139608 0.000000 3 F 5.943889 5.281734 0.000000 4 O 2.826210 4.925836 4.195811 0.000000 5 H 3.701007 5.050963 4.280420 0.977941 0.000000 6 N 7.613081 7.008310 3.892805 4.855454 4.168356 7 N 5.593289 5.933690 3.868449 2.772988 1.977338 8 N 5.646120 6.166185 2.860135 2.972138 2.558309 9 N 2.566987 5.626471 5.365698 4.194064 5.144338 10 N 9.353279 11.720189 12.329609 11.738893 12.701428 11 C 6.848776 6.460693 4.317002 4.052107 3.211245 12 C 6.916581 6.803560 2.896603 4.281354 3.817115 13 C 4.688064 6.136207 2.741033 2.421632 2.518793 14 C 3.348986 4.910648 2.960773 1.379181 1.911650 15 C 3.678020 3.695003 2.419713 2.480578 2.911766 16 C 3.538188 2.338472 3.597906 2.802701 3.115459 17 C 4.645105 1.341853 3.985898 4.126631 4.327049 18 C 5.577766 2.406808 3.566662 5.044739 5.286405 19 C 5.778367 3.573366 2.345554 4.841572 5.065265 20 C 5.096139 4.063997 1.349307 3.786241 4.021465 21 C 2.868048 4.865612 3.263617 2.399339 3.203571 22 C 1.743707 5.002664 4.685255 2.898311 3.849532 23 C 1.714024 5.962349 7.068384 4.493970 5.398814 24 C 2.543261 6.132201 6.679311 4.928549 5.885524 25 C 3.989095 7.154787 7.740750 6.384830 7.345172 26 C 4.700825 8.026192 9.074608 7.347289 8.293491 27 C 6.077147 9.111735 10.125492 8.682344 9.635455 28 C 6.764250 9.412880 10.019490 9.154308 10.116568 29 C 6.302514 8.693446 8.838003 8.413310 9.366994 30 C 4.986091 7.548673 7.618177 7.027703 7.980326 31 C 8.197795 10.674555 11.283773 10.585256 11.547741 32 H 7.361208 6.705621 5.273907 4.631856 3.698057 33 H 7.418531 7.315753 2.691185 4.967177 4.657727 34 H 2.937185 2.588784 4.475637 2.434941 2.754510 35 H 6.193850 2.679304 4.498694 6.012970 6.304577 36 H 3.745036 5.611556 3.075768 3.328960 4.064923 37 H 2.444073 6.549923 8.098749 5.260707 6.107847 38 H 4.422187 8.031920 9.402934 7.198765 8.112122 39 H 6.774795 9.871142 11.138622 9.475040 10.415198 40 H 7.130335 9.177297 8.989432 9.034937 9.971948 41 H 4.923532 7.137089 6.698039 6.582502 7.508542 42 H 5.270298 6.515810 2.260349 3.356432 3.554518 43 H 4.715010 6.956381 3.797842 2.586177 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181885 6.613632 6.142413 0.000000 10 N 15.679408 14.228779 13.668341 7.617099 0.000000 11 C 1.355269 1.320832 2.088359 7.811020 15.411895 12 C 1.322275 2.198669 1.340933 7.190762 14.595181 13 C 3.609399 2.432195 1.454953 4.901676 12.349681 14 C 4.488268 2.864492 2.437873 3.775629 11.377365 15 C 4.915402 3.691497 3.263979 3.600049 10.978054 16 C 5.555293 4.180255 4.192453 4.007692 11.111515 17 C 6.122092 5.108200 5.111468 4.807762 11.350860 18 C 6.361692 5.763165 5.466672 5.079945 11.219811 19 C 5.576880 5.237788 4.670606 5.041900 11.449455 20 C 4.686522 4.161500 3.462291 4.531229 11.492451 21 C 5.775035 4.321929 3.753617 2.410103 9.955204 22 C 7.085032 5.388701 5.041787 1.300436 8.874855 23 C 9.194618 7.251426 7.177766 2.308172 7.766691 24 C 9.301466 7.561513 7.250262 1.377886 6.863524 25 C 10.628106 8.973846 8.577757 2.459861 5.388412 26 C 11.808449 10.036626 9.746817 3.743281 4.831438 27 C 13.042238 11.338136 10.981784 4.881285 3.509001 28 C 13.212291 11.681707 11.180703 5.072600 2.595984 29 C 12.179381 10.793766 10.188028 4.224932 3.509208 30 C 10.851703 9.419282 8.846503 2.838540 4.832664 31 C 14.573345 13.090197 12.553233 6.476993 1.158039 32 H 2.151814 2.100871 3.128997 8.564070 16.167323 33 H 2.153131 3.226282 2.128805 7.334087 14.511024 34 H 5.897572 4.200320 4.476094 4.094627 11.189354 35 H 7.399920 6.846980 6.547237 5.493344 10.938631 36 H 6.015434 4.867948 4.027127 2.570928 9.722687 37 H 10.054384 8.028668 8.069311 3.351735 7.732561 38 H 11.851664 9.951799 9.798140 4.099840 5.634578 39 H 13.955105 12.179491 11.888649 5.847276 3.488691 40 H 12.497582 11.269302 10.562839 4.858257 3.489140 41 H 10.071923 8.789759 8.115136 2.463263 5.650655 42 H 3.932037 3.305300 2.070214 4.945993 12.132907 43 H 4.146372 2.796723 2.086459 5.128214 12.457091 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058508 3.622998 1.516489 0.000000 15 C 4.629345 4.123025 2.682800 1.561080 0.000000 16 C 5.025348 5.057737 3.890809 2.586368 1.481426 17 C 5.716825 5.738383 4.980423 3.819995 2.454094 18 C 6.261037 5.853376 5.294534 4.365568 2.817835 19 C 5.704919 4.907192 4.481130 3.867746 2.423448 20 C 4.782412 3.852317 3.153296 2.666036 1.471743 21 C 5.471564 4.789668 2.596771 1.469709 1.577364 22 C 6.610531 6.175753 3.881265 2.616001 2.671821 23 C 8.507107 8.406364 6.082136 4.783871 4.869880 24 C 8.797272 8.378398 6.037026 4.829447 4.722901 25 C 10.196226 9.648306 7.316599 6.184804 5.963647 26 C 11.282789 10.874436 8.502489 7.332033 7.178449 27 C 12.574566 12.065851 9.706744 8.583212 8.357137 28 C 12.881164 12.164772 9.877798 8.846276 8.505121 29 C 11.952376 11.092073 8.887284 7.932185 7.518693 30 C 10.587274 9.787413 7.557495 6.560810 6.186081 31 C 14.280085 13.503414 11.240112 10.244278 9.867115 32 H 1.080355 3.137476 4.463971 4.873767 5.391541 33 H 3.152772 1.080371 2.872422 4.072034 4.445611 34 H 5.138616 5.500294 4.171086 2.766558 2.224154 35 H 7.323268 6.900829 6.326378 5.359050 3.800849 36 H 5.939377 4.879089 2.758616 2.181423 2.210491 37 H 9.279941 9.329137 7.023060 5.722466 5.843471 38 H 11.212690 10.992946 8.606640 7.387153 7.346622 39 H 13.428530 13.008445 10.625938 9.478763 9.294049 40 H 12.381000 11.369721 9.269422 8.414278 7.924133 41 H 9.909850 8.972009 6.838735 5.934313 5.485695 42 H 4.145095 2.665502 1.087020 2.177647 2.912375 43 H 3.901956 3.166182 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759163 2.369414 1.346169 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635642 3.735151 4.064129 3.638579 2.650385 22 C 3.088362 4.139075 4.661236 4.591738 3.875060 23 C 4.716071 5.576920 6.322556 6.625170 6.135167 24 C 4.820090 5.567331 6.005837 6.185831 5.769717 25 C 6.075302 6.647310 6.897843 7.102153 6.835420 26 C 7.137084 7.689749 8.054142 8.375313 8.134542 27 C 8.345611 8.795321 9.026427 9.347107 9.197891 28 C 8.632261 8.989384 8.994932 9.218540 9.148800 29 C 7.789030 8.126811 7.985748 8.088100 8.024986 30 C 6.479299 6.917535 6.872456 6.948639 6.786151 31 C 9.998237 10.283482 10.205698 10.433446 10.432246 32 H 5.543497 6.153864 6.823938 6.425009 5.615808 33 H 5.554514 6.156389 6.029325 4.912839 3.903073 34 H 1.082996 2.110160 3.400585 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477743 4.391169 4.382847 3.706783 2.727243 37 H 5.538706 6.343027 7.178207 7.586850 7.140632 38 H 7.180041 7.801493 8.349778 8.741058 8.442033 39 H 9.202390 9.649139 9.952314 10.334975 10.190168 40 H 8.292381 8.546752 8.225849 8.240660 8.248836 41 H 5.942051 6.362127 6.168163 6.101395 5.931928 42 H 4.316172 5.255658 5.274914 4.260178 2.958737 43 H 4.670120 5.864179 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613879 2.216948 1.368231 0.000000 25 C 4.865889 3.587800 2.539923 1.475239 0.000000 26 C 6.101139 4.723536 3.020199 2.507349 1.401436 27 C 7.285842 5.975339 4.404330 3.778571 2.422153 28 C 7.450686 6.306146 5.207823 4.267558 2.792428 29 C 6.488076 5.517786 4.956004 3.765229 2.422362 30 C 5.126156 4.131382 3.775038 2.485999 1.400789 31 C 8.831459 7.726740 6.621630 5.705492 4.230374 32 H 6.296881 7.325043 9.051801 9.462776 10.891203 33 H 5.004977 6.456939 8.791574 8.601676 9.775856 34 H 2.958137 3.053639 4.256818 4.663227 6.006550 35 H 4.883029 5.287796 6.704069 6.300464 7.007166 36 H 1.085502 2.132786 4.487670 3.915031 4.949397 37 H 4.931485 3.482849 1.080120 2.213149 2.946134 38 H 6.298782 4.843968 2.718297 2.735408 2.162882 39 H 8.231349 6.870268 5.065253 4.654262 3.406316 40 H 6.949005 6.155078 5.899679 4.635166 3.406708 41 H 4.468465 3.732831 4.043506 2.677253 2.147343 42 H 2.751396 4.143585 6.476907 6.201950 7.348852 43 H 3.087869 4.117741 6.093366 6.142552 7.422081 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914571 13.233841 13.614303 12.740347 11.365431 33 H 11.060207 12.182122 12.161564 11.015153 9.765906 34 H 6.922342 8.202328 8.661243 7.960863 6.634301 35 H 8.106154 8.962357 8.855125 7.870259 6.884456 36 H 6.273948 7.337947 7.316705 6.226633 4.934842 37 H 2.908705 4.244485 5.284229 5.315813 4.317784 38 H 1.084470 2.132745 3.385524 3.875024 3.404201 39 H 2.148873 1.084067 2.156941 3.408941 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150271 41 H 3.394493 3.874149 3.393409 2.147220 1.083366 42 H 8.616945 9.731656 9.749173 8.657170 7.387694 43 H 8.526360 9.742098 9.985005 9.069867 7.752573 31 32 33 34 35 31 C 0.000000 32 H 15.026641 0.000000 33 H 13.451792 4.168979 0.000000 34 H 10.057322 5.527570 6.131641 0.000000 35 H 9.979572 7.853093 7.020167 4.186052 0.000000 36 H 8.635844 6.862482 4.858613 3.969161 5.131834 37 H 6.626496 9.746341 9.768484 4.951592 7.501980 38 H 4.586212 11.769983 11.276560 6.804361 8.461477 39 H 2.674239 14.047468 13.163685 8.978475 9.867988 40 H 2.674211 13.214391 11.194961 8.584237 8.049026 41 H 4.599806 10.737215 8.879285 6.247436 6.224277 42 H 11.057773 5.194289 2.568196 4.800135 6.248914 43 H 11.347506 4.809832 3.514353 4.755716 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627847 2.240288 0.000000 39 H 8.339377 4.694280 2.459219 0.000000 40 H 6.545347 6.338981 4.959200 4.302043 0.000000 41 H 4.125783 4.793319 4.296659 4.958208 2.482234 42 H 2.485728 7.482172 8.852189 10.702961 8.919362 43 H 3.242412 6.968724 8.564234 10.616318 9.503326 41 42 43 41 H 0.000000 42 H 6.563713 0.000000 43 H 7.116003 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278203 0.0637803 0.0619115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4438450979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000128 -0.000086 0.000058 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. B after Tr= -0.000003 0.000021 -0.000013 Rot= 1.000000 -0.000000 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1923 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2023 754. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000000227 -0.000000962 2 9 0.000000424 0.000001392 -0.000000077 3 9 0.000000278 0.000001311 0.000001097 4 8 0.000000248 0.000001052 -0.000000977 5 1 0.000000079 0.000001347 -0.000000798 6 7 0.000000682 0.000002623 -0.000000120 7 7 0.000000632 0.000001872 -0.000000520 8 7 0.000000126 0.000001495 -0.000000270 9 7 -0.000000199 -0.000000869 -0.000000235 10 7 -0.000000463 -0.000003774 0.000000583 11 6 0.000000182 0.000002531 0.000000015 12 6 0.000000220 0.000001768 0.000000516 13 6 -0.000000002 0.000000962 -0.000000139 14 6 0.000000246 0.000000448 -0.000000103 15 6 0.000000502 0.000000690 0.000000647 16 6 -0.000000039 0.000001185 -0.000000208 17 6 0.000000034 0.000001248 0.000000121 18 6 0.000000518 0.000001324 0.000000963 19 6 -0.000000044 0.000001026 0.000000951 20 6 0.000000199 0.000001258 0.000000720 21 6 -0.000000055 0.000000345 -0.000000164 22 6 -0.000000058 -0.000000149 -0.000000052 23 6 -0.000000168 -0.000000652 -0.000001200 24 6 -0.000000138 -0.000001043 -0.000000227 25 6 -0.000000263 -0.000001502 -0.000000098 26 6 -0.000000273 -0.000001905 -0.000000770 27 6 -0.000000490 -0.000002578 -0.000000409 28 6 -0.000000382 -0.000002919 0.000000074 29 6 -0.000000250 -0.000002143 0.000000545 30 6 -0.000000426 -0.000002017 0.000000156 31 6 -0.000000879 -0.000002754 0.000000882 32 1 0.000000515 0.000002730 -0.000000747 33 1 0.000000417 0.000001881 0.000000789 34 1 0.000000111 0.000000845 -0.000000607 35 1 0.000000377 0.000001031 0.000000998 36 1 -0.000000034 0.000000091 0.000000498 37 1 -0.000000236 -0.000000965 -0.000001408 38 1 -0.000000381 -0.000001896 -0.000001021 39 1 -0.000000535 -0.000002800 -0.000000622 40 1 -0.000000372 -0.000002350 0.000001131 41 1 -0.000000264 -0.000001506 0.000000717 42 1 0.000000137 0.000000906 0.000000539 43 1 0.000000204 0.000000688 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003774 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000107 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 183 DE= -3.67D-10 DEPred=-3.90D-10 R= 9.42D-01 Trust test= 9.42D-01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00004 0.00119 0.00224 0.00255 0.00729 Eigenvalues --- 0.00902 0.00925 0.01433 0.01509 0.01636 Eigenvalues --- 0.01700 0.01791 0.01819 0.01895 0.01982 Eigenvalues --- 0.02079 0.02095 0.02108 0.02137 0.02148 Eigenvalues --- 0.02157 0.02168 0.02206 0.02213 0.02318 Eigenvalues --- 0.02472 0.02496 0.02540 0.02796 0.02897 Eigenvalues --- 0.03340 0.03615 0.03817 0.04838 0.05099 Eigenvalues --- 0.05378 0.05597 0.05965 0.06644 0.07068 Eigenvalues --- 0.07483 0.07884 0.08923 0.10086 0.11436 Eigenvalues --- 0.12010 0.12991 0.13603 0.14507 0.14568 Eigenvalues --- 0.15018 0.15219 0.15826 0.15948 0.15993 Eigenvalues --- 0.16157 0.17036 0.17516 0.18450 0.20259 Eigenvalues --- 0.20723 0.21642 0.22197 0.22406 0.22718 Eigenvalues --- 0.22926 0.23486 0.23853 0.24342 0.24502 Eigenvalues --- 0.25000 0.26128 0.26814 0.27798 0.28468 Eigenvalues --- 0.29143 0.29597 0.30320 0.31277 0.31491 Eigenvalues --- 0.32441 0.33060 0.34220 0.34543 0.34759 Eigenvalues --- 0.34853 0.35089 0.35195 0.35415 0.35465 Eigenvalues --- 0.35513 0.35593 0.35780 0.35886 0.36016 Eigenvalues --- 0.36324 0.36608 0.37440 0.38560 0.41603 Eigenvalues --- 0.42617 0.43624 0.43853 0.45826 0.46005 Eigenvalues --- 0.46441 0.47095 0.48467 0.48901 0.49717 Eigenvalues --- 0.51419 0.51507 0.52344 0.52993 0.54010 Eigenvalues --- 0.55159 0.55583 0.58247 0.59667 0.61606 Eigenvalues --- 0.63926 0.68410 1.29223 Eigenvalue 1 is 4.49D-05 Eigenvector: D87 D88 D85 D86 D25 1 0.48920 0.48398 0.46072 0.45549 0.10478 D23 D24 D22 D20 D21 1 0.10035 0.09954 0.07914 0.07471 0.07390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.09438660D-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= 1.00000000D-04 Quartic linear search produced a step of -0.03006. Iteration 1 RMS(Cart)= 0.00047316 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00001 0.00001 2.53574 R4 2.54982 -0.00000 0.00000 -0.00001 -0.00001 2.54981 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00001 0.00001 2.60628 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00001 -0.00001 2.55183 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 0.00000 0.00001 0.00001 2.74947 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 0.00000 -0.00002 -0.00002 2.95000 R22 2.77735 0.00000 -0.00000 0.00001 0.00001 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 0.00001 0.00001 2.98080 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 -0.00000 2.78779 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64609 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55368 A2 1.87030 -0.00000 0.00000 -0.00001 -0.00001 1.87029 A3 1.79479 -0.00000 -0.00000 -0.00001 -0.00001 1.79478 A4 1.79501 0.00000 -0.00000 -0.00001 -0.00001 1.79500 A5 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91221 A6 2.09746 0.00000 -0.00000 0.00001 0.00001 2.09747 A7 2.27350 -0.00000 0.00000 -0.00001 -0.00001 2.27348 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00001 0.00001 1.99858 A10 2.15963 -0.00000 -0.00000 -0.00001 -0.00001 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00001 -0.00001 2.21696 A14 2.14202 -0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 -0.00000 0.00001 0.00001 1.92405 A16 1.88822 -0.00000 0.00000 -0.00001 -0.00001 1.88821 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 -0.00000 -0.00001 -0.00001 2.00205 A24 2.11731 0.00000 -0.00000 0.00000 0.00000 2.11732 A25 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 0.00000 0.00000 0.00002 0.00002 2.03186 A27 2.14731 -0.00000 0.00000 -0.00001 -0.00001 2.14730 A28 1.94764 -0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00002 -0.00002 2.07647 A30 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A31 2.10008 -0.00000 0.00000 -0.00001 -0.00001 2.10007 A32 2.08541 0.00000 -0.00000 0.00000 0.00000 2.08542 A33 2.09760 0.00000 0.00000 0.00001 0.00001 2.09760 A34 2.10963 -0.00000 -0.00000 0.00000 0.00000 2.10963 A35 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 -0.00001 -0.00001 2.01781 A38 2.06517 0.00000 0.00000 0.00001 0.00001 2.06519 A39 2.18079 -0.00000 0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 0.00000 0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06057 A42 2.12883 0.00000 -0.00000 0.00001 0.00001 2.12884 A43 2.08531 -0.00000 0.00000 -0.00001 -0.00001 2.08530 A44 2.18386 0.00000 -0.00000 -0.00001 -0.00001 2.18385 A45 2.03210 -0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12828 0.00000 -0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 -0.00000 0.00000 -0.00001 -0.00001 1.93501 A48 1.94959 -0.00000 0.00000 0.00002 0.00002 1.94960 A49 1.99285 -0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19237 0.00000 -0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 0.00000 0.00001 0.00001 2.09790 A52 1.93215 0.00000 0.00000 -0.00001 -0.00001 1.93215 A53 2.09989 -0.00000 -0.00000 0.00001 0.00001 2.09990 A54 2.25114 -0.00000 0.00000 -0.00000 0.00000 2.25114 A55 1.99648 -0.00000 -0.00000 0.00001 0.00001 1.99649 A56 2.07837 -0.00000 -0.00000 0.00001 0.00001 2.07837 A57 2.20832 0.00000 0.00000 -0.00001 -0.00001 2.20831 A58 2.11660 0.00000 0.00000 -0.00001 -0.00001 2.11659 A59 2.08747 -0.00000 -0.00000 0.00001 0.00001 2.08747 A60 2.07912 -0.00000 -0.00000 0.00001 0.00001 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10130 A63 2.07525 -0.00000 -0.00000 0.00001 0.00001 2.07526 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 -0.00000 -0.00000 -0.00000 2.10224 A66 2.09383 -0.00000 0.00000 0.00001 0.00001 2.09384 A67 2.10002 -0.00000 0.00000 0.00001 0.00001 2.10003 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09227 0.00000 -0.00000 -0.00001 -0.00001 2.09226 A70 2.08729 0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10619 A74 2.07835 -0.00000 -0.00000 0.00001 0.00001 2.07835 A75 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 -0.00004 -0.00004 3.14165 A77 3.14163 0.00000 0.00000 0.00002 0.00002 3.14165 D1 0.00857 -0.00000 0.00000 -0.00002 -0.00002 0.00856 D2 3.13760 -0.00000 0.00000 -0.00004 -0.00003 3.13757 D3 -0.00895 -0.00000 -0.00000 -0.00001 -0.00001 -0.00896 D4 3.13220 0.00000 0.00000 -0.00007 -0.00007 3.13213 D5 -0.89829 -0.00000 0.00000 -0.00007 -0.00007 -0.89836 D6 1.64392 -0.00000 0.00000 -0.00006 -0.00006 1.64386 D7 2.86346 -0.00000 0.00000 -0.00006 -0.00006 2.86340 D8 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D9 3.13458 0.00000 0.00000 0.00001 0.00001 3.13459 D10 0.00549 0.00000 -0.00000 -0.00001 -0.00001 0.00548 D11 -3.13144 -0.00000 -0.00000 -0.00000 -0.00000 -3.13144 D12 -0.00131 -0.00000 -0.00000 -0.00001 -0.00001 -0.00132 D13 3.13371 0.00000 -0.00000 0.00003 0.00003 3.13373 D14 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00281 0.00000 0.00000 0.00001 0.00001 -0.00280 D17 3.13436 0.00000 0.00000 0.00001 0.00001 3.13436 D18 -3.13696 -0.00000 0.00000 -0.00003 -0.00003 -3.13699 D19 0.00021 -0.00000 0.00000 -0.00003 -0.00003 0.00018 D20 -0.82721 -0.00000 -0.00000 0.00010 0.00010 -0.82711 D21 -2.98055 -0.00000 -0.00000 0.00010 0.00010 -2.98045 D22 1.22568 -0.00000 -0.00000 0.00011 0.00010 1.22578 D23 2.30627 -0.00000 -0.00000 0.00014 0.00014 2.30641 D24 0.15293 -0.00000 -0.00000 0.00014 0.00014 0.15307 D25 -1.92403 0.00000 -0.00000 0.00015 0.00015 -1.92388 D26 -0.00563 0.00000 -0.00000 0.00004 0.00004 -0.00558 D27 -3.13540 0.00000 -0.00000 0.00006 0.00006 -3.13534 D28 -0.00156 -0.00000 0.00000 -0.00006 -0.00006 -0.00162 D29 -3.13791 -0.00000 -0.00000 -0.00002 -0.00002 -3.13793 D30 1.20810 -0.00000 -0.00000 0.00000 0.00000 1.20810 D31 -1.29143 -0.00000 -0.00000 0.00000 0.00000 -1.29143 D32 -2.59554 -0.00000 -0.00000 -0.00001 -0.00001 -2.59555 D33 -2.96605 -0.00000 -0.00000 0.00000 0.00000 -2.96605 D34 0.81761 -0.00000 -0.00000 -0.00000 -0.00000 0.81761 D35 -0.48650 0.00000 -0.00000 -0.00001 -0.00001 -0.48651 D36 -0.86381 -0.00000 0.00000 -0.00000 -0.00000 -0.86381 D37 2.91985 -0.00000 -0.00000 -0.00000 -0.00000 2.91985 D38 1.61575 -0.00000 0.00000 -0.00001 -0.00001 1.61573 D39 -0.03982 -0.00000 -0.00000 0.00003 0.00003 -0.03980 D40 -2.56006 0.00000 -0.00000 -0.00000 -0.00000 -2.56006 D41 2.45084 -0.00000 -0.00000 0.00003 0.00003 2.45087 D42 -0.06940 0.00000 -0.00000 0.00000 0.00000 -0.06940 D43 0.07407 0.00000 -0.00000 -0.00001 -0.00001 0.07406 D44 2.66964 0.00000 -0.00000 0.00001 0.00001 2.66965 D45 -2.39757 0.00000 -0.00000 0.00000 0.00000 -2.39757 D46 0.19800 -0.00000 -0.00000 0.00002 0.00002 0.19802 D47 -2.86957 0.00000 0.00000 -0.00006 -0.00006 -2.86963 D48 0.28713 0.00000 -0.00000 -0.00004 -0.00004 0.28709 D49 -0.28055 0.00000 0.00000 -0.00004 -0.00004 -0.28059 D50 2.87615 -0.00000 -0.00000 -0.00002 -0.00002 2.87614 D51 2.30013 -0.00000 0.00000 -0.00006 -0.00006 2.30006 D52 -0.82636 -0.00000 -0.00000 -0.00005 -0.00005 -0.82640 D53 0.06118 -0.00000 -0.00000 0.00004 0.00004 0.06122 D54 3.06602 -0.00000 -0.00000 0.00006 0.00006 3.06608 D55 -2.48519 -0.00000 -0.00000 0.00001 0.00001 -2.48518 D56 0.51966 -0.00000 -0.00000 0.00003 0.00003 0.51969 D57 1.22831 -0.00000 -0.00000 0.00004 0.00004 1.22836 D58 -2.05003 0.00000 -0.00000 0.00006 0.00006 -2.04996 D59 -0.20679 -0.00000 -0.00000 0.00005 0.00005 -0.20675 D60 -2.55868 0.00000 0.00000 0.00004 0.00004 -2.55865 D61 2.32188 -0.00000 -0.00000 0.00002 0.00002 2.32189 D62 -0.03001 -0.00000 -0.00000 0.00000 0.00000 -0.03000 D63 3.13389 -0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21011 0.00000 -0.00000 0.00002 0.00002 -0.21010 D65 -0.02292 0.00000 0.00000 -0.00001 -0.00001 -0.02294 D66 2.91626 0.00000 0.00000 0.00000 0.00000 2.91626 D67 -2.83403 0.00000 0.00000 0.00002 0.00002 -2.83401 D68 0.50738 -0.00000 -0.00000 0.00000 0.00000 0.50738 D69 0.50584 0.00000 0.00000 0.00001 0.00001 0.50585 D70 -2.43593 0.00000 -0.00000 -0.00001 -0.00001 -2.43594 D71 -0.27010 -0.00000 -0.00000 -0.00001 -0.00001 -0.27012 D72 2.65667 -0.00000 0.00000 0.00001 0.00001 2.65668 D73 2.74735 0.00000 0.00000 0.00002 0.00002 2.74736 D74 -0.25196 0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11175 -0.00000 -0.00000 0.00004 0.00004 -0.11171 D76 3.01658 -0.00000 -0.00000 0.00002 0.00002 3.01660 D77 1.20788 0.00000 -0.00000 0.00002 0.00002 1.20790 D78 -1.94697 0.00000 -0.00000 0.00000 0.00000 -1.94697 D79 -2.72917 -0.00000 -0.00000 0.00003 0.00002 -2.72915 D80 0.39916 -0.00000 -0.00000 0.00001 0.00000 0.39916 D81 0.00798 0.00000 0.00000 0.00004 0.00004 0.00802 D82 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D83 -3.13312 0.00000 -0.00000 0.00011 0.00010 -3.13301 D84 0.00277 0.00000 -0.00000 0.00006 0.00006 0.00284 D85 -3.06503 0.00000 -0.00000 0.00076 0.00076 -3.06428 D86 0.07790 0.00000 -0.00000 0.00075 0.00075 0.07864 D87 0.08250 0.00000 -0.00000 0.00080 0.00080 0.08330 D88 -3.05775 0.00000 -0.00000 0.00079 0.00079 -3.05696 D89 -3.13571 -0.00000 -0.00000 0.00004 0.00004 -3.13566 D90 0.01117 -0.00000 -0.00000 0.00009 0.00009 0.01126 D91 0.00455 -0.00000 -0.00000 0.00006 0.00006 0.00461 D92 -3.13175 0.00000 -0.00000 0.00010 0.00010 -3.13165 D93 3.13675 0.00000 0.00000 -0.00002 -0.00002 3.13673 D94 -0.00377 0.00000 0.00000 -0.00004 -0.00004 -0.00381 D95 -0.00353 0.00000 0.00000 -0.00003 -0.00003 -0.00357 D96 3.13913 0.00000 0.00000 -0.00005 -0.00005 3.13908 D97 -0.00232 0.00000 0.00000 -0.00004 -0.00004 -0.00236 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D99 3.13407 -0.00000 -0.00000 -0.00009 -0.00009 3.13398 D100 -0.00500 -0.00000 0.00000 -0.00005 -0.00005 -0.00505 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00002 0.00002 -3.14107 D103 3.13810 -0.00000 -0.00000 -0.00004 -0.00004 3.13806 D104 -0.00201 0.00000 0.00000 -0.00002 -0.00002 -0.00203 D105 0.00198 -0.00000 -0.00000 0.00002 0.00002 0.00200 D106 -3.14074 0.00000 -0.00000 0.00002 0.00002 -3.14072 D107 -3.14109 -0.00000 -0.00000 0.00001 0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00001 0.00001 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14083 D111 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D112 0.00036 0.00000 -0.00000 0.00001 0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002727 0.000006 NO RMS Displacement 0.000473 0.000004 NO Predicted change in Energy=-2.323424D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649303 5.299975 7.297961 2 9 0 -1.111989 7.919402 3.844057 3 9 0 3.888180 9.620392 3.884557 4 8 0 3.115705 5.624262 4.903843 5 1 0 3.256931 5.387592 3.965542 6 7 0 5.254219 7.458707 0.949410 7 7 0 4.347629 6.054548 2.457067 8 7 0 4.950346 7.089233 3.081297 9 7 0 2.054707 7.542592 8.479370 10 7 0 -0.391252 9.414459 15.445992 11 6 0 4.553122 6.322032 1.180028 12 6 0 5.482395 7.915600 2.169081 13 6 0 4.939598 7.173708 4.533761 14 6 0 3.540188 6.926773 5.063302 15 6 0 2.419466 8.004997 4.927816 16 6 0 1.063698 7.508383 4.596325 17 6 0 0.116973 8.358739 4.155846 18 6 0 0.345048 9.790095 4.256722 19 6 0 1.632556 10.179429 4.202774 20 6 0 2.658222 9.344019 4.365636 21 6 0 3.076250 7.577487 6.296746 22 6 0 2.297355 6.917386 7.365197 23 6 0 1.011218 5.521785 8.873247 24 6 0 1.324737 6.764760 9.351546 25 6 0 0.953766 7.318429 10.667659 26 6 0 0.292369 6.537557 11.625162 27 6 0 -0.056762 7.071762 12.855078 28 6 0 0.257782 8.405301 13.143932 29 6 0 0.921367 9.195137 12.198913 30 6 0 1.264825 8.650195 10.970728 31 6 0 -0.101767 8.964261 14.419067 32 1 0 4.184227 5.675330 0.397176 33 1 0 6.010894 8.818971 2.437053 34 1 0 0.834842 6.457610 4.724312 35 1 0 -0.486770 10.425950 4.554734 36 1 0 3.703460 8.371682 6.689398 37 1 0 0.448258 4.732568 9.349559 38 1 0 0.049795 5.501510 11.415778 39 1 0 -0.568143 6.463980 13.592838 40 1 0 1.162626 10.226747 12.429390 41 1 0 1.778215 9.252499 10.230901 42 1 0 5.326294 8.148526 4.819786 43 1 0 5.585118 6.391631 4.942410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139609 0.000000 3 F 5.943896 5.281733 0.000000 4 O 2.826181 4.925872 4.195797 0.000000 5 H 3.700968 5.050969 4.280377 0.977940 0.000000 6 N 7.613123 7.008554 3.892817 4.855509 4.168420 7 N 5.593264 5.933705 3.868341 2.772994 1.977359 8 N 5.646112 6.166271 2.860103 2.972158 2.558345 9 N 2.566985 5.626373 5.365741 4.194055 5.144318 10 N 9.353249 11.720049 12.329750 11.738877 12.701403 11 C 6.848786 6.460815 4.316920 4.052141 3.211289 12 C 6.916610 6.803783 2.896670 4.281398 3.817170 13 C 4.688040 6.136241 2.741023 2.421637 2.518819 14 C 3.348973 4.910665 2.960763 1.379184 1.911647 15 C 3.678027 3.695002 2.419713 2.480569 2.911723 16 C 3.538196 2.338474 3.597901 2.802714 3.115432 17 C 4.645101 1.341856 3.985896 4.126652 4.327040 18 C 5.577759 2.406812 3.566664 5.044747 5.286387 19 C 5.778368 3.573364 2.345554 4.841567 5.065232 20 C 5.096150 4.063997 1.349302 3.786232 4.021424 21 C 2.868043 4.865587 3.263640 2.399338 3.203561 22 C 1.743706 5.002609 4.685277 2.898298 3.849509 23 C 1.714025 5.962326 7.068417 4.493945 5.398779 24 C 2.543256 6.132150 6.679359 4.928525 5.885491 25 C 3.989085 7.154723 7.740820 6.384807 7.345140 26 C 4.700804 8.026663 9.074729 7.347208 8.293421 27 C 6.077124 9.112107 10.125627 8.682277 9.635395 28 C 6.764227 9.412760 10.019594 9.154287 10.116537 29 C 6.302501 8.692851 8.838062 8.413341 9.366999 30 C 4.986083 7.548029 7.618208 7.027739 7.980332 31 C 8.197768 10.674414 11.283886 10.585235 11.547710 32 H 7.361220 6.705726 5.273802 4.631889 3.698095 33 H 7.418574 7.316034 2.691367 4.967226 4.657784 34 H 2.937198 2.588791 4.475629 2.434961 2.754485 35 H 6.193846 2.679318 4.498694 6.012978 6.304562 36 H 3.745036 5.611513 3.075798 3.328961 4.064921 37 H 2.444078 6.549873 8.098774 5.260683 6.107810 38 H 4.422156 8.032864 9.403067 7.198623 8.112011 39 H 6.774766 9.871816 11.138782 9.474941 10.415116 40 H 7.130323 9.176364 8.989465 9.035001 9.971974 41 H 4.923536 7.135980 6.698013 6.582593 7.508584 42 H 5.270281 6.515830 2.260357 3.356438 3.554540 43 H 4.714974 6.956416 3.797835 2.586183 2.717135 6 7 8 9 10 6 N 0.000000 7 N 2.250910 0.000000 8 N 2.184901 1.350372 0.000000 9 N 8.181944 6.613615 6.142430 0.000000 10 N 15.679515 14.228780 13.668395 7.617114 0.000000 11 C 1.355268 1.320834 2.088350 7.811033 15.411932 12 C 1.322275 2.198668 1.340931 7.190822 14.595296 13 C 3.609402 2.432202 1.454958 4.901683 12.349725 14 C 4.488314 2.864472 2.437885 3.775633 11.377392 15 C 4.915483 3.691432 3.263987 3.600055 10.978103 16 C 5.555441 4.180223 4.192497 4.007655 11.111493 17 C 6.122302 5.108189 5.111536 4.807678 11.350782 18 C 6.361890 5.763135 5.466722 5.079858 11.219760 19 C 5.577019 5.237724 4.670626 5.041863 11.449495 20 C 4.686598 4.161413 3.462286 4.531244 11.492543 21 C 5.775090 4.321908 3.753630 2.410107 9.955237 22 C 7.085083 5.388679 5.041795 1.300439 8.874865 23 C 9.194668 7.251403 7.177765 2.308174 7.766647 24 C 9.301520 7.561489 7.250265 1.377886 6.863512 25 C 10.628167 8.973825 8.577766 2.459864 5.388402 26 C 11.808478 10.036554 9.746729 3.743253 4.831422 27 C 13.042284 11.338078 10.981722 4.881271 3.508981 28 C 13.212372 11.681694 11.180734 5.072608 2.595983 29 C 12.179495 10.793801 10.188151 4.224969 3.509216 30 C 10.851807 9.419315 8.846626 2.838585 4.832668 31 C 14.573432 13.090188 12.553271 6.477000 1.158039 32 H 2.151809 2.100870 3.128989 8.564075 16.167343 33 H 2.153127 3.226280 2.128804 7.334177 14.511188 34 H 5.897709 4.200302 4.476139 4.094595 11.189311 35 H 7.400124 6.846954 6.547284 5.493235 10.938544 36 H 6.015467 4.867925 4.027132 2.570948 9.722756 37 H 10.054432 8.028648 8.069311 3.351737 7.732488 38 H 11.851645 9.951670 9.797950 4.099778 5.634564 39 H 13.955130 12.179403 11.888531 5.847248 3.488666 40 H 12.497724 11.269371 10.563033 4.858308 3.489160 41 H 10.072059 8.789840 8.115354 2.463350 5.650663 42 H 3.932029 3.305295 2.070213 4.946007 12.132979 43 H 4.146347 2.796773 2.086462 5.128216 12.457115 11 12 13 14 15 11 C 0.000000 12 C 2.093139 0.000000 13 C 3.481700 2.537074 0.000000 14 C 4.058517 3.623046 1.516489 0.000000 15 C 4.629338 4.123123 2.682794 1.561070 0.000000 16 C 5.025395 5.057887 3.890825 2.586376 1.481425 17 C 5.716912 5.738585 4.980445 3.820001 2.454088 18 C 6.261102 5.853573 5.294537 4.365559 2.817828 19 C 5.704928 4.907351 4.481120 3.867730 2.423441 20 C 4.782379 3.852427 3.153283 2.666023 1.471744 21 C 5.471574 4.789726 2.596771 1.469711 1.577371 22 C 6.610541 6.175802 3.881260 2.615998 2.671823 23 C 8.507121 8.406403 6.082118 4.783865 4.869901 24 C 8.797282 8.378446 6.037011 4.829442 4.722923 25 C 10.196240 9.648363 7.316591 6.184803 5.963677 26 C 11.282788 10.874412 8.502317 7.331973 7.178605 27 C 12.574574 12.065855 9.706612 8.583172 8.357279 28 C 12.881186 12.164857 9.877817 8.846288 8.505156 29 C 11.952414 11.092237 8.887458 7.932253 7.518616 30 C 10.587306 9.787569 7.557679 6.560880 6.185973 31 C 14.280109 13.503507 11.240139 10.244293 9.867150 32 H 1.080355 3.137467 4.463973 4.873770 5.391515 33 H 3.152763 1.080370 2.872412 4.072098 4.445763 34 H 5.138671 5.500426 4.171106 2.766573 2.224153 35 H 7.323339 6.901024 6.326372 5.359036 3.800844 36 H 5.939373 4.879128 2.758614 2.181423 2.210490 37 H 9.279954 9.329174 7.023049 5.722462 5.843481 38 H 11.212662 10.992833 8.606310 7.387027 7.346866 39 H 13.428528 13.008399 10.625714 9.478689 9.294254 40 H 12.381050 11.369949 9.269710 8.414385 7.923978 41 H 9.909896 8.972246 6.839088 5.934444 5.485451 42 H 4.145083 2.665494 1.087022 2.177649 2.912373 43 H 3.901971 3.166131 1.093314 2.117246 3.553100 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416195 1.452919 0.000000 19 C 2.759161 2.369410 1.346168 0.000000 20 C 2.442394 2.733631 2.358309 1.332825 0.000000 21 C 2.635635 3.735121 4.064086 3.638553 2.650390 22 C 3.088339 4.139022 4.661178 4.591710 3.875067 23 C 4.716077 5.576905 6.322544 6.625181 6.135198 24 C 4.820087 5.567294 6.005803 6.185836 5.769753 25 C 6.075299 6.647269 6.897810 7.102169 6.835472 26 C 7.137367 7.690134 8.054545 8.375630 8.134753 27 C 8.345841 8.795632 9.026767 9.347392 9.198093 28 C 8.632238 8.989310 8.994875 9.218559 9.148868 29 C 7.788757 8.126349 7.985269 8.087821 8.024902 30 C 6.478981 6.917017 6.871917 6.948308 6.786029 31 C 9.998207 10.283395 10.205631 10.433463 10.432316 32 H 5.543522 6.153929 6.823979 6.424991 5.615751 33 H 5.554714 6.156652 6.029601 4.913091 3.903270 34 H 1.082995 2.110162 3.400588 3.841912 3.432888 35 H 3.304222 2.190200 1.088597 2.162450 3.331262 36 H 3.477726 4.391121 4.382777 3.706735 2.727239 37 H 5.538695 6.342991 7.178177 7.586847 7.140652 38 H 7.180562 7.802236 8.350522 8.741595 8.442349 39 H 9.202767 9.649680 9.952891 10.335421 10.190452 40 H 8.291935 8.546015 8.225059 8.240162 8.248645 41 H 5.941458 6.361197 6.167154 6.100715 5.931620 42 H 4.316183 5.255666 5.274903 4.260160 2.958727 43 H 4.670134 5.864198 6.283157 5.524239 4.197140 21 22 23 24 25 21 C 0.000000 22 C 1.477836 0.000000 23 C 3.889554 2.424060 0.000000 24 C 3.613879 2.216948 1.368229 0.000000 25 C 4.865894 3.587802 2.539911 1.475237 0.000000 26 C 6.101104 4.723509 3.020194 2.507337 1.401435 27 C 7.285824 5.975323 4.404314 3.778562 2.422150 28 C 7.450704 6.306150 5.207790 4.267547 2.792420 29 C 6.488134 5.517816 4.955970 3.765228 2.422358 30 C 5.126214 4.131416 3.775009 2.486002 1.400788 31 C 8.831480 7.726743 6.621593 5.705479 4.230363 32 H 6.296884 7.325047 9.051815 9.462784 10.891211 33 H 5.005062 6.457012 8.791632 8.601748 9.775942 34 H 2.958138 3.053623 4.256823 4.663221 6.006540 35 H 4.882976 5.287729 6.704056 6.300419 7.007117 36 H 1.085501 2.132795 4.487681 3.915042 4.949416 37 H 4.931488 3.482856 1.080121 2.213148 2.946117 38 H 6.298698 4.843907 2.718309 2.735385 2.162878 39 H 8.231310 6.870238 5.065239 4.654248 3.406312 40 H 6.949090 6.155122 5.899639 4.635166 3.406704 41 H 4.468572 3.732897 4.043480 2.677266 2.147347 42 H 2.751398 4.143585 6.476897 6.201944 7.348855 43 H 3.087864 4.117730 6.093331 6.142520 7.422052 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407556 1.400250 0.000000 29 C 2.790620 2.428170 1.399016 0.000000 30 C 2.416028 2.790845 2.407680 1.386854 0.000000 31 C 3.721577 2.455532 1.437943 2.455441 3.722533 32 H 11.914599 13.233871 13.614312 12.740341 11.365418 33 H 11.060187 12.182136 12.161689 11.015385 9.766129 34 H 6.922601 8.202530 8.661206 7.960603 6.634005 35 H 8.106641 8.962768 8.855038 7.869640 6.883776 36 H 6.273860 7.337892 7.316750 6.226786 4.935007 37 H 2.908721 4.244471 5.284176 5.315748 4.317728 38 H 1.084471 2.132752 3.385525 3.875025 3.404201 39 H 2.148870 1.084066 2.156941 3.408942 3.874889 40 H 3.874823 3.409112 2.155685 1.084226 2.150269 41 H 3.394497 3.874152 3.393407 2.147219 1.083367 42 H 8.616772 9.731527 9.749213 8.657383 7.387915 43 H 8.526058 9.741853 9.985006 9.070119 7.752849 31 32 33 34 35 31 C 0.000000 32 H 15.026651 0.000000 33 H 13.451929 4.168968 0.000000 34 H 10.057276 5.527608 6.131810 0.000000 35 H 9.979471 7.853145 7.020441 4.186065 0.000000 36 H 8.635895 6.862472 4.858679 3.969156 5.131747 37 H 6.626437 9.746355 9.768539 4.951578 7.501949 38 H 4.586214 11.770018 11.276424 6.804861 8.462384 39 H 2.674241 14.047508 13.163634 8.978817 9.868696 40 H 2.674206 13.214373 11.195282 8.583825 8.048006 41 H 4.599799 10.737187 8.879616 6.246909 6.223023 42 H 11.057824 5.194276 2.568188 4.800151 6.248890 43 H 11.347516 4.809859 3.514268 4.755738 7.300264 36 37 38 39 40 36 H 0.000000 37 H 5.560211 0.000000 38 H 6.627655 2.240380 0.000000 39 H 8.339269 4.694281 2.459225 0.000000 40 H 6.545579 6.338903 4.959200 4.302045 0.000000 41 H 4.126094 4.793258 4.296660 4.958211 2.482229 42 H 2.485727 7.482169 8.851849 10.702734 8.919709 43 H 3.242408 6.968701 8.563679 10.615920 9.503758 41 42 43 41 H 0.000000 42 H 6.564129 0.000000 43 H 7.116545 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278228 0.0637806 0.0619106 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4433731405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000573 0.000420 -0.000278 Rot= 1.000000 -0.000008 0.000004 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2331 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2797 1246. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000699 -0.000001711 -0.000001242 2 9 0.000002678 0.000002218 0.000001060 3 9 0.000001958 0.000001880 -0.000001043 4 8 0.000001337 0.000001792 -0.000002169 5 1 0.000000352 0.000001016 -0.000000666 6 7 -0.000000400 0.000001282 0.000002651 7 7 0.000000859 0.000003809 -0.000003902 8 7 0.000001203 0.000002472 0.000005669 9 7 0.000003642 -0.000001857 0.000000621 10 7 -0.000000265 -0.000002464 -0.000000862 11 6 -0.000000675 -0.000001603 -0.000002623 12 6 0.000000083 0.000003774 0.000000005 13 6 0.000001018 0.000001368 -0.000001688 14 6 -0.000001348 -0.000001553 -0.000000322 15 6 0.000002617 0.000001805 0.000002005 16 6 -0.000000106 0.000001571 -0.000000377 17 6 -0.000003582 0.000000491 -0.000001826 18 6 0.000000768 0.000001486 -0.000000872 19 6 -0.000001266 0.000002968 0.000000653 20 6 -0.000001251 0.000000081 0.000005009 21 6 0.000000653 0.000002323 -0.000003725 22 6 -0.000002170 0.000000238 0.000002431 23 6 0.000001545 -0.000002328 -0.000002980 24 6 -0.000001979 0.000001325 -0.000001321 25 6 -0.000000561 -0.000001848 0.000000134 26 6 -0.000001088 -0.000001587 -0.000001318 27 6 0.000000025 -0.000004835 -0.000000685 28 6 -0.000000499 0.000000027 -0.000000119 29 6 0.000000579 -0.000002280 -0.000001304 30 6 0.000000962 -0.000002245 0.000000397 31 6 -0.000001947 -0.000005132 0.000005038 32 1 -0.000000215 0.000002388 -0.000001070 33 1 0.000000840 0.000002782 0.000001540 34 1 -0.000000158 0.000000401 -0.000000734 35 1 0.000000647 -0.000000098 0.000001565 36 1 -0.000000167 -0.000000443 0.000001647 37 1 -0.000000179 0.000000043 -0.000000766 38 1 -0.000000586 -0.000001687 -0.000001003 39 1 -0.000000720 -0.000002592 -0.000000117 40 1 -0.000000691 -0.000002008 0.000001359 41 1 -0.000000833 -0.000001738 0.000000110 42 1 -0.000000355 0.000000323 0.000000705 43 1 -0.000000021 0.000000148 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005669 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003420 RMS 0.000000946 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= 8.89D-10 DEPred=-2.32D-10 R=-3.83D+00 Trust test=-3.83D+00 RLast= 1.62D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00033 0.00182 0.00266 0.00279 0.00725 Eigenvalues --- 0.00926 0.01004 0.01489 0.01502 0.01670 Eigenvalues --- 0.01746 0.01823 0.01873 0.01909 0.01984 Eigenvalues --- 0.02079 0.02095 0.02115 0.02149 0.02159 Eigenvalues --- 0.02175 0.02180 0.02208 0.02225 0.02311 Eigenvalues --- 0.02485 0.02505 0.02576 0.02782 0.03235 Eigenvalues --- 0.03360 0.03653 0.03751 0.04986 0.05243 Eigenvalues --- 0.05493 0.05638 0.06045 0.06524 0.07161 Eigenvalues --- 0.07575 0.08071 0.08913 0.10023 0.11385 Eigenvalues --- 0.12234 0.12958 0.13836 0.14281 0.14620 Eigenvalues --- 0.15023 0.15207 0.15822 0.15961 0.15983 Eigenvalues --- 0.16172 0.17135 0.17561 0.18553 0.20435 Eigenvalues --- 0.20894 0.21672 0.22169 0.22501 0.22706 Eigenvalues --- 0.22952 0.23733 0.23908 0.24323 0.24546 Eigenvalues --- 0.25101 0.26133 0.26638 0.27698 0.28385 Eigenvalues --- 0.29040 0.29447 0.30268 0.31074 0.31576 Eigenvalues --- 0.32725 0.33170 0.34212 0.34468 0.34673 Eigenvalues --- 0.34949 0.35117 0.35170 0.35390 0.35418 Eigenvalues --- 0.35492 0.35558 0.35781 0.35828 0.35923 Eigenvalues --- 0.36148 0.36655 0.37212 0.39936 0.42191 Eigenvalues --- 0.42599 0.43574 0.44267 0.45176 0.45904 Eigenvalues --- 0.46071 0.47035 0.48098 0.48657 0.49117 Eigenvalues --- 0.50169 0.51431 0.52019 0.52874 0.53040 Eigenvalues --- 0.54576 0.55219 0.55865 0.59352 0.60697 Eigenvalues --- 0.63138 0.68408 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.00889281D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34334 0.65666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032317 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00001 2.53574 R4 2.54981 0.00000 0.00001 0.00000 0.00001 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60628 -0.00000 -0.00000 -0.00000 -0.00001 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53399 R12 2.74947 -0.00000 -0.00001 -0.00000 -0.00001 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95000 0.00000 0.00001 0.00000 0.00002 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98080 -0.00000 -0.00001 -0.00000 -0.00001 2.98079 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78779 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00001 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55368 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87029 0.00000 0.00001 0.00000 0.00001 1.87030 A3 1.79478 0.00000 0.00001 0.00000 0.00001 1.79478 A4 1.79500 0.00000 0.00001 0.00000 0.00001 1.79501 A5 1.91221 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 0.00000 -0.00000 -0.00000 -0.00001 2.09746 A7 2.27348 0.00000 0.00001 0.00000 0.00001 2.27349 A8 1.94956 -0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99858 -0.00000 -0.00001 -0.00000 -0.00001 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21696 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92405 -0.00000 -0.00001 -0.00000 -0.00001 1.92404 A16 1.88821 0.00000 0.00000 0.00000 0.00001 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 -0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00205 0.00000 0.00001 0.00000 0.00001 2.00206 A24 2.11732 0.00000 -0.00000 0.00000 -0.00000 2.11732 A25 2.10861 -0.00000 0.00000 -0.00000 0.00000 2.10861 A26 2.03186 -0.00000 -0.00001 -0.00001 -0.00002 2.03184 A27 2.14730 0.00000 0.00000 0.00000 0.00001 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07647 0.00000 0.00001 0.00001 0.00002 2.07649 A30 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10661 A31 2.10007 0.00000 0.00000 0.00000 0.00001 2.10008 A32 2.08542 -0.00000 -0.00000 0.00000 0.00000 2.08542 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00001 2.09760 A34 2.10963 0.00000 -0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01781 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06519 -0.00000 -0.00001 -0.00000 -0.00001 2.06518 A39 2.18079 0.00000 0.00000 -0.00000 0.00000 2.18079 A40 2.15296 -0.00000 -0.00000 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2.08747 -0.00000 -0.00001 -0.00000 -0.00001 2.08747 A60 2.07912 0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00001 2.10130 A63 2.07526 -0.00000 -0.00001 -0.00000 -0.00001 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10224 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09384 -0.00000 -0.00000 -0.00000 -0.00001 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 -0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10619 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00001 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14165 0.00000 0.00003 0.00001 0.00004 3.14169 A77 3.14165 -0.00000 -0.00001 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0.00018 0.00000 0.00002 0.00001 0.00003 0.00021 D20 -0.82711 -0.00000 -0.00006 -0.00003 -0.00009 -0.82720 D21 -2.98045 0.00000 -0.00006 -0.00003 -0.00009 -2.98055 D22 1.22578 -0.00000 -0.00007 -0.00003 -0.00010 1.22568 D23 2.30641 -0.00000 -0.00009 -0.00004 -0.00013 2.30628 D24 0.15307 0.00000 -0.00009 -0.00004 -0.00013 0.15294 D25 -1.92388 -0.00000 -0.00010 -0.00004 -0.00014 -1.92402 D26 -0.00558 -0.00000 -0.00003 -0.00001 -0.00004 -0.00562 D27 -3.13534 -0.00000 -0.00004 -0.00001 -0.00005 -3.13539 D28 -0.00162 0.00000 0.00004 0.00000 0.00004 -0.00157 D29 -3.13793 0.00000 0.00001 0.00000 0.00001 -3.13792 D30 1.20810 -0.00000 -0.00000 -0.00000 -0.00001 1.20809 D31 -1.29143 -0.00000 -0.00000 -0.00000 -0.00000 -1.29143 D32 -2.59555 0.00000 0.00001 -0.00000 0.00001 -2.59554 D33 -2.96605 -0.00000 -0.00000 -0.00000 -0.00000 -2.96605 D34 0.81761 -0.00000 0.00000 -0.00000 -0.00000 0.81761 D35 -0.48651 0.00000 0.00001 0.00000 0.00001 -0.48650 D36 -0.86381 -0.00000 0.00000 -0.00000 -0.00000 -0.86381 D37 2.91985 -0.00000 0.00000 -0.00000 0.00000 2.91985 D38 1.61573 0.00000 0.00001 0.00000 0.00001 1.61575 D39 -0.03980 0.00000 -0.00002 -0.00001 -0.00003 -0.03983 D40 -2.56006 0.00000 0.00000 0.00000 0.00000 -2.56006 D41 2.45087 -0.00000 -0.00002 -0.00001 -0.00003 2.45084 D42 -0.06940 -0.00000 -0.00000 -0.00000 -0.00000 -0.06940 D43 0.07406 0.00000 0.00001 0.00001 0.00002 0.07408 D44 2.66965 -0.00000 -0.00001 0.00000 -0.00001 2.66964 D45 -2.39757 0.00000 -0.00000 0.00001 0.00001 -2.39756 D46 0.19802 -0.00000 -0.00001 -0.00000 -0.00002 0.19800 D47 -2.86963 0.00000 0.00004 0.00002 0.00005 -2.86957 D48 0.28709 -0.00000 0.00003 0.00001 0.00003 0.28713 D49 -0.28059 0.00000 0.00002 0.00001 0.00003 -0.28055 D50 2.87614 0.00000 0.00001 -0.00000 0.00001 2.87615 D51 2.30006 0.00000 0.00004 0.00002 0.00006 2.30012 D52 -0.82640 -0.00000 0.00003 0.00001 0.00004 -0.82637 D53 0.06122 0.00000 -0.00003 -0.00002 -0.00004 0.06117 D54 3.06608 -0.00000 -0.00004 -0.00002 -0.00006 3.06602 D55 -2.48518 0.00000 -0.00000 -0.00000 -0.00001 -2.48519 D56 0.51969 -0.00000 -0.00002 -0.00000 -0.00002 0.51966 D57 1.22836 0.00000 -0.00003 -0.00002 -0.00004 1.22831 D58 -2.04996 -0.00000 -0.00004 -0.00002 -0.00006 -2.05002 D59 -0.20675 -0.00000 -0.00003 -0.00001 -0.00005 -0.20679 D60 -2.55865 -0.00000 -0.00002 -0.00001 -0.00004 -2.55868 D61 2.32189 -0.00000 -0.00001 -0.00000 -0.00001 2.32188 D62 -0.03000 -0.00000 -0.00000 -0.00000 -0.00001 -0.03001 D63 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D64 -0.21010 -0.00000 -0.00001 -0.00000 -0.00002 -0.21011 D65 -0.02294 0.00000 0.00001 0.00001 0.00002 -0.02292 D66 2.91626 0.00000 -0.00000 0.00000 0.00000 2.91627 D67 -2.83401 -0.00000 -0.00001 -0.00000 -0.00002 -2.83403 D68 0.50738 0.00000 -0.00000 0.00000 -0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 0.00000 -0.00000 0.50585 D70 -2.43594 0.00000 0.00001 0.00001 0.00001 -2.43593 D71 -0.27012 0.00000 0.00001 0.00000 0.00001 -0.27011 D72 2.65668 -0.00000 -0.00000 -0.00000 -0.00001 2.65667 D73 2.74736 -0.00000 -0.00001 -0.00000 -0.00001 2.74735 D74 -0.25196 -0.00000 0.00000 0.00000 0.00000 -0.25196 D75 -0.11171 -0.00000 -0.00003 -0.00005 -0.00007 -0.11179 D76 3.01660 -0.00000 -0.00001 -0.00005 -0.00006 3.01654 D77 1.20790 0.00000 -0.00001 -0.00004 -0.00005 1.20785 D78 -1.94697 0.00000 -0.00000 -0.00004 -0.00004 -1.94701 D79 -2.72915 -0.00000 -0.00002 -0.00004 -0.00005 -2.72920 D80 0.39916 -0.00000 -0.00000 -0.00004 -0.00004 0.39912 D81 0.00802 -0.00000 -0.00003 -0.00000 -0.00003 0.00799 D82 -3.13932 -0.00000 -0.00000 0.00000 0.00000 -3.13932 D83 -3.13301 -0.00000 -0.00007 -0.00000 -0.00007 -3.13308 D84 0.00284 0.00000 -0.00004 0.00000 -0.00004 0.00280 D85 -3.06428 0.00000 -0.00050 0.00002 -0.00048 -3.06475 D86 0.07864 0.00000 -0.00049 0.00002 -0.00047 0.07817 D87 0.08330 -0.00000 -0.00053 0.00001 -0.00051 0.08279 D88 -3.05696 -0.00000 -0.00052 0.00001 -0.00051 -3.05747 D89 -3.13566 -0.00000 -0.00003 -0.00000 -0.00003 -3.13570 D90 0.01126 0.00000 -0.00006 -0.00000 -0.00006 0.01120 D91 0.00461 -0.00000 -0.00004 -0.00000 -0.00004 0.00457 D92 -3.13165 -0.00000 -0.00007 0.00000 -0.00007 -3.13172 D93 3.13673 -0.00000 0.00001 0.00000 0.00002 3.13675 D94 -0.00381 0.00000 0.00002 0.00001 0.00003 -0.00378 D95 -0.00357 -0.00000 0.00002 0.00000 0.00002 -0.00354 D96 3.13908 0.00000 0.00003 0.00000 0.00004 3.13912 D97 -0.00236 0.00000 0.00003 0.00000 0.00003 -0.00233 D98 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13398 0.00000 0.00006 -0.00000 0.00006 3.13403 D100 -0.00505 -0.00000 0.00003 -0.00000 0.00003 -0.00502 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14107 -0.00000 -0.00001 0.00000 -0.00001 -3.14108 D103 3.13806 0.00000 0.00002 -0.00000 0.00002 3.13808 D104 -0.00203 0.00000 0.00001 0.00000 0.00001 -0.00202 D105 0.00200 -0.00000 -0.00001 -0.00000 -0.00002 0.00199 D106 -3.14072 -0.00000 -0.00001 -0.00000 -0.00002 -3.14073 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00001 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14083 -0.00000 -0.00001 -0.00000 -0.00001 3.14082 D111 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14015 D112 0.00037 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001839 0.000006 NO RMS Displacement 0.000323 0.000004 NO Predicted change in Energy=-8.405226D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649339 5.299964 7.297977 2 9 0 -1.111979 7.919068 3.843884 3 9 0 3.888049 9.620474 3.884605 4 8 0 3.115812 5.624279 4.903868 5 1 0 3.257115 5.387584 3.965584 6 7 0 5.254101 7.458832 0.949428 7 7 0 4.347797 6.054543 2.457126 8 7 0 4.950359 7.089339 3.081329 9 7 0 2.054729 7.542582 8.479392 10 7 0 -0.391094 9.414531 15.446027 11 6 0 4.553207 6.322038 1.180079 12 6 0 5.482234 7.915787 2.169084 13 6 0 4.939607 7.173834 4.533788 14 6 0 3.540210 6.926815 5.063322 15 6 0 2.419417 8.004975 4.927818 16 6 0 1.063700 7.508249 4.596279 17 6 0 0.116930 8.358514 4.155718 18 6 0 0.344884 9.789891 4.256567 19 6 0 1.632362 10.179333 4.202689 20 6 0 2.658086 9.344009 4.365631 21 6 0 3.076217 7.577519 6.296749 22 6 0 2.297364 6.917387 7.365214 23 6 0 1.011260 5.521767 8.873266 24 6 0 1.324751 6.764751 9.351563 25 6 0 0.953780 7.318426 10.667676 26 6 0 0.291869 6.537740 11.624975 27 6 0 -0.057214 7.071950 12.854903 28 6 0 0.257866 8.405320 13.143966 29 6 0 0.921940 9.194977 12.199138 30 6 0 1.265361 8.650023 10.970948 31 6 0 -0.101644 8.964287 14.419113 32 1 0 4.184393 5.675263 0.397246 33 1 0 6.010584 8.819255 2.437028 34 1 0 0.834919 6.457461 4.724277 35 1 0 -0.487005 10.425678 4.554523 36 1 0 3.703377 8.371752 6.689404 37 1 0 0.448350 4.732526 9.349598 38 1 0 0.048825 5.501838 11.415418 39 1 0 -0.568991 6.464312 13.592508 40 1 0 1.163599 10.226459 12.429770 41 1 0 1.779118 9.252190 10.231265 42 1 0 5.326238 8.148679 4.819806 43 1 0 5.585174 6.391800 4.942448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943883 5.281734 0.000000 4 O 2.826214 4.925834 4.195809 0.000000 5 H 3.701009 5.050961 4.280420 0.977940 0.000000 6 N 7.613087 7.008328 3.892821 4.855456 4.168359 7 N 5.593291 5.933692 3.868452 2.772987 1.977338 8 N 5.646124 6.166188 2.860140 2.972138 2.558310 9 N 2.566986 5.626518 5.365703 4.194062 5.144338 10 N 9.353275 11.720316 12.329638 11.738889 12.701429 11 C 6.848778 6.460704 4.317011 4.052107 3.211245 12 C 6.916586 6.803573 2.896618 4.281355 3.817116 13 C 4.688070 6.136206 2.741033 2.421633 2.518794 14 C 3.348988 4.910647 2.960771 1.379180 1.911650 15 C 3.678011 3.695003 2.419713 2.480575 2.911764 16 C 3.538173 2.338471 3.597905 2.802698 3.115456 17 C 4.645084 1.341853 3.985898 4.126628 4.327047 18 C 5.577743 2.406810 3.566662 5.044736 5.286404 19 C 5.778351 3.573366 2.345554 4.841569 5.065264 20 C 5.096128 4.063996 1.349306 3.786238 4.021464 21 C 2.868047 4.865612 3.263614 2.399339 3.203571 22 C 1.743707 5.002674 4.685253 2.898311 3.849532 23 C 1.714024 5.962372 7.068385 4.493971 5.398816 24 C 2.543260 6.132260 6.679317 4.928546 5.885523 25 C 3.989093 7.154877 7.740763 6.384826 7.345171 26 C 4.700822 8.026471 9.074640 7.347269 8.293481 27 C 6.077144 9.112002 10.125528 8.682327 9.635448 28 C 6.764246 9.412993 10.019511 9.154303 10.116567 29 C 6.302509 8.693390 8.838004 8.413319 9.367001 30 C 4.986086 7.548581 7.618171 7.027714 7.980333 31 C 8.197791 10.674676 11.283798 10.585252 11.547742 32 H 7.361211 6.705634 5.273915 4.631857 3.698059 33 H 7.418538 7.315770 2.691206 4.967180 4.657729 34 H 2.937177 2.588783 4.475634 2.434937 2.754503 35 H 6.193823 2.679308 4.498693 6.012966 6.304576 36 H 3.745039 5.611555 3.075761 3.328960 4.064923 37 H 2.444076 6.549928 8.098747 5.260712 6.107852 38 H 4.422184 8.032346 9.402975 7.198728 8.112102 39 H 6.774793 9.871515 11.138669 9.475015 10.415186 40 H 7.130329 9.177131 8.989421 9.034954 9.971959 41 H 4.923527 7.136826 6.698008 6.582526 7.508556 42 H 5.270304 6.515810 2.260347 3.356433 3.554520 43 H 4.715021 6.956381 3.797841 2.586179 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181892 6.613630 6.142409 0.000000 10 N 15.679425 14.228779 13.668335 7.617102 0.000000 11 C 1.355269 1.320832 2.088357 7.811024 15.411908 12 C 1.322275 2.198669 1.340932 7.190762 14.595185 13 C 3.609399 2.432195 1.454954 4.901662 12.349659 14 C 4.488272 2.864491 2.437874 3.775627 11.377366 15 C 4.915413 3.691497 3.263982 3.600067 10.978094 16 C 5.555305 4.180254 4.192454 4.007728 11.111588 17 C 6.122111 5.108202 5.111472 4.807803 11.350963 18 C 6.361715 5.763169 5.466678 5.079981 11.219919 19 C 5.576901 5.237792 4.670612 5.041927 11.449539 20 C 4.686537 4.161502 3.462294 4.531248 11.492504 21 C 5.775041 4.321929 3.753618 2.410102 9.955208 22 C 7.085038 5.388701 5.041787 1.300436 8.874857 23 C 9.194625 7.251426 7.177766 2.308173 7.766685 24 C 9.301473 7.561511 7.250256 1.377886 6.863524 25 C 10.628114 8.973844 8.577749 2.459862 5.388412 26 C 11.808449 10.036607 9.746778 3.743271 4.831439 27 C 13.042242 11.338121 10.981749 4.881279 3.509001 28 C 13.212303 11.681705 11.180696 5.072601 2.595986 29 C 12.179401 10.793777 10.188048 4.224942 3.509209 30 C 10.851721 9.419293 8.846526 2.838552 4.832665 31 C 14.573360 13.090197 12.553227 6.476996 1.158039 32 H 2.151813 2.100871 3.128996 8.564078 16.167344 33 H 2.153130 3.226282 2.128805 7.334088 14.511027 34 H 5.897575 4.200312 4.476091 4.094669 11.189428 35 H 7.399945 6.846985 6.547242 5.493382 10.938760 36 H 6.015437 4.867947 4.027126 2.570919 9.722681 37 H 10.054394 8.028672 8.069314 3.351735 7.732548 38 H 11.851652 9.951765 9.798072 4.099821 5.634581 39 H 13.955104 12.179468 11.888598 5.847267 3.488692 40 H 12.497608 11.269322 10.562879 4.858271 3.489141 41 H 10.071948 8.789783 8.115188 2.463287 5.650657 42 H 3.932037 3.305300 2.070214 4.945978 12.132883 43 H 4.146368 2.796724 2.086459 5.128189 12.457041 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058509 3.623001 1.516488 0.000000 15 C 4.629350 4.123034 2.682799 1.561079 0.000000 16 C 5.025353 5.057746 3.890809 2.586368 1.481426 17 C 5.716836 5.738397 4.980423 3.819994 2.454093 18 C 6.261052 5.853394 5.294534 4.365566 2.817834 19 C 5.704931 4.907209 4.481129 3.867744 2.423448 20 C 4.782420 3.852330 3.153296 2.666035 1.471743 21 C 5.471567 4.789672 2.596770 1.469709 1.577364 22 C 6.610534 6.175756 3.881261 2.616001 2.671824 23 C 8.507112 8.406367 6.082131 4.783872 4.869887 24 C 8.797276 8.378398 6.037010 4.829444 4.722919 25 C 10.196233 9.648305 7.316577 6.184801 5.963674 26 C 11.282792 10.874410 8.502413 7.332012 7.178521 27 C 12.574572 12.065830 9.706676 8.583196 8.357207 28 C 12.881173 12.164773 9.877775 8.846274 8.505156 29 C 11.952387 11.092096 8.887310 7.932198 7.518686 30 C 10.587283 9.787437 7.557529 6.560825 6.186061 31 C 14.280096 13.503417 11.240089 10.244277 9.867153 32 H 1.080355 3.137475 4.463971 4.873768 5.391547 33 H 3.152771 1.080371 2.872421 4.072039 4.445623 34 H 5.138613 5.500296 4.171084 2.766558 2.224155 35 H 7.323283 6.900847 6.326376 5.359047 3.800847 36 H 5.939377 4.879091 2.758614 2.181423 2.210489 37 H 9.279948 9.329143 7.023062 5.722470 5.843472 38 H 11.212687 10.992896 8.606518 7.387114 7.346724 39 H 13.428535 13.008410 10.625840 9.478737 9.294142 40 H 12.381014 11.369762 9.269482 8.414302 7.924100 41 H 9.909861 8.972057 6.838823 5.934345 5.485625 42 H 4.145095 2.665502 1.087021 2.177647 2.912374 43 H 3.901954 3.166177 1.093314 2.117245 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635644 3.735150 4.064125 3.638577 2.650384 22 C 3.088373 4.139083 4.661238 4.591741 3.875063 23 C 4.716088 5.576937 6.322567 6.625178 6.135173 24 C 4.820131 5.567380 6.005879 6.185862 5.769737 25 C 6.075358 6.647383 6.897913 7.102205 6.835452 26 C 7.137240 7.689970 8.054361 8.375467 8.134630 27 C 8.345758 8.795533 9.026641 9.347261 9.197980 28 C 8.632327 8.989475 8.995025 9.218611 9.148845 29 C 7.789007 8.126766 7.985697 8.088069 8.024977 30 C 6.479253 6.917459 6.872371 6.948583 6.786126 31 C 9.998307 10.283580 10.205799 10.433524 10.432296 32 H 5.543504 6.153877 6.823954 6.425022 5.615816 33 H 5.554526 6.156406 6.029347 4.912861 3.903091 34 H 1.082996 2.110160 3.400585 3.841914 3.432889 35 H 3.304213 2.190194 1.088596 2.162450 3.331259 36 H 3.477744 4.391166 4.382840 3.706777 2.727239 37 H 5.538712 6.343029 7.178203 7.586848 7.140632 38 H 7.180272 7.801825 8.350101 8.741281 8.442157 39 H 9.202588 9.649430 9.952609 10.335184 10.190286 40 H 8.292299 8.546618 8.225699 8.240559 8.248790 41 H 5.941904 6.361902 6.167914 6.101218 5.931836 42 H 4.316172 5.255657 5.274912 4.260176 2.958736 43 H 4.670119 5.864179 6.283160 5.524253 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865888 3.587799 2.539920 1.475239 0.000000 26 C 6.101126 4.723528 3.020203 2.507346 1.401435 27 C 7.285834 5.975334 4.404331 3.778570 2.422152 28 C 7.450687 6.306146 5.207817 4.267556 2.792427 29 C 6.488088 5.517793 4.955994 3.765228 2.422361 30 C 5.126169 4.131389 3.775027 2.485998 1.400788 31 C 8.831463 7.726742 6.621625 5.705491 4.230374 32 H 6.296885 7.325047 9.051809 9.462786 10.891215 33 H 5.004984 6.456944 8.791578 8.601675 9.775854 34 H 2.958144 3.053657 4.256845 4.663275 6.006611 35 H 4.883023 5.287797 6.704080 6.300510 7.007247 36 H 1.085502 2.132784 4.487668 3.915023 4.949386 37 H 4.931486 3.482851 1.080120 2.213147 2.946128 38 H 6.298756 4.843951 2.718310 2.735404 2.162881 39 H 8.231335 6.870259 5.065257 4.654260 3.406316 40 H 6.949025 6.155088 5.899666 4.635165 3.406708 41 H 4.468491 3.732846 4.043492 2.677252 2.147343 42 H 2.751396 4.143581 6.476901 6.201934 7.348829 43 H 3.087867 4.117734 6.093356 6.142524 7.422040 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416026 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914592 13.233864 13.614319 12.740355 11.365435 33 H 11.060172 12.182092 12.161564 11.015184 9.765940 34 H 6.922499 8.202473 8.661311 7.960849 6.634268 35 H 8.106417 8.962617 8.855236 7.870190 6.884347 36 H 6.273903 7.337909 7.316697 6.226658 4.934874 37 H 2.908716 4.244487 5.284216 5.315791 4.317762 38 H 1.084470 2.132748 3.385525 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616864 9.731582 9.749149 8.657201 7.387734 43 H 8.526228 9.741976 9.984958 9.069902 7.752624 31 32 33 34 35 31 C 0.000000 32 H 15.026661 0.000000 33 H 13.451793 4.168977 0.000000 34 H 10.057394 5.527568 6.131647 0.000000 35 H 9.979694 7.853111 7.020189 4.186054 0.000000 36 H 8.635838 6.862483 4.858618 3.969167 5.131825 37 H 6.626483 9.746351 9.768491 4.951608 7.501973 38 H 4.586216 11.770008 11.276494 6.804596 8.461866 39 H 2.674240 14.047498 13.163636 8.978671 9.868349 40 H 2.674211 13.214394 11.195016 8.584171 8.048831 41 H 4.599807 10.737210 8.879351 6.247315 6.223969 42 H 11.057750 5.194288 2.568196 4.800134 6.248911 43 H 11.347457 4.809830 3.514348 4.755716 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627772 2.240329 0.000000 39 H 8.339323 4.694290 2.459222 0.000000 40 H 6.545396 6.338955 4.959201 4.302043 0.000000 41 H 4.125861 4.793292 4.296658 4.958209 2.482234 42 H 2.485727 7.482173 8.852059 10.702856 8.919433 43 H 3.242410 6.968724 8.564026 10.616146 9.503417 41 42 43 41 H 0.000000 42 H 6.563817 0.000000 43 H 7.116142 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278184 0.0637801 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422410714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000319 -0.000244 0.000160 Rot= 1.000000 0.000005 -0.000003 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2438 1709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000000458 -0.000001226 2 9 0.000000798 0.000001671 -0.000000026 3 9 0.000000817 0.000001450 0.000000639 4 8 0.000000283 0.000000631 -0.000000369 5 1 0.000000164 0.000001339 -0.000001156 6 7 0.000000310 0.000002251 0.000000625 7 7 0.000000578 0.000002009 -0.000000923 8 7 0.000000277 0.000001846 0.000000885 9 7 0.000000148 -0.000000673 0.000000395 10 7 -0.000000539 -0.000003590 0.000000695 11 6 0.000000348 0.000002362 -0.000001017 12 6 0.000000430 0.000001996 -0.000000081 13 6 0.000000532 0.000000826 -0.000000243 14 6 -0.000000053 0.000000801 -0.000000052 15 6 0.000000487 0.000000792 0.000000327 16 6 0.000000458 0.000000949 0.000000038 17 6 -0.000000871 0.000001342 -0.000000059 18 6 0.000000398 0.000001374 0.000000674 19 6 -0.000000101 0.000001229 0.000000983 20 6 -0.000000131 0.000001030 0.000001475 21 6 -0.000000025 0.000000430 -0.000000681 22 6 -0.000000160 -0.000000302 -0.000000032 23 6 -0.000000001 -0.000001023 -0.000001093 24 6 -0.000000320 -0.000000848 -0.000000609 25 6 -0.000000348 -0.000001769 -0.000000147 26 6 -0.000000591 -0.000001930 -0.000000387 27 6 -0.000000365 -0.000002913 -0.000000506 28 6 -0.000000516 -0.000002287 0.000000626 29 6 -0.000000193 -0.000002419 0.000000355 30 6 -0.000000158 -0.000001379 0.000000516 31 6 -0.000000687 -0.000003404 0.000000057 32 1 0.000000401 0.000002681 -0.000000635 33 1 0.000000381 0.000001907 0.000000942 34 1 0.000000062 0.000000907 -0.000000495 35 1 0.000000264 0.000000864 0.000001018 36 1 0.000000067 -0.000000001 0.000000570 37 1 -0.000000260 -0.000000724 -0.000001295 38 1 -0.000000436 -0.000001896 -0.000001108 39 1 -0.000000514 -0.000002775 -0.000000670 40 1 -0.000000404 -0.000002306 0.000001097 41 1 -0.000000339 -0.000001501 0.000000668 42 1 0.000000011 0.000000702 0.000000460 43 1 0.000000057 0.000000808 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000149 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 94 102 120 122 123 124 131 132 134 136 137 156 157 164 165 167 173 174 175 182 184 185 DE= -8.94D-10 DEPred=-8.41D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.07D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00007 0.00101 0.00147 0.00234 0.00608 Eigenvalues --- 0.00719 0.00956 0.01166 0.01433 0.01504 Eigenvalues --- 0.01777 0.01820 0.01846 0.01952 0.01986 Eigenvalues --- 0.02018 0.02092 0.02100 0.02118 0.02152 Eigenvalues --- 0.02159 0.02190 0.02206 0.02246 0.02321 Eigenvalues --- 0.02437 0.02484 0.02541 0.02827 0.03155 Eigenvalues --- 0.03245 0.03524 0.04057 0.04819 0.05159 Eigenvalues --- 0.05474 0.05648 0.05839 0.06779 0.07090 Eigenvalues --- 0.07470 0.08031 0.08854 0.10014 0.11019 Eigenvalues --- 0.12162 0.12297 0.13698 0.14011 0.14772 Eigenvalues --- 0.15101 0.15255 0.15905 0.15925 0.15978 Eigenvalues --- 0.16183 0.17143 0.17561 0.18767 0.20010 Eigenvalues --- 0.20111 0.21396 0.21795 0.22226 0.22522 Eigenvalues --- 0.23336 0.23481 0.23597 0.24247 0.24497 Eigenvalues --- 0.24803 0.25113 0.26122 0.27303 0.27861 Eigenvalues --- 0.28741 0.29734 0.30394 0.30777 0.31852 Eigenvalues --- 0.32106 0.33043 0.34004 0.34387 0.34652 Eigenvalues --- 0.34717 0.35024 0.35176 0.35395 0.35473 Eigenvalues --- 0.35511 0.35588 0.35747 0.35803 0.36027 Eigenvalues --- 0.36129 0.36516 0.37192 0.38229 0.40849 Eigenvalues --- 0.42548 0.43701 0.44462 0.45685 0.46133 Eigenvalues --- 0.46360 0.47672 0.48382 0.48908 0.49752 Eigenvalues --- 0.51022 0.51690 0.52041 0.52789 0.53815 Eigenvalues --- 0.55145 0.55402 0.57748 0.59734 0.62266 Eigenvalues --- 0.64283 0.73452 1.29578 Eigenvalue 1 is 6.66D-05 Eigenvector: D87 D88 D85 D86 D75 1 0.48593 0.47726 0.46337 0.45470 -0.12488 D77 D79 D76 D78 D80 1 -0.10946 -0.10834 -0.10194 -0.08652 -0.08540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.35392588D-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: 0.42340 0.57660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022238 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00001 -0.00001 3.29512 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53574 -0.00000 0.00000 -0.00000 0.00000 2.53574 R4 2.54982 0.00000 -0.00000 0.00001 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00001 0.00001 1.84804 R6 2.60627 0.00000 0.00000 -0.00001 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00001 2.56108 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53399 0.00000 -0.00000 0.00001 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60382 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06607 R21 2.95001 0.00000 -0.00001 0.00002 0.00002 2.95003 R22 2.77735 0.00000 0.00000 -0.00001 -0.00000 2.77734 R23 2.79949 0.00000 -0.00000 -0.00001 -0.00001 2.79948 R24 2.78119 0.00000 0.00000 -0.00001 -0.00001 2.78118 R25 2.98079 -0.00000 0.00001 -0.00001 -0.00000 2.98079 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74562 -0.00000 0.00000 -0.00001 -0.00001 2.74561 R29 2.54389 -0.00000 -0.00000 0.00001 0.00001 2.54390 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 -0.00000 -0.00000 2.79270 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 -0.00000 -0.00000 2.78779 R37 2.64833 0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64710 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00001 0.00001 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00001 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00001 0.00001 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00001 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00001 0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00001 -0.00000 2.09746 A7 2.27349 0.00000 -0.00001 0.00001 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 0.00000 1.97950 A22 2.00568 0.00000 -0.00000 -0.00001 -0.00001 2.00567 A23 2.00206 0.00000 -0.00000 -0.00000 -0.00000 2.00205 A24 2.11732 0.00000 0.00000 0.00001 0.00001 2.11732 A25 2.10861 0.00000 -0.00000 0.00001 0.00001 2.10861 A26 2.03184 0.00000 0.00001 -0.00002 -0.00001 2.03183 A27 2.14731 0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94764 -0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 -0.00000 -0.00001 0.00002 0.00001 2.07650 A30 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A31 2.10008 0.00000 -0.00000 -0.00000 -0.00000 2.10007 A32 2.08542 -0.00000 -0.00000 0.00001 0.00001 2.08542 A33 2.09760 -0.00000 0.00000 -0.00001 -0.00000 2.09759 A34 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00001 0.00001 2.01783 A38 2.06518 -0.00000 0.00000 -0.00001 -0.00000 2.06517 A39 2.18079 0.00000 -0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 0.00000 0.00000 -0.00002 -0.00001 2.15294 A41 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00001 -0.00001 2.12883 A43 2.08531 -0.00000 -0.00001 0.00002 0.00001 2.08532 A44 2.18386 0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03210 -0.00000 -0.00000 0.00000 -0.00000 2.03210 A46 2.12829 -0.00000 -0.00000 0.00002 0.00001 2.12830 A47 1.93502 0.00000 -0.00000 -0.00000 -0.00001 1.93501 A48 1.94959 -0.00000 0.00001 -0.00001 -0.00000 1.94958 A49 1.99285 0.00000 -0.00000 0.00000 0.00000 1.99285 A50 2.19238 0.00000 -0.00000 0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09990 0.00000 0.00000 0.00001 0.00001 2.09990 A54 2.25114 -0.00000 0.00000 -0.00001 -0.00001 2.25113 A55 1.99649 -0.00000 0.00000 -0.00000 0.00000 1.99649 A56 2.07837 0.00000 0.00000 0.00000 0.00001 2.07837 A57 2.20832 -0.00000 -0.00001 -0.00000 -0.00001 2.20831 A58 2.11660 0.00000 -0.00001 0.00000 -0.00000 2.11659 A59 2.08747 -0.00000 0.00000 -0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 0.00000 2.07526 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08710 A65 2.10225 0.00000 -0.00000 0.00001 0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00001 -0.00000 2.09383 A67 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09226 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00001 -0.00000 2.09338 A72 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 0.00000 -0.00000 0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 -0.00002 0.00003 0.00001 3.14169 A77 3.14164 0.00000 0.00001 -0.00003 -0.00002 3.14162 D1 0.00857 0.00000 -0.00001 0.00001 -0.00000 0.00857 D2 3.13760 0.00000 -0.00002 0.00004 0.00002 3.13762 D3 -0.00895 0.00000 -0.00000 -0.00000 -0.00001 -0.00896 D4 3.13217 -0.00000 -0.00003 -0.00001 -0.00004 3.13213 D5 -0.89829 -0.00000 -0.00004 0.00004 0.00000 -0.89829 D6 1.64392 0.00000 -0.00004 0.00004 0.00000 1.64393 D7 2.86346 -0.00000 -0.00003 0.00003 -0.00001 2.86345 D8 -0.00672 -0.00000 -0.00000 0.00001 0.00001 -0.00671 D9 3.13458 0.00000 0.00001 -0.00000 0.00000 3.13458 D10 0.00549 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D11 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D12 -0.00131 -0.00000 -0.00001 0.00001 0.00000 -0.00131 D13 3.13371 0.00000 0.00001 -0.00002 -0.00001 3.13371 D14 0.00507 0.00000 0.00000 -0.00001 -0.00001 0.00507 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00281 0.00000 0.00001 -0.00001 -0.00000 -0.00281 D17 3.13436 0.00000 0.00000 0.00000 0.00001 3.13437 D18 -3.13696 -0.00000 -0.00001 0.00002 0.00001 -3.13695 D19 0.00021 -0.00000 -0.00002 0.00003 0.00002 0.00022 D20 -0.82720 -0.00000 0.00005 -0.00006 -0.00001 -0.82721 D21 -2.98055 -0.00000 0.00005 -0.00007 -0.00002 -2.98056 D22 1.22568 -0.00000 0.00006 -0.00007 -0.00001 1.22567 D23 2.30628 -0.00000 0.00008 -0.00010 -0.00002 2.30626 D24 0.15294 0.00000 0.00007 -0.00010 -0.00003 0.15291 D25 -1.92402 0.00000 0.00008 -0.00011 -0.00003 -1.92405 D26 -0.00562 -0.00000 0.00002 -0.00001 0.00001 -0.00561 D27 -3.13539 -0.00000 0.00003 -0.00004 -0.00001 -3.13540 D28 -0.00157 0.00000 -0.00002 0.00001 -0.00001 -0.00159 D29 -3.13792 0.00000 -0.00001 0.00001 0.00000 -3.13791 D30 1.20809 0.00000 0.00000 -0.00001 -0.00000 1.20809 D31 -1.29143 -0.00000 0.00000 0.00000 0.00000 -1.29143 D32 -2.59554 0.00000 -0.00000 0.00000 0.00000 -2.59554 D33 -2.96605 0.00000 0.00000 -0.00000 0.00000 -2.96605 D34 0.81761 -0.00000 0.00000 0.00001 0.00001 0.81761 D35 -0.48650 0.00000 -0.00001 0.00001 0.00000 -0.48649 D36 -0.86381 -0.00000 0.00000 0.00000 0.00000 -0.86380 D37 2.91985 -0.00000 -0.00000 0.00001 0.00001 2.91986 D38 1.61575 -0.00000 -0.00001 0.00001 0.00000 1.61575 D39 -0.03983 0.00000 0.00002 -0.00004 -0.00002 -0.03985 D40 -2.56006 0.00000 -0.00000 -0.00001 -0.00001 -2.56007 D41 2.45084 0.00000 0.00002 -0.00004 -0.00002 2.45081 D42 -0.06940 0.00000 0.00000 -0.00001 -0.00001 -0.06941 D43 0.07408 -0.00000 -0.00001 0.00004 0.00003 0.07411 D44 2.66964 -0.00000 0.00000 0.00001 0.00001 2.66966 D45 -2.39756 -0.00000 -0.00000 0.00003 0.00003 -2.39753 D46 0.19800 -0.00000 0.00001 0.00000 0.00001 0.19801 D47 -2.86957 0.00000 -0.00003 0.00006 0.00003 -2.86954 D48 0.28713 0.00000 -0.00002 0.00005 0.00003 0.28716 D49 -0.28055 0.00000 -0.00002 0.00003 0.00002 -0.28054 D50 2.87615 0.00000 -0.00001 0.00003 0.00002 2.87617 D51 2.30012 0.00000 -0.00003 0.00007 0.00003 2.30015 D52 -0.82637 0.00000 -0.00002 0.00006 0.00004 -0.82633 D53 0.06117 0.00000 0.00003 -0.00007 -0.00005 0.06113 D54 3.06602 -0.00000 0.00003 -0.00006 -0.00002 3.06600 D55 -2.48519 -0.00000 0.00000 -0.00004 -0.00003 -2.48522 D56 0.51966 -0.00000 0.00001 -0.00002 -0.00001 0.51966 D57 1.22831 0.00000 0.00003 -0.00008 -0.00006 1.22826 D58 -2.05002 -0.00000 0.00003 -0.00006 -0.00003 -2.05005 D59 -0.20679 -0.00000 0.00003 -0.00004 -0.00001 -0.20681 D60 -2.55868 0.00000 0.00002 -0.00003 -0.00001 -2.55870 D61 2.32188 -0.00000 0.00001 0.00000 0.00001 2.32189 D62 -0.03001 -0.00000 0.00000 0.00001 0.00001 -0.03000 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D64 -0.21011 -0.00000 0.00001 -0.00002 -0.00001 -0.21012 D65 -0.02292 -0.00000 -0.00001 0.00000 -0.00001 -0.02293 D66 2.91627 -0.00000 -0.00000 -0.00001 -0.00001 2.91626 D67 -2.83403 -0.00000 0.00001 -0.00002 -0.00001 -2.83404 D68 0.50738 0.00000 0.00000 -0.00002 -0.00002 0.50736 D69 0.50585 -0.00000 0.00000 -0.00001 -0.00001 0.50584 D70 -2.43593 -0.00000 -0.00001 -0.00001 -0.00002 -2.43595 D71 -0.27011 0.00000 -0.00000 0.00002 0.00002 -0.27009 D72 2.65667 -0.00000 0.00001 0.00002 0.00003 2.65670 D73 2.74735 -0.00000 0.00001 0.00001 0.00002 2.74737 D74 -0.25196 0.00000 -0.00000 -0.00001 -0.00001 -0.25197 D75 -0.11179 -0.00000 0.00004 -0.00015 -0.00011 -0.11190 D76 3.01654 -0.00000 0.00004 -0.00012 -0.00009 3.01645 D77 1.20785 0.00000 0.00003 -0.00013 -0.00010 1.20775 D78 -1.94701 0.00000 0.00002 -0.00009 -0.00007 -1.94708 D79 -2.72920 -0.00000 0.00003 -0.00013 -0.00010 -2.72930 D80 0.39912 0.00000 0.00002 -0.00009 -0.00007 0.39905 D81 0.00799 -0.00000 0.00002 -0.00000 0.00001 0.00800 D82 -3.13932 -0.00000 -0.00000 -0.00001 -0.00001 -3.13932 D83 -3.13308 0.00000 0.00004 0.00001 0.00005 -3.13303 D84 0.00280 0.00000 0.00002 0.00001 0.00003 0.00283 D85 -3.06475 0.00000 0.00028 0.00013 0.00041 -3.06435 D86 0.07817 0.00000 0.00027 0.00013 0.00040 0.07857 D87 0.08279 0.00000 0.00030 0.00013 0.00043 0.08322 D88 -3.05747 0.00000 0.00029 0.00013 0.00042 -3.05705 D89 -3.13570 0.00000 0.00002 0.00000 0.00002 -3.13567 D90 0.01120 0.00000 0.00003 0.00001 0.00005 0.01125 D91 0.00457 -0.00000 0.00002 0.00000 0.00003 0.00460 D92 -3.13172 -0.00000 0.00004 0.00001 0.00005 -3.13167 D93 3.13675 -0.00000 -0.00001 -0.00000 -0.00001 3.13673 D94 -0.00378 0.00000 -0.00002 -0.00000 -0.00002 -0.00380 D95 -0.00354 -0.00000 -0.00001 -0.00001 -0.00002 -0.00356 D96 3.13912 0.00000 -0.00002 -0.00000 -0.00002 3.13909 D97 -0.00233 0.00000 -0.00002 -0.00000 -0.00002 -0.00235 D98 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13403 0.00000 -0.00003 -0.00001 -0.00004 3.13399 D100 -0.00502 0.00000 -0.00002 -0.00001 -0.00003 -0.00504 D101 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 0.00001 0.00000 0.00001 -3.14107 D103 3.13808 0.00000 -0.00001 -0.00000 -0.00002 3.13807 D104 -0.00202 -0.00000 -0.00001 0.00000 -0.00001 -0.00203 D105 0.00199 0.00000 0.00001 0.00000 0.00001 0.00200 D106 -3.14073 -0.00000 0.00001 0.00000 0.00001 -3.14072 D107 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 0.00001 -0.00000 0.00000 3.14082 D111 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001265 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-4.785466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649104 5.300061 7.297892 2 9 0 -1.111930 7.919216 3.843700 3 9 0 3.888153 9.620476 3.884693 4 8 0 3.115717 5.624296 4.903869 5 1 0 3.257033 5.387593 3.965586 6 7 0 5.254164 7.458757 0.949480 7 7 0 4.347794 6.054492 2.457160 8 7 0 4.950375 7.089270 3.081376 9 7 0 2.054718 7.542587 8.479406 10 7 0 -0.391001 9.414443 15.446112 11 6 0 4.553238 6.321983 1.180116 12 6 0 5.482289 7.915705 2.169138 13 6 0 4.939590 7.173767 4.533834 14 6 0 3.540169 6.926810 5.063334 15 6 0 2.419412 8.005015 4.927802 16 6 0 1.063699 7.508330 4.596206 17 6 0 0.116979 8.358624 4.155588 18 6 0 0.344970 9.789992 4.256434 19 6 0 1.632464 10.179403 4.202632 20 6 0 2.658148 9.344039 4.365630 21 6 0 3.076165 7.577530 6.296746 22 6 0 2.297283 6.917416 7.365197 23 6 0 1.011061 5.521853 8.873199 24 6 0 1.324683 6.764782 9.351551 25 6 0 0.953770 7.318426 10.667691 26 6 0 0.292231 6.537603 11.625135 27 6 0 -0.056830 7.071787 12.855080 28 6 0 0.257918 8.405265 13.144021 29 6 0 0.921640 9.195052 12.199052 30 6 0 1.265032 8.650124 10.970842 31 6 0 -0.101563 8.964209 14.419191 32 1 0 4.184421 5.675217 0.397277 33 1 0 6.010666 8.819156 2.437089 34 1 0 0.834869 6.457554 4.724209 35 1 0 -0.486923 10.425807 4.554324 36 1 0 3.703340 8.371745 6.689414 37 1 0 0.448048 4.732661 9.349491 38 1 0 0.049485 5.501610 11.415683 39 1 0 -0.568321 6.464047 13.592801 40 1 0 1.163050 10.226614 12.429594 41 1 0 1.778520 9.252389 10.231053 42 1 0 5.326261 8.148594 4.819861 43 1 0 5.585110 6.391701 4.942509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139526 0.000000 3 F 5.943841 5.281742 0.000000 4 O 2.826204 4.925812 4.195812 0.000000 5 H 3.700995 5.050922 4.280439 0.977943 0.000000 6 N 7.613065 7.008258 3.892877 4.855450 4.168351 7 N 5.593280 5.933656 3.868509 2.772989 1.977337 8 N 5.646120 6.166157 2.860182 2.972137 2.558308 9 N 2.566986 5.626658 5.365678 4.194047 5.144330 10 N 9.353270 11.720555 12.329640 11.738875 12.701424 11 C 6.848759 6.460647 4.317075 4.052107 3.211242 12 C 6.916576 6.803521 2.896661 4.281352 3.817112 13 C 4.688079 6.136194 2.741038 2.421631 2.518794 14 C 3.348983 4.910642 2.960764 1.379178 1.911650 15 C 3.677972 3.694999 2.419709 2.480573 2.911764 16 C 3.538115 2.338473 3.597910 2.802681 3.115433 17 C 4.645028 1.341854 3.985901 4.126609 4.327016 18 C 5.577697 2.406805 3.566661 5.044723 5.286381 19 C 5.778312 3.573371 2.345552 4.841568 5.065260 20 C 5.096085 4.063991 1.349307 3.786233 4.021463 21 C 2.868041 4.865627 3.263579 2.399332 3.203567 22 C 1.743704 5.002728 4.685222 2.898298 3.849524 23 C 1.714025 5.962408 7.068350 4.493958 5.398804 24 C 2.543259 6.132392 6.679289 4.928528 5.885511 25 C 3.989088 7.155063 7.740742 6.384805 7.345158 26 C 4.700814 8.026909 9.074646 7.347219 8.293448 27 C 6.077134 9.112428 10.125539 8.682283 9.635419 28 C 6.764238 9.413220 10.019506 9.154284 10.116556 29 C 6.302501 8.693392 8.837971 8.413321 9.367004 30 C 4.986080 7.548532 7.618127 7.027720 7.980338 31 C 8.197787 10.674918 11.283801 10.585238 11.547736 32 H 7.361186 6.705572 5.273985 4.631856 3.698054 33 H 7.418535 7.315725 2.691233 4.967179 4.657727 34 H 2.937109 2.588780 4.475647 2.434926 2.754489 35 H 6.193791 2.679294 4.498694 6.012961 6.304555 36 H 3.745046 5.611568 3.075703 3.328956 4.064922 37 H 2.444082 6.549916 8.098708 5.260706 6.107845 38 H 4.422172 8.032972 9.402991 7.198650 8.112047 39 H 6.774785 9.872082 11.138696 9.474960 10.415150 40 H 7.130324 9.176992 8.989378 9.034975 9.971976 41 H 4.923523 7.136549 6.697934 6.582557 7.508577 42 H 5.270319 6.515813 2.260339 3.356433 3.554521 43 H 4.715045 6.956366 3.797845 2.586176 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350376 0.000000 9 N 8.181887 6.613628 6.142399 0.000000 10 N 15.679443 14.228785 13.668337 7.617111 0.000000 11 C 1.355266 1.320833 2.088358 7.811025 15.411926 12 C 1.322274 2.198670 1.340935 7.190755 14.595198 13 C 3.609400 2.432195 1.454954 4.901638 12.349642 14 C 4.488266 2.864496 2.437874 3.775619 11.377368 15 C 4.915410 3.691513 3.263994 3.600102 10.978149 16 C 5.555273 4.180244 4.192443 4.007809 11.111700 17 C 6.122054 5.108177 5.111449 4.807926 11.351155 18 C 6.361665 5.763154 5.466664 5.080114 11.220142 19 C 5.576882 5.237802 4.670618 5.042013 11.449691 20 C 4.686540 4.161523 3.462311 4.531282 11.492579 21 C 5.775035 4.321932 3.753620 2.410101 9.955220 22 C 7.085028 5.388698 5.041781 1.300438 8.874864 23 C 9.194610 7.251417 7.177758 2.308172 7.766674 24 C 9.301463 7.561503 7.250243 1.377885 6.863524 25 C 10.628109 8.973836 8.577735 2.459862 5.388415 26 C 11.808426 10.036571 9.746716 3.743256 4.831447 27 C 13.042227 11.338092 10.981698 4.881271 3.509011 28 C 13.212312 11.681705 11.180690 5.072606 2.595989 29 C 12.179422 10.793799 10.188083 4.224958 3.509211 30 C 10.851738 9.419316 8.846564 2.838573 4.832667 31 C 14.573376 13.090203 12.553228 6.477005 1.158038 32 H 2.151812 2.100870 3.128996 8.564083 16.167367 33 H 2.153128 3.226285 2.128809 7.334082 14.511044 34 H 5.897555 4.200311 4.476088 4.094732 11.189511 35 H 7.399888 6.846968 6.547233 5.493557 10.939064 36 H 6.015434 4.867952 4.027131 2.570900 9.722685 37 H 10.054379 8.028666 8.069314 3.351733 7.732521 38 H 11.851603 9.951697 9.797962 4.099788 5.634594 39 H 13.955082 12.179426 11.888522 5.847254 3.488702 40 H 12.497649 11.269367 10.562951 4.858297 3.489137 41 H 10.071981 8.789831 8.115272 2.463326 5.650657 42 H 3.932038 3.305301 2.070215 4.945959 12.132876 43 H 4.146373 2.796716 2.086458 5.128143 12.456988 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481699 2.537082 0.000000 14 C 4.058510 3.622998 1.516488 0.000000 15 C 4.629359 4.123036 2.682813 1.561087 0.000000 16 C 5.025333 5.057723 3.890804 2.586364 1.481422 17 C 5.716794 5.738355 4.980415 3.819990 2.454088 18 C 6.261018 5.853358 5.294536 4.365569 2.817833 19 C 5.704929 4.907197 4.481141 3.867752 2.423452 20 C 4.782435 3.852335 3.153308 2.666036 1.471739 21 C 5.471567 4.789670 2.596774 1.469708 1.577364 22 C 6.610530 6.175749 3.881252 2.615995 2.671832 23 C 8.507101 8.406358 6.082126 4.783866 4.869878 24 C 8.797271 8.378387 6.036987 4.829434 4.722940 25 C 10.196232 9.648297 7.316549 6.184791 5.963710 26 C 11.282779 10.874363 8.502306 7.331973 7.178612 27 C 12.574566 12.065794 9.706582 8.583165 8.357298 28 C 12.881183 12.164777 9.877751 8.846271 8.505205 29 C 11.952405 11.092133 8.887355 7.932218 7.518682 30 C 10.587297 9.787473 7.557585 6.560847 6.186040 31 C 14.280114 13.503428 11.240071 10.244280 9.867210 32 H 1.080355 3.137474 4.463971 4.873770 5.391556 33 H 3.152769 1.080371 2.872429 4.072038 4.445626 34 H 5.138604 5.500283 4.171084 2.766561 2.224155 35 H 7.323242 6.900812 6.326391 5.359061 3.800855 36 H 5.939379 4.879092 2.758622 2.181421 2.210484 37 H 9.279936 9.329139 7.023069 5.722469 5.843450 38 H 11.212655 10.992807 8.606339 7.387043 7.346849 39 H 13.428525 13.008354 10.625708 9.478694 9.294264 40 H 12.381045 11.369832 9.269582 8.414344 7.924066 41 H 9.909884 8.972129 6.838957 5.934395 5.485541 42 H 4.145096 2.665505 1.087020 2.177650 2.912394 43 H 3.901951 3.166188 1.093315 2.117244 3.553117 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416195 1.452916 0.000000 19 C 2.759172 2.369419 1.346171 0.000000 20 C 2.442389 2.733624 2.358303 1.332828 0.000000 21 C 2.635649 3.735163 4.064146 3.638589 2.650377 22 C 3.088401 4.139130 4.661290 4.591771 3.875065 23 C 4.716093 5.576962 6.322595 6.625188 6.135160 24 C 4.820195 5.567487 6.005992 6.185930 5.769758 25 C 6.075448 6.647534 6.898078 7.102310 6.835495 26 C 7.137459 7.690316 8.054723 8.375708 8.134744 27 C 8.345966 8.795869 9.027003 9.347505 9.198097 28 C 8.632434 8.989659 8.995234 9.218752 9.148910 29 C 7.788997 8.126770 7.985717 8.088074 8.024971 30 C 6.479214 6.917419 6.872342 6.948552 6.786098 31 C 9.998422 10.283775 10.206024 10.433678 10.432371 32 H 5.543484 6.153833 6.823918 6.425022 5.615834 33 H 5.554506 6.156369 6.029316 4.912847 3.903095 34 H 1.082995 2.110157 3.400582 3.841922 3.432889 35 H 3.304217 2.190190 1.088597 2.162453 3.331261 36 H 3.477745 4.391176 4.382860 3.706783 2.727225 37 H 5.538689 6.343014 7.178192 7.586830 7.140603 38 H 7.180586 7.802311 8.350591 8.741606 8.442312 39 H 9.202865 9.649872 9.953077 10.335502 10.190444 40 H 8.292219 8.546509 8.225596 8.240478 8.248744 41 H 5.941735 6.361667 6.167670 6.101028 5.931723 42 H 4.316179 5.255663 5.274931 4.260199 2.958757 43 H 4.670112 5.864169 6.283163 5.524265 4.197164 21 22 23 24 25 21 C 0.000000 22 C 1.477835 0.000000 23 C 3.889548 2.424054 0.000000 24 C 3.613874 2.216946 1.368230 0.000000 25 C 4.865887 3.587799 2.539913 1.475236 0.000000 26 C 6.101105 4.723512 3.020202 2.507340 1.401434 27 C 7.285821 5.975323 4.404323 3.778564 2.422151 28 C 7.450695 6.306149 5.207803 4.267553 2.792426 29 C 6.488110 5.517804 4.955974 3.765224 2.422359 30 C 5.126192 4.131404 3.775009 2.485997 1.400787 31 C 8.831475 7.726749 6.621614 5.705492 4.230376 32 H 6.296884 7.325043 9.051795 9.462783 10.891218 33 H 5.004986 6.456941 8.791575 8.601667 9.775848 34 H 2.958146 3.053678 4.256841 4.663325 6.006681 35 H 4.883064 5.287875 6.704133 6.300667 7.007472 36 H 1.085501 2.132779 4.487668 3.915010 4.949373 37 H 4.931484 3.482850 1.080120 2.213144 2.946113 38 H 6.298711 4.843918 2.718320 2.735393 2.162878 39 H 8.231315 6.870246 5.065256 4.654257 3.406316 40 H 6.949063 6.155110 5.899645 4.635165 3.406707 41 H 4.468536 3.732873 4.043472 2.677253 2.147342 42 H 2.751405 4.143578 6.476903 6.201917 7.348807 43 H 3.087871 4.117718 6.093348 6.142481 7.421983 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400256 0.000000 29 C 2.790621 2.428174 1.399020 0.000000 30 C 2.416027 2.790845 2.407684 1.386853 0.000000 31 C 3.721590 2.455545 1.437951 2.455454 3.722545 32 H 11.914599 13.233876 13.614333 12.740363 11.365438 33 H 11.060117 12.182050 12.161572 11.015235 9.765990 34 H 6.922691 8.202650 8.661390 7.960822 6.634217 35 H 8.106885 8.963090 8.855522 7.870240 6.884337 36 H 6.273841 7.337860 7.316693 6.226700 4.934923 37 H 2.908720 4.244475 5.284187 5.315751 4.317726 38 H 1.084471 2.132750 3.385529 3.875026 3.404200 39 H 2.148876 1.084068 2.156942 3.408945 3.874891 40 H 3.874826 3.409116 2.155685 1.084227 2.150273 41 H 3.394493 3.874152 3.393410 2.147219 1.083366 42 H 8.616757 9.731491 9.749134 8.657263 7.387806 43 H 8.526040 9.741806 9.984900 9.069958 7.752700 31 32 33 34 35 31 C 0.000000 32 H 15.026683 0.000000 33 H 13.451809 4.168975 0.000000 34 H 10.057480 5.527558 6.131637 0.000000 35 H 9.979999 7.853063 7.020162 4.186051 0.000000 36 H 8.635841 6.862484 4.858622 3.969167 5.131869 37 H 6.626456 9.746334 9.768494 4.951577 7.501980 38 H 4.586225 11.770009 11.276389 6.804886 8.462488 39 H 2.674246 14.047514 13.163568 8.978914 9.868953 40 H 2.674212 13.214406 11.195110 8.584082 8.048724 41 H 4.599811 10.737209 8.879450 6.247152 6.223696 42 H 11.057741 5.194289 2.568204 4.800143 6.248945 43 H 11.347403 4.809824 3.514365 4.755711 7.300292 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.627665 2.240376 0.000000 39 H 8.339253 4.694292 2.459230 0.000000 40 H 6.545477 6.338909 4.959203 4.302046 0.000000 41 H 4.125975 4.793250 4.296656 4.958211 2.482236 42 H 2.485739 7.482186 8.851878 10.702722 8.919558 43 H 3.242424 6.968738 8.563725 10.615908 9.503558 41 42 43 41 H 0.000000 42 H 6.563979 0.000000 43 H 7.116345 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278165 0.0637799 0.0619107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4403921050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000349 0.000255 -0.000171 Rot= 1.000000 -0.000005 0.000002 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2291 1572. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 -0.000001796 0.000000151 2 9 0.000001181 0.000001301 0.000000090 3 9 0.000000774 0.000000392 0.000000509 4 8 0.000000943 -0.000001014 -0.000003166 5 1 0.000000026 0.000001769 0.000001177 6 7 0.000001891 0.000003193 -0.000001369 7 7 0.000001790 0.000002929 -0.000001110 8 7 -0.000000070 0.000003030 -0.000000735 9 7 0.000000489 -0.000000002 -0.000000029 10 7 -0.000000176 -0.000003650 0.000001743 11 6 -0.000001985 0.000000346 0.000000174 12 6 -0.000000103 0.000001371 0.000002997 13 6 0.000000878 0.000000878 -0.000000934 14 6 -0.000000600 0.000002117 -0.000000430 15 6 0.000002474 -0.000001208 0.000000195 16 6 -0.000001872 0.000002158 -0.000000191 17 6 -0.000001445 0.000001123 -0.000000260 18 6 0.000000989 0.000002161 0.000000817 19 6 -0.000001596 0.000001132 0.000000164 20 6 0.000001221 0.000002783 0.000002169 21 6 0.000001455 0.000000771 0.000000018 22 6 -0.000001783 0.000001042 0.000000110 23 6 0.000000148 -0.000001799 -0.000001950 24 6 -0.000000350 -0.000001454 -0.000000822 25 6 0.000000058 -0.000001511 0.000000086 26 6 -0.000001317 -0.000002643 -0.000000553 27 6 -0.000000201 0.000000063 0.000001743 28 6 -0.000000240 -0.000003630 0.000000739 29 6 -0.000001217 -0.000002107 0.000002888 30 6 0.000000145 -0.000001829 0.000000558 31 6 -0.000000947 -0.000004165 -0.000003773 32 1 0.000000363 0.000002767 -0.000000886 33 1 0.000000079 0.000001985 0.000001232 34 1 0.000000361 0.000000372 -0.000000728 35 1 0.000000829 0.000000504 0.000001124 36 1 0.000000547 0.000000032 0.000000532 37 1 -0.000000168 -0.000000590 -0.000001236 38 1 -0.000000410 -0.000001732 -0.000001089 39 1 -0.000000104 -0.000002716 -0.000001311 40 1 -0.000000433 -0.000002878 0.000000664 41 1 -0.000000228 -0.000001136 0.000000193 42 1 -0.000000274 0.000000674 0.000000597 43 1 -0.000000062 0.000000967 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004165 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003085 RMS 0.000000631 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= 2.76D-10 DEPred=-4.79D-11 R=-5.76D+00 Trust test=-5.76D+00 RLast= 8.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00035 0.00146 0.00224 0.00263 0.00620 Eigenvalues --- 0.00832 0.01003 0.01432 0.01536 0.01655 Eigenvalues --- 0.01757 0.01831 0.01853 0.01980 0.01990 Eigenvalues --- 0.02051 0.02091 0.02102 0.02140 0.02153 Eigenvalues --- 0.02178 0.02206 0.02217 0.02260 0.02303 Eigenvalues --- 0.02476 0.02496 0.02573 0.02778 0.03197 Eigenvalues --- 0.03330 0.03506 0.03814 0.04889 0.05098 Eigenvalues --- 0.05398 0.05619 0.05966 0.06512 0.07131 Eigenvalues --- 0.07454 0.07601 0.08736 0.10025 0.11267 Eigenvalues --- 0.11843 0.12261 0.13572 0.13990 0.14693 Eigenvalues --- 0.15007 0.15150 0.15841 0.15861 0.15986 Eigenvalues --- 0.16156 0.17160 0.17652 0.18502 0.19701 Eigenvalues --- 0.20782 0.21597 0.22152 0.22472 0.22687 Eigenvalues --- 0.23167 0.23320 0.23785 0.24099 0.24338 Eigenvalues --- 0.24851 0.25403 0.26114 0.27251 0.27817 Eigenvalues --- 0.28949 0.29600 0.30322 0.30736 0.31904 Eigenvalues --- 0.32303 0.32912 0.34001 0.34330 0.34445 Eigenvalues --- 0.34807 0.34982 0.35150 0.35352 0.35417 Eigenvalues --- 0.35448 0.35537 0.35621 0.35789 0.35906 Eigenvalues --- 0.35999 0.36838 0.36989 0.39631 0.41643 Eigenvalues --- 0.42831 0.44276 0.44380 0.45504 0.45699 Eigenvalues --- 0.46321 0.46495 0.47709 0.48591 0.49146 Eigenvalues --- 0.50399 0.51286 0.51956 0.52764 0.53874 Eigenvalues --- 0.54676 0.55343 0.56473 0.59400 0.62900 Eigenvalues --- 0.65061 0.71142 1.29187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.03541146D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16039 0.77493 0.06468 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017708 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00000 0.00001 0.00000 0.00001 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56108 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60382 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95003 -0.00000 -0.00001 -0.00000 -0.00001 2.95001 R22 2.77734 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79948 0.00000 0.00001 0.00000 0.00001 2.79949 R24 2.78118 0.00000 0.00001 -0.00000 0.00001 2.78119 R25 2.98079 0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74561 0.00000 0.00000 0.00000 0.00001 2.74562 R29 2.54390 -0.00000 -0.00000 -0.00000 -0.00001 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79270 0.00000 0.00000 0.00000 0.00001 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78779 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00001 0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00001 0.00000 -0.00001 2.71733 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 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1.97950 A22 2.00567 0.00000 0.00001 0.00000 0.00001 2.00568 A23 2.00205 0.00000 0.00000 0.00000 0.00001 2.00206 A24 2.11732 -0.00000 -0.00001 -0.00000 -0.00001 2.11731 A25 2.10861 -0.00000 -0.00001 -0.00000 -0.00001 2.10861 A26 2.03183 0.00000 0.00001 -0.00000 0.00001 2.03184 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14731 A28 1.94764 -0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07650 0.00000 -0.00001 -0.00000 -0.00001 2.07649 A30 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A31 2.10007 0.00000 0.00000 0.00000 0.00000 2.10008 A32 2.08542 -0.00000 -0.00001 -0.00000 -0.00001 2.08542 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01783 0.00000 -0.00001 -0.00000 -0.00001 2.01782 A38 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 A39 2.18079 -0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15294 0.00000 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A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07526 0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.10225 -0.00000 -0.00000 0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 -0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10252 -0.00000 -0.00000 0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 -0.00001 0.00000 -0.00000 3.14169 A77 3.14162 0.00000 0.00002 0.00001 0.00002 3.14164 D1 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D2 3.13762 -0.00000 -0.00002 0.00001 -0.00001 3.13761 D3 -0.00896 0.00000 0.00001 0.00000 0.00001 -0.00895 D4 3.13213 -0.00000 0.00003 -0.00000 0.00003 3.13216 D5 -0.89829 0.00000 -0.00001 -0.00000 -0.00001 -0.89829 D6 1.64393 -0.00000 -0.00001 -0.00000 -0.00001 1.64392 D7 2.86345 0.00000 0.00000 -0.00000 -0.00000 2.86345 D8 -0.00671 -0.00000 -0.00000 -0.00000 -0.00001 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D12 -0.00131 -0.00000 -0.00000 -0.00000 -0.00001 -0.00132 D13 3.13371 -0.00000 0.00001 0.00000 0.00001 3.13371 D14 0.00507 0.00000 0.00001 0.00000 0.00001 0.00507 D15 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D16 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D17 3.13437 -0.00000 -0.00000 0.00000 -0.00000 3.13436 D18 -3.13695 -0.00000 -0.00001 -0.00000 -0.00001 -3.13696 D19 0.00022 -0.00000 -0.00002 -0.00000 -0.00002 0.00020 D20 -0.82721 -0.00000 0.00001 -0.00001 0.00001 -0.82721 D21 -2.98056 0.00000 0.00002 -0.00000 0.00001 -2.98055 D22 1.22567 -0.00000 0.00002 -0.00001 0.00001 1.22568 D23 2.30626 -0.00000 0.00003 -0.00000 0.00002 2.30628 D24 0.15291 0.00000 0.00003 -0.00000 0.00003 0.15294 D25 -1.92405 -0.00000 0.00003 -0.00000 0.00003 -1.92402 D26 -0.00561 -0.00000 -0.00001 -0.00000 -0.00001 -0.00562 D27 -3.13540 0.00000 0.00001 -0.00001 0.00000 -3.13540 D28 -0.00159 0.00000 0.00001 0.00001 0.00001 -0.00157 D29 -3.13791 0.00000 -0.00000 0.00001 0.00000 -3.13791 D30 1.20809 0.00000 0.00000 0.00000 0.00000 1.20809 D31 -1.29143 0.00000 -0.00000 -0.00000 -0.00000 -1.29143 D32 -2.59554 0.00000 -0.00000 0.00000 0.00000 -2.59554 D33 -2.96605 0.00000 -0.00000 -0.00000 -0.00000 -2.96605 D34 0.81761 -0.00000 -0.00001 -0.00000 -0.00001 0.81761 D35 -0.48649 0.00000 -0.00000 0.00000 -0.00000 -0.48650 D36 -0.86380 -0.00000 -0.00000 -0.00000 -0.00000 -0.86381 D37 2.91986 -0.00000 -0.00001 -0.00000 -0.00001 2.91985 D38 1.61575 0.00000 -0.00000 0.00000 -0.00000 1.61575 D39 -0.03985 0.00000 0.00002 0.00000 0.00002 -0.03982 D40 -2.56007 0.00000 0.00001 0.00000 0.00001 -2.56006 D41 2.45081 0.00000 0.00002 0.00000 0.00002 2.45084 D42 -0.06941 0.00000 0.00001 0.00000 0.00001 -0.06940 D43 0.07411 -0.00000 -0.00003 -0.00000 -0.00003 0.07408 D44 2.66966 -0.00000 -0.00001 -0.00000 -0.00002 2.66964 D45 -2.39753 -0.00000 -0.00002 -0.00000 -0.00003 -2.39756 D46 0.19801 -0.00000 -0.00001 -0.00000 -0.00001 0.19800 D47 -2.86954 0.00000 -0.00003 -0.00000 -0.00003 -2.86957 D48 0.28716 0.00000 -0.00003 -0.00000 -0.00003 0.28713 D49 -0.28054 0.00000 -0.00001 -0.00000 -0.00002 -0.28055 D50 2.87617 -0.00000 -0.00002 -0.00000 -0.00002 2.87615 D51 2.30015 -0.00000 -0.00003 -0.00000 -0.00003 2.30012 D52 -0.82633 -0.00000 -0.00003 -0.00000 -0.00004 -0.82637 D53 0.06113 0.00000 0.00004 0.00001 0.00005 0.06118 D54 3.06600 -0.00000 0.00002 0.00000 0.00002 3.06602 D55 -2.48522 0.00000 0.00003 0.00001 0.00004 -2.48518 D56 0.51966 -0.00000 0.00001 -0.00000 0.00001 0.51966 D57 1.22826 0.00000 0.00005 0.00001 0.00006 1.22832 D58 -2.05005 -0.00000 0.00003 0.00000 0.00003 -2.05002 D59 -0.20681 -0.00000 0.00001 -0.00000 0.00001 -0.20679 D60 -2.55870 0.00000 0.00001 0.00000 0.00002 -2.55868 D61 2.32189 -0.00000 -0.00001 -0.00000 -0.00001 2.32188 D62 -0.03000 -0.00000 -0.00001 -0.00000 -0.00001 -0.03001 D63 3.13389 -0.00000 0.00000 -0.00000 0.00000 3.13389 D64 -0.21012 0.00000 0.00001 -0.00000 0.00001 -0.21011 D65 -0.02293 0.00000 0.00000 -0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00001 0.00000 0.00001 2.91627 D67 -2.83404 0.00000 0.00001 0.00000 0.00001 -2.83403 D68 0.50736 0.00000 0.00002 0.00001 0.00002 0.50738 D69 0.50584 0.00000 0.00001 0.00000 0.00001 0.50585 D70 -2.43595 0.00000 0.00002 0.00000 0.00002 -2.43593 D71 -0.27009 -0.00000 -0.00002 -0.00000 -0.00002 -0.27011 D72 2.65670 -0.00000 -0.00002 -0.00001 -0.00003 2.65667 D73 2.74737 -0.00000 -0.00001 -0.00001 -0.00002 2.74735 D74 -0.25197 0.00000 0.00001 0.00000 0.00001 -0.25196 D75 -0.11190 0.00000 0.00010 -0.00000 0.00010 -0.11180 D76 3.01645 -0.00000 0.00008 0.00001 0.00008 3.01654 D77 1.20775 0.00000 0.00008 -0.00000 0.00008 1.20784 D78 -1.94708 0.00000 0.00006 0.00001 0.00007 -1.94701 D79 -2.72930 0.00000 0.00008 -0.00000 0.00008 -2.72922 D80 0.39905 -0.00000 0.00006 0.00000 0.00007 0.39912 D81 0.00800 -0.00000 -0.00001 -0.00000 -0.00001 0.00799 D82 -3.13932 -0.00000 0.00001 -0.00000 0.00000 -3.13932 D83 -3.13303 0.00000 -0.00004 0.00000 -0.00004 -3.13307 D84 0.00283 -0.00000 -0.00002 0.00000 -0.00002 0.00280 D85 -3.06435 -0.00000 -0.00031 0.00000 -0.00031 -3.06466 D86 0.07857 0.00000 -0.00031 0.00000 -0.00030 0.07827 D87 0.08322 -0.00000 -0.00033 0.00000 -0.00032 0.08289 D88 -3.05705 0.00000 -0.00032 0.00000 -0.00032 -3.05737 D89 -3.13567 0.00000 -0.00002 -0.00000 -0.00002 -3.13569 D90 0.01125 0.00000 -0.00004 -0.00000 -0.00004 0.01121 D91 0.00460 -0.00000 -0.00002 -0.00000 -0.00002 0.00457 D92 -3.13167 -0.00000 -0.00004 -0.00000 -0.00004 -3.13171 D93 3.13673 -0.00000 0.00001 -0.00000 0.00001 3.13674 D94 -0.00380 0.00000 0.00001 0.00000 0.00001 -0.00378 D95 -0.00356 -0.00000 0.00001 0.00000 0.00002 -0.00355 D96 3.13909 0.00000 0.00002 0.00000 0.00002 3.13911 D97 -0.00235 0.00000 0.00001 0.00000 0.00002 -0.00233 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13399 0.00000 0.00003 0.00000 0.00003 3.13403 D100 -0.00504 0.00000 0.00002 0.00000 0.00002 -0.00502 D101 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14107 -0.00000 -0.00001 -0.00000 -0.00001 -3.14108 D103 3.13807 -0.00000 0.00001 0.00000 0.00001 3.13808 D104 -0.00203 -0.00000 0.00001 0.00000 0.00001 -0.00202 D105 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D106 -3.14072 -0.00000 -0.00001 -0.00000 -0.00001 -3.14073 D107 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000996 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-2.705416D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649305 5.299968 7.297964 2 9 0 -1.111973 7.919113 3.843897 3 9 0 3.888071 9.620465 3.884613 4 8 0 3.115798 5.624273 4.903859 5 1 0 3.257092 5.387585 3.965571 6 7 0 5.254110 7.458830 0.949427 7 7 0 4.347791 6.054539 2.457114 8 7 0 4.950360 7.089326 3.081325 9 7 0 2.054741 7.542569 8.479397 10 7 0 -0.391101 9.414538 15.446021 11 6 0 4.553206 6.322040 1.180068 12 6 0 5.482245 7.915775 2.169085 13 6 0 4.939608 7.173811 4.533784 14 6 0 3.540209 6.926803 5.063320 15 6 0 2.419427 8.004976 4.927824 16 6 0 1.063703 7.508265 4.596285 17 6 0 0.116940 8.358544 4.155732 18 6 0 0.344909 9.789917 4.256590 19 6 0 1.632391 10.179346 4.202711 20 6 0 2.658107 9.344010 4.365645 21 6 0 3.076224 7.577505 6.296751 22 6 0 2.297365 6.917376 7.365214 23 6 0 1.011227 5.521774 8.873254 24 6 0 1.324745 6.764748 9.351560 25 6 0 0.953777 7.318423 10.667675 26 6 0 0.291949 6.537710 11.625011 27 6 0 -0.057136 7.071922 12.854936 28 6 0 0.257860 8.405321 13.143963 29 6 0 0.921853 9.195003 12.199099 30 6 0 1.265277 8.650048 10.970910 31 6 0 -0.101653 8.964290 14.419108 32 1 0 4.184388 5.675272 0.397231 33 1 0 6.010603 8.819236 2.437035 34 1 0 0.834910 6.457479 4.724279 35 1 0 -0.486974 10.425709 4.554552 36 1 0 3.703392 8.371730 6.689410 37 1 0 0.448290 4.732549 9.349575 38 1 0 0.048978 5.501786 11.415484 39 1 0 -0.568848 6.464265 13.592571 40 1 0 1.163447 10.226507 12.429703 41 1 0 1.778971 9.252233 10.231200 42 1 0 5.326247 8.148651 4.819808 43 1 0 5.585167 6.391768 4.942440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139567 0.000000 3 F 5.943882 5.281732 0.000000 4 O 2.826219 4.925836 4.195810 0.000000 5 H 3.701013 5.050958 4.280416 0.977941 0.000000 6 N 7.613096 7.008340 3.892820 4.855462 4.168365 7 N 5.593303 5.933703 3.868452 2.772995 1.977346 8 N 5.646132 6.166194 2.860138 2.972142 2.558314 9 N 2.566987 5.626520 5.365705 4.194064 5.144339 10 N 9.353277 11.720292 12.329634 11.738894 12.701433 11 C 6.848790 6.460718 4.317010 4.052116 3.211253 12 C 6.916594 6.803581 2.896618 4.281360 3.817121 13 C 4.688077 6.136209 2.741034 2.421633 2.518795 14 C 3.348991 4.910649 2.960773 1.379180 1.911648 15 C 3.678004 3.695004 2.419713 2.480575 2.911761 16 C 3.538159 2.338472 3.597905 2.802699 3.115452 17 C 4.645067 1.341852 3.985898 4.126630 4.327044 18 C 5.577727 2.406808 3.566662 5.044737 5.286401 19 C 5.778339 3.573365 2.345554 4.841569 5.065260 20 C 5.096121 4.063995 1.349307 3.786238 4.021461 21 C 2.868048 4.865612 3.263616 2.399339 3.203570 22 C 1.743707 5.002673 4.685256 2.898313 3.849534 23 C 1.714024 5.962352 7.068382 4.493976 5.398820 24 C 2.543261 6.132251 6.679317 4.928550 5.885526 25 C 3.989094 7.154865 7.740762 6.384829 7.345174 26 C 4.700825 8.026518 9.074647 7.347270 8.293484 27 C 6.077146 9.112038 10.125533 8.682328 9.635450 28 C 6.764247 9.412973 10.019509 9.154308 10.116570 29 C 6.302508 8.693316 8.837994 8.413325 9.367003 30 C 4.986085 7.548503 7.618161 7.027720 7.980336 31 C 8.197793 10.674654 11.283796 10.585257 11.547745 32 H 7.361223 6.705652 5.273915 4.631866 3.698066 33 H 7.418544 7.315776 2.691206 4.967183 4.657733 34 H 2.937162 2.588784 4.475635 2.434939 2.754501 35 H 6.193804 2.679305 4.498695 6.012966 6.304572 36 H 3.745041 5.611555 3.075765 3.328961 4.064923 37 H 2.444077 6.549894 8.098743 5.260719 6.107859 38 H 4.422188 8.032447 9.402987 7.198725 8.112104 39 H 6.774797 9.871586 11.138679 9.475016 10.415190 40 H 7.130329 9.177018 8.989406 9.034963 9.971963 41 H 4.923524 7.136694 6.697989 6.582535 7.508558 42 H 5.270309 6.515809 2.260348 3.356432 3.554520 43 H 4.715033 6.956383 3.797843 2.586179 2.717092 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181896 6.613638 6.142411 0.000000 10 N 15.679428 14.228788 13.668340 7.617103 0.000000 11 C 1.355268 1.320832 2.088358 7.811032 15.411916 12 C 1.322275 2.198669 1.340933 7.190765 14.595188 13 C 3.609400 2.432196 1.454954 4.901663 12.349665 14 C 4.488277 2.864497 2.437877 3.775628 11.377368 15 C 4.915420 3.691504 3.263985 3.600068 10.978088 16 C 5.555315 4.180264 4.192459 4.007729 11.111575 17 C 6.122123 5.108213 5.111478 4.807803 11.350942 18 C 6.361725 5.763178 5.466682 5.079980 11.219893 19 C 5.576909 5.237799 4.670615 5.041925 11.449519 20 C 4.686543 4.161507 3.462297 4.531247 11.492492 21 C 5.775045 4.321935 3.753620 2.410102 9.955209 22 C 7.085044 5.388709 5.041791 1.300437 8.874858 23 C 9.194633 7.251438 7.177773 2.308172 7.766686 24 C 9.301479 7.561521 7.250261 1.377886 6.863525 25 C 10.628119 8.973853 8.577753 2.459862 5.388413 26 C 11.808454 10.036615 9.746775 3.743269 4.831441 27 C 13.042246 11.338129 10.981748 4.881278 3.509003 28 C 13.212307 11.681714 11.180701 5.072602 2.595986 29 C 12.179403 10.793787 10.188058 4.224944 3.509209 30 C 10.851724 9.419304 8.846538 2.838556 4.832665 31 C 14.573364 13.090207 12.553233 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167353 33 H 2.153129 3.226282 2.128806 7.334089 14.511028 34 H 5.897587 4.200325 4.476098 4.094670 11.189418 35 H 7.399955 6.846994 6.547247 5.493379 10.938728 36 H 6.015440 4.867952 4.027129 2.570916 9.722683 37 H 10.054403 8.028686 8.069325 3.351733 7.732545 38 H 11.851657 9.951770 9.798063 4.099816 5.634584 39 H 13.955110 12.179476 11.888593 5.847265 3.488693 40 H 12.497612 11.269334 10.562896 4.858276 3.489139 41 H 10.071951 8.789795 8.115207 2.463293 5.650657 42 H 3.932036 3.305300 2.070213 4.945976 12.132887 43 H 4.146368 2.796725 2.086460 5.128189 12.457052 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537079 0.000000 14 C 4.058516 3.623005 1.516489 0.000000 15 C 4.629359 4.123039 2.682800 1.561080 0.000000 16 C 5.025366 5.057754 3.890811 2.586368 1.481427 17 C 5.716850 5.738406 4.980426 3.819996 2.454094 18 C 6.261063 5.853401 5.294536 4.365567 2.817835 19 C 5.704939 4.907215 4.481131 3.867745 2.423447 20 C 4.782426 3.852335 3.153297 2.666036 1.471743 21 C 5.471573 4.789675 2.596771 1.469709 1.577363 22 C 6.610543 6.175761 3.881263 2.616002 2.671824 23 C 8.507123 8.406374 6.082137 4.783874 4.869880 24 C 8.797286 8.378402 6.037014 4.829446 4.722916 25 C 10.196242 9.648309 7.316582 6.184802 5.963671 26 C 11.282803 10.874409 8.502403 7.332010 7.178533 27 C 12.574582 12.065829 9.706668 8.583194 8.357216 28 C 12.881181 12.164777 9.877781 8.846277 8.505150 29 C 11.952392 11.092104 8.887329 7.932204 7.518665 30 C 10.587289 9.787446 7.557551 6.560831 6.186039 31 C 14.280105 13.503421 11.240096 10.244281 9.867148 32 H 1.080356 3.137475 4.463972 4.873775 5.391556 33 H 3.152771 1.080371 2.872423 4.072042 4.445627 34 H 5.138628 5.500305 4.171087 2.766560 2.224156 35 H 7.323295 6.900854 6.326378 5.359047 3.800847 36 H 5.939382 4.879093 2.758616 2.181424 2.210489 37 H 9.279961 9.329152 7.023073 5.722473 5.843462 38 H 11.212700 10.992890 8.606493 7.387107 7.346749 39 H 13.428548 13.008406 10.625825 9.478734 9.294160 40 H 12.381018 11.369775 9.269513 8.414311 7.924069 41 H 9.909864 8.972071 6.838860 5.934355 5.485584 42 H 4.145095 2.665502 1.087021 2.177646 2.912373 43 H 3.901955 3.166179 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635644 3.735150 4.064124 3.638575 2.650383 22 C 3.088372 4.139082 4.661236 4.591738 3.875062 23 C 4.716075 5.576919 6.322548 6.625163 6.135164 24 C 4.820125 5.567370 6.005868 6.185852 5.769731 25 C 6.075351 6.647372 6.897899 7.102193 6.835446 26 C 7.137266 7.690006 8.054395 8.375489 8.134643 27 C 8.345777 8.795559 9.026666 9.347276 9.197988 28 C 8.632316 8.989457 8.995003 9.218594 9.148835 29 C 7.788965 8.126703 7.985627 8.088016 8.024947 30 C 6.479209 6.917392 6.872298 6.948528 6.786095 31 C 9.998296 10.283560 10.205776 10.433506 10.432286 32 H 5.543518 6.153893 6.823969 6.425033 5.615824 33 H 5.554532 6.156413 6.029352 4.912866 3.903095 34 H 1.082996 2.110160 3.400585 3.841914 3.432889 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477743 4.391166 4.382839 3.706776 2.727239 37 H 5.538692 6.343000 7.178173 7.586825 7.140619 38 H 7.180327 7.801903 8.350175 8.741331 8.442184 39 H 9.202626 9.649484 9.952661 10.335219 10.190306 40 H 8.292238 8.546524 8.225594 8.240481 8.248747 41 H 5.941826 6.361787 6.167787 6.101122 5.931782 42 H 4.316172 5.255657 5.274912 4.260176 2.958735 43 H 4.670121 5.864181 6.283161 5.524254 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539920 1.475239 0.000000 26 C 6.101124 4.723527 3.020208 2.507347 1.401435 27 C 7.285832 5.975333 4.404334 3.778570 2.422152 28 C 7.450689 6.306147 5.207817 4.267557 2.792428 29 C 6.488091 5.517794 4.955991 3.765227 2.422361 30 C 5.126173 4.131392 3.775023 2.485998 1.400788 31 C 8.831465 7.726743 6.621625 5.705492 4.230374 32 H 6.296892 7.325058 9.051821 9.462797 10.891226 33 H 5.004986 6.456947 8.791583 8.601677 9.775856 34 H 2.958144 3.053657 4.256833 4.663270 6.006605 35 H 4.883022 5.287794 6.704056 6.300496 7.007229 36 H 1.085502 2.132784 4.487669 3.915022 4.949386 37 H 4.931486 3.482850 1.080120 2.213145 2.946124 38 H 6.298751 4.843947 2.718319 2.735404 2.162880 39 H 8.231333 6.870259 5.065263 4.654262 3.406316 40 H 6.949031 6.155092 5.899662 4.635165 3.406708 41 H 4.468497 3.732849 4.043485 2.677251 2.147342 42 H 2.751394 4.143580 6.476905 6.201934 7.348831 43 H 3.087868 4.117735 6.093367 6.142529 7.422047 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400254 0.000000 29 C 2.790621 2.428171 1.399019 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437947 2.455450 3.722541 32 H 11.914609 13.233880 13.614329 12.740358 11.365438 33 H 11.060166 12.182086 12.161566 11.015192 9.765950 34 H 6.922524 8.202492 8.661302 7.960812 6.634228 35 H 8.106457 8.962646 8.855208 7.870103 6.884258 36 H 6.273892 7.337900 7.316698 6.226669 4.934887 37 H 2.908721 4.244488 5.284212 5.315783 4.317753 38 H 1.084470 2.132747 3.385526 3.875025 3.404200 39 H 2.148874 1.084067 2.156940 3.408942 3.874889 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616848 9.731569 9.749152 8.657220 7.387756 43 H 8.526208 9.741961 9.984968 9.069935 7.752660 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451795 4.168977 0.000000 34 H 10.057384 5.527584 6.131654 0.000000 35 H 9.979663 7.853126 7.020195 4.186052 0.000000 36 H 8.635840 6.862489 4.858619 3.969167 5.131823 37 H 6.626480 9.746365 9.768499 4.951589 7.501936 38 H 4.586217 11.770030 11.276480 6.804651 8.461953 39 H 2.674240 14.047518 13.163626 8.978708 9.868410 40 H 2.674211 13.214393 11.195032 8.584117 8.048700 41 H 4.599808 10.737207 8.879369 6.247246 6.223815 42 H 11.057754 5.194288 2.568197 4.800135 6.248911 43 H 11.347469 4.809830 3.514349 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627752 2.240347 0.000000 39 H 8.339310 4.694297 2.459224 0.000000 40 H 6.545416 6.338945 4.959201 4.302043 0.000000 41 H 4.125888 4.793279 4.296657 4.958209 2.482236 42 H 2.485726 7.482180 8.852028 10.702835 8.919466 43 H 3.242412 6.968742 8.563981 10.616117 9.503470 41 42 43 41 H 0.000000 42 H 6.563857 0.000000 43 H 7.116205 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4420176828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000285 -0.000208 0.000141 Rot= 1.000000 0.000004 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2467 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2409 1963. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000000259 -0.000000785 2 9 0.000000043 0.000001246 -0.000000083 3 9 -0.000000005 0.000001264 0.000001074 4 8 0.000000195 0.000000248 -0.000001353 5 1 0.000000114 0.000001262 -0.000000421 6 7 0.000000590 0.000002643 -0.000000264 7 7 0.000000402 0.000002137 -0.000000534 8 7 0.000000330 0.000001696 -0.000000286 9 7 0.000000243 -0.000000376 -0.000000163 10 7 -0.000000646 -0.000003723 0.000000531 11 6 0.000000001 0.000001666 -0.000000239 12 6 0.000000287 0.000001991 0.000001359 13 6 0.000000049 0.000001091 -0.000000048 14 6 0.000000433 0.000001424 -0.000000403 15 6 0.000000019 0.000000306 0.000000454 16 6 0.000000151 0.000001223 -0.000000122 17 6 0.000000406 0.000001505 0.000000066 18 6 0.000000205 0.000001122 0.000000849 19 6 0.000000190 0.000001142 0.000001055 20 6 0.000000612 0.000001585 0.000000743 21 6 0.000000157 0.000000051 0.000000063 22 6 -0.000000357 0.000000289 -0.000000395 23 6 -0.000000198 -0.000001027 -0.000001063 24 6 -0.000000226 -0.000001213 -0.000000522 25 6 -0.000000312 -0.000001586 -0.000000092 26 6 -0.000000433 -0.000002156 -0.000000780 27 6 -0.000000405 -0.000001819 0.000000184 28 6 -0.000000549 -0.000003058 0.000000077 29 6 -0.000000620 -0.000002169 0.000001177 30 6 -0.000000153 -0.000001884 0.000000331 31 6 -0.000000370 -0.000003231 0.000000039 32 1 0.000000413 0.000002809 -0.000000695 33 1 0.000000347 0.000001927 0.000000937 34 1 0.000000179 0.000001004 -0.000000583 35 1 0.000000366 0.000001070 0.000000967 36 1 0.000000186 -0.000000027 0.000000452 37 1 -0.000000354 -0.000001058 -0.000001171 38 1 -0.000000400 -0.000002061 -0.000001192 39 1 -0.000000454 -0.000002858 -0.000000883 40 1 -0.000000349 -0.000002461 0.000000925 41 1 -0.000000143 -0.000001268 0.000000542 42 1 0.000000203 0.000000668 0.000000521 43 1 0.000000127 0.000000866 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000160 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 94 102 120 122 123 124 131 136 137 156 157 164 167 173 174 175 182 184 186 187 DE= -2.64D-10 DEPred=-2.71D-10 R= 9.77D-01 Trust test= 9.77D-01 RLast= 6.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00014 0.00036 0.00164 0.00283 0.00508 Eigenvalues --- 0.00621 0.00886 0.01161 0.01407 0.01561 Eigenvalues --- 0.01783 0.01829 0.01881 0.01958 0.01972 Eigenvalues --- 0.02020 0.02069 0.02101 0.02109 0.02149 Eigenvalues --- 0.02155 0.02186 0.02205 0.02221 0.02298 Eigenvalues --- 0.02433 0.02446 0.02526 0.02817 0.03038 Eigenvalues --- 0.03329 0.03440 0.03777 0.04616 0.04953 Eigenvalues --- 0.05429 0.05683 0.05859 0.06242 0.07091 Eigenvalues --- 0.07425 0.08349 0.08808 0.09707 0.11014 Eigenvalues --- 0.11655 0.12465 0.13518 0.13846 0.14073 Eigenvalues --- 0.15073 0.15108 0.15845 0.15882 0.15970 Eigenvalues --- 0.16114 0.17147 0.17753 0.18590 0.19762 Eigenvalues --- 0.20578 0.21542 0.21834 0.22217 0.22529 Eigenvalues --- 0.22819 0.23677 0.23799 0.23969 0.24394 Eigenvalues --- 0.25096 0.25179 0.26090 0.27016 0.27708 Eigenvalues --- 0.28507 0.29305 0.29448 0.30237 0.31998 Eigenvalues --- 0.32256 0.32623 0.34068 0.34422 0.34710 Eigenvalues --- 0.34812 0.35023 0.35255 0.35347 0.35444 Eigenvalues --- 0.35484 0.35619 0.35723 0.35812 0.36003 Eigenvalues --- 0.36114 0.36313 0.37442 0.38934 0.41270 Eigenvalues --- 0.42454 0.42927 0.44014 0.44647 0.45704 Eigenvalues --- 0.46068 0.46526 0.48379 0.48593 0.48942 Eigenvalues --- 0.50034 0.51123 0.51907 0.52373 0.53898 Eigenvalues --- 0.54663 0.55305 0.55560 0.59599 0.60331 Eigenvalues --- 0.64354 0.69038 1.29364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.32251880D-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: -0.09453 1.09453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044597 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00001 0.00002 0.00001 3.29514 R2 3.23904 -0.00000 0.00000 -0.00001 -0.00001 3.23903 R3 2.53573 0.00000 0.00000 0.00002 0.00002 2.53575 R4 2.54982 -0.00000 -0.00000 -0.00001 -0.00001 2.54981 R5 1.84804 -0.00000 0.00000 -0.00001 -0.00001 1.84803 R6 2.60627 0.00000 -0.00000 0.00003 0.00002 2.60630 R7 2.56109 0.00000 -0.00000 0.00001 0.00001 2.56110 R8 2.49874 0.00000 -0.00000 0.00002 0.00002 2.49875 R9 2.55184 -0.00000 0.00000 0.00001 0.00001 2.55185 R10 2.49601 -0.00000 0.00000 -0.00001 -0.00001 2.49601 R11 2.53400 -0.00000 0.00000 -0.00002 -0.00002 2.53398 R12 2.74946 -0.00000 0.00000 -0.00001 -0.00001 2.74945 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00001 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00001 -0.00002 2.86573 R19 2.05417 -0.00000 -0.00000 -0.00001 -0.00001 2.05416 R20 2.06606 -0.00000 0.00000 -0.00001 -0.00001 2.06606 R21 2.95001 0.00000 0.00002 -0.00001 0.00000 2.95002 R22 2.77735 -0.00000 -0.00000 -0.00002 -0.00002 2.77733 R23 2.79949 -0.00000 -0.00001 -0.00003 -0.00004 2.79945 R24 2.78119 0.00000 -0.00001 0.00000 -0.00001 2.78118 R25 2.98078 -0.00000 0.00000 0.00004 0.00004 2.98083 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00001 -0.00001 2.04656 R28 2.74562 -0.00000 -0.00001 -0.00001 -0.00001 2.74561 R29 2.54389 -0.00000 0.00001 0.00002 0.00003 2.54392 R30 2.05715 -0.00000 0.00000 0.00000 0.00001 2.05716 R31 2.51868 0.00000 0.00000 0.00001 0.00001 2.51869 R32 2.79271 -0.00000 -0.00001 -0.00001 -0.00001 2.79270 R33 2.05130 0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00001 0.00001 2.58559 R35 2.04113 0.00000 0.00000 0.00001 0.00001 2.04114 R36 2.78780 -0.00000 -0.00000 -0.00001 -0.00001 2.78779 R37 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00001 0.00001 2.64712 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64610 -0.00000 0.00000 -0.00002 -0.00002 2.64608 R42 2.04859 -0.00000 0.00000 -0.00001 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00001 -0.00001 2.64375 R44 2.71733 -0.00000 0.00001 -0.00004 -0.00003 2.71729 R45 2.62077 0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00001 -0.00001 2.04888 R47 2.04726 0.00000 -0.00000 0.00001 0.00001 2.04728 A1 1.55367 0.00000 0.00000 0.00001 0.00001 1.55368 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79479 -0.00000 0.00000 0.00002 0.00002 1.79480 A4 1.79501 0.00000 -0.00000 0.00002 0.00002 1.79502 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91221 A6 2.09747 -0.00000 -0.00000 -0.00001 -0.00001 2.09745 A7 2.27350 -0.00000 0.00000 0.00001 0.00001 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00001 -0.00002 1.94954 A9 1.99857 -0.00000 0.00000 -0.00003 -0.00003 1.99854 A10 2.15963 0.00000 0.00000 0.00001 0.00001 2.15964 A11 2.12498 0.00000 -0.00000 0.00001 0.00001 2.12500 A12 1.92419 -0.00000 -0.00000 -0.00001 -0.00001 1.92418 A13 2.21697 0.00000 -0.00000 0.00002 0.00002 2.21699 A14 2.14202 -0.00000 0.00000 -0.00001 -0.00001 2.14201 A15 1.92405 -0.00000 -0.00000 -0.00006 -0.00007 1.92398 A16 1.88822 0.00000 0.00000 0.00002 0.00002 1.88824 A17 1.90417 0.00000 -0.00000 0.00002 0.00002 1.90419 A18 1.96321 0.00000 0.00001 0.00004 0.00004 1.96325 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00001 -0.00001 1.91039 A21 1.97950 -0.00000 0.00000 -0.00002 -0.00002 1.97948 A22 2.00568 0.00000 -0.00001 0.00002 0.00001 2.00569 A23 2.00206 0.00000 -0.00001 0.00001 -0.00000 2.00206 A24 2.11731 -0.00000 0.00001 -0.00001 0.00000 2.11732 A25 2.10861 0.00000 0.00001 0.00000 0.00001 2.10862 A26 2.03184 0.00000 -0.00001 -0.00003 -0.00003 2.03181 A27 2.14731 0.00000 -0.00001 -0.00000 -0.00001 2.14730 A28 1.94764 -0.00000 0.00000 0.00002 0.00003 1.94766 A29 2.07649 0.00000 0.00001 0.00001 0.00003 2.07652 A30 2.10661 0.00000 -0.00000 -0.00001 -0.00002 2.10660 A31 2.10008 0.00000 -0.00000 0.00001 0.00001 2.10008 A32 2.08542 -0.00000 0.00001 -0.00002 -0.00001 2.08540 A33 2.09759 -0.00000 -0.00000 0.00001 0.00001 2.09760 A34 2.10963 -0.00000 -0.00000 -0.00001 -0.00001 2.10962 A35 2.07425 0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 0.00000 0.00001 2.08177 A37 2.01782 0.00000 0.00001 0.00002 0.00003 2.01785 A38 2.06517 0.00000 -0.00000 -0.00001 -0.00001 2.06516 A39 2.18079 -0.00000 -0.00000 -0.00002 -0.00002 2.18077 A40 2.15296 0.00000 -0.00001 -0.00002 -0.00003 2.15293 A41 2.06056 0.00000 -0.00000 -0.00001 -0.00001 2.06055 A42 2.12883 -0.00000 -0.00000 -0.00001 -0.00001 2.12882 A43 2.08531 -0.00000 0.00001 0.00002 0.00003 2.08534 A44 2.18386 0.00000 -0.00000 0.00001 0.00000 2.18386 A45 2.03210 -0.00000 -0.00000 -0.00003 -0.00003 2.03207 A46 2.12829 -0.00000 0.00001 -0.00004 -0.00003 2.12826 A47 1.93502 -0.00000 -0.00001 0.00001 0.00001 1.93503 A48 1.94958 0.00000 -0.00000 0.00004 0.00003 1.94962 A49 1.99285 0.00000 0.00000 -0.00000 0.00000 1.99285 A50 2.19238 0.00000 -0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 -0.00002 -0.00002 1.93213 A53 2.09990 0.00000 0.00000 0.00001 0.00002 2.09992 A54 2.25113 -0.00000 -0.00000 0.00001 0.00000 2.25114 A55 1.99648 0.00000 0.00000 0.00002 0.00003 1.99651 A56 2.07837 0.00000 0.00000 -0.00001 -0.00001 2.07836 A57 2.20832 -0.00000 -0.00001 -0.00001 -0.00002 2.20830 A58 2.11660 -0.00000 -0.00001 -0.00001 -0.00002 2.11658 A59 2.08747 0.00000 0.00000 0.00000 0.00001 2.08747 A60 2.07912 0.00000 0.00000 0.00001 0.00001 2.07914 A61 2.10662 -0.00000 -0.00000 -0.00001 -0.00001 2.10661 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00001 2.10129 A63 2.07525 0.00000 0.00000 0.00001 0.00002 2.07527 A64 2.08710 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 -0.00000 0.00000 -0.00003 -0.00002 2.10222 A66 2.09383 0.00000 -0.00000 0.00003 0.00003 2.09386 A67 2.10002 0.00000 -0.00000 0.00002 0.00002 2.10004 A68 2.09089 -0.00000 0.00000 -0.00001 -0.00001 2.09089 A69 2.09227 -0.00000 -0.00000 -0.00001 -0.00001 2.09226 A70 2.08729 -0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 -0.00000 0.00002 0.00002 2.09340 A72 2.10251 -0.00000 0.00000 -0.00002 -0.00002 2.10249 A73 2.10620 -0.00000 -0.00000 -0.00001 -0.00001 2.10618 A74 2.07835 0.00000 0.00000 0.00001 0.00002 2.07836 A75 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 0.00000 0.00002 0.00002 3.14171 A77 3.14164 -0.00000 -0.00002 -0.00011 -0.00014 3.14150 D1 0.00857 -0.00000 -0.00000 0.00002 0.00002 0.00859 D2 3.13761 -0.00000 0.00001 -0.00019 -0.00018 3.13743 D3 -0.00895 0.00000 -0.00001 0.00001 0.00000 -0.00895 D4 3.13216 -0.00000 -0.00003 -0.00001 -0.00004 3.13212 D5 -0.89829 0.00000 0.00001 0.00004 0.00005 -0.89825 D6 1.64392 0.00000 0.00001 0.00002 0.00003 1.64395 D7 2.86345 0.00000 0.00000 0.00005 0.00006 2.86351 D8 -0.00672 0.00000 0.00001 0.00002 0.00002 -0.00670 D9 3.13458 -0.00000 0.00000 -0.00006 -0.00006 3.13452 D10 0.00549 0.00000 -0.00000 0.00002 0.00001 0.00550 D11 -3.13144 0.00000 -0.00001 0.00002 0.00001 -3.13143 D12 -0.00132 0.00000 0.00001 0.00005 0.00005 -0.00126 D13 3.13371 -0.00000 -0.00001 -0.00010 -0.00011 3.13361 D14 0.00507 -0.00000 -0.00001 -0.00004 -0.00005 0.00503 D15 -3.13624 0.00000 -0.00000 0.00004 0.00003 -3.13620 D16 -0.00281 -0.00000 -0.00000 -0.00004 -0.00004 -0.00285 D17 3.13436 -0.00000 0.00000 -0.00005 -0.00004 3.13432 D18 -3.13696 0.00000 0.00001 0.00012 0.00014 -3.13683 D19 0.00020 -0.00000 0.00002 0.00012 0.00014 0.00034 D20 -0.82721 0.00000 -0.00001 0.00012 0.00011 -0.82709 D21 -2.98055 0.00000 -0.00002 0.00011 0.00009 -2.98046 D22 1.22568 -0.00000 -0.00001 0.00009 0.00008 1.22576 D23 2.30628 -0.00000 -0.00003 -0.00006 -0.00008 2.30620 D24 0.15294 -0.00000 -0.00003 -0.00007 -0.00011 0.15283 D25 -1.92402 -0.00000 -0.00003 -0.00009 -0.00012 -1.92414 D26 -0.00562 -0.00000 0.00001 -0.00004 -0.00003 -0.00565 D27 -3.13540 0.00000 -0.00000 0.00015 0.00015 -3.13525 D28 -0.00157 0.00000 -0.00002 0.00005 0.00003 -0.00154 D29 -3.13791 0.00000 -0.00000 0.00003 0.00003 -3.13788 D30 1.20809 -0.00000 -0.00000 0.00009 0.00009 1.20818 D31 -1.29143 -0.00000 0.00000 0.00010 0.00011 -1.29133 D32 -2.59554 -0.00000 -0.00000 0.00008 0.00007 -2.59546 D33 -2.96605 -0.00000 0.00000 0.00010 0.00010 -2.96595 D34 0.81761 -0.00000 0.00001 0.00011 0.00011 0.81772 D35 -0.48650 -0.00000 0.00000 0.00008 0.00008 -0.48642 D36 -0.86381 0.00000 0.00000 0.00011 0.00011 -0.86370 D37 2.91985 0.00000 0.00001 0.00012 0.00013 2.91998 D38 1.61575 0.00000 0.00000 0.00009 0.00009 1.61584 D39 -0.03982 -0.00000 -0.00002 -0.00002 -0.00004 -0.03987 D40 -2.56006 0.00000 -0.00001 -0.00001 -0.00002 -2.56008 D41 2.45084 -0.00000 -0.00002 -0.00004 -0.00007 2.45077 D42 -0.06940 -0.00000 -0.00001 -0.00004 -0.00005 -0.06945 D43 0.07408 -0.00000 0.00004 -0.00009 -0.00005 0.07403 D44 2.66964 -0.00000 0.00002 -0.00005 -0.00003 2.66961 D45 -2.39756 -0.00000 0.00003 -0.00006 -0.00003 -2.39759 D46 0.19800 -0.00000 0.00001 -0.00002 -0.00001 0.19799 D47 -2.86957 0.00000 0.00003 0.00011 0.00015 -2.86943 D48 0.28713 0.00000 0.00004 0.00009 0.00012 0.28725 D49 -0.28055 0.00000 0.00002 0.00011 0.00012 -0.28043 D50 2.87615 0.00000 0.00002 0.00008 0.00010 2.87625 D51 2.30012 0.00000 0.00004 0.00014 0.00017 2.30029 D52 -0.82637 0.00000 0.00004 0.00011 0.00015 -0.82622 D53 0.06118 0.00000 -0.00006 -0.00009 -0.00014 0.06103 D54 3.06602 -0.00000 -0.00003 -0.00011 -0.00014 3.06589 D55 -2.48518 -0.00000 -0.00004 -0.00007 -0.00011 -2.48529 D56 0.51966 -0.00000 -0.00001 -0.00009 -0.00010 0.51956 D57 1.22832 -0.00000 -0.00007 -0.00011 -0.00018 1.22814 D58 -2.05002 -0.00000 -0.00003 -0.00013 -0.00017 -2.05019 D59 -0.20679 -0.00000 -0.00001 -0.00006 -0.00007 -0.20687 D60 -2.55868 -0.00000 -0.00002 -0.00009 -0.00011 -2.55879 D61 2.32188 -0.00000 0.00001 -0.00002 -0.00000 2.32187 D62 -0.03001 -0.00000 0.00001 -0.00004 -0.00003 -0.03004 D63 3.13389 0.00000 -0.00000 0.00001 0.00001 3.13390 D64 -0.21011 -0.00000 -0.00001 -0.00004 -0.00005 -0.21016 D65 -0.02292 0.00000 -0.00000 0.00004 0.00003 -0.02289 D66 2.91627 0.00000 -0.00001 -0.00002 -0.00003 2.91624 D67 -2.83403 -0.00000 -0.00002 -0.00009 -0.00011 -2.83413 D68 0.50738 -0.00000 -0.00003 -0.00005 -0.00007 0.50731 D69 0.50585 -0.00000 -0.00001 -0.00004 -0.00005 0.50580 D70 -2.43593 0.00000 -0.00002 0.00001 -0.00001 -2.43594 D71 -0.27011 0.00000 0.00002 0.00005 0.00007 -0.27004 D72 2.65667 0.00000 0.00003 0.00000 0.00003 2.65671 D73 2.74735 -0.00000 0.00002 -0.00001 0.00002 2.74737 D74 -0.25196 0.00000 -0.00001 0.00002 0.00001 -0.25195 D75 -0.11180 -0.00000 -0.00011 0.00045 0.00034 -0.11146 D76 3.01654 -0.00000 -0.00009 0.00023 0.00014 3.01668 D77 1.20784 0.00000 -0.00009 0.00041 0.00032 1.20816 D78 -1.94701 -0.00000 -0.00008 0.00019 0.00012 -1.94689 D79 -2.72922 0.00000 -0.00009 0.00043 0.00034 -2.72888 D80 0.39912 -0.00000 -0.00007 0.00021 0.00014 0.39926 D81 0.00799 -0.00000 0.00001 -0.00004 -0.00002 0.00797 D82 -3.13932 -0.00000 -0.00000 -0.00002 -0.00002 -3.13934 D83 -3.13307 -0.00000 0.00004 -0.00001 0.00003 -3.13304 D84 0.00280 -0.00000 0.00002 0.00001 0.00003 0.00284 D85 -3.06466 -0.00000 0.00034 0.00009 0.00043 -3.06423 D86 0.07827 0.00000 0.00033 0.00010 0.00043 0.07870 D87 0.08289 0.00000 0.00036 0.00007 0.00042 0.08332 D88 -3.05737 0.00000 0.00035 0.00008 0.00043 -3.05694 D89 -3.13569 0.00000 0.00002 0.00002 0.00004 -3.13565 D90 0.01121 0.00000 0.00004 0.00004 0.00008 0.01129 D91 0.00457 0.00000 0.00003 0.00001 0.00003 0.00460 D92 -3.13171 -0.00000 0.00005 0.00003 0.00007 -3.13164 D93 3.13674 -0.00000 -0.00001 -0.00007 -0.00008 3.13666 D94 -0.00378 -0.00000 -0.00002 0.00000 -0.00001 -0.00380 D95 -0.00355 -0.00000 -0.00002 -0.00006 -0.00007 -0.00362 D96 3.13911 0.00000 -0.00002 0.00001 -0.00001 3.13911 D97 -0.00233 0.00000 -0.00002 0.00004 0.00002 -0.00231 D98 -3.14138 -0.00000 -0.00000 0.00002 0.00002 -3.14136 D99 3.13403 0.00000 -0.00004 0.00002 -0.00002 3.13401 D100 -0.00502 0.00000 -0.00002 0.00000 -0.00002 -0.00504 D101 -0.00098 -0.00000 -0.00000 -0.00003 -0.00003 -0.00102 D102 -3.14108 -0.00000 0.00001 -0.00006 -0.00005 -3.14113 D103 3.13808 0.00000 -0.00001 -0.00002 -0.00003 3.13805 D104 -0.00202 -0.00000 -0.00001 -0.00004 -0.00005 -0.00207 D105 0.00199 0.00000 0.00001 -0.00002 -0.00001 0.00198 D106 -3.14073 -0.00000 0.00001 -0.00002 -0.00001 -3.14074 D107 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109 D108 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00062 D109 0.00030 0.00000 -0.00000 0.00006 0.00006 0.00037 D110 3.14082 -0.00000 0.00000 -0.00001 -0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 0.00006 0.00006 -3.14009 D112 0.00036 -0.00000 0.00000 -0.00001 -0.00001 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002309 0.000006 NO RMS Displacement 0.000446 0.000004 NO Predicted change in Energy=-2.457564D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649526 5.299838 7.298096 2 9 0 -1.111730 7.919450 3.843748 3 9 0 3.888495 9.620413 3.884969 4 8 0 3.115683 5.624212 4.903853 5 1 0 3.256971 5.387535 3.965567 6 7 0 5.253619 7.458964 0.949441 7 7 0 4.347316 6.054648 2.457089 8 7 0 4.950242 7.089210 3.081339 9 7 0 2.054776 7.542541 8.479412 10 7 0 -0.391696 9.414686 15.445728 11 6 0 4.552542 6.322266 1.180041 12 6 0 5.482087 7.915701 2.169124 13 6 0 4.939658 7.173543 4.533802 14 6 0 3.540247 6.926699 5.063362 15 6 0 2.419591 8.005013 4.927914 16 6 0 1.063854 7.508440 4.596314 17 6 0 0.117216 8.358788 4.155627 18 6 0 0.345298 9.790139 4.256448 19 6 0 1.632827 10.179487 4.202748 20 6 0 2.658442 9.344045 4.365811 21 6 0 3.076375 7.577391 6.296826 22 6 0 2.297426 6.917321 7.365251 23 6 0 1.011450 5.521644 8.873384 24 6 0 1.324853 6.764682 9.351606 25 6 0 0.953831 7.318385 10.667688 26 6 0 0.292530 6.537484 11.625234 27 6 0 -0.056660 7.071725 12.855118 28 6 0 0.257672 8.405332 13.143863 29 6 0 0.921145 9.195201 12.198797 30 6 0 1.264731 8.650212 10.970669 31 6 0 -0.102009 8.964340 14.418925 32 1 0 4.183402 5.675709 0.397183 33 1 0 6.010656 8.819028 2.437115 34 1 0 0.834952 6.457687 4.724351 35 1 0 -0.486574 10.426010 4.554285 36 1 0 3.703681 8.371502 6.689496 37 1 0 0.448566 4.732400 9.349751 38 1 0 0.050099 5.501391 11.415912 39 1 0 -0.567946 6.463908 13.592913 40 1 0 1.162226 10.226873 12.429175 41 1 0 1.778027 9.252547 10.230794 42 1 0 5.326506 8.148273 4.819908 43 1 0 5.585097 6.391337 4.942323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139983 0.000000 3 F 5.943887 5.281783 0.000000 4 O 2.826171 4.925745 4.195830 0.000000 5 H 3.700990 5.050840 4.280488 0.977936 0.000000 6 N 7.612933 7.007619 3.892654 4.855353 4.168265 7 N 5.593135 5.933085 3.868338 2.772877 1.977219 8 N 5.646028 6.165880 2.860091 2.972101 2.558266 9 N 2.566992 5.626562 5.365536 4.194059 5.144329 10 N 9.353206 11.720074 12.329376 11.738847 12.701371 11 C 6.848611 6.459901 4.316871 4.051990 3.211134 12 C 6.916474 6.803146 2.896499 4.281299 3.817063 13 C 4.687970 6.136110 2.741004 2.421620 2.518759 14 C 3.348961 4.910591 2.960740 1.379192 1.911656 15 C 3.678143 3.694992 2.419697 2.480592 2.911788 16 C 3.538441 2.338472 3.597922 2.802660 3.115421 17 C 4.645455 1.341863 3.985913 4.126566 4.326953 18 C 5.578122 2.406809 3.566658 5.044712 5.286339 19 C 5.778619 3.573407 2.345546 4.841584 5.065264 20 C 5.096256 4.064015 1.349303 3.786254 4.021493 21 C 2.868046 4.865678 3.263516 2.399339 3.203569 22 C 1.743713 5.002759 4.685144 2.898303 3.849523 23 C 1.714021 5.962768 7.068351 4.493940 5.398798 24 C 2.543242 6.132449 6.679191 4.928515 5.885494 25 C 3.989068 7.154997 7.740598 6.384796 7.345138 26 C 4.700779 8.027036 9.074532 7.347192 8.293419 27 C 6.077100 9.112443 10.125396 8.682262 9.635392 28 C 6.764195 9.412942 10.019302 9.154268 10.116522 29 C 6.302480 8.692926 8.837743 8.413333 9.366989 30 C 4.986067 7.548151 7.617911 7.027728 7.980322 31 C 8.197722 10.674535 11.283562 10.585206 11.547683 32 H 7.361006 6.704596 5.273738 4.631711 3.697929 33 H 7.418443 7.315479 2.691109 4.967143 4.657691 34 H 2.937399 2.588780 4.475659 2.434880 2.754480 35 H 6.194276 2.679277 4.498688 6.012962 6.304518 36 H 3.745005 5.611668 3.075599 3.328943 4.064898 37 H 2.444090 6.550411 8.098742 5.260689 6.107845 38 H 4.422126 8.033339 9.402911 7.198598 8.112006 39 H 6.774729 9.872210 11.138562 9.474913 10.415103 40 H 7.130294 9.176309 8.989093 9.034985 9.971951 41 H 4.923529 7.135980 6.697678 6.582586 7.508573 42 H 5.270216 6.515837 2.260350 3.356436 3.554511 43 H 4.714845 6.956255 3.797814 2.586110 2.716954 6 7 8 9 10 6 N 0.000000 7 N 2.250887 0.000000 8 N 2.184890 1.350380 0.000000 9 N 8.181690 6.613466 6.142347 0.000000 10 N 15.679183 14.228592 13.668294 7.617067 0.000000 11 C 1.355273 1.320829 2.088373 7.810808 15.411632 12 C 1.322284 2.198669 1.340925 7.190649 14.595084 13 C 3.609388 2.432186 1.454948 4.901687 12.349744 14 C 4.488129 2.864349 2.437809 3.775617 11.377336 15 C 4.915092 3.691209 3.263852 3.600015 10.977929 16 C 5.554842 4.179824 4.192246 4.007684 11.111353 17 C 6.121433 5.107625 5.111170 4.807859 11.350783 18 C 6.360998 5.762616 5.466389 5.080102 11.219809 19 C 5.576324 5.237373 4.670398 5.041961 11.449376 20 C 4.686157 4.161208 3.462153 4.531174 11.492297 21 C 5.774855 4.321761 3.753540 2.410095 9.955178 22 C 7.084848 5.388535 5.041715 1.300435 8.874813 23 C 9.194459 7.251271 7.177683 2.308196 7.766615 24 C 9.301270 7.561336 7.250174 1.377888 6.863482 25 C 10.627900 8.973667 8.577675 2.459853 5.388376 26 C 11.808221 10.036399 9.746632 3.743241 4.831421 27 C 13.042016 11.337922 10.981628 4.881254 3.508985 28 C 13.212079 11.681526 11.180644 5.072583 2.595969 29 C 12.179198 10.793636 10.188075 4.224953 3.509172 30 C 10.851512 9.419147 8.846539 2.838568 4.832631 31 C 14.573123 13.090008 12.553176 6.476963 1.158039 32 H 2.151824 2.100875 3.129012 8.563792 16.166947 33 H 2.153150 3.226282 2.128796 7.334014 14.510994 34 H 5.897213 4.199955 4.475928 4.094552 11.189121 35 H 7.399194 6.846425 6.546967 5.493584 10.938706 36 H 6.015253 4.867787 4.027032 2.570965 9.722754 37 H 10.054247 8.028535 8.069240 3.351760 7.732450 38 H 11.851402 9.951516 9.797841 4.099763 5.634579 39 H 13.954861 12.179239 11.888423 5.847223 3.488708 40 H 12.497404 11.269195 10.562956 4.858283 3.489113 41 H 10.071752 8.789670 8.115275 2.463341 5.650622 42 H 3.932045 3.305297 2.070221 4.946018 12.132999 43 H 4.146421 2.796756 2.086463 5.128297 12.457296 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481701 2.537071 0.000000 14 C 4.058358 3.622910 1.516481 0.000000 15 C 4.629004 4.122836 2.682798 1.561082 0.000000 16 C 5.024827 5.057460 3.890748 2.586326 1.481407 17 C 5.716087 5.737975 4.980337 3.819947 2.454080 18 C 6.260298 5.852951 5.294492 4.365558 2.817842 19 C 5.704354 4.906848 4.481119 3.867756 2.423468 20 C 4.782039 3.852087 3.153292 2.666031 1.471739 21 C 5.471372 4.789554 2.596762 1.469698 1.577386 22 C 6.610331 6.175643 3.881255 2.615987 2.671818 23 C 8.506930 8.406260 6.082069 4.783854 4.869981 24 C 8.797056 8.378275 6.036988 4.829416 4.722915 25 C 10.196000 9.648184 7.316580 6.184774 5.963632 26 C 11.282557 10.874235 8.502281 7.331938 7.178588 27 C 12.574334 12.065674 9.706589 8.583137 8.357237 28 C 12.880921 12.164668 9.877826 8.846250 8.505055 29 C 11.952146 11.092053 8.887502 7.932227 7.518485 30 C 10.587041 9.787379 7.557704 6.560849 6.185861 31 C 14.279827 13.503310 11.240152 10.244245 9.867019 32 H 1.080354 3.137502 4.463971 4.873587 5.391123 33 H 3.152800 1.080372 2.872413 4.071978 4.445498 34 H 5.138186 5.500077 4.171015 2.766501 2.224126 35 H 7.322495 6.900402 6.326369 5.359069 3.800870 36 H 5.939195 4.878959 2.758580 2.181393 2.210514 37 H 9.279788 9.329048 7.022994 5.722462 5.843593 38 H 11.212444 10.992655 8.606237 7.386984 7.346886 39 H 13.428286 13.008211 10.625666 9.478642 9.294223 40 H 12.380760 11.369756 9.269775 8.414353 7.923796 41 H 9.909622 8.972053 6.839143 5.934420 5.485297 42 H 4.145112 2.665512 1.087017 2.177666 2.912446 43 H 3.902013 3.166216 1.093310 2.117232 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416191 1.452912 0.000000 19 C 2.759187 2.369439 1.346182 0.000000 20 C 2.442394 2.733631 2.358303 1.332831 0.000000 21 C 2.635666 3.735229 4.064257 3.638667 2.650388 22 C 3.088387 4.139182 4.661389 4.591824 3.875044 23 C 4.716294 5.577299 6.322967 6.625440 6.135271 24 C 4.820176 5.567563 6.006127 6.185991 5.769725 25 C 6.075343 6.647502 6.898107 7.102280 6.835397 26 C 7.137465 7.690443 8.054909 8.375791 8.134713 27 C 8.345904 8.795903 9.027097 9.347516 9.198019 28 C 8.632203 8.989453 8.995083 9.218579 9.148720 29 C 7.788663 8.126405 7.985390 8.087775 8.024713 30 C 6.478919 6.917117 6.872085 6.948304 6.785866 31 C 9.998128 10.283483 10.205781 10.433432 10.432131 32 H 5.542850 6.152941 6.823012 6.424311 5.615354 33 H 5.554335 6.156114 6.029039 4.912606 3.902929 34 H 1.082992 2.110159 3.400578 3.841935 3.432890 35 H 3.304210 2.190182 1.088600 2.162455 3.331260 36 H 3.477783 4.391284 4.383034 3.706907 2.727247 37 H 5.538965 6.343453 7.178657 7.587151 7.140762 38 H 7.180728 7.802625 8.350954 8.741816 8.442356 39 H 9.202858 9.649993 9.953261 10.335575 10.190397 40 H 8.291758 8.545957 8.225058 8.240013 8.248387 41 H 5.941322 6.361191 6.167214 6.100626 5.931402 42 H 4.316200 5.255690 5.275002 4.260280 2.958825 43 H 4.670041 5.864083 6.283134 5.524264 4.197161 21 22 23 24 25 21 C 0.000000 22 C 1.477831 0.000000 23 C 3.889558 2.424070 0.000000 24 C 3.613863 2.216936 1.368233 0.000000 25 C 4.865871 3.587783 2.539906 1.475233 0.000000 26 C 6.101076 4.723488 3.020175 2.507328 1.401435 27 C 7.285794 5.975299 4.404296 3.778551 2.422145 28 C 7.450670 6.306118 5.207767 4.267531 2.792407 29 C 6.488110 5.517794 4.955961 3.765222 2.422355 30 C 5.126188 4.131393 3.775010 2.486002 1.400793 31 C 8.831434 7.726699 6.621554 5.705449 4.230337 32 H 6.296641 7.324785 9.051574 9.462497 10.890903 33 H 5.004902 6.456864 8.791494 8.601586 9.775773 34 H 2.958106 3.053596 4.256971 4.663233 6.006512 35 H 4.883204 5.288013 6.704588 6.300863 7.007552 36 H 1.085502 2.132800 4.487668 3.915038 4.949417 37 H 4.931501 3.482873 1.080124 2.213154 2.946110 38 H 6.298663 4.843882 2.718282 2.735372 2.162877 39 H 8.231269 6.870204 5.065206 4.654228 3.406300 40 H 6.949059 6.155090 5.899624 4.635153 3.406695 41 H 4.468552 3.732880 4.043494 2.677277 2.147361 42 H 2.751414 4.143590 6.476847 6.201922 7.348844 43 H 3.087894 4.117769 6.093263 6.142544 7.422118 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407552 1.400245 0.000000 29 C 2.790626 2.428171 1.399014 0.000000 30 C 2.416041 2.790850 2.407676 1.386853 0.000000 31 C 3.721559 2.455512 1.437930 2.455425 3.722516 32 H 11.914305 13.233561 13.613965 12.739985 11.365074 33 H 11.060016 12.181962 12.161514 11.015219 9.765954 34 H 6.922628 8.202523 8.661106 7.960449 6.633880 35 H 8.107155 8.963252 8.855387 7.869887 6.884076 36 H 6.273841 7.337880 7.316760 6.226827 4.935038 37 H 2.908694 4.244443 5.284142 5.315730 4.317726 38 H 1.084471 2.132759 3.385524 3.875031 3.404210 39 H 2.148858 1.084065 2.156947 3.408947 3.874893 40 H 3.874827 3.409115 2.155691 1.084223 2.150257 41 H 3.394516 3.874164 3.393409 2.147224 1.083373 42 H 8.616728 9.731497 9.749224 8.657439 7.387951 43 H 8.526073 9.741904 9.985134 9.070309 7.753002 31 32 33 34 35 31 C 0.000000 32 H 15.026279 0.000000 33 H 13.451749 4.169008 0.000000 34 H 10.057135 5.527024 6.131500 0.000000 35 H 9.979754 7.852103 7.019886 4.186040 0.000000 36 H 8.635902 6.862261 4.858514 3.969142 5.132091 37 H 6.626385 9.746142 9.768414 4.951791 7.502544 38 H 4.586201 11.769748 11.276248 6.804960 8.462967 39 H 2.674240 14.047201 13.163450 8.978839 9.869228 40 H 2.674207 13.213986 11.195114 8.583599 8.048110 41 H 4.599787 10.736829 8.879444 6.246723 6.223197 42 H 11.057841 5.194300 2.568206 4.800132 6.249043 43 H 11.347665 4.809902 3.514378 4.755607 7.300297 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627609 2.240345 0.000000 39 H 8.339237 4.694235 2.459217 0.000000 40 H 6.545633 6.338880 4.959204 4.302056 0.000000 41 H 4.126157 4.793270 4.296675 4.958220 2.482217 42 H 2.485709 7.482109 8.851763 10.702675 8.919795 43 H 3.242437 6.968604 8.563619 10.615927 9.504003 41 42 43 41 H 0.000000 42 H 6.564206 0.000000 43 H 7.116757 1.780078 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278315 0.0637822 0.0619117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4612976694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000126 0.000213 -0.000148 Rot= 1.000000 -0.000004 0.000006 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1040 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2215 164. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387520 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000756 -0.000000377 -0.000006123 2 9 0.000007721 0.000004156 -0.000000353 3 9 0.000003811 0.000003441 0.000002053 4 8 0.000001419 0.000010936 0.000008684 5 1 -0.000000805 0.000002495 -0.000008282 6 7 0.000004049 0.000005618 -0.000001229 7 7 0.000006395 -0.000004026 0.000003405 8 7 -0.000005035 -0.000001329 -0.000004324 9 7 -0.000007222 -0.000005832 0.000000742 10 7 0.000003515 -0.000006237 0.000002199 11 6 0.000002114 0.000019574 0.000006676 12 6 -0.000000290 -0.000006434 -0.000011702 13 6 -0.000001356 -0.000002047 -0.000003512 14 6 0.000000059 -0.000012876 0.000006035 15 6 0.000008528 0.000005147 0.000005600 16 6 -0.000001300 0.000000165 0.000000632 17 6 -0.000009527 0.000002145 0.000000525 18 6 0.000006905 0.000004128 0.000006010 19 6 -0.000007666 -0.000001282 -0.000001237 20 6 -0.000004370 -0.000002560 -0.000002091 21 6 -0.000006984 0.000002456 -0.000007581 22 6 0.000007667 -0.000007856 0.000005353 23 6 0.000001945 0.000005627 -0.000003089 24 6 0.000001744 -0.000000081 0.000003856 25 6 0.000000515 -0.000000444 0.000000552 26 6 0.000002391 0.000002307 -0.000000008 27 6 -0.000001164 -0.000010436 -0.000006561 28 6 0.000002612 -0.000004101 0.000000358 29 6 0.000004965 -0.000003157 -0.000005491 30 6 -0.000005414 -0.000003059 -0.000003279 31 6 -0.000010754 0.000006482 0.000008599 32 1 0.000002613 0.000001402 -0.000001094 33 1 0.000000912 0.000001064 -0.000001766 34 1 -0.000001574 -0.000002227 0.000000089 35 1 0.000001189 -0.000000138 -0.000000811 36 1 -0.000003599 0.000002502 0.000001035 37 1 0.000000626 0.000002163 -0.000003178 38 1 -0.000000889 -0.000001736 -0.000000481 39 1 -0.000001590 -0.000001302 0.000002069 40 1 -0.000000290 -0.000000997 0.000004090 41 1 -0.000001719 -0.000005151 0.000003283 42 1 -0.000001450 0.000003253 0.000000265 43 1 0.000002061 -0.000001376 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019574 RMS 0.000004811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023794 RMS 0.000003617 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= 8.33D-09 DEPred=-2.46D-10 R=-3.39D+01 Trust test=-3.39D+01 RLast= 1.34D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00009 0.00150 0.00245 0.00289 0.00630 Eigenvalues --- 0.00763 0.00981 0.01381 0.01557 0.01683 Eigenvalues --- 0.01784 0.01832 0.01880 0.01970 0.02009 Eigenvalues --- 0.02068 0.02085 0.02102 0.02140 0.02150 Eigenvalues --- 0.02170 0.02201 0.02205 0.02226 0.02302 Eigenvalues --- 0.02446 0.02481 0.02585 0.02820 0.03053 Eigenvalues --- 0.03399 0.03603 0.03798 0.04739 0.05214 Eigenvalues --- 0.05448 0.05685 0.06147 0.06409 0.07094 Eigenvalues --- 0.07571 0.08369 0.08789 0.09769 0.11211 Eigenvalues --- 0.11577 0.12495 0.13601 0.14047 0.14322 Eigenvalues --- 0.15101 0.15318 0.15844 0.15932 0.15979 Eigenvalues --- 0.16137 0.17248 0.18033 0.18651 0.19998 Eigenvalues --- 0.20431 0.21568 0.22152 0.22470 0.22560 Eigenvalues --- 0.22810 0.23790 0.23929 0.24356 0.24501 Eigenvalues --- 0.25114 0.25742 0.26103 0.27644 0.27931 Eigenvalues --- 0.28882 0.29269 0.29625 0.31036 0.31853 Eigenvalues --- 0.32518 0.33059 0.34261 0.34406 0.34794 Eigenvalues --- 0.34952 0.35096 0.35229 0.35378 0.35443 Eigenvalues --- 0.35486 0.35706 0.35757 0.35852 0.35988 Eigenvalues --- 0.36155 0.37017 0.37475 0.38514 0.41820 Eigenvalues --- 0.42669 0.43783 0.44629 0.44709 0.45803 Eigenvalues --- 0.46208 0.46787 0.48444 0.48878 0.49713 Eigenvalues --- 0.49987 0.51480 0.51901 0.52372 0.53774 Eigenvalues --- 0.54791 0.55136 0.55884 0.59759 0.60144 Eigenvalues --- 0.64120 0.68868 1.29345 Eigenvalue 1 is 9.02D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50207 0.49976 0.48053 0.47821 0.05965 D92 D90 D4 D76 D99 1 0.05907 0.05677 -0.04907 -0.04664 -0.04649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.33244601D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03203 0.54730 0.42067 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038250 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 -0.00000 -0.00001 0.00000 -0.00001 3.29513 R2 3.23903 0.00000 0.00001 -0.00000 0.00001 3.23904 R3 2.53575 -0.00001 -0.00002 -0.00000 -0.00002 2.53573 R4 2.54981 0.00000 0.00001 0.00000 0.00001 2.54982 R5 1.84803 0.00001 0.00001 -0.00000 0.00001 1.84804 R6 2.60630 -0.00001 -0.00002 0.00000 -0.00002 2.60627 R7 2.56110 -0.00001 -0.00001 0.00000 -0.00001 2.56109 R8 2.49875 -0.00001 -0.00002 0.00000 -0.00002 2.49874 R9 2.55185 -0.00001 -0.00001 -0.00000 -0.00001 2.55184 R10 2.49601 0.00000 0.00001 -0.00000 0.00000 2.49601 R11 2.53398 0.00001 0.00002 -0.00000 0.00001 2.53400 R12 2.74945 0.00001 0.00001 -0.00000 0.00001 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00001 0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86573 0.00001 0.00001 0.00000 0.00001 2.86575 R19 2.05416 0.00000 0.00001 -0.00000 0.00001 2.05417 R20 2.06606 0.00000 0.00001 0.00000 0.00001 2.06606 R21 2.95002 0.00000 0.00000 -0.00001 -0.00000 2.95001 R22 2.77733 0.00000 0.00002 0.00000 0.00002 2.77735 R23 2.79945 0.00000 0.00003 0.00001 0.00004 2.79949 R24 2.78118 -0.00000 0.00000 0.00000 0.00001 2.78119 R25 2.98083 -0.00000 -0.00004 -0.00000 -0.00004 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04656 0.00000 0.00001 0.00000 0.00001 2.04657 R28 2.74561 -0.00000 0.00001 0.00000 0.00001 2.74562 R29 2.54392 -0.00001 -0.00002 -0.00000 -0.00003 2.54389 R30 2.05716 -0.00000 -0.00001 -0.00000 -0.00001 2.05715 R31 2.51869 0.00000 -0.00001 -0.00000 -0.00001 2.51868 R32 2.79270 0.00000 0.00001 0.00000 0.00001 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58559 -0.00000 -0.00001 -0.00000 -0.00001 2.58558 R35 2.04114 -0.00000 -0.00001 -0.00000 -0.00001 2.04113 R36 2.78779 0.00000 0.00001 0.00000 0.00001 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64712 -0.00000 -0.00001 0.00000 -0.00001 2.64711 R39 2.61846 0.00000 -0.00000 0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64608 0.00001 0.00002 -0.00000 0.00001 2.64609 R42 2.04859 0.00000 0.00001 -0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00001 -0.00000 0.00001 2.64376 R44 2.71729 0.00001 0.00003 -0.00000 0.00003 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04888 0.00000 0.00001 -0.00000 0.00001 2.04889 R47 2.04728 -0.00000 -0.00001 0.00000 -0.00001 2.04727 A1 1.55368 -0.00000 -0.00001 -0.00000 -0.00001 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79480 -0.00001 -0.00002 -0.00000 -0.00002 1.79479 A4 1.79502 -0.00001 -0.00002 0.00000 -0.00002 1.79501 A5 1.91221 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A6 2.09745 0.00000 0.00001 0.00000 0.00001 2.09747 A7 2.27350 -0.00000 -0.00001 -0.00000 -0.00001 2.27350 A8 1.94954 0.00000 0.00002 0.00000 0.00002 1.94956 A9 1.99854 0.00001 0.00003 -0.00000 0.00002 1.99857 A10 2.15964 -0.00001 -0.00001 -0.00000 -0.00001 2.15963 A11 2.12500 -0.00000 -0.00001 0.00000 -0.00001 2.12499 A12 1.92418 0.00001 0.00001 0.00000 0.00001 1.92419 A13 2.21699 -0.00001 -0.00002 0.00000 -0.00002 2.21697 A14 2.14201 -0.00000 0.00001 -0.00000 0.00001 2.14202 A15 1.92398 0.00002 0.00006 0.00000 0.00007 1.92404 A16 1.88824 -0.00001 -0.00002 -0.00000 -0.00002 1.88822 A17 1.90419 -0.00001 -0.00002 0.00000 -0.00002 1.90418 A18 1.96325 -0.00001 -0.00004 -0.00000 -0.00004 1.96321 A19 1.87323 -0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00001 0.00000 0.00001 1.91039 A21 1.97948 0.00000 0.00002 0.00000 0.00002 1.97950 A22 2.00569 -0.00000 -0.00001 0.00000 -0.00001 2.00568 A23 2.00206 -0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10862 0.00000 -0.00001 -0.00000 -0.00001 2.10861 A26 2.03181 0.00000 0.00003 0.00000 0.00003 2.03184 A27 2.14730 0.00000 0.00000 0.00000 0.00001 2.14731 A28 1.94766 -0.00000 -0.00002 -0.00000 -0.00003 1.94764 A29 2.07652 -0.00000 -0.00002 -0.00000 -0.00002 2.07649 A30 2.10660 0.00000 0.00001 0.00000 0.00002 2.10661 A31 2.10008 -0.00000 -0.00001 0.00000 -0.00000 2.10008 A32 2.08540 0.00000 0.00002 -0.00000 0.00001 2.08542 A33 2.09760 0.00000 -0.00001 0.00000 -0.00001 2.09759 A34 2.10962 0.00000 0.00001 0.00000 0.00001 2.10963 A35 2.07425 -0.00000 0.00000 0.00000 0.00001 2.07425 A36 2.08177 0.00000 -0.00000 -0.00000 -0.00001 2.08177 A37 2.01785 0.00000 -0.00002 -0.00000 -0.00003 2.01782 A38 2.06516 -0.00000 0.00001 0.00000 0.00001 2.06517 A39 2.18077 0.00000 0.00002 0.00000 0.00002 2.18079 A40 2.15293 0.00000 0.00002 0.00001 0.00003 2.15296 A41 2.06055 0.00000 0.00001 0.00000 0.00001 2.06056 A42 2.12882 -0.00000 0.00001 0.00000 0.00001 2.12883 A43 2.08534 -0.00000 -0.00002 -0.00000 -0.00003 2.08531 A44 2.18386 0.00000 -0.00000 0.00000 0.00000 2.18386 A45 2.03207 0.00000 0.00003 -0.00000 0.00003 2.03210 A46 2.12826 -0.00000 0.00003 -0.00000 0.00003 2.12829 A47 1.93503 -0.00000 -0.00001 0.00000 -0.00001 1.93502 A48 1.94962 -0.00000 -0.00003 -0.00000 -0.00003 1.94958 A49 1.99285 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19237 -0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A52 1.93213 0.00001 0.00002 0.00000 0.00002 1.93215 A53 2.09992 -0.00000 -0.00002 0.00000 -0.00001 2.09991 A54 2.25114 -0.00000 -0.00000 -0.00000 -0.00001 2.25113 A55 1.99651 -0.00001 -0.00003 -0.00000 -0.00003 1.99649 A56 2.07836 0.00000 0.00001 -0.00000 0.00001 2.07837 A57 2.20830 0.00000 0.00001 0.00000 0.00002 2.20832 A58 2.11658 0.00000 0.00002 0.00000 0.00002 2.11660 A59 2.08747 -0.00000 -0.00001 -0.00000 -0.00001 2.08747 A60 2.07914 -0.00000 -0.00001 -0.00000 -0.00001 2.07912 A61 2.10661 0.00000 0.00001 -0.00000 0.00001 2.10662 A62 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07527 -0.00000 -0.00001 0.00000 -0.00001 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10222 0.00000 0.00002 -0.00000 0.00002 2.10225 A66 2.09386 -0.00000 -0.00003 0.00000 -0.00003 2.09383 A67 2.10004 -0.00000 -0.00002 0.00000 -0.00002 2.10003 A68 2.09089 0.00000 0.00001 -0.00000 0.00001 2.09089 A69 2.09226 0.00000 0.00001 0.00000 0.00001 2.09227 A70 2.08729 0.00000 0.00000 -0.00000 0.00000 2.08729 A71 2.09340 -0.00000 -0.00002 0.00000 -0.00002 2.09338 A72 2.10249 0.00000 0.00002 -0.00000 0.00002 2.10251 A73 2.10618 0.00000 0.00001 0.00000 0.00001 2.10620 A74 2.07836 -0.00000 -0.00001 -0.00000 -0.00002 2.07835 A75 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14171 -0.00000 -0.00002 -0.00000 -0.00002 3.14169 A77 3.14150 0.00001 0.00012 0.00001 0.00014 3.14164 D1 0.00859 -0.00000 -0.00002 0.00000 -0.00001 0.00857 D2 3.13743 0.00000 0.00018 -0.00001 0.00017 3.13760 D3 -0.00895 -0.00000 -0.00001 0.00000 -0.00001 -0.00896 D4 3.13212 -0.00000 0.00003 -0.00000 0.00002 3.13214 D5 -0.89825 -0.00000 -0.00004 0.00000 -0.00004 -0.89829 D6 1.64395 0.00000 -0.00003 -0.00000 -0.00003 1.64392 D7 2.86351 -0.00000 -0.00005 0.00000 -0.00005 2.86345 D8 -0.00670 -0.00000 -0.00002 -0.00000 -0.00002 -0.00672 D9 3.13452 0.00000 0.00006 -0.00000 0.00006 3.13458 D10 0.00550 -0.00000 -0.00001 0.00000 -0.00001 0.00549 D11 -3.13143 -0.00000 -0.00002 0.00001 -0.00001 -3.13144 D12 -0.00126 -0.00000 -0.00005 -0.00000 -0.00005 -0.00131 D13 3.13361 0.00000 0.00010 0.00001 0.00011 3.13372 D14 0.00503 0.00000 0.00004 0.00000 0.00005 0.00507 D15 -3.13620 -0.00000 -0.00003 0.00000 -0.00003 -3.13623 D16 -0.00285 0.00000 0.00004 0.00000 0.00004 -0.00281 D17 3.13432 0.00000 0.00004 -0.00000 0.00004 3.13436 D18 -3.13683 -0.00000 -0.00013 -0.00001 -0.00014 -3.13697 D19 0.00034 -0.00000 -0.00012 -0.00002 -0.00014 0.00020 D20 -0.82709 -0.00000 -0.00011 -0.00000 -0.00012 -0.82721 D21 -2.98046 -0.00000 -0.00009 0.00000 -0.00009 -2.98055 D22 1.22576 0.00000 -0.00008 -0.00000 -0.00008 1.22568 D23 2.30620 -0.00000 0.00007 0.00001 0.00008 2.30628 D24 0.15283 -0.00000 0.00009 0.00002 0.00011 0.15294 D25 -1.92414 0.00000 0.00010 0.00002 0.00012 -1.92402 D26 -0.00565 0.00000 0.00003 -0.00000 0.00003 -0.00562 D27 -3.13525 -0.00000 -0.00015 0.00001 -0.00014 -3.13539 D28 -0.00154 -0.00000 -0.00004 0.00000 -0.00004 -0.00158 D29 -3.13788 -0.00000 -0.00003 0.00000 -0.00003 -3.13791 D30 1.20818 -0.00000 -0.00009 -0.00000 -0.00009 1.20809 D31 -1.29133 -0.00000 -0.00010 -0.00000 -0.00011 -1.29143 D32 -2.59546 -0.00000 -0.00007 0.00000 -0.00007 -2.59553 D33 -2.96595 0.00000 -0.00009 -0.00000 -0.00010 -2.96605 D34 0.81772 0.00000 -0.00011 -0.00000 -0.00011 0.81761 D35 -0.48642 0.00000 -0.00008 -0.00000 -0.00008 -0.48649 D36 -0.86370 -0.00000 -0.00011 -0.00000 -0.00011 -0.86381 D37 2.91998 -0.00000 -0.00012 -0.00001 -0.00013 2.91985 D38 1.61584 -0.00000 -0.00009 -0.00000 -0.00009 1.61575 D39 -0.03987 -0.00000 0.00003 0.00001 0.00004 -0.03983 D40 -2.56008 0.00000 0.00002 0.00001 0.00002 -2.56006 D41 2.45077 0.00000 0.00006 0.00001 0.00006 2.45083 D42 -0.06945 0.00000 0.00004 0.00001 0.00005 -0.06940 D43 0.07403 0.00000 0.00006 -0.00001 0.00005 0.07408 D44 2.66961 0.00000 0.00004 -0.00001 0.00003 2.66964 D45 -2.39759 -0.00000 0.00004 -0.00001 0.00003 -2.39756 D46 0.19799 -0.00000 0.00002 -0.00001 0.00001 0.19800 D47 -2.86943 -0.00000 -0.00013 -0.00001 -0.00014 -2.86957 D48 0.28725 0.00000 -0.00011 -0.00001 -0.00012 0.28713 D49 -0.28043 -0.00000 -0.00011 -0.00001 -0.00012 -0.28055 D50 2.87625 0.00000 -0.00009 -0.00001 -0.00010 2.87615 D51 2.30029 -0.00000 -0.00015 -0.00001 -0.00017 2.30013 D52 -0.82622 -0.00000 -0.00013 -0.00002 -0.00015 -0.82636 D53 0.06103 -0.00000 0.00012 0.00002 0.00014 0.06117 D54 3.06589 -0.00000 0.00012 0.00000 0.00013 3.06601 D55 -2.48529 -0.00000 0.00009 0.00002 0.00011 -2.48519 D56 0.51956 -0.00000 0.00010 0.00000 0.00010 0.51966 D57 1.22814 0.00000 0.00014 0.00002 0.00017 1.22831 D58 -2.05019 0.00000 0.00015 0.00001 0.00016 -2.05003 D59 -0.20687 0.00000 0.00007 0.00000 0.00007 -0.20680 D60 -2.55879 0.00000 0.00010 0.00000 0.00010 -2.55869 D61 2.32187 -0.00000 0.00001 -0.00001 0.00000 2.32187 D62 -0.03004 0.00000 0.00004 -0.00000 0.00003 -0.03001 D63 3.13390 -0.00000 -0.00001 -0.00000 -0.00001 3.13389 D64 -0.21016 0.00000 0.00005 0.00000 0.00005 -0.21011 D65 -0.02289 -0.00000 -0.00003 0.00000 -0.00003 -0.02292 D66 2.91624 -0.00000 0.00002 0.00001 0.00003 2.91627 D67 -2.83413 0.00000 0.00010 0.00001 0.00011 -2.83403 D68 0.50731 -0.00000 0.00006 0.00001 0.00007 0.50738 D69 0.50580 0.00000 0.00004 0.00001 0.00005 0.50585 D70 -2.43594 -0.00000 0.00000 0.00001 0.00002 -2.43593 D71 -0.27004 -0.00000 -0.00006 -0.00001 -0.00007 -0.27011 D72 2.65671 0.00000 -0.00002 -0.00002 -0.00004 2.65667 D73 2.74737 0.00000 -0.00001 -0.00001 -0.00002 2.74735 D74 -0.25195 0.00000 -0.00001 0.00001 -0.00001 -0.25195 D75 -0.11146 -0.00000 -0.00037 0.00002 -0.00035 -0.11181 D76 3.01668 0.00000 -0.00017 0.00001 -0.00015 3.01652 D77 1.20816 -0.00000 -0.00035 0.00002 -0.00033 1.20783 D78 -1.94689 0.00000 -0.00014 0.00001 -0.00013 -1.94703 D79 -2.72888 -0.00000 -0.00037 0.00002 -0.00035 -2.72922 D80 0.39926 0.00000 -0.00016 0.00001 -0.00015 0.39910 D81 0.00797 0.00000 0.00003 -0.00000 0.00003 0.00799 D82 -3.13934 0.00000 0.00002 -0.00000 0.00001 -3.13932 D83 -3.13304 0.00000 -0.00001 0.00000 -0.00001 -3.13305 D84 0.00284 0.00000 -0.00002 0.00000 -0.00002 0.00282 D85 -3.06423 -0.00000 -0.00028 0.00001 -0.00028 -3.06451 D86 0.07870 -0.00000 -0.00029 0.00001 -0.00028 0.07842 D87 0.08332 0.00000 -0.00027 0.00001 -0.00027 0.08305 D88 -3.05694 0.00000 -0.00028 0.00001 -0.00027 -3.05721 D89 -3.13565 -0.00000 -0.00003 0.00000 -0.00003 -3.13568 D90 0.01129 -0.00000 -0.00006 0.00000 -0.00006 0.01123 D91 0.00460 -0.00000 -0.00002 -0.00000 -0.00002 0.00458 D92 -3.13164 -0.00000 -0.00005 -0.00000 -0.00005 -3.13169 D93 3.13666 0.00000 0.00007 -0.00000 0.00007 3.13673 D94 -0.00380 -0.00000 0.00001 0.00000 0.00001 -0.00379 D95 -0.00362 0.00000 0.00007 0.00000 0.00007 -0.00355 D96 3.13911 -0.00000 -0.00000 0.00000 0.00000 3.13911 D97 -0.00231 -0.00000 -0.00003 0.00000 -0.00002 -0.00233 D98 -3.14136 -0.00000 -0.00002 0.00000 -0.00002 -3.14138 D99 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D100 -0.00504 0.00000 0.00001 0.00000 0.00001 -0.00503 D101 -0.00102 0.00000 0.00003 -0.00000 0.00003 -0.00098 D102 -3.14113 0.00000 0.00005 -0.00000 0.00005 -3.14108 D103 3.13805 -0.00000 0.00002 -0.00000 0.00002 3.13807 D104 -0.00207 0.00000 0.00004 -0.00000 0.00004 -0.00203 D105 0.00198 0.00000 0.00001 -0.00000 0.00001 0.00199 D106 -3.14074 0.00000 0.00001 -0.00000 0.00001 -3.14073 D107 -3.14109 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D108 -0.00062 0.00000 -0.00001 -0.00000 -0.00001 -0.00063 D109 0.00037 -0.00000 -0.00006 0.00000 -0.00006 0.00031 D110 3.14081 0.00000 0.00001 -0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00006 0.00000 -0.00006 -3.14015 D112 0.00035 0.00000 0.00001 -0.00000 0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001854 0.000006 NO RMS Displacement 0.000383 0.000004 NO Predicted change in Energy=-8.357131D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649236 5.299984 7.297945 2 9 0 -1.111954 7.919184 3.843854 3 9 0 3.888119 9.620456 3.884640 4 8 0 3.115761 5.624269 4.903846 5 1 0 3.257060 5.387583 3.965559 6 7 0 5.254127 7.458815 0.949441 7 7 0 4.347776 6.054531 2.457113 8 7 0 4.950358 7.089303 3.081335 9 7 0 2.054734 7.542564 8.479399 10 7 0 -0.391093 9.414524 15.446032 11 6 0 4.553202 6.322036 1.180070 12 6 0 5.482261 7.915749 2.169104 13 6 0 4.939601 7.173776 4.533794 14 6 0 3.540195 6.926790 5.063320 15 6 0 2.419434 8.004985 4.927823 16 6 0 1.063705 7.508300 4.596267 17 6 0 0.116962 8.358594 4.155703 18 6 0 0.344954 9.789963 4.256568 19 6 0 1.632443 10.179372 4.202708 20 6 0 2.658144 9.344019 4.365654 21 6 0 3.076214 7.577494 6.296752 22 6 0 2.297337 6.917376 7.365209 23 6 0 1.011172 5.521789 8.873240 24 6 0 1.324725 6.764750 9.351558 25 6 0 0.953774 7.318419 10.667679 26 6 0 0.292091 6.537658 11.625075 27 6 0 -0.056990 7.071868 12.855003 28 6 0 0.257866 8.405311 13.143971 29 6 0 0.921719 9.195041 12.199049 30 6 0 1.265140 8.650088 10.970858 31 6 0 -0.101646 8.964279 14.419117 32 1 0 4.184378 5.675280 0.397226 33 1 0 6.010631 8.819201 2.437064 34 1 0 0.834893 6.457516 4.724254 35 1 0 -0.486921 10.425768 4.554524 36 1 0 3.703396 8.371703 6.689419 37 1 0 0.448205 4.732581 9.349556 38 1 0 0.049242 5.501694 11.415597 39 1 0 -0.568588 6.464172 13.592685 40 1 0 1.163207 10.226580 12.429608 41 1 0 1.778726 9.252310 10.231101 42 1 0 5.326256 8.148607 4.819829 43 1 0 5.585144 6.391718 4.942447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139566 0.000000 3 F 5.943881 5.281734 0.000000 4 O 2.826228 4.925830 4.195811 0.000000 5 H 3.701023 5.050951 4.280420 0.977941 0.000000 6 N 7.613100 7.008321 3.892822 4.855460 4.168363 7 N 5.593310 5.933687 3.868455 2.772993 1.977344 8 N 5.646137 6.166180 2.860137 2.972140 2.558312 9 N 2.566988 5.626548 5.365700 4.194068 5.144344 10 N 9.353272 11.720334 12.329632 11.738898 12.701438 11 C 6.848796 6.460698 4.317014 4.052113 3.211251 12 C 6.916598 6.803564 2.896615 4.281357 3.817119 13 C 4.688084 6.136202 2.741032 2.421633 2.518793 14 C 3.348996 4.910645 2.960772 1.379180 1.911649 15 C 3.678004 3.695004 2.419713 2.480576 2.911763 16 C 3.538159 2.338471 3.597906 2.802697 3.115452 17 C 4.645067 1.341852 3.985899 4.126627 4.327040 18 C 5.577727 2.406809 3.566662 5.044735 5.286398 19 C 5.778339 3.573366 2.345555 4.841569 5.065260 20 C 5.096121 4.063997 1.349307 3.786239 4.021463 21 C 2.868049 4.865616 3.263612 2.399341 3.203572 22 C 1.743708 5.002682 4.685251 2.898319 3.849539 23 C 1.714024 5.962374 7.068381 4.493983 5.398829 24 C 2.543260 6.132286 6.679314 4.928554 5.885532 25 C 3.989092 7.154910 7.740760 6.384834 7.345180 26 C 4.700822 8.026666 9.074656 7.347265 8.293485 27 C 6.077143 9.112174 10.125541 8.682326 9.635453 28 C 6.764243 9.413018 10.019507 9.154311 10.116575 29 C 6.302505 8.693269 8.837980 8.413336 9.367012 30 C 4.986082 7.548443 7.618144 7.027732 7.980345 31 C 8.197789 10.674697 11.283794 10.585262 11.547750 32 H 7.361230 6.705631 5.273920 4.631864 3.698065 33 H 7.418546 7.315758 2.691198 4.967181 4.657730 34 H 2.937163 2.588782 4.475636 2.434936 2.754500 35 H 6.193803 2.679307 4.498694 6.012965 6.304569 36 H 3.745042 5.611561 3.075758 3.328961 4.064923 37 H 2.444080 6.549908 8.098742 5.260732 6.107874 38 H 4.422185 8.032679 9.403003 7.198712 8.112101 39 H 6.774793 9.871779 11.138693 9.475008 10.415190 40 H 7.130325 9.176906 8.989383 9.034978 9.971972 41 H 4.923521 7.136539 6.697958 6.582552 7.508569 42 H 5.270313 6.515805 2.260344 3.356432 3.554518 43 H 4.715043 6.956377 3.797841 2.586179 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181894 6.613638 6.142407 0.000000 10 N 15.679427 14.228789 13.668338 7.617105 0.000000 11 C 1.355269 1.320832 2.088359 7.811032 15.411917 12 C 1.322275 2.198668 1.340933 7.190760 14.595185 13 C 3.609399 2.432195 1.454953 4.901658 12.349663 14 C 4.488275 2.864496 2.437875 3.775627 11.377370 15 C 4.915416 3.691502 3.263981 3.600073 10.978095 16 C 5.555306 4.180257 4.192451 4.007745 11.111594 17 C 6.122106 5.108200 5.111466 4.807828 11.350974 18 C 6.361708 5.763166 5.466670 5.080005 11.219929 19 C 5.576896 5.237790 4.670606 5.041941 11.449542 20 C 4.686538 4.161505 3.462292 4.531251 11.492501 21 C 5.775043 4.321934 3.753618 2.410101 9.955211 22 C 7.085043 5.388711 5.041790 1.300436 8.874858 23 C 9.194636 7.251443 7.177774 2.308173 7.766680 24 C 9.301478 7.561522 7.250258 1.377886 6.863523 25 C 10.628118 8.973854 8.577749 2.459863 5.388412 26 C 11.808450 10.036609 9.746756 3.743264 4.831440 27 C 13.042243 11.338124 10.981731 4.881275 3.509002 28 C 13.212306 11.681715 11.180697 5.072603 2.595986 29 C 12.179405 10.793794 10.188070 4.224950 3.509209 30 C 10.851726 9.419311 8.846550 2.838563 4.832665 31 C 14.573363 13.090208 12.553230 6.476999 1.158039 32 H 2.151814 2.100872 3.128998 8.564090 16.167357 33 H 2.153130 3.226282 2.128806 7.334080 14.511020 34 H 5.897579 4.200318 4.476090 4.094686 11.189435 35 H 7.399937 6.846981 6.547235 5.493407 10.938772 36 H 6.015436 4.867949 4.027124 2.570911 9.722684 37 H 10.054411 8.028697 8.069332 3.351733 7.732531 38 H 11.851648 9.951756 9.798028 4.099805 5.634584 39 H 13.955104 12.179466 11.888567 5.847260 3.488693 40 H 12.497615 11.269345 10.562917 4.858283 3.489140 41 H 10.071954 8.789807 8.115233 2.463306 5.650657 42 H 3.932037 3.305300 2.070213 4.945968 12.132882 43 H 4.146367 2.796723 2.086459 5.128183 12.457049 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058515 3.623003 1.516489 0.000000 15 C 4.629356 4.123034 2.682799 1.561080 0.000000 16 C 5.025357 5.057744 3.890807 2.586367 1.481427 17 C 5.716834 5.738390 4.980421 3.819994 2.454095 18 C 6.261047 5.853385 5.294532 4.365567 2.817835 19 C 5.704929 4.907202 4.481129 3.867746 2.423449 20 C 4.782424 3.852328 3.153296 2.666036 1.471743 21 C 5.471572 4.789671 2.596770 1.469710 1.577363 22 C 6.610544 6.175759 3.881264 2.616004 2.671825 23 C 8.507128 8.406374 6.082138 4.783876 4.869885 24 C 8.797288 8.378398 6.037009 4.829446 4.722923 25 C 10.196243 9.648304 7.316575 6.184803 5.963679 26 C 11.282805 10.874391 8.502368 7.332000 7.178566 27 C 12.574584 12.065814 9.706638 8.583187 8.357246 28 C 12.881183 12.164772 9.877776 8.846278 8.505158 29 C 11.952394 11.092111 8.887351 7.932213 7.518650 30 C 10.587290 9.787453 7.557576 6.560841 6.186018 31 C 14.280106 13.503417 11.240093 10.244282 9.867155 32 H 1.080356 3.137476 4.463972 4.873775 5.391555 33 H 3.152772 1.080372 2.872422 4.072039 4.445619 34 H 5.138619 5.500296 4.171082 2.766557 2.224156 35 H 7.323278 6.900838 6.326375 5.359047 3.800847 36 H 5.939380 4.879088 2.758614 2.181423 2.210489 37 H 9.279971 9.329157 7.023079 5.722480 5.843466 38 H 11.212699 10.992860 8.606432 7.387088 7.346800 39 H 13.428549 13.008384 10.625779 9.478722 9.294203 40 H 12.381019 11.369789 9.269554 8.414326 7.924037 41 H 9.909863 8.972088 6.838914 5.934373 5.485534 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901953 3.166178 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332827 0.000000 21 C 2.635646 3.735154 4.064130 3.638580 2.650383 22 C 3.088377 4.139090 4.661244 4.591744 3.875062 23 C 4.716087 5.576937 6.322564 6.625174 6.135168 24 C 4.820144 5.567399 6.005896 6.185870 5.769738 25 C 6.075375 6.647409 6.897936 7.102217 6.835455 26 C 7.137343 7.690123 8.054513 8.375569 8.134682 27 C 8.345846 8.795666 9.026776 9.347351 9.198025 28 C 8.632337 8.989493 8.995041 9.218619 9.148844 29 C 7.788937 8.126665 7.985586 8.087985 8.024926 30 C 6.479172 6.917342 6.872245 6.948488 6.786068 31 C 9.998315 10.283594 10.205813 10.433530 10.432294 32 H 5.543510 6.153877 6.823952 6.425022 5.615822 33 H 5.554521 6.156396 6.029335 4.912850 3.903084 34 H 1.082996 2.110159 3.400584 3.841914 3.432890 35 H 3.304211 2.190192 1.088596 2.162450 3.331259 36 H 3.477746 4.391173 4.382848 3.706784 2.727239 37 H 5.538701 6.343012 7.178182 7.586830 7.140621 38 H 7.180449 7.802084 8.350352 8.741450 8.442246 39 H 9.202723 9.649634 9.952814 10.335324 10.190359 40 H 8.292175 8.546432 8.225494 8.240406 8.248703 41 H 5.941732 6.361655 6.167643 6.101014 5.931716 42 H 4.316169 5.255654 5.274911 4.260176 2.958735 43 H 4.670118 5.864178 6.283159 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613877 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539918 1.475238 0.000000 26 C 6.101117 4.723522 3.020209 2.507346 1.401435 27 C 7.285828 5.975330 4.404333 3.778569 2.422152 28 C 7.450690 6.306147 5.207812 4.267555 2.792426 29 C 6.488098 5.517798 4.955984 3.765227 2.422361 30 C 5.126180 4.131396 3.775017 2.485997 1.400788 31 C 8.831466 7.726743 6.621620 5.705490 4.230373 32 H 6.296891 7.325060 9.051829 9.462802 10.891230 33 H 5.004980 6.456942 8.791580 8.601669 9.775846 34 H 2.958144 3.053662 4.256847 4.663290 6.006629 35 H 4.883028 5.287803 6.704074 6.300528 7.007274 36 H 1.085502 2.132783 4.487667 3.915017 4.949382 37 H 4.931488 3.482851 1.080120 2.213143 2.946117 38 H 6.298736 4.843937 2.718325 2.735401 2.162880 39 H 8.231325 6.870253 5.065263 4.654260 3.406315 40 H 6.949042 6.155097 5.899654 4.635164 3.406707 41 H 4.468511 3.732856 4.043478 2.677251 2.147343 42 H 2.751393 4.143578 6.476903 6.201926 7.348820 43 H 3.087869 4.117738 6.093368 6.142523 7.422038 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428170 1.399018 0.000000 30 C 2.416027 2.790843 2.407683 1.386854 0.000000 31 C 3.721585 2.455538 1.437947 2.455450 3.722541 32 H 11.914620 13.233890 13.614333 12.740356 11.365435 33 H 11.060139 12.182063 12.161557 11.015200 9.765957 34 H 6.922600 8.202559 8.661322 7.960788 6.634196 35 H 8.106600 8.962781 8.855256 7.870052 6.884193 36 H 6.273868 7.337881 7.316697 6.226687 4.934908 37 H 2.908721 4.244484 5.284199 5.315767 4.317738 38 H 1.084471 2.132750 3.385527 3.875026 3.404201 39 H 2.148874 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147221 1.083366 42 H 8.616806 9.731533 9.749145 8.657243 7.387781 43 H 8.526150 9.741911 9.984961 9.069974 7.752703 31 32 33 34 35 31 C 0.000000 32 H 15.026674 0.000000 33 H 13.451787 4.168978 0.000000 34 H 10.057403 5.527577 6.131644 0.000000 35 H 9.979709 7.853108 7.020177 4.186051 0.000000 36 H 8.635840 6.862487 4.858612 3.969168 5.131834 37 H 6.626466 9.746378 9.768500 4.951601 7.501945 38 H 4.586218 11.770045 11.276438 6.804771 8.462168 39 H 2.674240 14.047532 13.163592 8.978802 9.868600 40 H 2.674211 13.214387 11.195051 8.584062 8.048574 41 H 4.599809 10.737197 8.879393 6.247165 6.223640 42 H 11.057748 5.194290 2.568196 4.800132 6.248910 43 H 11.347464 4.809829 3.514350 4.755714 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627711 2.240364 0.000000 39 H 8.339281 4.694296 2.459226 0.000000 40 H 6.545449 6.338925 4.959202 4.302043 0.000000 41 H 4.125935 4.793262 4.296657 4.958209 2.482236 42 H 2.485722 7.482182 8.851959 10.702781 8.919512 43 H 3.242411 6.968751 8.563879 10.616039 9.503540 41 42 43 41 H 0.000000 42 H 6.563917 0.000000 43 H 7.116296 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278184 0.0637802 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4416065845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000002 -0.000122 0.000088 Rot= 1.000000 0.000002 -0.000005 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3291 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3312 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000000053 -0.000001302 2 9 -0.000000010 0.000001379 -0.000000190 3 9 0.000000071 0.000001425 0.000001155 4 8 0.000000000 0.000000500 -0.000000536 5 1 0.000000139 0.000001286 -0.000000816 6 7 0.000000304 0.000002705 0.000000082 7 7 0.000000189 0.000001673 -0.000000224 8 7 0.000000264 0.000001355 -0.000000337 9 7 -0.000000281 -0.000000434 0.000000324 10 7 -0.000000729 -0.000003585 0.000000757 11 6 0.000000631 0.000002540 -0.000000294 12 6 0.000000470 0.000002032 0.000000405 13 6 0.000000195 0.000001008 0.000000179 14 6 0.000000343 0.000001239 -0.000000266 15 6 -0.000000235 0.000000929 0.000000130 16 6 0.000000586 0.000000894 0.000000063 17 6 0.000000430 0.000001429 0.000000225 18 6 0.000000243 0.000001345 0.000000947 19 6 0.000000579 0.000000862 0.000001240 20 6 0.000000060 0.000001099 0.000000463 21 6 -0.000000112 -0.000000045 -0.000000079 22 6 0.000000136 -0.000000404 -0.000000550 23 6 -0.000000262 -0.000000780 -0.000000747 24 6 -0.000000093 -0.000001044 -0.000000492 25 6 -0.000000345 -0.000001635 -0.000000246 26 6 -0.000000361 -0.000002078 -0.000000581 27 6 -0.000000561 -0.000002718 -0.000000359 28 6 -0.000000540 -0.000002626 0.000000304 29 6 -0.000000281 -0.000002141 0.000000515 30 6 -0.000000282 -0.000001624 0.000000427 31 6 -0.000000283 -0.000003310 0.000000045 32 1 0.000000450 0.000002788 -0.000000572 33 1 0.000000370 0.000001757 0.000000820 34 1 0.000000141 0.000001101 -0.000000531 35 1 0.000000144 0.000001139 0.000000911 36 1 0.000000069 0.000000001 0.000000375 37 1 -0.000000289 -0.000001039 -0.000001363 38 1 -0.000000390 -0.000001924 -0.000001102 39 1 -0.000000532 -0.000002850 -0.000000749 40 1 -0.000000333 -0.000002367 0.000001039 41 1 -0.000000206 -0.000001407 0.000000785 42 1 0.000000237 0.000000719 0.000000460 43 1 0.000000088 0.000000859 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000131 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 102 120 122 123 124 131 134 136 137 156 157 165 167 173 174 175 182 184 186 188 189 DE= -8.34D-09 DEPred=-8.36D-09 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00002 0.00097 0.00186 0.00276 0.00425 Eigenvalues --- 0.00769 0.01058 0.01445 0.01492 0.01660 Eigenvalues --- 0.01755 0.01827 0.01837 0.01951 0.02001 Eigenvalues --- 0.02031 0.02081 0.02099 0.02123 0.02144 Eigenvalues --- 0.02156 0.02173 0.02206 0.02216 0.02260 Eigenvalues --- 0.02454 0.02473 0.02591 0.02717 0.02992 Eigenvalues --- 0.03320 0.03570 0.03728 0.04504 0.05092 Eigenvalues --- 0.05279 0.05589 0.06067 0.06743 0.06963 Eigenvalues --- 0.07527 0.07961 0.08830 0.09966 0.10218 Eigenvalues --- 0.11730 0.12389 0.13298 0.14118 0.14373 Eigenvalues --- 0.15097 0.15284 0.15750 0.15906 0.15986 Eigenvalues --- 0.16164 0.17034 0.17447 0.18677 0.19455 Eigenvalues --- 0.20186 0.21625 0.21727 0.22360 0.22518 Eigenvalues --- 0.22721 0.23709 0.23763 0.24036 0.24398 Eigenvalues --- 0.25167 0.25640 0.26011 0.26213 0.27642 Eigenvalues --- 0.28394 0.29561 0.30496 0.30825 0.31262 Eigenvalues --- 0.32637 0.33301 0.34247 0.34333 0.34703 Eigenvalues --- 0.34872 0.35055 0.35232 0.35271 0.35411 Eigenvalues --- 0.35440 0.35473 0.35733 0.35840 0.36026 Eigenvalues --- 0.36226 0.36445 0.37237 0.38081 0.40609 Eigenvalues --- 0.42594 0.43047 0.45011 0.45148 0.45800 Eigenvalues --- 0.46169 0.47231 0.48415 0.48785 0.49133 Eigenvalues --- 0.49884 0.50935 0.51163 0.52433 0.53015 Eigenvalues --- 0.53846 0.54963 0.55890 0.59395 0.59596 Eigenvalues --- 0.63622 0.68971 1.29026 Eigenvalue 1 is 1.95D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.48529 0.47781 0.45241 0.44494 -0.13168 D80 D78 D75 D79 D77 1 -0.11364 -0.11272 -0.10516 -0.08712 -0.08620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.54379359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60664 0.00441 0.38894 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 A1 1.55367 -0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A26 2.03184 -0.00000 0.00000 0.00000 0.00000 2.03184 A27 2.14731 0.00000 -0.00000 -0.00000 -0.00000 2.14731 A28 1.94764 -0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 -0.00000 -0.00000 0.00000 -0.00000 2.07649 A30 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A31 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A32 2.08542 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 0.00000 -0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 -0.00000 -0.00000 -0.00000 -0.00000 2.01782 A38 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06518 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 0.00000 -0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 -0.00000 -0.00000 2.12883 A43 2.08531 0.00000 -0.00000 0.00000 0.00000 2.08532 A44 2.18386 -0.00000 -0.00000 -0.00000 -0.00000 2.18386 A45 2.03210 0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12829 -0.00000 -0.00000 -0.00000 -0.00000 2.12829 A47 1.93502 0.00000 -0.00000 -0.00000 -0.00000 1.93502 A48 1.94958 0.00000 0.00000 0.00000 0.00000 1.94958 A49 1.99285 0.00000 -0.00000 0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.09991 -0.00000 -0.00000 0.00000 -0.00000 2.09990 A54 2.25113 0.00000 0.00000 -0.00000 0.00000 2.25113 A55 1.99649 0.00000 -0.00000 0.00000 0.00000 1.99649 A56 2.07837 0.00000 -0.00000 0.00000 0.00000 2.07837 A57 2.20832 -0.00000 0.00000 -0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 0.00000 -0.00000 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3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14164 D1 0.00857 -0.00000 -0.00000 0.00000 0.00000 0.00857 D2 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D3 -0.00896 0.00000 0.00000 -0.00000 0.00000 -0.00895 D4 3.13214 -0.00000 0.00001 -0.00000 0.00001 3.13215 D5 -0.89829 -0.00000 -0.00000 0.00000 0.00000 -0.89829 D6 1.64392 0.00000 -0.00000 0.00001 0.00000 1.64393 D7 2.86345 -0.00000 -0.00000 0.00000 0.00000 2.86346 D8 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 0.00000 -0.00000 0.00000 3.13458 D10 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D11 -3.13144 -0.00000 -0.00000 -0.00000 -0.00000 -3.13144 D12 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D13 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D14 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D15 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D18 -3.13697 0.00000 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-0.86381 0.00000 0.00000 -0.00000 -0.00000 -0.86381 D37 2.91985 -0.00000 -0.00000 -0.00000 -0.00000 2.91985 D38 1.61575 -0.00000 -0.00000 -0.00000 -0.00000 1.61575 D39 -0.03983 -0.00000 0.00000 -0.00000 -0.00000 -0.03983 D40 -2.56006 -0.00000 -0.00000 -0.00000 -0.00000 -2.56006 D41 2.45083 0.00000 0.00000 -0.00000 0.00000 2.45083 D42 -0.06940 -0.00000 -0.00000 -0.00000 -0.00000 -0.06940 D43 0.07408 -0.00000 -0.00000 -0.00000 -0.00000 0.07408 D44 2.66964 -0.00000 0.00000 -0.00000 -0.00000 2.66964 D45 -2.39756 -0.00000 0.00000 0.00000 0.00000 -2.39756 D46 0.19800 -0.00000 0.00000 0.00000 0.00000 0.19800 D47 -2.86957 -0.00000 -0.00000 0.00000 0.00000 -2.86957 D48 0.28713 -0.00000 -0.00000 0.00000 0.00000 0.28713 D49 -0.28055 0.00000 -0.00000 0.00000 0.00000 -0.28055 D50 2.87615 0.00000 0.00000 0.00000 0.00000 2.87615 D51 2.30013 0.00000 -0.00000 0.00000 0.00000 2.30013 D52 -0.82636 0.00000 -0.00000 0.00000 0.00000 -0.82636 D53 0.06117 -0.00000 0.00000 -0.00000 -0.00000 0.06117 D54 3.06601 0.00000 0.00000 -0.00000 0.00000 3.06601 D55 -2.48519 -0.00000 0.00000 -0.00000 -0.00000 -2.48519 D56 0.51966 0.00000 0.00000 -0.00000 0.00000 0.51966 D57 1.22831 -0.00000 0.00000 -0.00000 -0.00000 1.22831 D58 -2.05003 0.00000 0.00000 -0.00000 -0.00000 -2.05003 D59 -0.20680 0.00000 0.00000 0.00000 0.00000 -0.20680 D60 -2.55869 0.00000 0.00000 -0.00000 0.00000 -2.55869 D61 2.32187 0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 -0.00000 0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D66 2.91627 -0.00000 -0.00000 -0.00000 -0.00000 2.91627 D67 -2.83403 -0.00000 0.00000 -0.00000 -0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 -0.00000 -0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 0.00000 0.00000 -0.27011 D72 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 D73 2.74735 0.00000 -0.00000 0.00000 0.00000 2.74735 D74 -0.25195 -0.00000 -0.00000 0.00000 -0.00000 -0.25196 D75 -0.11181 -0.00000 0.00000 -0.00000 -0.00000 -0.11181 D76 3.01652 -0.00000 0.00001 -0.00000 0.00000 3.01652 D77 1.20783 -0.00000 0.00000 -0.00000 -0.00000 1.20783 D78 -1.94703 0.00000 0.00001 -0.00000 0.00000 -1.94703 D79 -2.72922 -0.00000 0.00000 -0.00000 -0.00000 -2.72922 D80 0.39910 0.00000 0.00001 -0.00000 0.00000 0.39910 D81 0.00799 -0.00000 -0.00000 0.00000 -0.00000 0.00799 D82 -3.13932 -0.00000 0.00000 -0.00000 0.00000 -3.13932 D83 -3.13305 0.00000 -0.00001 0.00000 -0.00001 -3.13306 D84 0.00282 -0.00000 -0.00000 -0.00000 -0.00001 0.00281 D85 -3.06451 -0.00000 -0.00006 -0.00000 -0.00006 -3.06457 D86 0.07842 -0.00000 -0.00006 -0.00000 -0.00006 0.07836 D87 0.08305 -0.00000 -0.00006 -0.00000 -0.00006 0.08299 D88 -3.05721 0.00000 -0.00006 -0.00000 -0.00006 -3.05727 D89 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13569 D90 0.01123 0.00000 -0.00001 0.00000 -0.00001 0.01123 D91 0.00458 0.00000 -0.00000 0.00000 -0.00000 0.00458 D92 -3.13169 -0.00000 -0.00001 0.00000 -0.00001 -3.13170 D93 3.13673 -0.00000 0.00000 -0.00000 0.00000 3.13673 D94 -0.00379 -0.00000 0.00000 -0.00000 0.00000 -0.00379 D95 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D96 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D97 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13401 0.00000 0.00001 0.00000 0.00001 3.13402 D100 -0.00503 0.00000 0.00000 -0.00000 0.00000 -0.00503 D101 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D103 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13808 D104 -0.00203 -0.00000 0.00000 -0.00000 0.00000 -0.00202 D105 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D106 -3.14073 0.00000 -0.00000 0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.686493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649261 5.299985 7.297951 2 9 0 -1.111960 7.919158 3.843863 3 9 0 3.888102 9.620463 3.884631 4 8 0 3.115776 5.624275 4.903856 5 1 0 3.257077 5.387583 3.965571 6 7 0 5.254109 7.458813 0.949434 7 7 0 4.347790 6.054522 2.457121 8 7 0 4.950360 7.089308 3.081333 9 7 0 2.054740 7.542571 8.479399 10 7 0 -0.391104 9.414517 15.446031 11 6 0 4.553204 6.322023 1.180075 12 6 0 5.482244 7.915758 2.169093 13 6 0 4.939605 7.173792 4.533791 14 6 0 3.540201 6.926800 5.063321 15 6 0 2.419430 8.004987 4.927823 16 6 0 1.063705 7.508291 4.596274 17 6 0 0.116955 8.358578 4.155708 18 6 0 0.344937 9.789948 4.256566 19 6 0 1.632424 10.179365 4.202700 20 6 0 2.658130 9.344019 4.365647 21 6 0 3.076218 7.577505 6.296751 22 6 0 2.297348 6.917383 7.365211 23 6 0 1.011194 5.521789 8.873245 24 6 0 1.324735 6.764754 9.351559 25 6 0 0.953779 7.318422 10.667679 26 6 0 0.292037 6.537676 11.625048 27 6 0 -0.057047 7.071884 12.854976 28 6 0 0.257863 8.405309 13.143971 29 6 0 0.921775 9.195022 12.199076 30 6 0 1.265199 8.650072 10.970885 31 6 0 -0.101652 8.964274 14.419117 32 1 0 4.184386 5.675256 0.397238 33 1 0 6.010602 8.819219 2.437044 34 1 0 0.834900 6.457507 4.724267 35 1 0 -0.486942 10.425750 4.554517 36 1 0 3.703395 8.371721 6.689414 37 1 0 0.448238 4.732574 9.349562 38 1 0 0.049140 5.501729 11.415546 39 1 0 -0.568692 6.464201 13.592636 40 1 0 1.163305 10.226547 12.429656 41 1 0 1.778829 9.252282 10.231149 42 1 0 5.326255 8.148627 4.819818 43 1 0 5.585153 6.391742 4.942448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139565 0.000000 3 F 5.943878 5.281735 0.000000 4 O 2.826219 4.925832 4.195811 0.000000 5 H 3.701013 5.050957 4.280422 0.977941 0.000000 6 N 7.613088 7.008314 3.892825 4.855455 4.168358 7 N 5.593301 5.933700 3.868466 2.772992 1.977343 8 N 5.646130 6.166184 2.860144 2.972139 2.558310 9 N 2.566988 5.626544 5.365701 4.194064 5.144340 10 N 9.353271 11.720325 12.329639 11.738892 12.701432 11 C 6.848784 6.460704 4.317023 4.052110 3.211248 12 C 6.916588 6.803557 2.896615 4.281354 3.817115 13 C 4.688079 6.136204 2.741033 2.421633 2.518793 14 C 3.348992 4.910647 2.960771 1.379180 1.911650 15 C 3.678002 3.695004 2.419713 2.480577 2.911766 16 C 3.538156 2.338472 3.597906 2.802699 3.115456 17 C 4.645066 1.341853 3.985899 4.126629 4.327046 18 C 5.577728 2.406809 3.566662 5.044737 5.286403 19 C 5.778339 3.573365 2.345554 4.841569 5.065264 20 C 5.096119 4.063996 1.349307 3.786239 4.021466 21 C 2.868048 4.865616 3.263611 2.399339 3.203571 22 C 1.743707 5.002681 4.685251 2.898313 3.849535 23 C 1.714024 5.962368 7.068380 4.493975 5.398820 24 C 2.543260 6.132279 6.679314 4.928548 5.885526 25 C 3.989091 7.154902 7.740762 6.384827 7.345173 26 C 4.700820 8.026614 9.074652 7.347260 8.293477 27 C 6.077141 9.112127 10.125540 8.682320 9.635446 28 C 6.764242 9.413010 10.019511 9.154305 10.116569 29 C 6.302506 8.693301 8.837991 8.413329 9.367008 30 C 4.986084 7.548480 7.618155 7.027725 7.980341 31 C 8.197787 10.674689 11.283799 10.585255 11.547744 32 H 7.361217 6.705640 5.273931 4.631861 3.698061 33 H 7.418538 7.315746 2.691190 4.967177 4.657727 34 H 2.937157 2.588783 4.475637 2.434938 2.754505 35 H 6.193808 2.679306 4.498694 6.012968 6.304575 36 H 3.745042 5.611561 3.075757 3.328960 4.064923 37 H 2.444080 6.549905 8.098741 5.260722 6.107862 38 H 4.422181 8.032590 9.402994 7.198707 8.112091 39 H 6.774790 9.871707 11.138688 9.475003 10.415181 40 H 7.130327 9.176966 8.989400 9.034972 9.971970 41 H 4.923524 7.136617 6.697976 6.582547 7.508568 42 H 5.270312 6.515808 2.260345 3.356432 3.554519 43 H 4.715036 6.956379 3.797841 2.586178 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181892 6.613638 6.142409 0.000000 10 N 15.679430 14.228790 13.668343 7.617105 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411918 12 C 1.322275 2.198669 1.340933 7.190759 14.595190 13 C 3.609399 2.432195 1.454953 4.901660 12.349667 14 C 4.488271 2.864498 2.437875 3.775627 11.377370 15 C 4.915413 3.691511 3.263984 3.600073 10.978096 16 C 5.555301 4.180267 4.192455 4.007741 11.111589 17 C 6.122101 5.108213 5.111470 4.807825 11.350970 18 C 6.361704 5.763180 5.466676 5.080005 11.219930 19 C 5.576894 5.237804 4.670611 5.041942 11.449547 20 C 4.686536 4.161516 3.462298 4.531253 11.492506 21 C 5.775040 4.321936 3.753619 2.410102 9.955213 22 C 7.085038 5.388709 5.041789 1.300437 8.874858 23 C 9.194626 7.251436 7.177770 2.308173 7.766678 24 C 9.301473 7.561519 7.250257 1.377886 6.863522 25 C 10.628115 8.973852 8.577750 2.459863 5.388411 26 C 11.808445 10.036606 9.746760 3.743266 4.831439 27 C 13.042239 11.338122 10.981736 4.881277 3.509001 28 C 13.212306 11.681715 11.180700 5.072603 2.595986 29 C 12.179408 10.793795 10.188070 4.224949 3.509209 30 C 10.851727 9.419312 8.846549 2.838562 4.832664 31 C 14.573364 13.090208 12.553233 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167354 33 H 2.153130 3.226282 2.128806 7.334080 14.511029 34 H 5.897574 4.200327 4.476094 4.094679 11.189424 35 H 7.399933 6.846995 6.547241 5.493411 10.938777 36 H 6.015437 4.867952 4.027127 2.570915 9.722689 37 H 10.054398 8.028686 8.069325 3.351734 7.732530 38 H 11.851640 9.951752 9.798034 4.099808 5.634583 39 H 13.955100 12.179464 11.888574 5.847261 3.488692 40 H 12.497620 11.269347 10.562916 4.858282 3.489140 41 H 10.071958 8.789810 8.115229 2.463304 5.650656 42 H 3.932037 3.305300 2.070214 4.945974 12.132892 43 H 4.146370 2.796719 2.086459 5.128182 12.457049 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622999 1.516489 0.000000 15 C 4.629360 4.123030 2.682801 1.561080 0.000000 16 C 5.025361 5.057739 3.890809 2.586368 1.481426 17 C 5.716840 5.738384 4.980423 3.819995 2.454095 18 C 6.261056 5.853380 5.294535 4.365568 2.817836 19 C 5.704937 4.907197 4.481130 3.867745 2.423448 20 C 4.782431 3.852324 3.153297 2.666036 1.471743 21 C 5.471572 4.789669 2.596771 1.469709 1.577363 22 C 6.610540 6.175755 3.881263 2.616002 2.671824 23 C 8.507119 8.406368 6.082136 4.783874 4.869882 24 C 8.797282 8.378395 6.037009 4.829444 4.722921 25 C 10.196240 9.648304 7.316577 6.184802 5.963678 26 C 11.282797 10.874394 8.502379 7.332001 7.178553 27 C 12.574578 12.065818 9.706649 8.583189 8.357235 28 C 12.881181 12.164775 9.877779 8.846277 8.505158 29 C 11.952397 11.092112 8.887346 7.932212 7.518662 30 C 10.587292 9.787453 7.557568 6.560839 6.186032 31 C 14.280105 13.503420 11.240096 10.244282 9.867155 32 H 1.080356 3.137476 4.463971 4.873774 5.391559 33 H 3.152772 1.080371 2.872423 4.072034 4.445612 34 H 5.138622 5.500292 4.171085 2.766559 2.224155 35 H 7.323286 6.900832 6.326379 5.359049 3.800849 36 H 5.939381 4.879088 2.758615 2.181423 2.210489 37 H 9.279958 9.329149 7.023075 5.722476 5.843464 38 H 11.212687 10.992864 8.606451 7.387090 7.346777 39 H 13.428541 13.008389 10.625795 9.478724 9.294186 40 H 12.381026 11.369790 9.269543 8.414324 7.924057 41 H 9.909870 8.972086 6.838897 5.934370 5.485562 42 H 4.145096 2.665502 1.087020 2.177647 2.912375 43 H 3.901952 3.166182 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635645 3.735154 4.064131 3.638580 2.650384 22 C 3.088375 4.139089 4.661246 4.591744 3.875062 23 C 4.716082 5.576933 6.322563 6.625173 6.135167 24 C 4.820138 5.567394 6.005895 6.185870 5.769738 25 C 6.075368 6.647403 6.897935 7.102218 6.835456 26 C 7.137313 7.690082 8.054477 8.375546 8.134670 27 C 8.345819 8.795630 9.026745 9.347332 9.198015 28 C 8.632332 8.989488 8.995042 9.218623 9.148848 29 C 7.788954 8.126693 7.985621 8.088014 8.024944 30 C 6.479193 6.917374 6.872284 6.948519 6.786088 31 C 9.998310 10.283590 10.205814 10.433534 10.432299 32 H 5.543516 6.153886 6.823963 6.425033 5.615831 33 H 5.554512 6.156385 6.029323 4.912839 3.903075 34 H 1.082996 2.110159 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391172 4.382848 3.706783 2.727239 37 H 5.538696 6.343010 7.178184 7.586831 7.140621 38 H 7.180398 7.802014 8.350289 8.741408 8.442221 39 H 9.202683 9.649579 9.952765 10.335291 10.190341 40 H 8.292208 8.546483 8.225554 8.240455 8.248733 41 H 5.941779 6.361723 6.167721 6.101075 5.931754 42 H 4.316172 5.255657 5.274914 4.260178 2.958737 43 H 4.670119 5.864179 6.283160 5.524254 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539917 1.475238 0.000000 26 C 6.101119 4.723522 3.020205 2.507345 1.401435 27 C 7.285830 5.975330 4.404329 3.778569 2.422152 28 C 7.450691 6.306147 5.207811 4.267555 2.792426 29 C 6.488099 5.517798 4.955985 3.765227 2.422361 30 C 5.126180 4.131396 3.775019 2.485998 1.400788 31 C 8.831467 7.726743 6.621618 5.705489 4.230372 32 H 6.296891 7.325055 9.051817 9.462794 10.891225 33 H 5.004977 6.456939 8.791575 8.601668 9.775848 34 H 2.958143 3.053658 4.256837 4.663280 6.006618 35 H 4.883031 5.287807 6.704077 6.300531 7.007276 36 H 1.085502 2.132784 4.487669 3.915020 4.949386 37 H 4.931488 3.482851 1.080120 2.213144 2.946118 38 H 6.298739 4.843938 2.718317 2.735401 2.162880 39 H 8.231328 6.870254 5.065258 4.654260 3.406315 40 H 6.949042 6.155097 5.899656 4.635165 3.406707 41 H 4.468511 3.732857 4.043482 2.677252 2.147343 42 H 2.751396 4.143581 6.476905 6.201931 7.348828 43 H 3.087867 4.117735 6.093364 6.142521 7.422037 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914607 13.233879 13.614329 12.740360 11.365439 33 H 11.060146 12.182071 12.161562 11.015201 9.765956 34 H 6.922565 8.202528 8.661312 7.960798 6.634210 35 H 8.106561 8.962747 8.855260 7.870098 6.884243 36 H 6.273880 7.337892 7.316702 6.226686 4.934904 37 H 2.908716 4.244480 5.284199 5.315770 4.317743 38 H 1.084471 2.132749 3.385527 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150272 41 H 3.394494 3.874151 3.393410 2.147220 1.083366 42 H 8.616825 9.731551 9.749154 8.657242 7.387778 43 H 8.526167 9.741926 9.984961 9.069957 7.752684 31 32 33 34 35 31 C 0.000000 32 H 15.026671 0.000000 33 H 13.451794 4.168978 0.000000 34 H 10.057392 5.527581 6.131637 0.000000 35 H 9.979714 7.853119 7.020165 4.186052 0.000000 36 H 8.635845 6.862489 4.858612 3.969166 5.131836 37 H 6.626465 9.746362 9.768494 4.951592 7.501951 38 H 4.586217 11.770025 11.276448 6.804715 8.462097 39 H 2.674240 14.047516 13.163603 8.978758 9.868543 40 H 2.674211 13.214396 11.195050 8.584086 8.048652 41 H 4.599808 10.737208 8.879388 6.247201 6.223736 42 H 11.057758 5.194290 2.568196 4.800135 6.248915 43 H 11.347463 4.809827 3.514356 4.755716 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627727 2.240350 0.000000 39 H 8.339295 4.694289 2.459225 0.000000 40 H 6.545442 6.338930 4.959202 4.302044 0.000000 41 H 4.125922 4.793269 4.296658 4.958210 2.482235 42 H 2.485726 7.482183 8.851986 10.702805 8.919504 43 H 3.242410 6.968744 8.563911 10.616064 9.503513 41 42 43 41 H 0.000000 42 H 6.563901 0.000000 43 H 7.116260 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637802 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4417926924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000045 -0.000031 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3433 2660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2106 1808. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 -0.000000237 -0.000001070 2 9 0.000000291 0.000001415 -0.000000061 3 9 0.000000268 0.000001327 0.000000977 4 8 0.000000136 0.000000811 -0.000000841 5 1 0.000000171 0.000001319 -0.000000775 6 7 0.000000563 0.000002597 0.000000082 7 7 0.000000355 0.000001850 -0.000000489 8 7 0.000000205 0.000001638 -0.000000112 9 7 -0.000000117 -0.000000703 -0.000000026 10 7 -0.000000573 -0.000003655 0.000000601 11 6 0.000000300 0.000002428 -0.000000237 12 6 0.000000364 0.000001854 0.000000468 13 6 0.000000169 0.000000947 -0.000000015 14 6 0.000000141 0.000000629 -0.000000259 15 6 0.000000220 0.000000794 0.000000295 16 6 0.000000060 0.000001099 -0.000000175 17 6 0.000000240 0.000001198 0.000000134 18 6 0.000000202 0.000001177 0.000000775 19 6 0.000000276 0.000001272 0.000001093 20 6 0.000000285 0.000001160 0.000000812 21 6 -0.000000037 0.000000230 0.000000056 22 6 -0.000000028 -0.000000159 -0.000000197 23 6 -0.000000126 -0.000000774 -0.000001049 24 6 -0.000000204 -0.000001003 -0.000000387 25 6 -0.000000279 -0.000001538 -0.000000219 26 6 -0.000000317 -0.000001976 -0.000000674 27 6 -0.000000445 -0.000002405 -0.000000298 28 6 -0.000000443 -0.000002729 0.000000177 29 6 -0.000000411 -0.000002267 0.000000708 30 6 -0.000000328 -0.000001880 0.000000352 31 6 -0.000000594 -0.000003193 0.000000401 32 1 0.000000449 0.000002776 -0.000000676 33 1 0.000000339 0.000001862 0.000000855 34 1 0.000000137 0.000000961 -0.000000593 35 1 0.000000276 0.000001074 0.000001047 36 1 0.000000072 0.000000067 0.000000500 37 1 -0.000000257 -0.000001021 -0.000001381 38 1 -0.000000407 -0.000001897 -0.000001059 39 1 -0.000000526 -0.000002819 -0.000000705 40 1 -0.000000363 -0.000002392 0.000001067 41 1 -0.000000193 -0.000001416 0.000000656 42 1 0.000000143 0.000000810 0.000000493 43 1 0.000000153 0.000000772 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000036 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 102 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 190 DE= -2.86D-11 DEPred=-1.69D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00166 0.00198 0.00241 0.00500 Eigenvalues --- 0.00635 0.00773 0.01118 0.01531 0.01666 Eigenvalues --- 0.01701 0.01823 0.01842 0.01957 0.01978 Eigenvalues --- 0.01997 0.02074 0.02093 0.02129 0.02142 Eigenvalues --- 0.02165 0.02191 0.02205 0.02214 0.02247 Eigenvalues --- 0.02397 0.02492 0.02593 0.02764 0.02996 Eigenvalues --- 0.03331 0.03379 0.03746 0.04466 0.05198 Eigenvalues --- 0.05277 0.05553 0.05980 0.06000 0.07002 Eigenvalues --- 0.07209 0.08299 0.08706 0.09784 0.09988 Eigenvalues --- 0.11327 0.12271 0.13411 0.14285 0.14507 Eigenvalues --- 0.15008 0.15231 0.15827 0.15906 0.15973 Eigenvalues --- 0.16180 0.16703 0.17412 0.17720 0.19709 Eigenvalues --- 0.20378 0.21618 0.22080 0.22342 0.22714 Eigenvalues --- 0.22779 0.23489 0.23718 0.23889 0.24196 Eigenvalues --- 0.24361 0.25159 0.25850 0.27711 0.27919 Eigenvalues --- 0.28632 0.29057 0.29547 0.30552 0.31357 Eigenvalues --- 0.32425 0.32698 0.34092 0.34375 0.34409 Eigenvalues --- 0.34812 0.35103 0.35211 0.35288 0.35424 Eigenvalues --- 0.35470 0.35631 0.35755 0.35769 0.35875 Eigenvalues --- 0.35987 0.36656 0.37474 0.37957 0.40397 Eigenvalues --- 0.42544 0.42950 0.44687 0.45159 0.45702 Eigenvalues --- 0.46168 0.47273 0.48216 0.48349 0.48948 Eigenvalues --- 0.49773 0.51106 0.52013 0.52097 0.52682 Eigenvalues --- 0.54626 0.55207 0.55833 0.59342 0.59751 Eigenvalues --- 0.63026 0.69199 1.29066 Eigenvalue 1 is 7.76D-08 Eigenvector: D88 D87 D86 D85 D80 1 0.49718 0.49619 0.47358 0.47259 -0.06265 D90 D92 D78 D83 D76 1 0.06207 0.06108 -0.05814 0.05796 -0.05742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.39185536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51945 0.47647 0.00408 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 -0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 0.00000 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D55 -2.48519 0.00000 0.00000 0.00001 0.00001 -2.48518 D56 0.51966 -0.00000 -0.00000 0.00000 0.00000 0.51966 D57 1.22831 0.00000 0.00000 0.00001 0.00001 1.22831 D58 -2.05003 0.00000 -0.00000 0.00000 0.00000 -2.05003 D59 -0.20680 -0.00000 -0.00000 0.00001 0.00000 -0.20679 D60 -2.55869 -0.00000 -0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 0.00001 0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13388 0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21011 -0.00000 -0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D66 2.91627 -0.00000 0.00000 -0.00001 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 -0.00001 -0.00001 -2.83403 D68 0.50738 -0.00000 0.00000 -0.00001 -0.00000 0.50738 D69 0.50585 0.00000 0.00000 -0.00000 -0.00000 0.50584 D70 -2.43593 0.00000 0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 0.00000 -0.00000 0.00001 0.00001 -0.27010 D72 2.65667 -0.00000 -0.00000 0.00001 0.00001 2.65668 D73 2.74735 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0.00000 0.00000 0.00458 D92 -3.13170 -0.00000 0.00000 -0.00000 0.00000 -3.13169 D93 3.13673 -0.00000 -0.00000 -0.00000 -0.00000 3.13673 D94 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D95 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D96 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D97 -0.00233 0.00000 -0.00000 0.00000 0.00000 -0.00233 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13402 0.00000 -0.00000 0.00000 0.00000 3.13402 D100 -0.00503 0.00000 -0.00000 0.00000 -0.00000 -0.00503 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D102 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13808 0.00000 -0.00000 0.00000 -0.00000 3.13807 D104 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D105 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D106 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.262915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649270 5.299987 7.297951 2 9 0 -1.111957 7.919186 3.843883 3 9 0 3.888115 9.620454 3.884620 4 8 0 3.115770 5.624270 4.903862 5 1 0 3.257062 5.387578 3.965575 6 7 0 5.254097 7.458808 0.949429 7 7 0 4.347775 6.054518 2.457114 8 7 0 4.950353 7.089299 3.081326 9 7 0 2.054756 7.542570 8.479404 10 7 0 -0.391145 9.414515 15.446017 11 6 0 4.553187 6.322022 1.180068 12 6 0 5.482239 7.915748 2.169088 13 6 0 4.939605 7.173780 4.533785 14 6 0 3.540203 6.926794 5.063321 15 6 0 2.419439 8.004989 4.927827 16 6 0 1.063708 7.508303 4.596284 17 6 0 0.116962 8.358597 4.155721 18 6 0 0.344954 9.789966 4.256575 19 6 0 1.632444 10.179372 4.202709 20 6 0 2.658145 9.344020 4.365649 21 6 0 3.076229 7.577503 6.296752 22 6 0 2.297362 6.917382 7.365215 23 6 0 1.011204 5.521790 8.873247 24 6 0 1.324749 6.764753 9.351562 25 6 0 0.953786 7.318421 10.667680 26 6 0 0.292072 6.537663 11.625058 27 6 0 -0.057023 7.071870 12.854983 28 6 0 0.257848 8.405307 13.143965 29 6 0 0.921733 9.195033 12.199062 30 6 0 1.265168 8.650083 10.970874 31 6 0 -0.101681 8.964272 14.419107 32 1 0 4.184361 5.675258 0.397231 33 1 0 6.010604 8.819204 2.437041 34 1 0 0.834894 6.457523 4.724283 35 1 0 -0.486921 10.425773 4.554526 36 1 0 3.703411 8.371715 6.689413 37 1 0 0.448241 4.732578 9.349561 38 1 0 0.049206 5.501707 11.415565 39 1 0 -0.568647 6.464178 13.592650 40 1 0 1.163233 10.226566 12.429633 41 1 0 1.778777 9.252303 10.231132 42 1 0 5.326261 8.148614 4.819809 43 1 0 5.585153 6.391728 4.942439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139568 0.000000 3 F 5.943878 5.281732 0.000000 4 O 2.826207 4.925837 4.195814 0.000000 5 H 3.701000 5.050958 4.280423 0.977941 0.000000 6 N 7.613082 7.008313 3.892809 4.855462 4.168367 7 N 5.593296 5.933700 3.868457 2.772999 1.977352 8 N 5.646124 6.166183 2.860136 2.972144 2.558317 9 N 2.566988 5.626541 5.365710 4.194059 5.144335 10 N 9.353267 11.720285 12.329655 11.738886 12.701424 11 C 6.848780 6.460704 4.317010 4.052119 3.211258 12 C 6.916581 6.803556 2.896602 4.281359 3.817122 13 C 4.688073 6.136205 2.741033 2.421634 2.518796 14 C 3.348985 4.910648 2.960774 1.379181 1.911649 15 C 3.678000 3.695004 2.419714 2.480580 2.911766 16 C 3.538156 2.338472 3.597905 2.802703 3.115456 17 C 4.645069 1.341853 3.985896 4.126634 4.327046 18 C 5.577734 2.406807 3.566662 5.044742 5.286404 19 C 5.778339 3.573364 2.345554 4.841573 5.065265 20 C 5.096119 4.063996 1.349307 3.786243 4.021467 21 C 2.868046 4.865615 3.263616 2.399338 3.203569 22 C 1.743707 5.002684 4.685257 2.898308 3.849529 23 C 1.714024 5.962367 7.068385 4.493964 5.398808 24 C 2.543260 6.132273 6.679321 4.928539 5.885516 25 C 3.989091 7.154887 7.740772 6.384820 7.345165 26 C 4.700817 8.026617 9.074663 7.347247 8.293463 27 C 6.077138 9.112121 10.125552 8.682309 9.635433 28 C 6.764240 9.412980 10.019526 9.154299 10.116561 29 C 6.302505 8.693255 8.838006 8.413328 9.367005 30 C 4.986085 7.548439 7.618167 7.027724 7.980338 31 C 8.197784 10.674653 11.283814 10.585248 11.547736 32 H 7.361213 6.705640 5.273917 4.631868 3.698070 33 H 7.418529 7.315745 2.691179 4.967180 4.657733 34 H 2.937152 2.588782 4.475637 2.434945 2.754508 35 H 6.193818 2.679302 4.498695 6.012974 6.304576 36 H 3.745040 5.611559 3.075765 3.328959 4.064922 37 H 2.444080 6.549899 8.098744 5.260710 6.107848 38 H 4.422175 8.032612 9.403001 7.198688 8.112072 39 H 6.774786 9.871711 11.138701 9.474989 10.415166 40 H 7.130327 9.176905 8.989416 9.034974 9.971971 41 H 4.923527 7.136560 6.697989 6.582551 7.508570 42 H 5.270306 6.515806 2.260345 3.356433 3.554521 43 H 4.715031 6.956381 3.797840 2.586181 2.717092 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181890 6.613639 6.142409 0.000000 10 N 15.679433 14.228793 13.668351 7.617106 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411919 12 C 1.322275 2.198669 1.340933 7.190757 14.595197 13 C 3.609398 2.432195 1.454953 4.901661 12.349680 14 C 4.488272 2.864499 2.437875 3.775627 11.377373 15 C 4.915410 3.691510 3.263982 3.600073 10.978090 16 C 5.555300 4.180267 4.192454 4.007739 11.111568 17 C 6.122098 5.108211 5.111468 4.807825 11.350944 18 C 6.361698 5.763177 5.466673 5.080010 11.219912 19 C 5.576887 5.237800 4.670607 5.041944 11.449537 20 C 4.686529 4.161512 3.462293 4.531256 11.492506 21 C 5.775038 4.321936 3.753618 2.410103 9.955217 22 C 7.085035 5.388709 5.041787 1.300437 8.874859 23 C 9.194622 7.251432 7.177766 2.308174 7.766672 24 C 9.301469 7.561517 7.250255 1.377886 6.863520 25 C 10.628113 8.973852 8.577751 2.459864 5.388409 26 C 11.808440 10.036601 9.746755 3.743265 4.831438 27 C 13.042237 11.338119 10.981734 4.881276 3.509000 28 C 13.212308 11.681716 11.180706 5.072605 2.595985 29 C 12.179413 10.793801 10.188081 4.224953 3.509208 30 C 10.851730 9.419318 8.846559 2.838566 4.832663 31 C 14.573366 13.090210 12.553240 6.476999 1.158039 32 H 2.151815 2.100870 3.128996 8.564087 16.167351 33 H 2.153131 3.226282 2.128805 7.334077 14.511039 34 H 5.897580 4.200334 4.476098 4.094671 11.189395 35 H 7.399925 6.846992 6.547238 5.493419 10.938757 36 H 6.015434 4.867953 4.027127 2.570916 9.722702 37 H 10.054392 8.028681 8.069319 3.351734 7.732521 38 H 11.851630 9.951740 9.798021 4.099804 5.634583 39 H 13.955095 12.179458 11.888569 5.847261 3.488691 40 H 12.497629 11.269358 10.562934 4.858287 3.489139 41 H 10.071965 8.789820 8.115245 2.463311 5.650655 42 H 3.932033 3.305299 2.070212 4.945975 12.132911 43 H 4.146370 2.796723 2.086460 5.128183 12.457068 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537077 0.000000 14 C 4.058515 3.622999 1.516489 0.000000 15 C 4.629359 4.123027 2.682801 1.561082 0.000000 16 C 5.025361 5.057737 3.890809 2.586369 1.481426 17 C 5.716838 5.738381 4.980423 3.819997 2.454095 18 C 6.261051 5.853374 5.294535 4.365571 2.817838 19 C 5.704932 4.907191 4.481128 3.867746 2.423447 20 C 4.782425 3.852317 3.153295 2.666037 1.471743 21 C 5.471571 4.789666 2.596771 1.469709 1.577362 22 C 6.610540 6.175751 3.881261 2.616000 2.671825 23 C 8.507115 8.406363 6.082133 4.783869 4.869881 24 C 8.797280 8.378392 6.037009 4.829442 4.722919 25 C 10.196239 9.648303 7.316581 6.184801 5.963675 26 C 11.282793 10.874388 8.502374 7.331996 7.178554 27 C 12.574575 12.065816 9.706648 8.583186 8.357235 28 C 12.881182 12.164779 9.877789 8.846279 8.505154 29 C 11.952400 11.092121 8.887364 7.932218 7.518655 30 C 10.587295 9.787460 7.557584 6.560845 6.186025 31 C 14.280106 13.503426 11.240107 10.244284 9.867150 32 H 1.080355 3.137476 4.463971 4.873774 5.391558 33 H 3.152772 1.080371 2.872419 4.072032 4.445608 34 H 5.138631 5.500296 4.171088 2.766561 2.224155 35 H 7.323280 6.900826 6.326380 5.359054 3.800852 36 H 5.939381 4.879085 2.758615 2.181423 2.210488 37 H 9.279953 9.329143 7.023071 5.722470 5.843460 38 H 11.212678 10.992851 8.606436 7.387079 7.346779 39 H 13.428536 13.008384 10.625791 9.478719 9.294187 40 H 12.381033 11.369805 9.269569 8.414335 7.924049 41 H 9.909877 8.972099 6.838922 5.934381 5.485552 42 H 4.145093 2.665498 1.087020 2.177646 2.912372 43 H 3.901954 3.166181 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416194 1.452917 0.000000 19 C 2.759161 2.369412 1.346168 0.000000 20 C 2.442392 2.733631 2.358309 1.332826 0.000000 21 C 2.635644 3.735154 4.064133 3.638579 2.650384 22 C 3.088376 4.139093 4.661253 4.591747 3.875065 23 C 4.716080 5.576934 6.322569 6.625174 6.135169 24 C 4.820133 5.567392 6.005897 6.185870 5.769739 25 C 6.075359 6.647394 6.897933 7.102216 6.835458 26 C 7.137312 7.690088 8.054490 8.375554 8.134676 27 C 8.345815 8.795629 9.026752 9.347337 9.198021 28 C 8.632316 8.989469 8.995030 9.218616 9.148849 29 C 7.788931 8.126661 7.985594 8.087997 8.024941 30 C 6.479170 6.917344 6.872259 6.948502 6.786083 31 C 9.998291 10.283566 10.205797 10.433525 10.432298 32 H 5.543516 6.153883 6.823958 6.425028 5.615825 33 H 5.554509 6.156382 6.029318 4.912833 3.903068 34 H 1.082996 2.110159 3.400584 3.841912 3.432890 35 H 3.304213 2.190191 1.088596 2.162452 3.331262 36 H 3.477744 4.391171 4.382850 3.706782 2.727240 37 H 5.538691 6.343007 7.178186 7.586830 7.140620 38 H 7.180406 7.802034 8.350315 8.741423 8.442230 39 H 9.202684 9.649586 9.952780 10.335302 10.190350 40 H 8.292178 8.546438 8.225514 8.240429 8.248726 41 H 5.941748 6.361679 6.167678 6.101045 5.931744 42 H 4.316169 5.255654 5.274912 4.260173 2.958733 43 H 4.670121 5.864180 6.283161 5.524252 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613877 2.216946 1.368230 0.000000 25 C 4.865891 3.587800 2.539916 1.475238 0.000000 26 C 6.101118 4.723520 3.020201 2.507344 1.401436 27 C 7.285831 5.975329 4.404325 3.778567 2.422151 28 C 7.450695 6.306147 5.207807 4.267553 2.792425 29 C 6.488106 5.517801 4.955983 3.765227 2.422360 30 C 5.126187 4.131399 3.775018 2.485999 1.400789 31 C 8.831471 7.726743 6.621613 5.705488 4.230370 32 H 6.296891 7.325055 9.051813 9.462791 10.891222 33 H 5.004973 6.456933 8.791569 8.601663 9.775847 34 H 2.958141 3.053654 4.256828 4.663267 6.006600 35 H 4.883035 5.287818 6.704087 6.300538 7.007277 36 H 1.085502 2.132783 4.487670 3.915022 4.949391 37 H 4.931487 3.482851 1.080120 2.213144 2.946116 38 H 6.298733 4.843932 2.718313 2.735398 2.162879 39 H 8.231327 6.870252 5.065253 4.654258 3.406315 40 H 6.949052 6.155102 5.899654 4.635165 3.406707 41 H 4.468521 3.732863 4.043483 2.677254 2.147344 42 H 2.751395 4.143579 6.476903 6.201931 7.348833 43 H 3.087868 4.117733 6.093361 6.142521 7.422042 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400253 0.000000 29 C 2.790621 2.428172 1.399018 0.000000 30 C 2.416028 2.790845 2.407682 1.386853 0.000000 31 C 3.721583 2.455537 1.437946 2.455448 3.722539 32 H 11.914602 13.233875 13.614326 12.740359 11.365438 33 H 11.060140 12.182069 12.161568 11.015212 9.765965 34 H 6.922555 8.202513 8.661287 7.960768 6.634181 35 H 8.106581 8.962760 8.855249 7.870068 6.884215 36 H 6.273880 7.337896 7.316712 6.226701 4.934919 37 H 2.908713 4.244474 5.284192 5.315765 4.317740 38 H 1.084471 2.132749 3.385527 3.875026 3.404202 39 H 2.148873 1.084067 2.156941 3.408943 3.874890 40 H 3.874825 3.409114 2.155685 1.084226 2.150271 41 H 3.394495 3.874152 3.393409 2.147220 1.083366 42 H 8.616823 9.731554 9.749167 8.657264 7.387797 43 H 8.526160 9.741925 9.984974 9.069982 7.752707 31 32 33 34 35 31 C 0.000000 32 H 15.026668 0.000000 33 H 13.451801 4.168979 0.000000 34 H 10.057364 5.527590 6.131639 0.000000 35 H 9.979697 7.853112 7.020160 4.186051 0.000000 36 H 8.635856 6.862488 4.858606 3.969164 5.131840 37 H 6.626458 9.746356 9.768487 4.951578 7.501957 38 H 4.586217 11.770017 11.276433 6.804714 8.462134 39 H 2.674240 14.047511 13.163598 8.978747 9.868567 40 H 2.674210 13.214398 11.195069 8.584050 8.048603 41 H 4.599806 10.737210 8.879402 6.247167 6.223687 42 H 11.057774 5.194287 2.568190 4.800135 6.248913 43 H 11.347479 4.809829 3.514352 4.755721 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.627720 2.240348 0.000000 39 H 8.339296 4.694284 2.459226 0.000000 40 H 6.545464 6.338925 4.959202 4.302044 0.000000 41 H 4.125945 4.793268 4.296658 4.958211 2.482235 42 H 2.485726 7.482181 8.851972 10.702803 8.919535 43 H 3.242410 6.968743 8.563890 10.616057 9.503549 41 42 43 41 H 0.000000 42 H 6.563930 0.000000 43 H 7.116295 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278197 0.0637802 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4423546756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000012 0.000012 -0.000008 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1788 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3006 2919. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000331 -0.000000511 -0.000000421 2 9 0.000000166 0.000001248 -0.000000151 3 9 0.000000300 0.000001436 0.000001202 4 8 0.000000464 0.000001497 -0.000001926 5 1 0.000000122 0.000001145 -0.000000579 6 7 0.000000695 0.000002669 -0.000000429 7 7 0.000000502 0.000002220 -0.000000660 8 7 0.000000397 0.000001331 0.000000481 9 7 -0.000000231 -0.000000901 -0.000000465 10 7 -0.000000519 -0.000003630 0.000000596 11 6 -0.000000062 0.000002018 0.000000247 12 6 0.000000332 0.000001574 0.000000421 13 6 -0.000000241 0.000000973 -0.000000034 14 6 0.000000045 0.000001341 -0.000000018 15 6 0.000000226 -0.000000082 0.000000122 16 6 -0.000000530 0.000001502 -0.000000189 17 6 0.000000677 0.000000501 0.000000284 18 6 0.000000884 0.000001596 0.000001065 19 6 -0.000000016 0.000001233 0.000000670 20 6 -0.000000120 0.000001169 0.000000899 21 6 0.000000755 0.000000452 0.000000402 22 6 -0.000000705 0.000000119 -0.000000040 23 6 -0.000000119 -0.000000700 -0.000001774 24 6 -0.000000214 -0.000000921 0.000000038 25 6 -0.000000216 -0.000001450 -0.000000197 26 6 -0.000000263 -0.000001879 -0.000001016 27 6 -0.000000547 -0.000001850 -0.000000157 28 6 -0.000000360 -0.000003008 -0.000000024 29 6 -0.000000565 -0.000002188 0.000001015 30 6 -0.000000282 -0.000002540 0.000000128 31 6 -0.000000711 -0.000003116 0.000000809 32 1 0.000000549 0.000002878 -0.000000889 33 1 0.000000338 0.000002015 0.000000787 34 1 0.000000231 0.000000874 -0.000000727 35 1 0.000000297 0.000001163 0.000001138 36 1 0.000000128 0.000000029 0.000000446 37 1 -0.000000222 -0.000001038 -0.000001247 38 1 -0.000000369 -0.000001929 -0.000000991 39 1 -0.000000544 -0.000002811 -0.000000710 40 1 -0.000000311 -0.000002456 0.000001085 41 1 -0.000000075 -0.000001414 0.000000552 42 1 0.000000155 0.000000968 0.000000635 43 1 0.000000290 0.000000474 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001164 RMS 0.000000248 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 102 108 111 112 120 122 123 124 131 132 134 135 136 137 138 155 156 157 164 166 167 173 174 175 182 184 186 188 189 191 DE= 6.23D-11 DEPred=-1.26D-12 R=-4.93D+01 Trust test=-4.93D+01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00031 0.00194 0.00240 0.00636 Eigenvalues --- 0.00787 0.01054 0.01374 0.01549 0.01641 Eigenvalues --- 0.01757 0.01824 0.01872 0.01976 0.01977 Eigenvalues --- 0.02068 0.02080 0.02129 0.02133 0.02155 Eigenvalues --- 0.02170 0.02207 0.02218 0.02252 0.02314 Eigenvalues --- 0.02461 0.02560 0.02575 0.02952 0.03046 Eigenvalues --- 0.03387 0.03708 0.03787 0.04645 0.05010 Eigenvalues --- 0.05555 0.05673 0.06023 0.06877 0.07158 Eigenvalues --- 0.07496 0.08237 0.08835 0.09800 0.10948 Eigenvalues --- 0.11776 0.12902 0.13136 0.14044 0.14776 Eigenvalues --- 0.15107 0.15236 0.15786 0.15916 0.15956 Eigenvalues --- 0.16023 0.16779 0.17396 0.18597 0.19710 Eigenvalues --- 0.20568 0.21628 0.22111 0.22314 0.22483 Eigenvalues --- 0.22674 0.23682 0.23820 0.24029 0.24481 Eigenvalues --- 0.25198 0.25746 0.26266 0.27406 0.27747 Eigenvalues --- 0.28852 0.29655 0.30025 0.31371 0.31869 Eigenvalues --- 0.32731 0.33466 0.34085 0.34356 0.34738 Eigenvalues --- 0.34897 0.35044 0.35231 0.35384 0.35438 Eigenvalues --- 0.35479 0.35566 0.35740 0.35804 0.35886 Eigenvalues --- 0.36120 0.36599 0.37466 0.40280 0.40621 Eigenvalues --- 0.42495 0.42830 0.43444 0.45754 0.45895 Eigenvalues --- 0.46201 0.47368 0.48160 0.48371 0.50012 Eigenvalues --- 0.50249 0.51198 0.51539 0.52169 0.53069 Eigenvalues --- 0.54249 0.55286 0.55851 0.59546 0.60332 Eigenvalues --- 0.63125 0.69301 1.28705 Eigenvalue 1 is 5.70D-07 Eigenvector: D87 D88 D85 D86 D80 1 0.46129 0.45758 0.44907 0.44537 -0.11627 D78 D76 D7 D24 D5 1 -0.11122 -0.10945 0.08204 -0.07868 0.07785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.87752522D-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: 0.39387 0.60613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.95002 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78120 R25 2.98078 -0.00000 0.00000 -0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 0.00000 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0.00000 2.11659 A59 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.07526 -0.00000 -0.00000 0.00000 0.00000 2.07526 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A77 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-0.00000 -0.00000 0.00000 -0.00000 0.01123 D91 0.00458 0.00000 -0.00000 -0.00000 -0.00000 0.00458 D92 -3.13169 0.00000 -0.00000 -0.00000 -0.00000 -3.13170 D93 3.13673 0.00000 0.00000 -0.00000 -0.00000 3.13673 D94 -0.00379 0.00000 0.00000 -0.00000 0.00000 -0.00379 D95 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D97 -0.00233 -0.00000 -0.00000 0.00000 0.00000 -0.00233 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13402 -0.00000 -0.00000 0.00000 0.00000 3.13402 D100 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D101 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D102 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D103 3.13807 -0.00000 0.00000 0.00000 0.00000 3.13808 D104 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D105 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D106 -3.14073 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.398785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649235 5.300005 7.297938 2 9 0 -1.111968 7.919184 3.843860 3 9 0 3.888094 9.620470 3.884604 4 8 0 3.115771 5.624284 4.903853 5 1 0 3.257094 5.387581 3.965573 6 7 0 5.254107 7.458778 0.949435 7 7 0 4.347841 6.054474 2.457140 8 7 0 4.950366 7.089295 3.081337 9 7 0 2.054739 7.542580 8.479398 10 7 0 -0.391094 9.414487 15.446047 11 6 0 4.553248 6.321963 1.180091 12 6 0 5.482219 7.915753 2.169087 13 6 0 4.939600 7.173803 4.533792 14 6 0 3.540195 6.926812 5.063316 15 6 0 2.419425 8.004998 4.927814 16 6 0 1.063697 7.508307 4.596262 17 6 0 0.116949 8.358599 4.155704 18 6 0 0.344934 9.789969 4.256568 19 6 0 1.632422 10.179378 4.202702 20 6 0 2.658128 9.344033 4.365639 21 6 0 3.076207 7.577517 6.296745 22 6 0 2.297336 6.917397 7.365204 23 6 0 1.011180 5.521803 8.873237 24 6 0 1.324734 6.764761 9.351557 25 6 0 0.953784 7.318422 10.667681 26 6 0 0.292048 6.537670 11.625048 27 6 0 -0.057034 7.071871 12.854980 28 6 0 0.257871 8.405295 13.143980 29 6 0 0.921776 9.195015 12.199087 30 6 0 1.265199 8.650072 10.970892 31 6 0 -0.101647 8.964253 14.419128 32 1 0 4.184460 5.675168 0.397262 33 1 0 6.010539 8.819240 2.437025 34 1 0 0.834889 6.457523 4.724249 35 1 0 -0.486941 10.425773 4.554523 36 1 0 3.703383 8.371734 6.689409 37 1 0 0.448218 4.732591 9.349555 38 1 0 0.049154 5.501723 11.415541 39 1 0 -0.568675 6.464183 13.592639 40 1 0 1.163301 10.226540 12.429670 41 1 0 1.778823 9.252288 10.231156 42 1 0 5.326242 8.148645 4.819806 43 1 0 5.585152 6.391764 4.942466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139552 0.000000 3 F 5.943884 5.281728 0.000000 4 O 2.826222 4.925843 4.195813 0.000000 5 H 3.701018 5.050993 4.280428 0.977941 0.000000 6 N 7.613074 7.008322 3.892829 4.855437 4.168334 7 N 5.593302 5.933772 3.868507 2.772988 1.977333 8 N 5.646127 6.166202 2.860158 2.972131 2.558296 9 N 2.566988 5.626552 5.365721 4.194064 5.144346 10 N 9.353266 11.720339 12.329673 11.738892 12.701438 11 C 6.848777 6.460763 4.317055 4.052098 3.211230 12 C 6.916575 6.803541 2.896600 4.281337 3.817093 13 C 4.688083 6.136210 2.741038 2.421633 2.518788 14 C 3.348995 4.910651 2.960776 1.379181 1.911653 15 C 3.677998 3.695005 2.419716 2.480578 2.911781 16 C 3.538150 2.338471 3.597903 2.802706 3.115483 17 C 4.645055 1.341853 3.985894 4.126638 4.327079 18 C 5.577715 2.406809 3.566661 5.044744 5.286432 19 C 5.778326 3.573363 2.345554 4.841572 5.065285 20 C 5.096117 4.063997 1.349307 3.786244 4.021483 21 C 2.868049 4.865613 3.263624 2.399340 3.203577 22 C 1.743708 5.002679 4.685264 2.898314 3.849541 23 C 1.714024 5.962368 7.068393 4.493976 5.398825 24 C 2.543259 6.132287 6.679332 4.928547 5.885530 25 C 3.989089 7.154914 7.740784 6.384827 7.345178 26 C 4.700815 8.026627 9.074673 7.347255 8.293477 27 C 6.077136 9.112141 10.125564 8.682317 9.635447 28 C 6.764239 9.413023 10.019542 9.154306 10.116575 29 C 6.302505 8.693313 8.838025 8.413333 9.367017 30 C 4.986084 7.548491 7.618184 7.027729 7.980350 31 C 8.197783 10.674700 11.283831 10.585255 11.547750 32 H 7.361212 6.705728 5.273973 4.631851 3.698048 33 H 7.418522 7.315695 2.691138 4.967159 4.657704 34 H 2.937155 2.588782 4.475634 2.434947 2.754531 35 H 6.193793 2.679308 4.498693 6.012975 6.304604 36 H 3.745044 5.611556 3.075776 3.328960 4.064926 37 H 2.444081 6.549903 8.098753 5.260724 6.107868 38 H 4.422172 8.032601 9.403008 7.198698 8.112086 39 H 6.774784 9.871722 11.138711 9.474997 10.415180 40 H 7.130327 9.176976 8.989437 9.034978 9.971982 41 H 4.923527 7.136624 6.698008 6.582553 7.508581 42 H 5.270320 6.515802 2.260341 3.356433 3.554513 43 H 4.715043 6.956390 3.797844 2.586186 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181891 6.613650 6.142410 0.000000 10 N 15.679440 14.228805 13.668349 7.617107 0.000000 11 C 1.355269 1.320832 2.088358 7.811040 15.411935 12 C 1.322275 2.198669 1.340932 7.190751 14.595193 13 C 3.609397 2.432193 1.454952 4.901655 12.349666 14 C 4.488263 2.864510 2.437873 3.775628 11.377375 15 C 4.915413 3.691553 3.263993 3.600080 10.978110 16 C 5.555298 4.180320 4.192465 4.007753 11.111605 17 C 6.122111 5.108284 5.111489 4.807832 11.350984 18 C 6.361726 5.763257 5.466700 5.080008 11.219945 19 C 5.576918 5.237874 4.670635 5.041943 11.449562 20 C 4.686549 4.161574 3.462316 4.531261 11.492526 21 C 5.775039 4.321953 3.753623 2.410103 9.955218 22 C 7.085033 5.388720 5.041789 1.300437 8.874860 23 C 9.194616 7.251438 7.177767 2.308173 7.766672 24 C 9.301467 7.561526 7.250255 1.377886 6.863520 25 C 10.628113 8.973861 8.577750 2.459864 5.388410 26 C 11.808437 10.036607 9.746755 3.743265 4.831437 27 C 13.042236 11.338126 10.981733 4.881277 3.508999 28 C 13.212313 11.681728 11.180705 5.072606 2.595985 29 C 12.179421 10.793815 10.188080 4.224953 3.509208 30 C 10.851736 9.419330 8.846557 2.838565 4.832664 31 C 14.573372 13.090222 12.553239 6.477001 1.158038 32 H 2.151814 2.100872 3.128997 8.564103 16.167378 33 H 2.153130 3.226283 2.128806 7.334064 14.511026 34 H 5.897561 4.200365 4.476098 4.094695 11.189442 35 H 7.399956 6.847072 6.547264 5.493413 10.938792 36 H 6.015442 4.867969 4.027134 2.570911 9.722694 37 H 10.054386 8.028687 8.069321 3.351734 7.732517 38 H 11.851624 9.951743 9.798022 4.099805 5.634582 39 H 13.955093 12.179463 11.888568 5.847261 3.488689 40 H 12.497640 11.269374 10.562931 4.858287 3.489140 41 H 10.071973 8.789835 8.115242 2.463309 5.650657 42 H 3.932035 3.305301 2.070213 4.945974 12.132900 43 H 4.146373 2.796703 2.086457 5.128166 12.457029 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481697 2.537076 0.000000 14 C 4.058517 3.622985 1.516488 0.000000 15 C 4.629389 4.123014 2.682800 1.561080 0.000000 16 C 5.025396 5.057719 3.890812 2.586371 1.481427 17 C 5.716898 5.738370 4.980428 3.819999 2.454096 18 C 6.261125 5.853371 5.294537 4.365570 2.817837 19 C 5.705003 4.907191 4.481130 3.867744 2.423446 20 C 4.782479 3.852313 3.153298 2.666037 1.471746 21 C 5.471583 4.789661 2.596771 1.469710 1.577362 22 C 6.610545 6.175745 3.881262 2.616004 2.671826 23 C 8.507115 8.406356 6.082136 4.783876 4.869885 24 C 8.797286 8.378385 6.037005 4.829445 4.722927 25 C 10.196247 9.648296 7.316573 6.184803 5.963687 26 C 11.282797 10.874382 8.502371 7.332000 7.178560 27 C 12.574582 12.065810 9.706642 8.583188 8.357245 28 C 12.881195 12.164774 9.877778 8.846281 8.505171 29 C 11.952418 11.092116 8.887348 7.932218 7.518677 30 C 10.587311 9.787454 7.557569 6.560845 6.186045 31 C 14.280121 13.503422 11.240095 10.244286 9.867168 32 H 1.080356 3.137477 4.463970 4.873782 5.391600 33 H 3.152772 1.080372 2.872422 4.072013 4.445573 34 H 5.138641 5.500269 4.171089 2.766564 2.224157 35 H 7.323357 6.900824 6.326380 5.359051 3.800850 36 H 5.939396 4.879087 2.758615 2.181424 2.210489 37 H 9.279952 9.329137 7.023076 5.722479 5.843466 38 H 11.212676 10.992845 8.606439 7.387084 7.346780 39 H 13.428539 13.008378 10.625787 9.478722 9.294194 40 H 12.381054 11.369800 9.269548 8.414333 7.924074 41 H 9.909896 8.972092 6.838901 5.934378 5.485576 42 H 4.145096 2.665498 1.087020 2.177645 2.912367 43 H 3.901944 3.166191 1.093315 2.117246 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759159 2.369410 1.346167 0.000000 20 C 2.442394 2.733632 2.358309 1.332825 0.000000 21 C 2.635645 3.735151 4.064125 3.638572 2.650384 22 C 3.088378 4.139087 4.661240 4.591737 3.875065 23 C 4.716087 5.576933 6.322560 6.625168 6.135171 24 C 4.820149 5.567401 6.005898 6.185870 5.769746 25 C 6.075382 6.647414 6.897943 7.102223 6.835468 26 C 7.137325 7.690094 8.054486 8.375551 8.134681 27 C 8.345833 8.795643 9.026756 9.347341 9.198029 28 C 8.632347 8.989502 8.995054 9.218634 9.148865 29 C 7.788971 8.126706 7.985632 8.088026 8.024963 30 C 6.479208 6.917386 6.872292 6.948527 6.786104 31 C 9.998325 10.283602 10.205825 10.433546 10.432317 32 H 5.543569 6.153969 6.824059 6.425121 5.615894 33 H 5.554466 6.156335 6.029272 4.912789 3.903027 34 H 1.082996 2.110160 3.400585 3.841911 3.432891 35 H 3.304214 2.190193 1.088596 2.162449 3.331261 36 H 3.477745 4.391167 4.382840 3.706774 2.727239 37 H 5.538701 6.343009 7.178179 7.586825 7.140624 38 H 7.180407 7.802024 8.350296 8.741410 8.442228 39 H 9.202696 9.649592 9.952776 10.335299 10.190354 40 H 8.292225 8.546494 8.225565 8.240467 8.248753 41 H 5.941794 6.361732 6.167726 6.101081 5.931770 42 H 4.316166 5.255649 5.274903 4.260164 2.958725 43 H 4.670126 5.864186 6.283162 5.524251 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216946 1.368230 0.000000 25 C 4.865891 3.587800 2.539915 1.475238 0.000000 26 C 6.101118 4.723520 3.020199 2.507344 1.401435 27 C 7.285831 5.975329 4.404324 3.778567 2.422151 28 C 7.450696 6.306148 5.207806 4.267554 2.792426 29 C 6.488106 5.517802 4.955982 3.765227 2.422360 30 C 5.126186 4.131399 3.775017 2.485998 1.400788 31 C 8.831472 7.726744 6.621612 5.705488 4.230371 32 H 6.296908 7.325065 9.051817 9.462803 10.891238 33 H 5.004959 6.456922 8.791560 8.601652 9.775834 34 H 2.958147 3.053666 4.256848 4.663295 6.006635 35 H 4.883024 5.287800 6.704072 6.300533 7.007284 36 H 1.085502 2.132783 4.487669 3.915018 4.949384 37 H 4.931489 3.482852 1.080120 2.213143 2.946113 38 H 6.298734 4.843933 2.718309 2.735398 2.162879 39 H 8.231327 6.870252 5.065251 4.654258 3.406315 40 H 6.949051 6.155102 5.899653 4.635164 3.406706 41 H 4.468519 3.732862 4.043482 2.677253 2.147343 42 H 2.751398 4.143585 6.476910 6.201932 7.348830 43 H 3.087861 4.117728 6.093359 6.142506 7.422018 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400252 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721583 2.455536 1.437946 2.455448 3.722540 32 H 11.914611 13.233888 13.614349 12.740388 11.365465 33 H 11.060130 12.182058 12.161555 11.015197 9.765949 34 H 6.922581 8.202544 8.661329 7.960817 6.634228 35 H 8.106571 8.962760 8.855272 7.870109 6.884250 36 H 6.273876 7.337891 7.316704 6.226691 4.934907 37 H 2.908707 4.244469 5.284189 5.315762 4.317737 38 H 1.084471 2.132750 3.385527 3.875025 3.404200 39 H 2.148873 1.084067 2.156940 3.408940 3.874888 40 H 3.874823 3.409112 2.155684 1.084226 2.150271 41 H 3.394493 3.874151 3.393410 2.147222 1.083367 42 H 8.616824 9.731553 9.749160 8.657251 7.387784 43 H 8.526145 9.741904 9.984942 9.069942 7.752669 31 32 33 34 35 31 C 0.000000 32 H 15.026693 0.000000 33 H 13.451789 4.168979 0.000000 34 H 10.057408 5.527614 6.131595 0.000000 35 H 9.979725 7.853219 7.020113 4.186055 0.000000 36 H 8.635848 6.862508 4.858601 3.969170 5.131825 37 H 6.626454 9.746358 9.768479 4.951601 7.501945 38 H 4.586217 11.770018 11.276426 6.804728 8.462106 39 H 2.674238 14.047519 13.163589 8.978773 9.868557 40 H 2.674210 13.214433 11.195051 8.584105 8.048660 41 H 4.599808 10.737241 8.879383 6.247220 6.223739 42 H 11.057765 5.194290 2.568192 4.800133 6.248902 43 H 11.347444 4.809815 3.514375 4.755727 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.627720 2.240339 0.000000 39 H 8.339292 4.694278 2.459226 0.000000 40 H 6.545450 6.338922 4.959201 4.302042 0.000000 41 H 4.125928 4.793266 4.296657 4.958209 2.482236 42 H 2.485730 7.482190 8.851981 10.702805 8.919515 43 H 3.242398 6.968743 8.563887 10.616040 9.503499 41 42 43 41 H 0.000000 42 H 6.563910 0.000000 43 H 7.116248 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278178 0.0637801 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4405516407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000033 0.000015 -0.000009 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2665 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1303 248. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000000318 -0.000001187 2 9 0.000000317 0.000001546 -0.000000104 3 9 0.000000362 0.000001351 0.000001048 4 8 0.000000057 0.000001389 -0.000001097 5 1 0.000000123 0.000001525 -0.000000198 6 7 0.000000417 0.000002404 -0.000000044 7 7 0.000000248 0.000002115 -0.000001139 8 7 0.000000168 0.000001541 0.000000709 9 7 -0.000000109 -0.000000667 -0.000000015 10 7 -0.000001042 -0.000003220 0.000001043 11 6 0.000000570 0.000002634 -0.000000339 12 6 0.000000517 0.000001910 -0.000000700 13 6 0.000000712 0.000000849 0.000000736 14 6 -0.000000920 -0.000000070 0.000000310 15 6 0.000000634 0.000001530 -0.000000269 16 6 0.000000013 0.000001391 -0.000000127 17 6 0.000000349 0.000000009 0.000000200 18 6 -0.000000341 0.000001675 0.000000825 19 6 0.000000886 0.000001894 0.000000691 20 6 -0.000000097 -0.000000357 0.000001221 21 6 0.000000351 0.000000445 -0.000000079 22 6 0.000000041 -0.000000409 -0.000000255 23 6 -0.000000355 -0.000001085 -0.000001279 24 6 -0.000000278 -0.000000782 -0.000000334 25 6 -0.000000421 -0.000001573 -0.000000356 26 6 -0.000000477 -0.000002507 -0.000000397 27 6 -0.000000818 -0.000003324 -0.000000605 28 6 -0.000000546 -0.000002291 0.000000092 29 6 -0.000000053 -0.000001751 -0.000000062 30 6 -0.000000195 -0.000001361 0.000000650 31 6 0.000000113 -0.000003628 0.000000446 32 1 0.000000461 0.000002887 -0.000000540 33 1 0.000000335 0.000001724 0.000000994 34 1 0.000000255 0.000001081 -0.000000612 35 1 0.000000100 0.000001024 0.000001251 36 1 -0.000000067 -0.000000147 0.000000426 37 1 -0.000000126 -0.000000970 -0.000001621 38 1 -0.000000265 -0.000001466 -0.000000764 39 1 -0.000000584 -0.000002904 -0.000000652 40 1 -0.000000346 -0.000002387 0.000001082 41 1 -0.000000258 -0.000001524 0.000000924 42 1 0.000000215 0.000000975 0.000000505 43 1 -0.000000059 0.000000843 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000908 RMS 0.000000255 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 102 103 111 112 120 122 123 124 131 132 134 135 136 137 147 155 156 157 165 166 167 168 173 174 175 182 184 186 187 188 191 192 DE= -1.18D-11 DEPred=-3.40D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00045 0.00129 0.00179 0.00281 Eigenvalues --- 0.00396 0.00818 0.01061 0.01247 0.01277 Eigenvalues --- 0.01583 0.01714 0.01738 0.01860 0.01937 Eigenvalues --- 0.02038 0.02048 0.02092 0.02102 0.02152 Eigenvalues --- 0.02162 0.02171 0.02202 0.02208 0.02276 Eigenvalues --- 0.02362 0.02429 0.02511 0.02540 0.02665 Eigenvalues --- 0.03365 0.03433 0.03628 0.04464 0.04615 Eigenvalues --- 0.05300 0.05521 0.05663 0.06171 0.06791 Eigenvalues --- 0.07190 0.07434 0.08652 0.09846 0.10537 Eigenvalues --- 0.11012 0.12730 0.13182 0.13322 0.14061 Eigenvalues --- 0.15096 0.15193 0.15708 0.15855 0.15967 Eigenvalues --- 0.16024 0.16387 0.17213 0.17474 0.19054 Eigenvalues --- 0.20049 0.21037 0.21452 0.22141 0.22400 Eigenvalues --- 0.22721 0.22876 0.23377 0.24045 0.24313 Eigenvalues --- 0.24664 0.24955 0.25617 0.26078 0.27919 Eigenvalues --- 0.28095 0.28622 0.29039 0.30612 0.31380 Eigenvalues --- 0.32040 0.32663 0.32819 0.33718 0.34283 Eigenvalues --- 0.34830 0.34889 0.35082 0.35291 0.35364 Eigenvalues --- 0.35426 0.35487 0.35610 0.35716 0.35840 Eigenvalues --- 0.35974 0.36586 0.36631 0.38046 0.39664 Eigenvalues --- 0.41636 0.42022 0.43007 0.43381 0.45327 Eigenvalues --- 0.45713 0.45949 0.46311 0.47994 0.48309 Eigenvalues --- 0.49805 0.50616 0.51567 0.52013 0.52439 Eigenvalues --- 0.53600 0.54931 0.55642 0.58102 0.59824 Eigenvalues --- 0.62786 0.66137 1.29119 Eigenvalue 1 is 2.81D-08 Eigenvector: D87 D88 D85 D86 D21 1 0.46636 0.46269 0.40906 0.40539 -0.11494 D20 D24 D23 D22 D25 1 -0.11041 -0.10469 -0.10015 -0.09960 -0.08934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.97088299D-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= 1.00000000D-04 Quartic linear search produced a step of -0.39818. Iteration 1 RMS(Cart)= 0.00081054 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00002 -0.00002 3.29511 R2 3.23904 0.00000 0.00000 0.00002 0.00002 3.23905 R3 2.53573 -0.00000 -0.00000 -0.00004 -0.00004 2.53570 R4 2.54982 0.00000 0.00000 0.00004 0.00004 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00001 -0.00001 1.84803 R6 2.60627 -0.00000 -0.00000 -0.00005 -0.00005 2.60623 R7 2.56109 -0.00000 -0.00000 -0.00002 -0.00002 2.56106 R8 2.49874 -0.00000 -0.00000 -0.00001 -0.00001 2.49873 R9 2.55184 0.00000 0.00000 0.00001 0.00001 2.55185 R10 2.49601 -0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00004 0.00004 2.53404 R12 2.74946 0.00000 0.00000 0.00002 0.00002 2.74948 R13 2.45747 -0.00000 0.00000 -0.00002 -0.00002 2.45745 R14 2.60383 -0.00000 0.00000 0.00002 0.00002 2.60385 R15 2.18838 0.00000 0.00000 0.00001 0.00001 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00001 0.00001 2.04161 R18 2.86575 0.00000 0.00000 0.00003 0.00003 2.86578 R19 2.05417 0.00000 0.00000 0.00001 0.00001 2.05418 R20 2.06607 -0.00000 -0.00000 -0.00001 -0.00001 2.06605 R21 2.95001 -0.00000 0.00000 0.00001 0.00001 2.95002 R22 2.77735 -0.00000 -0.00000 -0.00001 -0.00002 2.77734 R23 2.79949 -0.00000 -0.00000 0.00008 0.00008 2.79957 R24 2.78120 -0.00000 -0.00000 -0.00003 -0.00003 2.78117 R25 2.98078 -0.00000 -0.00000 -0.00011 -0.00011 2.98067 R26 2.54477 -0.00000 0.00000 -0.00001 -0.00001 2.54475 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00003 0.00003 2.74564 R29 2.54389 0.00000 0.00000 -0.00004 -0.00004 2.54385 R30 2.05715 0.00000 0.00000 -0.00003 -0.00003 2.05712 R31 2.51867 0.00000 0.00000 0.00002 0.00002 2.51869 R32 2.79271 -0.00000 -0.00000 0.00004 0.00003 2.79274 R33 2.05130 -0.00000 -0.00000 -0.00001 -0.00002 2.05129 R34 2.58558 0.00000 0.00000 0.00002 0.00002 2.58560 R35 2.04113 -0.00000 -0.00000 -0.00002 -0.00002 2.04111 R36 2.78780 0.00000 0.00000 0.00006 0.00006 2.78785 R37 2.64833 0.00000 0.00000 0.00003 0.00003 2.64836 R38 2.64711 0.00000 0.00000 0.00004 0.00004 2.64715 R39 2.61845 -0.00000 -0.00000 -0.00001 -0.00001 2.61844 R40 2.04935 -0.00000 -0.00000 -0.00001 -0.00001 2.04934 R41 2.64609 0.00000 0.00000 0.00003 0.00004 2.64613 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00001 0.00001 2.64377 R44 2.71732 0.00000 -0.00000 -0.00001 -0.00001 2.71731 R45 2.62077 -0.00000 -0.00000 -0.00002 -0.00002 2.62075 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00002 -0.00002 2.04724 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87031 -0.00000 -0.00000 -0.00002 -0.00002 1.87029 A3 1.79479 -0.00000 -0.00000 0.00003 0.00003 1.79482 A4 1.79501 0.00000 -0.00000 0.00004 0.00004 1.79505 A5 1.91220 -0.00000 -0.00000 -0.00004 -0.00004 1.91216 A6 2.09746 0.00000 0.00000 0.00004 0.00004 2.09750 A7 2.27350 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99857 0.00000 0.00000 -0.00003 -0.00003 1.99854 A10 2.15963 -0.00000 0.00000 0.00004 0.00004 2.15967 A11 2.12499 -0.00000 -0.00000 -0.00001 -0.00001 2.12498 A12 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 0.00000 0.00001 0.00001 2.21698 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00001 2.14201 A15 1.92404 0.00000 -0.00000 0.00002 0.00002 1.92406 A16 1.88822 -0.00000 -0.00000 -0.00003 -0.00003 1.88819 A17 1.90417 0.00000 0.00000 0.00003 0.00003 1.90421 A18 1.96321 0.00000 0.00000 -0.00000 -0.00000 1.96320 A19 1.87323 -0.00000 -0.00000 -0.00006 -0.00006 1.87317 A20 1.91039 0.00000 0.00000 0.00004 0.00004 1.91043 A21 1.97950 0.00000 0.00000 0.00001 0.00001 1.97952 A22 2.00568 -0.00000 0.00000 0.00005 0.00005 2.00573 A23 2.00206 -0.00000 -0.00000 0.00005 0.00005 2.00211 A24 2.11732 0.00000 -0.00000 -0.00003 -0.00003 2.11728 A25 2.10861 -0.00000 0.00000 -0.00006 -0.00006 2.10855 A26 2.03185 -0.00000 -0.00000 -0.00009 -0.00009 2.03175 A27 2.14730 0.00000 0.00000 -0.00001 -0.00001 2.14729 A28 1.94764 0.00000 0.00000 -0.00005 -0.00005 1.94759 A29 2.07649 -0.00000 -0.00000 0.00007 0.00006 2.07656 A30 2.10661 0.00000 0.00000 0.00011 0.00011 2.10673 A31 2.10008 0.00000 0.00000 0.00004 0.00004 2.10011 A32 2.08542 -0.00000 0.00000 -0.00002 -0.00002 2.08540 A33 2.09759 -0.00000 -0.00000 -0.00002 -0.00002 2.09758 A34 2.10963 0.00000 0.00000 0.00001 0.00001 2.10965 A35 2.07425 -0.00000 -0.00000 0.00001 0.00001 2.07426 A36 2.08177 -0.00000 0.00000 -0.00003 -0.00003 2.08174 A37 2.01782 -0.00000 0.00000 -0.00009 -0.00009 2.01773 A38 2.06518 -0.00000 -0.00000 0.00001 0.00001 2.06519 A39 2.18079 0.00000 0.00000 0.00006 0.00006 2.18085 A40 2.15296 -0.00000 -0.00000 0.00010 0.00010 2.15306 A41 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 0.00004 0.00004 2.12887 A43 2.08531 0.00000 0.00000 -0.00005 -0.00005 2.08526 A44 2.18386 -0.00000 -0.00000 -0.00004 -0.00004 2.18382 A45 2.03210 0.00000 0.00000 0.00005 0.00005 2.03215 A46 2.12829 -0.00000 -0.00000 0.00002 0.00002 2.12831 A47 1.93502 0.00000 -0.00000 0.00003 0.00003 1.93505 A48 1.94958 0.00000 0.00000 -0.00004 -0.00004 1.94954 A49 1.99285 0.00000 0.00000 0.00002 0.00002 1.99287 A50 2.19238 -0.00000 -0.00000 0.00001 0.00001 2.19238 A51 2.09789 -0.00000 0.00000 -0.00003 -0.00003 2.09786 A52 1.93215 0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.09991 -0.00000 -0.00000 0.00002 0.00002 2.09992 A54 2.25113 0.00000 0.00000 -0.00001 -0.00001 2.25111 A55 1.99649 -0.00000 0.00000 -0.00001 -0.00001 1.99648 A56 2.07837 -0.00000 -0.00000 -0.00003 -0.00003 2.07834 A57 2.20831 0.00000 0.00000 0.00004 0.00004 2.20835 A58 2.11659 0.00000 -0.00000 0.00006 0.00006 2.11665 A59 2.08747 -0.00000 -0.00000 -0.00005 -0.00005 2.08741 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00001 -0.00001 2.10661 A62 2.10130 0.00000 0.00000 0.00001 0.00001 2.10130 A63 2.07526 -0.00000 -0.00000 0.00001 0.00001 2.07526 A64 2.08711 -0.00000 -0.00000 0.00001 0.00001 2.08711 A65 2.10225 0.00000 0.00000 0.00001 0.00001 2.10226 A66 2.09383 0.00000 0.00000 -0.00002 -0.00002 2.09381 A67 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 A68 2.09089 -0.00000 -0.00000 -0.00001 -0.00001 2.09089 A69 2.09227 -0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00001 -0.00001 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00001 0.00001 2.10252 A73 2.10619 0.00000 0.00000 0.00001 0.00001 2.10621 A74 2.07835 -0.00000 0.00000 -0.00002 -0.00002 2.07833 A75 2.09864 -0.00000 -0.00000 0.00001 0.00001 2.09865 A76 3.14169 0.00000 0.00000 0.00014 0.00014 3.14183 A77 3.14165 -0.00000 -0.00000 -0.00007 -0.00007 3.14157 D1 0.00857 0.00000 -0.00000 0.00013 0.00013 0.00870 D2 3.13760 0.00000 0.00000 0.00011 0.00011 3.13771 D3 -0.00895 -0.00000 0.00000 0.00000 0.00000 -0.00895 D4 3.13215 -0.00000 -0.00000 0.00004 0.00004 3.13219 D5 -0.89827 -0.00000 -0.00001 -0.00019 -0.00020 -0.89847 D6 1.64395 0.00000 -0.00001 -0.00016 -0.00018 1.64377 D7 2.86348 0.00000 -0.00001 -0.00018 -0.00019 2.86329 D8 -0.00672 -0.00000 0.00000 0.00002 0.00002 -0.00670 D9 3.13458 -0.00000 -0.00000 -0.00005 -0.00005 3.13454 D10 0.00549 0.00000 -0.00000 0.00001 0.00001 0.00550 D11 -3.13144 -0.00000 -0.00000 -0.00006 -0.00006 -3.13150 D12 -0.00131 -0.00000 0.00000 0.00005 0.00005 -0.00126 D13 3.13371 -0.00000 0.00000 0.00001 0.00001 3.13372 D14 0.00507 0.00000 -0.00000 -0.00005 -0.00005 0.00503 D15 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13622 D16 -0.00281 -0.00000 0.00000 -0.00004 -0.00004 -0.00285 D17 3.13436 0.00000 0.00000 0.00002 0.00003 3.13439 D18 -3.13696 0.00000 -0.00000 0.00001 0.00001 -3.13695 D19 0.00021 0.00000 -0.00000 0.00008 0.00008 0.00029 D20 -0.82725 0.00000 0.00001 0.00033 0.00034 -0.82691 D21 -2.98059 0.00000 0.00001 0.00034 0.00035 -2.98024 D22 1.22564 0.00000 0.00001 0.00029 0.00030 1.22594 D23 2.30623 0.00000 0.00002 0.00027 0.00029 2.30652 D24 0.15289 0.00000 0.00002 0.00028 0.00030 0.15319 D25 -1.92407 0.00000 0.00002 0.00023 0.00025 -1.92382 D26 -0.00562 -0.00000 -0.00000 -0.00021 -0.00021 -0.00583 D27 -3.13539 -0.00000 -0.00000 -0.00020 -0.00020 -3.13559 D28 -0.00158 0.00000 0.00000 0.00022 0.00022 -0.00136 D29 -3.13790 -0.00000 0.00000 0.00005 0.00005 -3.13786 D30 1.20808 0.00000 0.00001 0.00017 0.00018 1.20825 D31 -1.29145 0.00000 0.00001 0.00011 0.00012 -1.29134 D32 -2.59556 0.00000 0.00001 0.00020 0.00021 -2.59534 D33 -2.96606 0.00000 0.00001 0.00014 0.00015 -2.96592 D34 0.81759 0.00000 0.00001 0.00008 0.00009 0.81768 D35 -0.48651 0.00000 0.00001 0.00018 0.00018 -0.48633 D36 -0.86382 0.00000 0.00001 0.00015 0.00016 -0.86366 D37 2.91983 0.00000 0.00001 0.00009 0.00010 2.91993 D38 1.61573 0.00000 0.00001 0.00019 0.00020 1.61592 D39 -0.03983 0.00000 -0.00000 -0.00011 -0.00011 -0.03994 D40 -2.56006 -0.00000 0.00000 0.00019 0.00019 -2.55987 D41 2.45084 0.00000 -0.00000 -0.00006 -0.00006 2.45078 D42 -0.06940 0.00000 0.00000 0.00024 0.00024 -0.06916 D43 0.07408 0.00000 0.00000 0.00003 0.00003 0.07411 D44 2.66964 0.00000 0.00000 -0.00004 -0.00004 2.66959 D45 -2.39756 0.00000 -0.00000 0.00001 0.00001 -2.39755 D46 0.19800 0.00000 -0.00000 -0.00006 -0.00007 0.19794 D47 -2.86957 -0.00000 0.00000 0.00022 0.00022 -2.86935 D48 0.28713 -0.00000 0.00000 0.00011 0.00011 0.28724 D49 -0.28056 -0.00000 0.00000 -0.00003 -0.00003 -0.28059 D50 2.87614 -0.00000 0.00000 -0.00014 -0.00013 2.87601 D51 2.30012 0.00000 0.00001 0.00022 0.00022 2.30034 D52 -0.82637 0.00000 0.00001 0.00011 0.00012 -0.82625 D53 0.06119 -0.00000 -0.00001 -0.00015 -0.00016 0.06103 D54 3.06603 -0.00000 -0.00000 -0.00026 -0.00026 3.06577 D55 -2.48517 0.00000 -0.00000 0.00015 0.00014 -2.48503 D56 0.51967 0.00000 -0.00000 0.00004 0.00004 0.51970 D57 1.22833 -0.00000 -0.00001 -0.00009 -0.00009 1.22824 D58 -2.05002 0.00000 -0.00000 -0.00019 -0.00020 -2.05022 D59 -0.20679 -0.00000 -0.00000 -0.00011 -0.00011 -0.20690 D60 -2.55868 -0.00000 -0.00000 -0.00010 -0.00010 -2.55878 D61 2.32188 0.00000 0.00000 0.00011 0.00011 2.32199 D62 -0.03001 -0.00000 0.00000 0.00012 0.00012 -0.02989 D63 3.13389 0.00000 -0.00000 -0.00004 -0.00004 3.13385 D64 -0.21011 -0.00000 -0.00000 -0.00009 -0.00009 -0.21020 D65 -0.02292 0.00000 -0.00000 0.00007 0.00007 -0.02285 D66 2.91627 -0.00000 -0.00000 0.00002 0.00002 2.91628 D67 -2.83403 -0.00000 -0.00000 0.00011 0.00011 -2.83392 D68 0.50738 0.00000 -0.00000 0.00022 0.00022 0.50760 D69 0.50585 -0.00000 -0.00000 0.00016 0.00016 0.50600 D70 -2.43593 0.00000 -0.00000 0.00027 0.00027 -2.43567 D71 -0.27010 -0.00000 0.00000 -0.00015 -0.00015 -0.27025 D72 2.65668 -0.00000 0.00000 -0.00027 -0.00027 2.65640 D73 2.74733 0.00000 0.00000 -0.00008 -0.00007 2.74726 D74 -0.25196 0.00000 -0.00000 0.00004 0.00004 -0.25192 D75 -0.11182 0.00000 0.00000 0.00008 0.00008 -0.11174 D76 3.01651 0.00000 0.00001 0.00006 0.00006 3.01657 D77 1.20782 -0.00000 0.00000 0.00011 0.00011 1.20793 D78 -1.94704 -0.00000 0.00001 0.00009 0.00009 -1.94695 D79 -2.72924 0.00000 0.00000 0.00012 0.00013 -2.72911 D80 0.39909 0.00000 0.00001 0.00010 0.00011 0.39920 D81 0.00799 0.00000 -0.00000 -0.00012 -0.00012 0.00787 D82 -3.13933 0.00000 -0.00000 0.00007 0.00006 -3.13926 D83 -3.13306 -0.00000 0.00000 -0.00016 -0.00016 -3.13322 D84 0.00281 0.00000 0.00000 0.00002 0.00002 0.00283 D85 -3.06456 0.00000 0.00001 -0.00121 -0.00120 -3.06577 D86 0.07837 0.00000 0.00001 -0.00121 -0.00120 0.07717 D87 0.08300 0.00000 0.00001 -0.00141 -0.00140 0.08160 D88 -3.05726 -0.00000 0.00001 -0.00140 -0.00139 -3.05865 D89 -3.13568 -0.00000 0.00000 -0.00016 -0.00016 -3.13584 D90 0.01123 0.00000 0.00000 -0.00021 -0.00021 0.01102 D91 0.00458 0.00000 0.00000 -0.00017 -0.00016 0.00441 D92 -3.13170 0.00000 0.00000 -0.00021 -0.00021 -3.13191 D93 3.13673 0.00000 0.00000 0.00010 0.00010 3.13683 D94 -0.00379 0.00000 -0.00000 0.00016 0.00016 -0.00363 D95 -0.00355 -0.00000 -0.00000 0.00010 0.00010 -0.00345 D96 3.13911 -0.00000 -0.00000 0.00016 0.00016 3.13927 D97 -0.00233 -0.00000 -0.00000 0.00011 0.00011 -0.00222 D98 -3.14138 0.00000 -0.00000 0.00003 0.00003 -3.14135 D99 3.13402 -0.00000 -0.00000 0.00016 0.00016 3.13418 D100 -0.00503 -0.00000 -0.00000 0.00007 0.00007 -0.00495 D101 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00001 -0.00001 -3.14109 D103 3.13808 -0.00000 -0.00000 0.00009 0.00009 3.13816 D104 -0.00203 0.00000 0.00000 0.00008 0.00008 -0.00195 D105 0.00199 -0.00000 0.00000 -0.00006 -0.00006 0.00193 D106 -3.14073 0.00000 0.00000 -0.00007 -0.00007 -3.14081 D107 -3.14109 -0.00000 -0.00000 -0.00006 -0.00006 -3.14115 D108 -0.00063 -0.00000 0.00000 -0.00007 -0.00007 -0.00070 D109 0.00030 0.00000 -0.00000 0.00001 0.00001 0.00031 D110 3.14081 0.00000 0.00000 -0.00005 -0.00005 3.14076 D111 -3.14015 -0.00000 -0.00000 0.00002 0.00002 -3.14013 D112 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004685 0.000006 NO RMS Displacement 0.000811 0.000004 NO Predicted change in Energy=-9.915161D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649814 5.299678 7.298211 2 9 0 -1.111942 7.918207 3.843635 3 9 0 3.887771 9.620313 3.884437 4 8 0 3.116027 5.624175 4.903955 5 1 0 3.257189 5.387564 3.965635 6 7 0 5.254103 7.459488 0.949481 7 7 0 4.347569 6.055135 2.456934 8 7 0 4.950339 7.089693 3.081339 9 7 0 2.054868 7.542429 8.479487 10 7 0 -0.390822 9.415072 15.445899 11 6 0 4.553025 6.322779 1.179924 12 6 0 5.482332 7.916216 2.169198 13 6 0 4.939617 7.173964 4.533821 14 6 0 3.540251 6.926744 5.063391 15 6 0 2.419355 8.004813 4.927963 16 6 0 1.063702 7.507847 4.596336 17 6 0 0.116835 8.357887 4.155569 18 6 0 0.344527 9.789323 4.256366 19 6 0 1.631950 10.178875 4.202462 20 6 0 2.657845 9.343779 4.365574 21 6 0 3.076252 7.577449 6.296807 22 6 0 2.297547 6.917212 7.365342 23 6 0 1.011590 5.521517 8.873446 24 6 0 1.324837 6.764612 9.351645 25 6 0 0.953755 7.318383 10.667720 26 6 0 0.290713 6.538153 11.624636 27 6 0 -0.058258 7.072472 12.854539 28 6 0 0.257947 8.405522 13.143936 29 6 0 0.923035 9.194750 12.199453 30 6 0 1.266402 8.649680 10.971313 31 6 0 -0.101464 8.964584 14.419061 32 1 0 4.184052 5.676203 0.397003 33 1 0 6.010882 8.819530 2.437282 34 1 0 0.835097 6.457023 4.724357 35 1 0 -0.487432 10.424958 4.554393 36 1 0 3.703331 8.371737 6.689459 37 1 0 0.448799 4.732242 9.349836 38 1 0 0.046674 5.502554 11.414770 39 1 0 -0.570882 6.465206 13.591864 40 1 0 1.165496 10.225993 12.430323 41 1 0 1.780888 9.251504 10.231875 42 1 0 5.326164 8.148817 4.819948 43 1 0 5.585221 6.391916 4.942376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139852 0.000000 3 F 5.943921 5.281662 0.000000 4 O 2.826224 4.925706 4.195727 0.000000 5 H 3.701006 5.050578 4.280232 0.977935 0.000000 6 N 7.613282 7.008073 3.892300 4.855678 4.168659 7 N 5.593439 5.932979 3.867774 2.773145 1.977563 8 N 5.646205 6.165937 2.859730 2.972267 2.558510 9 N 2.566986 5.626813 5.365782 4.194066 5.144306 10 N 9.353367 11.720629 12.329473 11.738887 12.701389 11 C 6.849000 6.460077 4.316327 4.052335 3.211542 12 C 6.916736 6.803543 2.896311 4.281559 3.817398 13 C 4.688028 6.136092 2.740931 2.421637 2.518854 14 C 3.348957 4.910570 2.960747 1.379156 1.911614 15 C 3.678047 3.695040 2.419718 2.480598 2.911706 16 C 3.538314 2.338457 3.597871 2.802657 3.115248 17 C 4.645306 1.341832 3.985874 4.126550 4.326744 18 C 5.577948 2.406808 3.566717 5.044704 5.286171 19 C 5.778455 3.573278 2.345604 4.841473 5.064992 20 C 5.096199 4.063984 1.349326 3.786191 4.021293 21 C 2.868061 4.865711 3.263647 2.399353 3.203544 22 C 1.743698 5.002902 4.685324 2.898323 3.849512 23 C 1.714032 5.962592 7.068434 4.494002 5.398821 24 C 2.543272 6.132442 6.679373 4.928580 5.885520 25 C 3.989142 7.155070 7.740818 6.384884 7.345190 26 C 4.700949 8.025955 9.074647 7.347469 8.293620 27 C 6.077260 9.111636 10.125482 8.682479 9.635545 28 C 6.764322 9.413271 10.019464 9.154332 10.116557 29 C 6.302537 8.694274 8.838001 8.413235 9.366894 30 C 4.986099 7.549527 7.618236 7.027633 7.980235 31 C 8.197867 10.674999 11.283718 10.585265 11.547716 32 H 7.361441 6.704730 5.273138 4.632062 3.698313 33 H 7.418686 7.316067 2.691303 4.967389 4.658012 34 H 2.937335 2.588763 4.475566 2.434857 2.754257 35 H 6.193937 2.679364 4.498744 6.012872 6.304297 36 H 3.745004 5.611707 3.075892 3.328971 4.064917 37 H 2.444092 6.550155 8.098788 5.260752 6.107874 38 H 4.422360 8.031180 9.402972 7.199058 8.112351 39 H 6.774955 9.870761 11.138601 9.475252 10.415360 40 H 7.130337 9.178442 8.989427 9.034795 9.971786 41 H 4.923463 7.138330 6.698130 6.582313 7.508346 42 H 5.270193 6.515794 2.260411 3.356424 3.554578 43 H 4.714910 6.956206 3.797779 2.586083 2.717072 6 7 8 9 10 6 N 0.000000 7 N 2.250872 0.000000 8 N 2.184912 1.350378 0.000000 9 N 8.181869 6.613597 6.142371 0.000000 10 N 15.679147 14.228659 13.668129 7.617026 0.000000 11 C 1.355257 1.320833 2.088394 7.811015 15.411747 12 C 1.322271 2.198659 1.340954 7.190756 14.594906 13 C 3.609421 2.432234 1.454964 4.901614 12.349477 14 C 4.488359 2.864452 2.437916 3.775598 11.377239 15 C 4.915435 3.691238 3.263946 3.599996 10.977837 16 C 5.555299 4.179856 4.192376 4.007801 11.111533 17 C 6.121899 5.107558 5.111267 4.808036 11.351075 18 C 6.361412 5.762505 5.466460 5.080211 11.219913 19 C 5.576464 5.237050 4.670296 5.042088 11.449449 20 C 4.686236 4.160920 3.462036 4.531305 11.492305 21 C 5.775019 4.321841 3.753577 2.410092 9.955067 22 C 7.085094 5.388713 5.041798 1.300427 8.874798 23 C 9.194774 7.251560 7.177842 2.308185 7.766832 24 C 9.301524 7.561568 7.250288 1.377899 6.863553 25 C 10.628127 8.973894 8.577771 2.459880 5.388413 26 C 11.808600 10.036839 9.747011 3.743364 4.831481 27 C 13.042292 11.338275 10.981884 4.881316 3.509063 28 C 13.212165 11.681667 11.180599 5.072567 2.595983 29 C 12.179129 10.793577 10.187760 4.224850 3.509155 30 C 10.851518 9.419124 8.846278 2.838464 4.832612 31 C 14.573161 13.090122 12.553083 6.476947 1.158043 32 H 2.151824 2.100868 3.129027 8.564040 16.167186 33 H 2.153133 3.226279 2.128826 7.334117 14.510706 34 H 5.897647 4.200022 4.476046 4.094747 11.189477 35 H 7.399638 6.846308 6.547002 5.493508 10.938652 36 H 6.015351 4.867849 4.027058 2.570871 9.722442 37 H 10.054590 8.028857 8.069417 3.351734 7.732778 38 H 11.851970 9.952179 9.798521 4.099978 5.634643 39 H 13.955246 12.179737 11.888860 5.847339 3.488779 40 H 12.497199 11.268990 10.562429 4.858148 3.489043 41 H 10.071613 8.789444 8.114740 2.463100 5.650587 42 H 3.932033 3.305297 2.070206 4.945837 12.132525 43 H 4.146392 2.796896 2.086487 5.128180 12.456988 11 12 13 14 15 11 C 0.000000 12 C 2.093159 0.000000 13 C 3.481751 2.537108 0.000000 14 C 4.058547 3.623133 1.516506 0.000000 15 C 4.629209 4.123162 2.682793 1.561084 0.000000 16 C 5.025100 5.057871 3.890771 2.586332 1.481467 17 C 5.716285 5.738406 4.980359 3.819959 2.454150 18 C 6.260421 5.853361 5.294519 4.365581 2.817876 19 C 5.704199 4.907059 4.481066 3.867708 2.423407 20 C 4.781894 3.852237 3.153235 2.666018 1.471730 21 C 5.471521 4.789691 2.596738 1.469702 1.577305 22 C 6.610591 6.175821 3.881232 2.615985 2.671803 23 C 8.507294 8.406489 6.082131 4.783858 4.869846 24 C 8.797354 8.378454 6.037022 4.829437 4.722821 25 C 10.196285 9.648331 7.316602 6.184807 5.963554 26 C 11.282982 10.874616 8.502718 7.332150 7.178275 27 C 12.574681 12.065925 9.706874 8.583268 8.356940 28 C 12.881113 12.164641 9.877694 8.846214 8.504967 29 C 11.952199 11.091792 8.886981 7.932027 7.518610 30 C 10.587145 9.787198 7.557218 6.560673 6.186051 31 C 14.279991 13.503222 11.239964 10.244191 9.866947 32 H 1.080356 3.137494 4.464016 4.873758 5.391306 33 H 3.152786 1.080375 2.872450 4.072236 4.445933 34 H 5.138483 5.500443 4.171018 2.766485 2.224181 35 H 7.322644 6.900799 6.326314 5.358994 3.800798 36 H 5.939291 4.879047 2.758594 2.181444 2.210452 37 H 9.280190 9.329293 7.023066 5.722457 5.843439 38 H 11.213030 10.993304 8.607088 7.387381 7.346399 39 H 13.428736 13.008617 10.626198 9.478886 9.293820 40 H 12.380707 11.369293 9.268959 8.414047 7.924090 41 H 9.909590 8.971646 6.838242 5.934062 5.485742 42 H 4.145109 2.665514 1.087026 2.177663 2.912378 43 H 3.902084 3.166164 1.093308 2.117213 3.553077 16 17 18 19 20 16 C 0.000000 17 C 1.346626 0.000000 18 C 2.416179 1.452932 0.000000 19 C 2.759063 2.369339 1.346147 0.000000 20 C 2.442373 2.733645 2.358362 1.332835 0.000000 21 C 2.635679 3.735256 4.064247 3.638641 2.650406 22 C 3.088465 4.139286 4.661441 4.591870 3.875132 23 C 4.716131 5.577090 6.322702 6.625248 6.135206 24 C 4.820120 5.567495 6.005976 6.185919 5.769742 25 C 6.075334 6.647489 6.897982 7.102248 6.835437 26 C 7.136863 7.689514 8.053844 8.375108 8.134423 27 C 8.345434 8.795171 9.026189 9.346924 9.197749 28 C 8.632295 8.989600 8.995071 9.218602 9.148742 29 C 7.789276 8.127384 7.986290 8.088445 8.025051 30 C 6.479598 6.918165 6.873074 6.949058 6.786286 31 C 9.998281 10.283725 10.205855 10.433510 10.432171 32 H 5.543095 6.153089 6.823078 6.424080 5.615156 33 H 5.554873 6.156738 6.029689 4.913118 3.903333 34 H 1.082997 2.110144 3.400573 3.841813 3.432856 35 H 3.304136 2.190201 1.088581 2.162451 3.331271 36 H 3.477803 4.391326 4.383042 3.706956 2.727334 37 H 5.538759 6.343179 7.178327 7.586904 7.140661 38 H 7.179596 7.800888 8.349123 8.740622 8.441824 39 H 9.202092 9.648775 9.951846 10.334635 10.189960 40 H 8.292770 8.547576 8.226678 8.241207 8.248975 41 H 5.942558 6.363105 6.169204 6.102132 5.932205 42 H 4.316182 5.255684 5.274996 4.260239 2.958769 43 H 4.670031 5.864074 6.283141 5.524210 4.197110 21 22 23 24 25 21 C 0.000000 22 C 1.477857 0.000000 23 C 3.889570 2.424052 0.000000 24 C 3.613889 2.216947 1.368240 0.000000 25 C 4.865901 3.587815 2.539978 1.475268 0.000000 26 C 6.101240 4.723627 3.020307 2.507426 1.401453 27 C 7.285877 5.975384 4.404445 3.778624 2.422152 28 C 7.450619 6.306123 5.207931 4.267588 2.792430 29 C 6.487931 5.517708 4.956088 3.765240 2.422376 30 C 5.126036 4.131311 3.775099 2.486005 1.400810 31 C 8.831367 7.726704 6.621741 5.705517 4.230370 32 H 6.296796 7.325077 9.051990 9.462841 10.891244 33 H 5.005072 6.457046 8.791701 8.601751 9.775893 34 H 2.958163 3.053741 4.256907 4.663288 6.006628 35 H 4.883049 5.287895 6.704105 6.300483 7.007182 36 H 1.085494 2.132765 4.487652 3.915012 4.949372 37 H 4.931501 3.482841 1.080110 2.213137 2.946171 38 H 6.298974 4.844126 2.718410 2.735503 2.162895 39 H 8.231435 6.870355 5.065396 4.654337 3.406325 40 H 6.948798 6.154966 5.899759 4.635171 3.406729 41 H 4.468242 3.732676 4.043507 2.677204 2.147340 42 H 2.751304 4.143476 6.476812 6.201848 7.348742 43 H 3.087863 4.117705 6.093357 6.142591 7.422155 26 27 28 29 30 26 C 0.000000 27 C 1.385619 0.000000 28 C 2.407574 1.400271 0.000000 29 C 2.790655 2.428197 1.399025 0.000000 30 C 2.416060 2.790851 2.407672 1.386843 0.000000 31 C 3.721584 2.455542 1.437940 2.455450 3.722525 32 H 11.914730 13.233933 13.614249 12.740183 11.365310 33 H 11.060401 12.182197 12.161418 11.014852 9.765686 34 H 6.922195 8.202239 8.661354 7.961153 6.634623 35 H 8.105622 8.961908 8.855166 7.870819 6.885086 36 H 6.274070 7.337973 7.316562 6.226350 4.934587 37 H 2.908783 4.244612 5.284374 5.315939 4.317868 38 H 1.084465 2.132742 3.385539 3.875055 3.404231 39 H 2.148873 1.084068 2.156947 3.408960 3.874897 40 H 3.874861 3.409140 2.155692 1.084228 2.150269 41 H 3.394507 3.874146 3.393396 2.147207 1.083354 42 H 8.617063 9.731658 9.748922 8.656709 7.387274 43 H 8.526769 9.742399 9.984991 9.069566 7.752275 31 32 33 34 35 31 C 0.000000 32 H 15.026551 0.000000 33 H 13.451574 4.168999 0.000000 34 H 10.057450 5.527311 6.131958 0.000000 35 H 9.979647 7.852218 7.020517 4.185987 0.000000 36 H 8.635663 6.862362 4.858634 3.969197 5.131932 37 H 6.626655 9.746610 9.768628 4.951682 7.501988 38 H 4.586215 11.770269 11.276941 6.803988 8.460503 39 H 2.674229 14.047643 13.163858 8.978281 9.867243 40 H 2.674214 13.214124 11.194497 8.584650 8.049971 41 H 4.599794 10.736977 8.878915 6.247911 6.225438 42 H 11.057468 5.194294 2.568227 4.800103 6.248939 43 H 11.347448 4.809984 3.514256 4.755571 7.300212 36 37 38 39 40 36 H 0.000000 37 H 5.560171 0.000000 38 H 6.628115 2.240321 0.000000 39 H 8.339481 4.694435 2.459230 0.000000 40 H 6.544951 6.339114 4.959233 4.302059 0.000000 41 H 4.125347 4.793348 4.296669 4.958206 2.482239 42 H 2.485629 7.482082 8.852536 10.703093 8.918723 43 H 3.242453 6.968719 8.564949 10.616808 9.502813 41 42 43 41 H 0.000000 42 H 6.563067 0.000000 43 H 7.115405 1.780113 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278173 0.0637792 0.0619126 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4457650990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.001392 -0.001031 0.000670 Rot= 1.000000 0.000021 -0.000008 -0.000054 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2302 1575. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387518 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010259 -0.000000910 -0.000000769 2 9 -0.000014491 -0.000004812 -0.000004503 3 9 -0.000016396 0.000008085 0.000009871 4 8 -0.000003120 -0.000012576 -0.000002967 5 1 -0.000000165 0.000000899 -0.000004494 6 7 0.000009359 0.000016396 -0.000009878 7 7 -0.000001165 -0.000011629 0.000017309 8 7 0.000000300 0.000005288 -0.000027897 9 7 -0.000026516 0.000002168 0.000004213 10 7 0.000001802 -0.000012887 -0.000004796 11 6 -0.000007063 0.000004886 0.000019233 12 6 0.000001578 -0.000012375 0.000015643 13 6 -0.000012417 0.000000970 -0.000006579 14 6 0.000028328 0.000031268 -0.000011033 15 6 -0.000027038 -0.000023775 -0.000013750 16 6 0.000013869 -0.000002258 0.000005862 17 6 0.000008536 0.000010216 0.000011138 18 6 0.000008450 -0.000011650 -0.000001449 19 6 0.000029047 -0.000006944 0.000009408 20 6 -0.000004269 0.000029591 -0.000014792 21 6 -0.000011629 -0.000013609 0.000019599 22 6 0.000013681 0.000004973 -0.000008545 23 6 0.000001435 0.000019469 0.000000768 24 6 0.000010207 -0.000008369 0.000014143 25 6 0.000001577 0.000004065 -0.000005816 26 6 0.000014978 0.000006644 -0.000016507 27 6 -0.000002191 0.000014826 0.000004290 28 6 0.000000958 -0.000020146 -0.000003382 29 6 -0.000006991 -0.000003971 0.000012457 30 6 -0.000010218 -0.000023653 -0.000006770 31 6 -0.000004217 0.000013601 0.000005757 32 1 0.000002748 0.000003614 -0.000001569 33 1 -0.000002825 0.000001272 -0.000000542 34 1 -0.000000053 0.000001357 0.000001151 35 1 -0.000005553 0.000009805 -0.000001033 36 1 0.000006866 0.000002996 -0.000000817 37 1 -0.000001459 -0.000008996 -0.000000138 38 1 -0.000000544 -0.000005200 -0.000001248 39 1 -0.000000043 -0.000003273 -0.000000916 40 1 0.000000424 -0.000003888 0.000001484 41 1 0.000006451 0.000002114 -0.000002200 42 1 0.000000488 -0.000003822 0.000001557 43 1 0.000007541 0.000000238 -0.000001491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031268 RMS 0.000010970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030092 RMS 0.000006428 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 2.53D-08 DEPred=-9.92D-10 R=-2.55D+01 Trust test=-2.55D+01 RLast= 3.03D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00044 0.00138 0.00224 0.00325 Eigenvalues --- 0.00729 0.00906 0.00997 0.01229 0.01302 Eigenvalues --- 0.01589 0.01709 0.01856 0.01883 0.01945 Eigenvalues --- 0.02004 0.02047 0.02093 0.02111 0.02147 Eigenvalues --- 0.02159 0.02163 0.02190 0.02208 0.02272 Eigenvalues --- 0.02279 0.02401 0.02488 0.02606 0.02673 Eigenvalues --- 0.03320 0.03539 0.03781 0.04462 0.04710 Eigenvalues --- 0.04887 0.05358 0.05604 0.06161 0.06710 Eigenvalues --- 0.07215 0.07976 0.08523 0.09599 0.09888 Eigenvalues --- 0.10883 0.12390 0.13161 0.13515 0.14118 Eigenvalues --- 0.15031 0.15161 0.15724 0.15873 0.15976 Eigenvalues --- 0.16090 0.16763 0.17193 0.17817 0.18906 Eigenvalues --- 0.19679 0.21086 0.21435 0.22141 0.22392 Eigenvalues --- 0.22672 0.23305 0.23420 0.24005 0.24275 Eigenvalues --- 0.24656 0.24973 0.25626 0.25998 0.27525 Eigenvalues --- 0.28052 0.28719 0.28952 0.29953 0.31240 Eigenvalues --- 0.31951 0.32792 0.33068 0.33777 0.34355 Eigenvalues --- 0.34802 0.34840 0.35045 0.35252 0.35375 Eigenvalues --- 0.35435 0.35488 0.35694 0.35789 0.35853 Eigenvalues --- 0.35937 0.36232 0.36723 0.37509 0.39961 Eigenvalues --- 0.41863 0.42580 0.42978 0.44952 0.45485 Eigenvalues --- 0.45848 0.46307 0.46472 0.48101 0.48659 Eigenvalues --- 0.49756 0.50617 0.51557 0.52069 0.52564 Eigenvalues --- 0.53583 0.54829 0.55465 0.59386 0.59574 Eigenvalues --- 0.62777 0.66487 1.29093 Eigenvalue 1 is 2.48D-08 Eigenvector: D87 D88 D85 D86 D92 1 0.49951 0.49357 0.48014 0.47420 0.06390 D83 D90 D99 D76 D4 1 0.05990 0.05799 -0.05012 -0.04936 -0.04907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.13313781D-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=T Rises=F RFO-DIIS coefs: -0.00198 0.00779 0.12317 0.87103 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080285 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 0.00000 0.00002 0.00000 0.00002 3.29513 R2 3.23905 -0.00000 -0.00002 -0.00000 -0.00002 3.23903 R3 2.53570 0.00002 0.00004 -0.00000 0.00004 2.53573 R4 2.54986 -0.00002 -0.00004 0.00000 -0.00004 2.54982 R5 1.84803 0.00000 0.00001 0.00000 0.00001 1.84804 R6 2.60623 0.00001 0.00005 -0.00000 0.00005 2.60627 R7 2.56106 0.00001 0.00002 0.00000 0.00002 2.56109 R8 2.49873 -0.00000 0.00001 0.00000 0.00001 2.49874 R9 2.55185 -0.00001 -0.00001 -0.00000 -0.00001 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53404 -0.00002 -0.00004 -0.00000 -0.00004 2.53400 R12 2.74948 -0.00001 -0.00002 -0.00000 -0.00002 2.74946 R13 2.45745 0.00001 0.00002 -0.00000 0.00002 2.45747 R14 2.60385 -0.00001 -0.00002 0.00000 -0.00002 2.60383 R15 2.18838 -0.00001 -0.00001 -0.00000 -0.00001 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00001 0.00000 -0.00001 2.04161 R18 2.86578 -0.00001 -0.00003 -0.00000 -0.00003 2.86575 R19 2.05418 -0.00000 -0.00001 0.00000 -0.00001 2.05417 R20 2.06605 0.00000 0.00001 0.00000 0.00001 2.06607 R21 2.95002 0.00001 -0.00001 -0.00000 -0.00001 2.95001 R22 2.77734 0.00001 0.00001 0.00000 0.00001 2.77735 R23 2.79957 -0.00001 -0.00008 0.00000 -0.00007 2.79949 R24 2.78117 0.00002 0.00002 0.00000 0.00003 2.78119 R25 2.98067 -0.00000 0.00011 -0.00000 0.00011 2.98078 R26 2.54475 0.00000 0.00001 -0.00000 0.00001 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74564 0.00000 -0.00003 0.00000 -0.00003 2.74562 R29 2.54385 0.00000 0.00004 -0.00000 0.00004 2.54389 R30 2.05712 0.00001 0.00003 -0.00000 0.00003 2.05715 R31 2.51869 -0.00003 -0.00002 0.00000 -0.00002 2.51868 R32 2.79274 -0.00000 -0.00004 0.00000 -0.00003 2.79271 R33 2.05129 0.00001 0.00001 0.00000 0.00001 2.05130 R34 2.58560 -0.00001 -0.00002 0.00000 -0.00002 2.58558 R35 2.04111 0.00001 0.00002 -0.00000 0.00002 2.04113 R36 2.78785 -0.00002 -0.00006 0.00000 -0.00006 2.78780 R37 2.64836 -0.00002 -0.00003 0.00000 -0.00003 2.64833 R38 2.64715 -0.00002 -0.00004 -0.00000 -0.00004 2.64711 R39 2.61844 0.00001 0.00001 0.00000 0.00001 2.61845 R40 2.04934 0.00000 0.00001 0.00000 0.00001 2.04935 R41 2.64613 -0.00002 -0.00003 -0.00000 -0.00003 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64377 -0.00001 -0.00001 -0.00000 -0.00001 2.64376 R44 2.71731 0.00000 0.00001 0.00000 0.00001 2.71733 R45 2.62075 0.00001 0.00002 0.00000 0.00002 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04724 0.00001 0.00002 0.00000 0.00002 2.04727 A1 1.55367 -0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87029 -0.00000 0.00002 0.00000 0.00002 1.87030 A3 1.79482 -0.00001 -0.00003 0.00000 -0.00003 1.79479 A4 1.79505 -0.00002 -0.00004 0.00000 -0.00004 1.79501 A5 1.91216 0.00002 0.00004 -0.00000 0.00004 1.91220 A6 2.09750 -0.00002 -0.00004 -0.00000 -0.00004 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99854 0.00001 0.00003 -0.00000 0.00003 1.99857 A10 2.15967 -0.00001 -0.00004 -0.00000 -0.00004 2.15963 A11 2.12498 -0.00000 0.00001 0.00000 0.00001 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A13 2.21698 -0.00000 -0.00001 -0.00000 -0.00001 2.21697 A14 2.14201 0.00000 0.00000 0.00000 0.00001 2.14202 A15 1.92406 -0.00001 -0.00002 -0.00000 -0.00002 1.92404 A16 1.88819 0.00001 0.00003 0.00000 0.00003 1.88822 A17 1.90421 -0.00000 -0.00003 -0.00000 -0.00003 1.90417 A18 1.96320 0.00000 0.00001 -0.00000 0.00000 1.96321 A19 1.87317 0.00001 0.00006 0.00000 0.00006 1.87323 A20 1.91043 -0.00000 -0.00004 0.00000 -0.00004 1.91039 A21 1.97952 -0.00001 -0.00001 -0.00000 -0.00001 1.97950 A22 2.00573 -0.00000 -0.00005 -0.00000 -0.00005 2.00568 A23 2.00211 -0.00000 -0.00005 0.00000 -0.00005 2.00206 A24 2.11728 0.00001 0.00003 -0.00000 0.00003 2.11731 A25 2.10855 0.00001 0.00006 0.00000 0.00006 2.10861 A26 2.03175 0.00000 0.00009 0.00000 0.00009 2.03184 A27 2.14729 -0.00000 0.00001 0.00000 0.00001 2.14731 A28 1.94759 0.00001 0.00005 -0.00000 0.00005 1.94764 A29 2.07656 -0.00001 -0.00007 0.00000 -0.00006 2.07650 A30 2.10673 -0.00000 -0.00011 -0.00000 -0.00012 2.10661 A31 2.10011 -0.00001 -0.00004 -0.00000 -0.00004 2.10008 A32 2.08540 0.00000 0.00002 -0.00000 0.00002 2.08542 A33 2.09758 0.00000 0.00002 0.00000 0.00002 2.09759 A34 2.10965 0.00000 -0.00001 -0.00000 -0.00001 2.10963 A35 2.07426 0.00000 -0.00001 0.00000 -0.00000 2.07425 A36 2.08174 -0.00000 0.00003 -0.00000 0.00003 2.08177 A37 2.01773 0.00001 0.00009 -0.00000 0.00009 2.01782 A38 2.06519 0.00000 -0.00001 0.00000 -0.00001 2.06518 A39 2.18085 -0.00001 -0.00006 -0.00000 -0.00006 2.18079 A40 2.15306 -0.00000 -0.00010 0.00000 -0.00010 2.15296 A41 2.06056 0.00001 0.00000 0.00000 0.00000 2.06056 A42 2.12887 -0.00001 -0.00004 0.00000 -0.00004 2.12883 A43 2.08526 0.00000 0.00005 -0.00000 0.00005 2.08531 A44 2.18382 0.00000 0.00004 0.00000 0.00004 2.18386 A45 2.03215 -0.00000 -0.00005 0.00000 -0.00005 2.03210 A46 2.12831 -0.00001 -0.00002 0.00000 -0.00002 2.12829 A47 1.93505 0.00000 -0.00003 -0.00000 -0.00003 1.93502 A48 1.94954 0.00000 0.00004 -0.00000 0.00004 1.94958 A49 1.99287 -0.00001 -0.00002 -0.00000 -0.00002 1.99285 A50 2.19238 -0.00000 -0.00001 0.00000 -0.00001 2.19238 A51 2.09786 0.00001 0.00003 -0.00000 0.00003 2.09789 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09992 -0.00000 -0.00002 0.00000 -0.00002 2.09991 A54 2.25111 0.00000 0.00002 -0.00000 0.00001 2.25113 A55 1.99648 0.00000 0.00001 -0.00000 0.00001 1.99649 A56 2.07834 0.00000 0.00003 -0.00000 0.00003 2.07837 A57 2.20835 -0.00001 -0.00004 0.00000 -0.00004 2.20832 A58 2.11665 -0.00001 -0.00005 0.00000 -0.00005 2.11660 A59 2.08741 0.00001 0.00005 -0.00000 0.00005 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 0.00000 2.07912 A61 2.10661 0.00000 0.00001 0.00000 0.00001 2.10662 A62 2.10130 -0.00000 -0.00001 0.00000 -0.00001 2.10130 A63 2.07526 -0.00000 -0.00001 -0.00000 -0.00001 2.07525 A64 2.08711 0.00000 -0.00001 0.00000 -0.00001 2.08711 A65 2.10226 -0.00000 -0.00001 -0.00000 -0.00001 2.10225 A66 2.09381 0.00000 0.00002 -0.00000 0.00002 2.09383 A67 2.10003 -0.00000 -0.00001 -0.00000 -0.00001 2.10002 A68 2.09089 0.00000 0.00001 0.00000 0.00001 2.09089 A69 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08728 0.00000 0.00001 0.00000 0.00001 2.08729 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10252 -0.00000 -0.00001 -0.00000 -0.00001 2.10251 A73 2.10621 -0.00000 -0.00001 0.00000 -0.00001 2.10620 A74 2.07833 0.00000 0.00002 -0.00000 0.00002 2.07835 A75 2.09865 -0.00000 -0.00001 0.00000 -0.00001 2.09864 A76 3.14183 -0.00001 -0.00014 0.00000 -0.00014 3.14169 A77 3.14157 0.00000 0.00007 0.00001 0.00007 3.14164 D1 0.00870 -0.00001 -0.00012 0.00000 -0.00012 0.00857 D2 3.13771 -0.00000 -0.00011 -0.00000 -0.00011 3.13760 D3 -0.00895 0.00000 -0.00000 0.00000 -0.00000 -0.00895 D4 3.13219 0.00000 -0.00004 0.00000 -0.00004 3.13215 D5 -0.89847 -0.00000 0.00018 0.00000 0.00018 -0.89829 D6 1.64377 0.00000 0.00015 -0.00000 0.00015 1.64392 D7 2.86329 -0.00000 0.00017 -0.00000 0.00017 2.86346 D8 -0.00670 -0.00000 -0.00002 -0.00000 -0.00002 -0.00672 D9 3.13454 0.00000 0.00005 -0.00000 0.00005 3.13458 D10 0.00550 -0.00000 -0.00001 0.00000 -0.00001 0.00549 D11 -3.13150 0.00000 0.00006 0.00000 0.00006 -3.13144 D12 -0.00126 -0.00000 -0.00005 -0.00000 -0.00005 -0.00131 D13 3.13372 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D14 0.00503 0.00000 0.00004 0.00000 0.00005 0.00507 D15 -3.13622 -0.00000 -0.00002 0.00000 -0.00002 -3.13623 D16 -0.00285 0.00000 0.00004 0.00000 0.00004 -0.00281 D17 3.13439 -0.00000 -0.00002 -0.00000 -0.00003 3.13436 D18 -3.13695 0.00000 -0.00001 -0.00000 -0.00001 -3.13696 D19 0.00029 -0.00000 -0.00008 -0.00000 -0.00008 0.00020 D20 -0.82691 0.00000 -0.00031 0.00000 -0.00030 -0.82721 D21 -2.98024 -0.00000 -0.00032 0.00001 -0.00032 -2.98055 D22 1.22594 -0.00000 -0.00027 0.00000 -0.00027 1.22567 D23 2.30652 0.00000 -0.00025 0.00001 -0.00024 2.30628 D24 0.15319 -0.00000 -0.00026 0.00001 -0.00025 0.15293 D25 -1.92382 0.00000 -0.00021 0.00001 -0.00020 -1.92403 D26 -0.00583 0.00001 0.00021 -0.00000 0.00021 -0.00562 D27 -3.13559 0.00001 0.00020 0.00000 0.00020 -3.13539 D28 -0.00136 -0.00001 -0.00022 0.00000 -0.00021 -0.00157 D29 -3.13786 -0.00000 -0.00005 0.00000 -0.00005 -3.13790 D30 1.20825 -0.00001 -0.00016 -0.00001 -0.00017 1.20809 D31 -1.29134 -0.00001 -0.00010 -0.00000 -0.00010 -1.29144 D32 -2.59534 -0.00001 -0.00020 -0.00000 -0.00020 -2.59554 D33 -2.96592 -0.00000 -0.00013 -0.00001 -0.00014 -2.96606 D34 0.81768 0.00000 -0.00007 -0.00000 -0.00007 0.81760 D35 -0.48633 -0.00000 -0.00017 -0.00000 -0.00017 -0.48650 D36 -0.86366 -0.00000 -0.00014 -0.00000 -0.00015 -0.86381 D37 2.91993 0.00000 -0.00008 -0.00000 -0.00008 2.91985 D38 1.61592 -0.00000 -0.00018 -0.00000 -0.00018 1.61574 D39 -0.03994 0.00000 0.00011 0.00000 0.00011 -0.03983 D40 -2.55987 -0.00000 -0.00019 -0.00000 -0.00019 -2.56006 D41 2.45078 -0.00000 0.00006 -0.00000 0.00005 2.45083 D42 -0.06916 -0.00001 -0.00024 -0.00000 -0.00024 -0.06940 D43 0.07411 -0.00000 -0.00003 -0.00000 -0.00003 0.07408 D44 2.66959 -0.00000 0.00005 0.00000 0.00005 2.66964 D45 -2.39755 -0.00000 -0.00001 -0.00000 -0.00001 -2.39756 D46 0.19794 0.00000 0.00007 0.00000 0.00007 0.19800 D47 -2.86935 -0.00000 -0.00021 -0.00001 -0.00022 -2.86957 D48 0.28724 0.00000 -0.00011 -0.00001 -0.00012 0.28713 D49 -0.28059 0.00000 0.00004 -0.00000 0.00003 -0.28055 D50 2.87601 0.00000 0.00014 -0.00001 0.00013 2.87614 D51 2.30034 -0.00000 -0.00021 -0.00001 -0.00022 2.30012 D52 -0.82625 -0.00000 -0.00011 -0.00001 -0.00012 -0.82637 D53 0.06103 -0.00000 0.00014 0.00001 0.00014 0.06118 D54 3.06577 0.00000 0.00025 0.00000 0.00025 3.06602 D55 -2.48503 -0.00001 -0.00016 0.00001 -0.00015 -2.48518 D56 0.51970 -0.00000 -0.00005 0.00000 -0.00004 0.51966 D57 1.22824 0.00000 0.00007 0.00001 0.00008 1.22832 D58 -2.05022 0.00000 0.00019 0.00001 0.00019 -2.05003 D59 -0.20690 -0.00000 0.00011 -0.00000 0.00010 -0.20680 D60 -2.55878 -0.00000 0.00009 0.00000 0.00009 -2.55868 D61 2.32199 -0.00000 -0.00011 -0.00001 -0.00012 2.32187 D62 -0.02989 -0.00000 -0.00012 -0.00000 -0.00012 -0.03001 D63 3.13385 -0.00000 0.00004 0.00000 0.00004 3.13389 D64 -0.21020 0.00000 0.00009 0.00000 0.00009 -0.21011 D65 -0.02285 -0.00000 -0.00007 0.00000 -0.00007 -0.02292 D66 2.91628 0.00000 -0.00002 0.00000 -0.00001 2.91627 D67 -2.83392 -0.00000 -0.00011 0.00000 -0.00011 -2.83403 D68 0.50760 -0.00000 -0.00022 0.00000 -0.00021 0.50738 D69 0.50600 -0.00000 -0.00016 0.00000 -0.00015 0.50585 D70 -2.43567 -0.00000 -0.00026 0.00000 -0.00026 -2.43593 D71 -0.27025 0.00000 0.00015 -0.00000 0.00014 -0.27011 D72 2.65640 0.00001 0.00027 -0.00000 0.00027 2.65667 D73 2.74726 0.00001 0.00009 -0.00000 0.00009 2.74735 D74 -0.25192 0.00000 -0.00003 -0.00000 -0.00003 -0.25196 D75 -0.11174 -0.00000 -0.00007 -0.00000 -0.00007 -0.11181 D76 3.01657 0.00000 -0.00005 -0.00000 -0.00005 3.01652 D77 1.20793 -0.00000 -0.00010 -0.00000 -0.00010 1.20783 D78 -1.94695 0.00000 -0.00008 -0.00000 -0.00008 -1.94703 D79 -2.72911 -0.00000 -0.00012 -0.00000 -0.00012 -2.72923 D80 0.39920 0.00000 -0.00010 -0.00001 -0.00010 0.39910 D81 0.00787 0.00000 0.00012 -0.00000 0.00012 0.00799 D82 -3.13926 -0.00000 -0.00006 -0.00000 -0.00006 -3.13933 D83 -3.13322 0.00000 0.00016 -0.00000 0.00016 -3.13306 D84 0.00283 -0.00000 -0.00002 -0.00000 -0.00002 0.00281 D85 -3.06577 -0.00000 0.00120 0.00000 0.00121 -3.06456 D86 0.07717 -0.00000 0.00120 0.00000 0.00120 0.07837 D87 0.08160 0.00000 0.00139 -0.00000 0.00139 0.08299 D88 -3.05865 0.00000 0.00139 0.00000 0.00139 -3.05726 D89 -3.13584 0.00000 0.00016 -0.00000 0.00016 -3.13569 D90 0.01102 0.00000 0.00021 0.00000 0.00021 0.01123 D91 0.00441 0.00000 0.00017 -0.00000 0.00016 0.00458 D92 -3.13191 0.00000 0.00021 -0.00000 0.00021 -3.13170 D93 3.13683 -0.00000 -0.00010 -0.00000 -0.00010 3.13673 D94 -0.00363 -0.00000 -0.00016 0.00000 -0.00016 -0.00379 D95 -0.00345 -0.00000 -0.00010 0.00000 -0.00010 -0.00355 D96 3.13927 -0.00000 -0.00016 0.00000 -0.00016 3.13911 D97 -0.00222 -0.00000 -0.00011 0.00000 -0.00011 -0.00233 D98 -3.14135 -0.00000 -0.00003 0.00000 -0.00003 -3.14138 D99 3.13418 -0.00000 -0.00016 0.00000 -0.00016 3.13402 D100 -0.00495 0.00000 -0.00008 0.00000 -0.00007 -0.00503 D101 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14109 0.00000 0.00001 -0.00000 0.00001 -3.14108 D103 3.13816 -0.00000 -0.00009 0.00000 -0.00009 3.13808 D104 -0.00195 -0.00000 -0.00008 0.00000 -0.00008 -0.00202 D105 0.00193 0.00000 0.00006 -0.00000 0.00006 0.00199 D106 -3.14081 0.00000 0.00007 -0.00000 0.00007 -3.14073 D107 -3.14115 0.00000 0.00005 -0.00000 0.00005 -3.14109 D108 -0.00070 0.00000 0.00006 -0.00000 0.00006 -0.00063 D109 0.00031 -0.00000 -0.00001 0.00000 -0.00001 0.00030 D110 3.14076 0.00000 0.00005 -0.00000 0.00005 3.14081 D111 -3.14013 -0.00000 -0.00002 0.00000 -0.00002 -3.14015 D112 0.00032 0.00000 0.00004 -0.00000 0.00004 0.00036 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004673 0.000006 NO RMS Displacement 0.000803 0.000004 NO Predicted change in Energy=-2.545617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649252 5.299983 7.297948 2 9 0 -1.111959 7.919162 3.843860 3 9 0 3.888100 9.620467 3.884634 4 8 0 3.115777 5.624275 4.903847 5 1 0 3.257079 5.387587 3.965561 6 7 0 5.254117 7.458808 0.949435 7 7 0 4.347789 6.054524 2.457121 8 7 0 4.950360 7.089309 3.081333 9 7 0 2.054739 7.542565 8.479399 10 7 0 -0.391095 9.414525 15.446030 11 6 0 4.553207 6.322021 1.180075 12 6 0 5.482250 7.915755 2.169094 13 6 0 4.939604 7.173794 4.533791 14 6 0 3.540201 6.926800 5.063319 15 6 0 2.419431 8.004985 4.927822 16 6 0 1.063705 7.508290 4.596267 17 6 0 0.116955 8.358580 4.155709 18 6 0 0.344936 9.789950 4.256579 19 6 0 1.632422 10.179367 4.202714 20 6 0 2.658130 9.344022 4.365654 21 6 0 3.076216 7.577501 6.296751 22 6 0 2.297343 6.917379 7.365209 23 6 0 1.011189 5.521786 8.873243 24 6 0 1.324733 6.764749 9.351559 25 6 0 0.953779 7.318418 10.667679 26 6 0 0.292042 6.537675 11.625053 27 6 0 -0.057040 7.071885 12.854980 28 6 0 0.257865 8.405312 13.143970 29 6 0 0.921769 9.195025 12.199070 30 6 0 1.265192 8.650071 10.970880 31 6 0 -0.101649 8.964280 14.419115 32 1 0 4.184389 5.675255 0.397238 33 1 0 6.010610 8.819216 2.437043 34 1 0 0.834901 6.457504 4.724248 35 1 0 -0.486942 10.425749 4.554538 36 1 0 3.703391 8.371717 6.689416 37 1 0 0.448231 4.732573 9.349563 38 1 0 0.049147 5.501725 11.415556 39 1 0 -0.568680 6.464203 13.592644 40 1 0 1.163294 10.226552 12.429644 41 1 0 1.778816 9.252281 10.231139 42 1 0 5.326252 8.148630 4.819818 43 1 0 5.585154 6.391744 4.942448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139564 0.000000 3 F 5.943883 5.281732 0.000000 4 O 2.826231 4.925833 4.195812 0.000000 5 H 3.701025 5.050958 4.280422 0.977941 0.000000 6 N 7.613094 7.008320 3.892835 4.855449 4.168349 7 N 5.593304 5.933698 3.868470 2.772984 1.977333 8 N 5.646136 6.166184 2.860149 2.972134 2.558304 9 N 2.566987 5.626547 5.365702 4.194068 5.144345 10 N 9.353273 11.720329 12.329631 11.738900 12.701440 11 C 6.848787 6.460706 4.317030 4.052102 3.211238 12 C 6.916595 6.803561 2.896625 4.281350 3.817108 13 C 4.688086 6.136204 2.741036 2.421632 2.518792 14 C 3.348998 4.910647 2.960773 1.379180 1.911650 15 C 3.678004 3.695004 2.419714 2.480575 2.911764 16 C 3.538159 2.338471 3.597905 2.802698 3.115455 17 C 4.645064 1.341852 3.985897 4.126629 4.327047 18 C 5.577722 2.406809 3.566662 5.044736 5.286404 19 C 5.778334 3.573365 2.345555 4.841569 5.065265 20 C 5.096120 4.063996 1.349307 3.786240 4.021466 21 C 2.868050 4.865616 3.263614 2.399341 3.203573 22 C 1.743708 5.002681 4.685253 2.898319 3.849540 23 C 1.714023 5.962371 7.068383 4.493985 5.398831 24 C 2.543260 6.132283 6.679315 4.928556 5.885534 25 C 3.989092 7.154906 7.740761 6.384835 7.345181 26 C 4.700823 8.026624 9.074654 7.347270 8.293489 27 C 6.077144 9.112136 10.125538 8.682330 9.635456 28 C 6.764244 9.413013 10.019507 9.154313 10.116577 29 C 6.302506 8.693297 8.837985 8.413334 9.367012 30 C 4.986083 7.548476 7.618150 7.027730 7.980345 31 C 8.197789 10.674691 11.283793 10.585263 11.547752 32 H 7.361220 6.705642 5.273938 4.631853 3.698052 33 H 7.418547 7.315752 2.691202 4.967175 4.657722 34 H 2.937168 2.588782 4.475635 2.434937 2.754500 35 H 6.193796 2.679308 4.498693 6.012965 6.304574 36 H 3.745043 5.611559 3.075760 3.328962 4.064925 37 H 2.444080 6.549909 8.098744 5.260734 6.107876 38 H 4.422186 8.032606 9.402999 7.198722 8.112107 39 H 6.774794 9.871720 11.138688 9.475014 10.415194 40 H 7.130325 9.176956 8.989389 9.034974 9.971972 41 H 4.923521 7.136605 6.697968 6.582548 7.508568 42 H 5.270318 6.515805 2.260344 3.356432 3.554517 43 H 4.715045 6.956380 3.797844 2.586180 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181894 6.613636 6.142408 0.000000 10 N 15.679430 14.228787 13.668340 7.617105 0.000000 11 C 1.355269 1.320832 2.088359 7.811030 15.411916 12 C 1.322275 2.198668 1.340933 7.190761 14.595188 13 C 3.609399 2.432194 1.454953 4.901659 12.349663 14 C 4.488272 2.864495 2.437874 3.775628 11.377370 15 C 4.915416 3.691508 3.263984 3.600074 10.978094 16 C 5.555302 4.180262 4.192453 4.007748 11.111595 17 C 6.122109 5.108213 5.111472 4.807826 11.350969 18 C 6.361720 5.763184 5.466681 5.079998 11.219916 19 C 5.576911 5.237809 4.670618 5.041935 11.449531 20 C 4.686548 4.161520 3.462302 4.531250 11.492497 21 C 5.775043 4.321934 3.753620 2.410101 9.955211 22 C 7.085041 5.388708 5.041791 1.300436 8.874858 23 C 9.194631 7.251437 7.177773 2.308173 7.766681 24 C 9.301476 7.561519 7.250258 1.377886 6.863523 25 C 10.628118 8.973851 8.577751 2.459863 5.388412 26 C 11.808450 10.036608 9.746763 3.743267 4.831440 27 C 13.042243 11.338123 10.981737 4.881277 3.509002 28 C 13.212308 11.681713 11.180699 5.072604 2.595985 29 C 12.179408 10.793791 10.188067 4.224949 3.509208 30 C 10.851727 9.419308 8.846547 2.838561 4.832665 31 C 14.573365 13.090206 12.553232 6.476999 1.158039 32 H 2.151814 2.100872 3.128998 8.564087 16.167355 33 H 2.153130 3.226283 2.128807 7.334086 14.511029 34 H 5.897566 4.200314 4.476086 4.094694 11.189443 35 H 7.399950 6.846999 6.547245 5.493398 10.938755 36 H 6.015442 4.867952 4.027129 2.570911 9.722682 37 H 10.054404 8.028690 8.069329 3.351733 7.732533 38 H 11.851649 9.951757 9.798040 4.099811 5.634584 39 H 13.955105 12.179466 11.888576 5.847262 3.488692 40 H 12.497617 11.269341 10.562911 4.858281 3.489139 41 H 10.071956 8.789803 8.115225 2.463302 5.650657 42 H 3.932038 3.305300 2.070214 4.945972 12.132886 43 H 4.146368 2.796720 2.086459 5.128181 12.457046 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.623000 1.516488 0.000000 15 C 4.629360 4.123033 2.682799 1.561079 0.000000 16 C 5.025358 5.057740 3.890808 2.586368 1.481428 17 C 5.716844 5.738390 4.980423 3.819995 2.454096 18 C 6.261066 5.853391 5.294534 4.365567 2.817835 19 C 5.704949 4.907211 4.481131 3.867745 2.423448 20 C 4.782439 3.852334 3.153298 2.666036 1.471744 21 C 5.471572 4.789673 2.596771 1.469710 1.577363 22 C 6.610541 6.175759 3.881265 2.616005 2.671825 23 C 8.507121 8.406372 6.082140 4.783878 4.869884 24 C 8.797284 8.378399 6.037011 4.829447 4.722923 25 C 10.196241 9.648306 7.316578 6.184804 5.963679 26 C 11.282801 10.874398 8.502381 7.332006 7.178557 27 C 12.574581 12.065820 9.706649 8.583192 8.357238 28 C 12.881182 12.164776 9.877778 8.846279 8.505158 29 C 11.952394 11.092111 8.887343 7.932211 7.518659 30 C 10.587290 9.787453 7.557566 6.560839 6.186029 31 C 14.280105 13.503420 11.240094 10.244283 9.867155 32 H 1.080356 3.137476 4.463972 4.873772 5.391560 33 H 3.152772 1.080372 2.872424 4.072037 4.445618 34 H 5.138610 5.500287 4.171083 2.766559 2.224156 35 H 7.323297 6.900845 6.326377 5.359047 3.800847 36 H 5.939384 4.879094 2.758616 2.181424 2.210489 37 H 9.279962 9.329155 7.023080 5.722481 5.843466 38 H 11.212694 10.992871 8.606456 7.387098 7.346785 39 H 13.428545 13.008392 10.625796 9.478728 9.294190 40 H 12.381021 11.369787 9.269539 8.414321 7.924050 41 H 9.909865 8.972084 6.838894 5.934367 5.485554 42 H 4.145097 2.665503 1.087020 2.177646 2.912372 43 H 3.901952 3.166179 1.093315 2.117245 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635647 3.735153 4.064126 3.638576 2.650383 22 C 3.088378 4.139088 4.661238 4.591738 3.875061 23 C 4.716088 5.576934 6.322556 6.625167 6.135166 24 C 4.820145 5.567395 6.005886 6.185862 5.769735 25 C 6.075375 6.647403 6.897925 7.102208 6.835452 26 C 7.137324 7.690088 8.054471 8.375539 8.134669 27 C 8.345829 8.795634 9.026737 9.347322 9.198012 28 C 8.632338 8.989487 8.995028 9.218608 9.148840 29 C 7.788956 8.126686 7.985602 8.087995 8.024933 30 C 6.479194 6.917368 6.872266 6.948501 6.786078 31 C 9.998316 10.283588 10.205799 10.433518 10.432290 32 H 5.543513 6.153890 6.823975 6.425046 5.615839 33 H 5.554515 6.156392 6.029336 4.912854 3.903086 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304211 2.190193 1.088596 2.162449 3.331259 36 H 3.477747 4.391170 4.382842 3.706777 2.727237 37 H 5.538704 6.343011 7.178177 7.586826 7.140621 38 H 7.180414 7.802026 8.350289 8.741406 8.442225 39 H 9.202696 9.649586 9.952759 10.335283 10.190339 40 H 8.292205 8.546470 8.225529 8.240430 8.248717 41 H 5.941774 6.361709 6.167696 6.101051 5.931739 42 H 4.316169 5.255654 5.274910 4.260174 2.958733 43 H 4.670120 5.864180 6.283160 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539918 1.475239 0.000000 26 C 6.101120 4.723524 3.020208 2.507347 1.401435 27 C 7.285830 5.975331 4.404333 3.778570 2.422152 28 C 7.450690 6.306148 5.207814 4.267556 2.792427 29 C 6.488097 5.517797 4.955986 3.765227 2.422361 30 C 5.126178 4.131394 3.775018 2.485997 1.400788 31 C 8.831466 7.726743 6.621621 5.705491 4.230374 32 H 6.296891 7.325056 9.051819 9.462796 10.891226 33 H 5.004984 6.456946 8.791583 8.601674 9.775853 34 H 2.958149 3.053669 4.256854 4.663297 6.006636 35 H 4.883023 5.287795 6.704063 6.300516 7.007259 36 H 1.085502 2.132783 4.487667 3.915017 4.949382 37 H 4.931489 3.482851 1.080120 2.213143 2.946117 38 H 6.298743 4.843942 2.718323 2.735404 2.162880 39 H 8.231328 6.870255 5.065262 4.654261 3.406315 40 H 6.949038 6.155095 5.899656 4.635164 3.406707 41 H 4.468506 3.732853 4.043479 2.677250 2.147342 42 H 2.751396 4.143583 6.476908 6.201932 7.348827 43 H 3.087867 4.117737 6.093368 6.142522 7.422037 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428169 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914612 13.233883 13.614330 12.740358 11.365437 33 H 11.060152 12.182075 12.161565 11.015203 9.765959 34 H 6.922588 8.202550 8.661330 7.960812 6.634222 35 H 8.106548 8.962732 8.855238 7.870071 6.884218 36 H 6.273876 7.337887 7.316696 6.226679 4.934899 37 H 2.908719 4.244483 5.284201 5.315770 4.317741 38 H 1.084471 2.132749 3.385527 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408940 3.874888 40 H 3.874824 3.409112 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147221 1.083366 42 H 8.616825 9.731549 9.749151 8.657238 7.387774 43 H 8.526168 9.741925 9.984960 9.069956 7.752683 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451796 4.168979 0.000000 34 H 10.057410 5.527568 6.131635 0.000000 35 H 9.979691 7.853132 7.020179 4.186053 0.000000 36 H 8.635839 6.862491 4.858620 3.969172 5.131826 37 H 6.626468 9.746366 9.768502 4.951609 7.501937 38 H 4.586217 11.770034 11.276457 6.804743 8.462090 39 H 2.674239 14.047522 13.163608 8.978783 9.868530 40 H 2.674211 13.214391 11.195050 8.584095 8.048618 41 H 4.599809 10.737203 8.879389 6.247207 6.223704 42 H 11.057753 5.194291 2.568199 4.800132 6.248909 43 H 11.347462 4.809827 3.514354 4.755716 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627726 2.240356 0.000000 39 H 8.339290 4.694294 2.459225 0.000000 40 H 6.545435 6.338929 4.959201 4.302042 0.000000 41 H 4.125916 4.793266 4.296657 4.958208 2.482236 42 H 2.485728 7.482187 8.851989 10.702803 8.919497 43 H 3.242410 6.968751 8.563915 10.616064 9.503510 41 42 43 41 H 0.000000 42 H 6.563897 0.000000 43 H 7.116258 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278182 0.0637802 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4413890936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.001357 0.001010 -0.000656 Rot= 1.000000 -0.000021 0.000008 0.000053 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1788 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2483 1719. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 -0.000000187 -0.000001625 2 9 -0.000000025 0.000001455 -0.000000204 3 9 0.000000216 0.000001316 0.000001016 4 8 -0.000000227 0.000000478 -0.000000160 5 1 0.000000227 0.000001390 -0.000000745 6 7 0.000000393 0.000002679 0.000000107 7 7 0.000000190 0.000001692 -0.000000572 8 7 0.000000283 0.000001706 -0.000000168 9 7 -0.000000495 -0.000000254 0.000000510 10 7 -0.000000862 -0.000003520 0.000000830 11 6 0.000000726 0.000002710 -0.000000383 12 6 0.000000351 0.000001963 -0.000000071 13 6 0.000000436 0.000000857 0.000000460 14 6 -0.000000074 0.000000807 -0.000000211 15 6 -0.000000141 0.000001192 0.000000186 16 6 0.000000684 0.000000986 0.000000079 17 6 0.000000402 0.000000922 0.000000216 18 6 -0.000000091 0.000001721 0.000000694 19 6 0.000000898 0.000000697 0.000001227 20 6 0.000000131 0.000001052 0.000000602 21 6 -0.000000327 -0.000000020 -0.000000235 22 6 0.000000443 -0.000000456 -0.000000599 23 6 -0.000000370 -0.000000705 -0.000000536 24 6 -0.000000028 -0.000001104 -0.000000496 25 6 -0.000000469 -0.000001592 -0.000000321 26 6 -0.000000283 -0.000002331 -0.000000556 27 6 -0.000000690 -0.000002926 -0.000000378 28 6 -0.000000578 -0.000002628 0.000000260 29 6 -0.000000154 -0.000001965 0.000000221 30 6 -0.000000350 -0.000001437 0.000000527 31 6 -0.000000072 -0.000003355 0.000000081 32 1 0.000000462 0.000002808 -0.000000471 33 1 0.000000295 0.000001658 0.000000969 34 1 0.000000178 0.000001157 -0.000000501 35 1 0.000000066 0.000001078 0.000001106 36 1 0.000000113 -0.000000042 0.000000431 37 1 -0.000000285 -0.000001079 -0.000001482 38 1 -0.000000303 -0.000001730 -0.000001082 39 1 -0.000000566 -0.000002882 -0.000000734 40 1 -0.000000302 -0.000002393 0.000001065 41 1 -0.000000130 -0.000001388 0.000000836 42 1 0.000000210 0.000000684 0.000000393 43 1 0.000000038 0.000000987 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000836 RMS 0.000000188 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 120 122 123 124 131 134 135 136 137 147 156 157 165 167 173 174 175 182 184 186 188 191 193 194 DE= -2.53D-08 DEPred=-2.55D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.99D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00046 0.00171 0.00220 0.00409 Eigenvalues --- 0.00508 0.00825 0.01177 0.01217 0.01321 Eigenvalues --- 0.01478 0.01695 0.01776 0.01843 0.01940 Eigenvalues --- 0.02034 0.02064 0.02079 0.02112 0.02122 Eigenvalues --- 0.02155 0.02171 0.02186 0.02208 0.02224 Eigenvalues --- 0.02341 0.02464 0.02510 0.02558 0.02640 Eigenvalues --- 0.03168 0.03328 0.03773 0.04590 0.04859 Eigenvalues --- 0.05218 0.05598 0.06066 0.06452 0.06743 Eigenvalues --- 0.07181 0.07678 0.08544 0.09804 0.10325 Eigenvalues --- 0.11261 0.12088 0.13078 0.13453 0.14086 Eigenvalues --- 0.14660 0.15161 0.15546 0.15773 0.15947 Eigenvalues --- 0.15988 0.16517 0.17022 0.17824 0.19211 Eigenvalues --- 0.19460 0.20990 0.21532 0.22043 0.22473 Eigenvalues --- 0.22806 0.23317 0.23554 0.23719 0.23911 Eigenvalues --- 0.24175 0.24629 0.25547 0.26297 0.26427 Eigenvalues --- 0.27562 0.28535 0.28794 0.29830 0.30812 Eigenvalues --- 0.31883 0.32428 0.32892 0.34176 0.34370 Eigenvalues --- 0.34470 0.34895 0.35187 0.35234 0.35364 Eigenvalues --- 0.35431 0.35476 0.35541 0.35714 0.35821 Eigenvalues --- 0.35984 0.36091 0.37212 0.38667 0.39799 Eigenvalues --- 0.41019 0.42448 0.42691 0.44266 0.45750 Eigenvalues --- 0.46137 0.46303 0.47458 0.48181 0.48887 Eigenvalues --- 0.49638 0.50740 0.50903 0.51496 0.52201 Eigenvalues --- 0.53540 0.55002 0.55834 0.58767 0.59757 Eigenvalues --- 0.62401 0.66453 1.28960 Eigenvalue 1 is 1.35D-10 Eigenvector: D88 D87 D86 D85 D80 1 0.48977 0.47074 0.46746 0.44842 -0.11948 D76 D78 D79 D75 D77 1 -0.11481 -0.10643 -0.08018 -0.07551 -0.06713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.14667365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.20735 0.03124 1.17612 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53574 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00001 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00001 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60382 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 0.00000 0.00000 2.06607 R21 2.95001 0.00000 0.00000 0.00000 0.00001 2.95002 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00001 -0.00001 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00001 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00001 0.00001 2.74562 R29 2.54389 0.00000 -0.00000 0.00001 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 -0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00001 -0.00001 2.78779 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64710 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00001 0.00001 2.64377 R44 2.71733 -0.00000 -0.00000 0.00001 0.00001 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87031 A3 1.79479 -0.00000 0.00000 -0.00001 -0.00001 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00001 -0.00001 1.79500 A5 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91221 A6 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00001 0.00001 1.99858 A10 2.15963 -0.00000 0.00000 -0.00001 -0.00001 2.15962 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 -0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00206 -0.00000 -0.00000 0.00001 0.00000 2.00207 A24 2.11731 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10861 -0.00000 -0.00000 -0.00000 -0.00001 2.10860 A26 2.03184 -0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 0.00000 -0.00000 -0.00001 -0.00001 2.14730 A28 1.94764 0.00000 -0.00000 0.00001 0.00000 1.94764 A29 2.07650 -0.00000 0.00000 -0.00002 -0.00002 2.07648 A30 2.10661 0.00000 0.00000 0.00002 0.00002 2.10664 A31 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08542 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 0.00000 2.07425 A36 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 -0.00000 -0.00001 0.00000 -0.00000 2.01782 A38 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 0.00000 0.00000 -0.00000 0.00000 2.18079 A40 2.15296 0.00000 0.00001 -0.00001 0.00000 2.15296 A41 2.06056 0.00000 0.00000 -0.00001 -0.00000 2.06056 A42 2.12883 -0.00000 0.00000 0.00000 0.00000 2.12883 A43 2.08531 0.00000 -0.00001 0.00001 0.00000 2.08532 A44 2.18386 -0.00000 -0.00000 -0.00000 -0.00001 2.18385 A45 2.03210 0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12829 -0.00000 0.00000 -0.00002 -0.00001 2.12827 A47 1.93502 -0.00000 0.00000 0.00000 0.00000 1.93502 A48 1.94958 0.00000 -0.00000 0.00001 0.00001 1.94959 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00001 2.19237 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.09991 -0.00000 0.00000 -0.00001 -0.00001 2.09990 A54 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A55 1.99649 0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07837 0.00000 0.00000 -0.00000 0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 0.00000 0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 -0.00000 -0.00000 2.11659 A59 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 -0.00000 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 0.00000 0.00000 0.00000 0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 0.00000 -0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 -0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10620 -0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 0.00000 -0.00001 -0.00001 2.09864 A76 3.14169 -0.00000 0.00000 0.00001 0.00001 3.14170 A77 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00857 -0.00000 0.00000 -0.00000 0.00000 0.00858 D2 3.13760 0.00000 0.00000 0.00001 0.00001 3.13761 D3 -0.00895 -0.00000 0.00000 -0.00000 -0.00000 -0.00896 D4 3.13215 -0.00000 -0.00000 0.00000 0.00000 3.13215 D5 -0.89829 -0.00000 0.00002 0.00001 0.00003 -0.89826 D6 1.64392 0.00000 0.00003 0.00001 0.00003 1.64396 D7 2.86346 -0.00000 0.00002 0.00001 0.00003 2.86349 D8 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 -0.00000 0.00000 0.00000 3.13458 D10 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D11 -3.13144 -0.00000 -0.00000 -0.00000 -0.00000 -3.13145 D12 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13371 0.00000 -0.00001 -0.00000 -0.00001 3.13370 D14 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D15 -3.13623 0.00000 -0.00000 0.00000 -0.00000 -3.13623 D16 -0.00281 0.00000 -0.00000 0.00000 0.00000 -0.00281 D17 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D18 -3.13696 0.00000 0.00001 0.00001 0.00001 -3.13695 D19 0.00020 0.00000 0.00001 0.00000 0.00002 0.00022 D20 -0.82721 -0.00000 -0.00004 0.00006 0.00002 -0.82719 D21 -2.98055 -0.00000 -0.00004 0.00005 0.00002 -2.98054 D22 1.22567 0.00000 -0.00003 0.00005 0.00002 1.22569 D23 2.30628 -0.00000 -0.00005 0.00005 0.00001 2.30628 D24 0.15293 -0.00000 -0.00005 0.00005 0.00000 0.15294 D25 -1.92403 0.00000 -0.00004 0.00005 0.00001 -1.92402 D26 -0.00562 0.00000 -0.00000 0.00001 0.00000 -0.00562 D27 -3.13539 -0.00000 -0.00000 -0.00001 -0.00001 -3.13540 D28 -0.00157 -0.00000 0.00000 -0.00001 -0.00000 -0.00158 D29 -3.13790 -0.00000 0.00000 -0.00001 -0.00001 -3.13791 D30 1.20809 0.00000 -0.00001 -0.00000 -0.00001 1.20808 D31 -1.29144 0.00000 -0.00001 0.00000 -0.00001 -1.29145 D32 -2.59554 0.00000 -0.00001 0.00000 -0.00001 -2.59555 D33 -2.96606 0.00000 -0.00001 -0.00000 -0.00001 -2.96606 D34 0.81760 -0.00000 -0.00001 0.00000 -0.00001 0.81759 D35 -0.48650 0.00000 -0.00001 0.00000 -0.00001 -0.48651 D36 -0.86381 0.00000 -0.00001 0.00000 -0.00000 -0.86382 D37 2.91985 -0.00000 -0.00002 0.00001 -0.00001 2.91984 D38 1.61574 -0.00000 -0.00001 0.00001 -0.00000 1.61574 D39 -0.03983 -0.00000 -0.00000 0.00003 0.00003 -0.03980 D40 -2.56006 -0.00000 0.00000 0.00003 0.00004 -2.56002 D41 2.45083 0.00000 0.00000 0.00003 0.00003 2.45087 D42 -0.06940 0.00000 0.00001 0.00003 0.00005 -0.06936 D43 0.07408 0.00000 0.00000 -0.00001 -0.00001 0.07407 D44 2.66964 -0.00000 -0.00001 0.00000 -0.00000 2.66964 D45 -2.39756 -0.00000 0.00001 -0.00001 -0.00001 -2.39757 D46 0.19800 -0.00000 -0.00000 0.00000 -0.00000 0.19800 D47 -2.86957 -0.00000 0.00000 0.00001 0.00001 -2.86956 D48 0.28713 -0.00000 0.00000 0.00000 0.00001 0.28714 D49 -0.28055 -0.00000 -0.00000 -0.00000 -0.00001 -0.28056 D50 2.87614 0.00000 -0.00000 -0.00000 -0.00000 2.87614 D51 2.30012 0.00000 0.00000 0.00001 0.00002 2.30014 D52 -0.82637 0.00000 0.00000 0.00001 0.00002 -0.82635 D53 0.06118 0.00000 0.00001 -0.00004 -0.00003 0.06115 D54 3.06602 0.00000 -0.00000 -0.00001 -0.00002 3.06600 D55 -2.48518 0.00000 0.00002 -0.00003 -0.00002 -2.48520 D56 0.51966 0.00000 0.00001 -0.00001 -0.00000 0.51966 D57 1.22832 -0.00000 0.00001 -0.00003 -0.00002 1.22829 D58 -2.05003 0.00000 0.00000 -0.00001 -0.00001 -2.05004 D59 -0.20680 0.00000 0.00001 0.00001 0.00001 -0.20679 D60 -2.55868 -0.00000 0.00000 0.00001 0.00001 -2.55868 D61 2.32187 0.00000 0.00001 0.00002 0.00003 2.32190 D62 -0.03001 0.00000 0.00001 0.00002 0.00002 -0.02999 D63 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 -0.00000 0.00000 0.00001 0.00001 -0.21010 D65 -0.02292 -0.00000 -0.00000 -0.00000 -0.00001 -0.02292 D66 2.91627 -0.00000 -0.00000 0.00001 0.00001 2.91628 D67 -2.83403 -0.00000 0.00000 0.00001 0.00001 -2.83401 D68 0.50738 0.00000 0.00000 0.00001 0.00001 0.50740 D69 0.50585 -0.00000 0.00000 -0.00000 -0.00000 0.50585 D70 -2.43593 -0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 -0.00001 -0.00001 -0.27012 D72 2.65667 -0.00000 -0.00000 -0.00001 -0.00001 2.65665 D73 2.74735 0.00000 -0.00002 0.00004 0.00002 2.74737 D74 -0.25196 -0.00000 -0.00001 0.00002 0.00001 -0.25194 D75 -0.11181 -0.00000 -0.00001 0.00013 0.00012 -0.11169 D76 3.01652 0.00000 -0.00001 0.00015 0.00013 3.01665 D77 1.20783 -0.00000 -0.00001 0.00012 0.00011 1.20794 D78 -1.94703 -0.00000 -0.00001 0.00014 0.00013 -1.94690 D79 -2.72923 0.00000 -0.00001 0.00012 0.00011 -2.72911 D80 0.39910 0.00000 -0.00001 0.00013 0.00013 0.39923 D81 0.00799 0.00000 -0.00000 0.00001 0.00000 0.00799 D82 -3.13933 0.00000 -0.00000 0.00001 0.00001 -3.13932 D83 -3.13306 0.00000 -0.00000 0.00000 -0.00000 -3.13306 D84 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D85 -3.06456 0.00000 -0.00004 0.00001 -0.00003 -3.06459 D86 0.07837 -0.00000 -0.00004 -0.00000 -0.00004 0.07833 D87 0.08299 0.00000 -0.00004 0.00001 -0.00003 0.08296 D88 -3.05726 -0.00000 -0.00004 -0.00000 -0.00004 -3.05730 D89 -3.13569 0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D90 0.01123 -0.00000 -0.00001 -0.00000 -0.00001 0.01122 D91 0.00458 0.00000 -0.00000 0.00001 0.00000 0.00458 D92 -3.13170 0.00000 -0.00001 0.00001 0.00000 -3.13169 D93 3.13673 0.00000 0.00000 0.00001 0.00001 3.13674 D94 -0.00379 -0.00000 0.00000 -0.00000 0.00000 -0.00379 D95 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D96 3.13911 -0.00000 0.00000 -0.00001 -0.00001 3.13911 D97 -0.00233 -0.00000 0.00000 -0.00001 -0.00001 -0.00234 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13402 -0.00000 0.00001 -0.00001 -0.00001 3.13401 D100 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D101 -0.00098 0.00000 -0.00000 0.00001 0.00001 -0.00098 D102 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14108 D103 3.13808 -0.00000 0.00000 -0.00000 0.00000 3.13808 D104 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D105 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D106 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 0.00000 0.00000 -0.00001 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14082 D111 -3.14015 -0.00000 0.00000 -0.00001 -0.00001 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000486 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-3.027330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649478 5.299899 7.298014 2 9 0 -1.111979 7.919235 3.844117 3 9 0 3.888132 9.620422 3.884608 4 8 0 3.115783 5.624267 4.903828 5 1 0 3.257067 5.387583 3.965540 6 7 0 5.254017 7.458821 0.949367 7 7 0 4.347706 6.054534 2.457071 8 7 0 4.950331 7.089292 3.081272 9 7 0 2.054785 7.542554 8.479396 10 7 0 -0.391315 9.414596 15.445911 11 6 0 4.553084 6.322050 1.180024 12 6 0 5.482210 7.915738 2.169025 13 6 0 4.939623 7.173761 4.533732 14 6 0 3.540235 6.926780 5.063306 15 6 0 2.419476 8.004990 4.927877 16 6 0 1.063722 7.508322 4.596405 17 6 0 0.116964 8.358629 4.155896 18 6 0 0.344989 9.789999 4.256733 19 6 0 1.632484 10.179379 4.202784 20 6 0 2.658176 9.344011 4.365681 21 6 0 3.076315 7.577471 6.296765 22 6 0 2.297464 6.917340 7.365236 23 6 0 1.011351 5.521726 8.873282 24 6 0 1.324804 6.764725 9.351562 25 6 0 0.953780 7.318416 10.667651 26 6 0 0.292036 6.537671 11.625016 27 6 0 -0.057110 7.071894 12.854921 28 6 0 0.257749 8.405338 13.143894 29 6 0 0.921663 9.195054 12.198999 30 6 0 1.265143 8.650082 10.970833 31 6 0 -0.101822 8.964323 14.419021 32 1 0 4.184218 5.675308 0.397190 33 1 0 6.010609 8.819176 2.436972 34 1 0 0.834904 6.457542 4.724410 35 1 0 -0.486855 10.425823 4.554740 36 1 0 3.703523 8.371666 6.689418 37 1 0 0.448430 4.732491 9.349609 38 1 0 0.049184 5.501710 11.415532 39 1 0 -0.568757 6.464212 13.592581 40 1 0 1.163152 10.226591 12.429564 41 1 0 1.778779 9.252293 10.231103 42 1 0 5.326297 8.148588 4.819757 43 1 0 5.585175 6.391696 4.942357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943890 5.281740 0.000000 4 O 2.826198 4.925833 4.195782 0.000000 5 H 3.701002 5.050997 4.280388 0.977939 0.000000 6 N 7.613079 7.008385 3.892789 4.855450 4.168350 7 N 5.593267 5.933731 3.868415 2.772973 1.977320 8 N 5.646103 6.166226 2.860111 2.972133 2.558298 9 N 2.566990 5.626375 5.365703 4.194071 5.144344 10 N 9.353277 11.719944 12.329630 11.738904 12.701435 11 C 6.848761 6.460753 4.316966 4.052092 3.211229 12 C 6.916573 6.803622 2.896594 4.281351 3.817106 13 C 4.688035 6.136219 2.741012 2.421631 2.518783 14 C 3.348974 4.910650 2.960755 1.379178 1.911649 15 C 3.678038 3.695005 2.419707 2.480577 2.911782 16 C 3.538211 2.338473 3.597904 2.802700 3.115492 17 C 4.645141 1.341855 3.985903 4.126627 4.327078 18 C 5.577820 2.406816 3.566664 5.044734 5.286422 19 C 5.778414 3.573369 2.345552 4.841557 5.065261 20 C 5.096164 4.063999 1.349305 3.786225 4.021456 21 C 2.868047 4.865602 3.263617 2.399341 3.203575 22 C 1.743708 5.002637 4.685259 2.898312 3.849536 23 C 1.714025 5.962305 7.068383 4.493964 5.398811 24 C 2.543263 6.132109 6.679315 4.928549 5.885524 25 C 3.989092 7.154646 7.740757 6.384830 7.345171 26 C 4.700816 8.026355 9.074645 7.347260 8.293472 27 C 6.077139 9.111824 10.125534 8.682325 9.635443 28 C 6.764242 9.412667 10.019505 9.154311 10.116567 29 C 6.302507 8.692955 8.837985 8.413335 9.367006 30 C 4.986084 7.548174 7.618151 7.027729 7.980338 31 C 8.197792 10.674326 11.283796 10.585267 11.547748 32 H 7.361196 6.705685 5.273868 4.631840 3.698042 33 H 7.418525 7.315819 2.691200 4.967177 4.657719 34 H 2.937194 2.588787 4.475631 2.434942 2.754554 35 H 6.193914 2.679319 4.498695 6.012969 6.304600 36 H 3.745029 5.611550 3.075782 3.328960 4.064922 37 H 2.444076 6.549859 8.098744 5.260704 6.107846 38 H 4.422174 8.032376 9.402985 7.198705 8.112085 39 H 6.774788 9.871410 11.138683 9.475008 10.415180 40 H 7.130330 9.176601 8.989395 9.034979 9.971969 41 H 4.923529 7.136323 6.697976 6.582553 7.508568 42 H 5.270274 6.515817 2.260336 3.356432 3.554511 43 H 4.714961 6.956391 3.797824 2.586181 2.717075 6 7 8 9 10 6 N 0.000000 7 N 2.250910 0.000000 8 N 2.184902 1.350374 0.000000 9 N 8.181897 6.613629 6.142424 0.000000 10 N 15.679434 14.228785 13.668377 7.617105 0.000000 11 C 1.355270 1.320831 2.088351 7.811015 15.411894 12 C 1.322275 2.198671 1.340933 7.190778 14.595225 13 C 3.609402 2.432192 1.454954 4.901690 12.349733 14 C 4.488275 2.864486 2.437876 3.775634 11.377382 15 C 4.915432 3.691509 3.263998 3.600018 10.978004 16 C 5.555350 4.180288 4.192487 4.007617 11.111381 17 C 6.122156 5.108232 5.111504 4.807679 11.350677 18 C 6.361731 5.763179 5.466690 5.079891 11.219660 19 C 5.576887 5.237776 4.670603 5.041884 11.449392 20 C 4.686527 4.161486 3.462288 4.531222 11.492427 21 C 5.775044 4.321924 3.753619 2.410108 9.955218 22 C 7.085040 5.388693 5.041788 1.300438 8.874860 23 C 9.194617 7.251408 7.177758 2.308170 7.766683 24 C 9.301472 7.561503 7.250265 1.377884 6.863525 25 C 10.628114 8.973837 8.577766 2.459860 5.388416 26 C 11.808440 10.036588 9.746772 3.743261 4.831450 27 C 13.042240 11.338109 10.981757 4.881274 3.509013 28 C 13.212308 11.681705 11.180728 5.072601 2.595991 29 C 12.179410 10.793786 10.188099 4.224946 3.509209 30 C 10.851729 9.419300 8.846573 2.838558 4.832666 31 C 14.573371 13.090204 12.553269 6.477000 1.158039 32 H 2.151810 2.100869 3.128990 8.564061 16.167306 33 H 2.153130 3.226283 2.128805 7.334112 14.511088 34 H 5.897632 4.200359 4.476131 4.094543 11.189208 35 H 7.399962 6.846997 6.547254 5.493277 10.938433 36 H 6.015440 4.867940 4.027125 2.570950 9.722735 37 H 10.054383 8.028650 8.069305 3.351731 7.732540 38 H 11.851633 9.951730 9.798039 4.099802 5.634596 39 H 13.955100 12.179451 11.888594 5.847260 3.488708 40 H 12.497626 11.269341 10.562951 4.858280 3.489134 41 H 10.071963 8.789802 8.115257 2.463303 5.650653 42 H 3.932038 3.305297 2.070214 4.946011 12.132973 43 H 4.146371 2.796722 2.086457 5.128233 12.457168 11 12 13 14 15 11 C 0.000000 12 C 2.093141 0.000000 13 C 3.481693 2.537079 0.000000 14 C 4.058502 3.623005 1.516488 0.000000 15 C 4.629360 4.123054 2.682804 1.561083 0.000000 16 C 5.025391 5.057787 3.890819 2.586370 1.481426 17 C 5.716872 5.738438 4.980433 3.819996 2.454094 18 C 6.261060 5.853411 5.294534 4.365567 2.817834 19 C 5.704907 4.907203 4.481120 3.867740 2.423444 20 C 4.782399 3.852328 3.153288 2.666030 1.471740 21 C 5.471560 4.789676 2.596764 1.469708 1.577360 22 C 6.610525 6.175761 3.881259 2.616000 2.671814 23 C 8.507092 8.406363 6.082124 4.783864 4.869870 24 C 8.797261 8.378407 6.037029 4.829446 4.722876 25 C 10.196215 9.648322 7.316613 6.184805 5.963610 26 C 11.282769 10.874408 8.502411 7.332001 7.178488 27 C 12.574553 12.065841 9.706694 8.583194 8.357163 28 C 12.881156 12.164804 9.877835 8.846285 8.505073 29 C 11.952372 11.092143 8.887404 7.932220 7.518571 30 C 10.587268 9.787479 7.557619 6.560846 6.185948 31 C 14.280085 13.503458 11.240161 10.244295 9.867071 32 H 1.080355 3.137469 4.463965 4.873760 5.391555 33 H 3.152767 1.080371 2.872422 4.072044 4.445644 34 H 5.138666 5.500343 4.171096 2.766559 2.224154 35 H 7.323295 6.900862 6.326374 5.359048 3.800845 36 H 5.939370 4.879094 2.758605 2.181422 2.210488 37 H 9.279925 9.329137 7.023054 5.722461 5.843456 38 H 11.212659 10.992871 8.606470 7.387086 7.346725 39 H 13.428516 13.008411 10.625839 9.478730 9.294117 40 H 12.381003 11.369827 9.269609 8.414335 7.923961 41 H 9.909850 8.972117 6.838952 5.934380 5.485477 42 H 4.145088 2.665503 1.087021 2.177647 2.912374 43 H 3.901950 3.166177 1.093315 2.117244 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416196 1.452922 0.000000 19 C 2.759162 2.369415 1.346169 0.000000 20 C 2.442391 2.733632 2.358307 1.332824 0.000000 21 C 2.635628 3.735142 4.064130 3.638589 2.650394 22 C 3.088334 4.139053 4.661236 4.591754 3.875071 23 C 4.716035 5.576888 6.322556 6.625186 6.135174 24 C 4.820023 5.567257 6.005797 6.185827 5.769715 25 C 6.075210 6.647199 6.897769 7.102130 6.835410 26 C 7.137159 7.689883 8.054318 8.375463 8.134624 27 C 8.345647 8.795398 9.026550 9.347228 9.197961 28 C 8.632138 8.989222 8.994805 9.218491 9.148780 29 C 7.788754 8.126417 7.985368 8.087869 8.024870 30 C 6.479006 6.917126 6.872062 6.948394 6.786023 31 C 9.998111 10.283311 10.205561 10.433393 10.432229 32 H 5.543541 6.153912 6.823960 6.424994 5.615791 33 H 5.554565 6.156448 6.029368 4.912863 3.903098 34 H 1.082996 2.110161 3.400589 3.841913 3.432887 35 H 3.304215 2.190198 1.088598 2.162453 3.331258 36 H 3.477732 4.391163 4.382850 3.706802 2.727262 37 H 5.538661 6.342980 7.178194 7.586856 7.140632 38 H 7.180270 7.801852 8.350169 8.741348 8.442187 39 H 9.202518 9.649355 9.952579 10.335193 10.190290 40 H 8.291999 8.546190 8.225276 8.240292 8.248651 41 H 5.941595 6.361478 6.167493 6.100944 5.931688 42 H 4.316176 5.255661 5.274908 4.260167 2.958731 43 H 4.670126 5.864186 6.283160 5.524245 4.197147 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889550 2.424052 0.000000 24 C 3.613881 2.216946 1.368229 0.000000 25 C 4.865892 3.587797 2.539915 1.475236 0.000000 26 C 6.101119 4.723517 3.020198 2.507340 1.401434 27 C 7.285833 5.975328 4.404325 3.778566 2.422152 28 C 7.450695 6.306145 5.207808 4.267552 2.792426 29 C 6.488102 5.517796 4.955984 3.765225 2.422361 30 C 5.126183 4.131394 3.775016 2.485994 1.400786 31 C 8.831476 7.726746 6.621620 5.705492 4.230377 32 H 6.296877 7.325036 9.051785 9.462762 10.891184 33 H 5.004990 6.456952 8.791579 8.601692 9.775883 34 H 2.958118 3.053597 4.256762 4.663143 6.006442 35 H 4.883026 5.287795 6.704073 6.300417 7.007074 36 H 1.085502 2.132792 4.487673 3.915045 4.949420 37 H 4.931485 3.482847 1.080120 2.213144 2.946119 38 H 6.298736 4.843931 2.718309 2.735395 2.162878 39 H 8.231331 6.870252 5.065254 4.654258 3.406317 40 H 6.949046 6.155097 5.899656 4.635164 3.406708 41 H 4.468516 3.732858 4.043482 2.677252 2.147342 42 H 2.751391 4.143582 6.476900 6.201959 7.348875 43 H 3.087858 4.117729 6.093348 6.142557 7.422104 26 27 28 29 30 26 C 0.000000 27 C 1.385628 0.000000 28 C 2.407561 1.400255 0.000000 29 C 2.790623 2.428175 1.399021 0.000000 30 C 2.416024 2.790845 2.407683 1.386854 0.000000 31 C 3.721590 2.455544 1.437952 2.455455 3.722545 32 H 11.914564 13.233835 13.614283 12.740313 11.365395 33 H 11.060177 12.182113 12.161614 11.015255 9.766004 34 H 6.922391 8.202337 8.661105 7.960590 6.634014 35 H 8.106368 8.962507 8.854962 7.869779 6.883967 36 H 6.273907 7.337928 7.316745 6.226732 4.934950 37 H 2.908713 4.244478 5.284200 5.315773 4.317743 38 H 1.084470 2.132749 3.385527 3.875026 3.404197 39 H 2.148877 1.084067 2.156943 3.408947 3.874890 40 H 3.874826 3.409117 2.155687 1.084226 2.150274 41 H 3.394492 3.874151 3.393408 2.147217 1.083366 42 H 8.616867 9.731609 9.749224 8.657316 7.387842 43 H 8.526228 9.742008 9.985061 9.070062 7.752775 31 32 33 34 35 31 C 0.000000 32 H 15.026627 0.000000 33 H 13.451855 4.168972 0.000000 34 H 10.057182 5.527623 6.131689 0.000000 35 H 9.979393 7.853123 7.020206 4.186059 0.000000 36 H 8.635894 6.862475 4.858623 3.969144 5.131830 37 H 6.626472 9.746323 9.768489 4.951528 7.501970 38 H 4.586223 11.769983 11.276468 6.804564 8.461956 39 H 2.674245 14.047472 13.163644 8.978573 9.868315 40 H 2.674214 13.214350 11.195113 8.583873 8.048296 41 H 4.599810 10.737169 8.879440 6.247015 6.223452 42 H 11.057838 5.194281 2.568197 4.800139 6.248902 43 H 11.347578 4.809827 3.514344 4.755724 7.300273 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.627745 2.240343 0.000000 39 H 8.339329 4.694288 2.459228 0.000000 40 H 6.545494 6.338934 4.959202 4.302048 0.000000 41 H 4.125975 4.793273 4.296655 4.958211 2.482234 42 H 2.485718 7.482170 8.852014 10.702861 8.919587 43 H 3.242395 6.968714 8.563952 10.616144 9.503630 41 42 43 41 H 0.000000 42 H 6.563971 0.000000 43 H 7.116355 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278238 0.0637809 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4463987050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000128 -0.000071 0.000053 Rot= 1.000000 0.000001 0.000000 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2838 1706. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001114 0.000001058 -0.000000001 2 9 0.000001734 0.000002225 0.000000772 3 9 0.000001379 0.000002359 -0.000000278 4 8 0.000000224 -0.000000646 0.000001909 5 1 -0.000000021 0.000001245 -0.000002957 6 7 -0.000000638 0.000000455 0.000003087 7 7 0.000001739 0.000003924 -0.000002425 8 7 0.000000936 0.000003151 0.000001931 9 7 0.000001547 -0.000000730 -0.000002659 10 7 -0.000000320 -0.000004616 -0.000000178 11 6 -0.000000421 0.000000556 -0.000004969 12 6 0.000000402 0.000002164 0.000001536 13 6 0.000001578 0.000000789 -0.000000609 14 6 -0.000000650 0.000001659 -0.000000290 15 6 0.000000124 -0.000001458 0.000000006 16 6 -0.000000134 0.000001251 -0.000001003 17 6 -0.000000613 0.000002701 -0.000001159 18 6 -0.000000100 -0.000000712 0.000000810 19 6 -0.000003238 0.000002678 0.000001234 20 6 0.000001500 0.000001300 0.000002981 21 6 0.000000701 0.000000151 0.000001512 22 6 -0.000000656 0.000001587 -0.000000069 23 6 0.000000076 -0.000003112 -0.000001447 24 6 -0.000000284 -0.000001586 -0.000001310 25 6 -0.000000311 -0.000002466 0.000000156 26 6 -0.000001697 -0.000001766 0.000001963 27 6 0.000000845 -0.000000743 -0.000000975 28 6 -0.000001059 -0.000002339 0.000001945 29 6 -0.000001667 -0.000004521 0.000002281 30 6 0.000000277 0.000001069 0.000001310 31 6 0.000000008 -0.000003140 -0.000002343 32 1 0.000000186 0.000002299 -0.000000945 33 1 0.000000328 0.000002111 0.000000931 34 1 0.000000050 0.000001098 -0.000000353 35 1 0.000001173 0.000000519 0.000000555 36 1 -0.000000011 0.000000024 0.000000669 37 1 -0.000000329 -0.000000939 -0.000000988 38 1 -0.000000710 -0.000002453 -0.000001282 39 1 -0.000000352 -0.000002721 -0.000001065 40 1 -0.000000288 -0.000002385 0.000000892 41 1 -0.000000190 -0.000001541 0.000000150 42 1 0.000000145 0.000000397 0.000000667 43 1 -0.000000146 0.000001105 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003704 RMS 0.000000858 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= 4.48D-10 DEPred=-3.03D-11 R=-1.48D+01 Trust test=-1.48D+01 RLast= 3.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00123 0.00176 0.00268 0.00329 Eigenvalues --- 0.00496 0.00811 0.01079 0.01115 0.01424 Eigenvalues --- 0.01610 0.01713 0.01832 0.01875 0.01924 Eigenvalues --- 0.02015 0.02073 0.02095 0.02115 0.02146 Eigenvalues --- 0.02158 0.02183 0.02196 0.02209 0.02231 Eigenvalues --- 0.02327 0.02402 0.02488 0.02522 0.02667 Eigenvalues --- 0.03156 0.03344 0.03808 0.04551 0.05074 Eigenvalues --- 0.05342 0.05520 0.05613 0.06313 0.06709 Eigenvalues --- 0.07193 0.07789 0.08653 0.09575 0.10008 Eigenvalues --- 0.11053 0.12079 0.13374 0.13585 0.14187 Eigenvalues --- 0.14846 0.14993 0.15711 0.15768 0.15948 Eigenvalues --- 0.15983 0.16362 0.17062 0.17681 0.19325 Eigenvalues --- 0.19820 0.21599 0.21883 0.22108 0.22608 Eigenvalues --- 0.22721 0.23176 0.23459 0.23716 0.24152 Eigenvalues --- 0.24324 0.24631 0.25333 0.26237 0.27426 Eigenvalues --- 0.27689 0.28539 0.29547 0.30826 0.31424 Eigenvalues --- 0.32041 0.32892 0.33706 0.34067 0.34303 Eigenvalues --- 0.34446 0.34809 0.35201 0.35270 0.35374 Eigenvalues --- 0.35418 0.35476 0.35639 0.35721 0.35878 Eigenvalues --- 0.36158 0.36446 0.36937 0.37137 0.39958 Eigenvalues --- 0.41972 0.42799 0.42890 0.44354 0.45673 Eigenvalues --- 0.46085 0.46412 0.47564 0.48201 0.48625 Eigenvalues --- 0.49263 0.50770 0.50919 0.51738 0.52439 Eigenvalues --- 0.53398 0.54627 0.55739 0.59412 0.59783 Eigenvalues --- 0.62857 0.66938 1.28847 Eigenvalue 1 is 1.37D-09 Eigenvector: D88 D86 D87 D85 D5 1 -0.46163 -0.44923 -0.43718 -0.42478 -0.11722 D77 D72 D75 D50 D71 1 -0.10407 0.10349 -0.09863 0.09464 0.08863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.77375603D-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= 1.00000000D-04 Quartic linear search produced a step of -0.92543. Iteration 1 RMS(Cart)= 0.00142363 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 -0.00006 -0.00006 3.29507 R2 3.23904 -0.00000 -0.00000 0.00008 0.00008 3.23912 R3 2.53574 -0.00000 -0.00000 0.00002 0.00002 2.53576 R4 2.54982 0.00000 0.00000 0.00003 0.00003 2.54985 R5 1.84804 0.00000 0.00000 0.00001 0.00001 1.84805 R6 2.60627 0.00000 0.00000 0.00005 0.00005 2.60632 R7 2.56109 -0.00000 -0.00000 -0.00004 -0.00004 2.56105 R8 2.49874 0.00000 0.00000 -0.00005 -0.00005 2.49868 R9 2.55184 0.00000 0.00000 0.00004 0.00004 2.55188 R10 2.49601 0.00000 0.00000 0.00005 0.00005 2.49606 R11 2.53400 -0.00000 -0.00000 0.00001 0.00001 2.53401 R12 2.74946 0.00000 -0.00000 0.00004 0.00004 2.74951 R13 2.45747 -0.00000 -0.00000 0.00010 0.00009 2.45756 R14 2.60382 0.00000 0.00000 -0.00003 -0.00003 2.60380 R15 2.18838 -0.00000 -0.00000 0.00002 0.00002 2.18840 R16 2.04157 0.00000 0.00000 -0.00003 -0.00002 2.04155 R17 2.04161 0.00000 0.00000 -0.00004 -0.00004 2.04157 R18 2.86575 0.00000 0.00000 0.00008 0.00008 2.86582 R19 2.05417 -0.00000 -0.00000 -0.00004 -0.00004 2.05414 R20 2.06607 -0.00000 -0.00000 -0.00007 -0.00007 2.06599 R21 2.95002 0.00000 -0.00001 0.00014 0.00013 2.95015 R22 2.77735 0.00000 0.00000 -0.00012 -0.00012 2.77723 R23 2.79949 0.00000 0.00000 -0.00014 -0.00013 2.79935 R24 2.78119 0.00000 0.00001 -0.00010 -0.00009 2.78110 R25 2.98078 0.00000 0.00001 0.00008 0.00009 2.98087 R26 2.54477 -0.00000 0.00000 0.00005 0.00005 2.54482 R27 2.04657 -0.00000 0.00000 -0.00005 -0.00005 2.04652 R28 2.74562 -0.00000 -0.00001 -0.00002 -0.00003 2.74560 R29 2.54389 -0.00000 -0.00000 0.00005 0.00005 2.54394 R30 2.05715 -0.00000 -0.00000 0.00001 0.00001 2.05716 R31 2.51867 0.00000 0.00000 0.00002 0.00003 2.51870 R32 2.79271 -0.00000 -0.00000 -0.00006 -0.00006 2.79265 R33 2.05130 0.00000 -0.00000 -0.00001 -0.00001 2.05129 R34 2.58558 0.00000 0.00000 0.00003 0.00003 2.58561 R35 2.04113 0.00000 0.00000 -0.00001 -0.00001 2.04112 R36 2.78779 0.00000 0.00000 0.00002 0.00003 2.78782 R37 2.64833 0.00000 0.00000 0.00004 0.00004 2.64837 R38 2.64710 0.00000 0.00000 0.00010 0.00011 2.64721 R39 2.61846 -0.00000 -0.00000 -0.00006 -0.00006 2.61840 R40 2.04935 0.00000 0.00000 -0.00005 -0.00005 2.04930 R41 2.64610 -0.00000 -0.00000 0.00006 0.00006 2.64615 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64377 -0.00000 -0.00000 0.00005 0.00004 2.64381 R44 2.71733 -0.00000 -0.00001 -0.00011 -0.00012 2.71722 R45 2.62077 -0.00000 -0.00000 -0.00008 -0.00008 2.62069 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04726 0.00000 0.00000 -0.00002 -0.00002 2.04725 A1 1.55367 0.00000 0.00000 0.00001 0.00001 1.55368 A2 1.87031 -0.00000 -0.00000 -0.00011 -0.00011 1.87019 A3 1.79478 0.00000 0.00001 0.00005 0.00006 1.79484 A4 1.79500 0.00000 0.00001 0.00001 0.00002 1.79502 A5 1.91221 -0.00000 -0.00000 -0.00003 -0.00004 1.91217 A6 2.09746 0.00000 0.00000 0.00007 0.00007 2.09754 A7 2.27350 -0.00000 -0.00000 -0.00004 -0.00004 2.27346 A8 1.94956 0.00000 0.00000 -0.00005 -0.00005 1.94951 A9 1.99858 -0.00000 -0.00001 -0.00004 -0.00005 1.99853 A10 2.15962 0.00000 0.00001 0.00015 0.00015 2.15978 A11 2.12498 0.00000 0.00000 -0.00011 -0.00011 2.12488 A12 1.92419 -0.00000 -0.00000 0.00001 0.00001 1.92420 A13 2.21697 0.00000 -0.00000 0.00015 0.00015 2.21712 A14 2.14201 0.00000 0.00000 -0.00016 -0.00016 2.14186 A15 1.92405 0.00000 -0.00000 0.00002 0.00002 1.92406 A16 1.88822 -0.00000 0.00000 -0.00008 -0.00008 1.88814 A17 1.90417 -0.00000 0.00000 0.00011 0.00011 1.90428 A18 1.96321 -0.00000 -0.00000 -0.00004 -0.00004 1.96317 A19 1.87323 -0.00000 0.00000 0.00006 0.00006 1.87329 A20 1.91039 0.00000 -0.00000 -0.00006 -0.00006 1.91033 A21 1.97950 -0.00000 -0.00000 0.00009 0.00009 1.97959 A22 2.00568 0.00000 -0.00000 0.00011 0.00011 2.00579 A23 2.00207 0.00000 -0.00000 -0.00014 -0.00014 2.00192 A24 2.11732 0.00000 -0.00000 -0.00007 -0.00007 2.11725 A25 2.10860 -0.00000 0.00001 -0.00007 -0.00006 2.10854 A26 2.03184 -0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14730 0.00000 0.00001 0.00012 0.00013 2.14743 A28 1.94764 -0.00000 -0.00000 0.00004 0.00004 1.94768 A29 2.07648 0.00000 0.00002 -0.00018 -0.00016 2.07632 A30 2.10664 -0.00000 -0.00002 0.00004 0.00002 2.10665 A31 2.10008 0.00000 0.00000 0.00001 0.00001 2.10009 A32 2.08541 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09760 -0.00000 -0.00000 -0.00001 -0.00001 2.09758 A34 2.10963 -0.00000 -0.00000 0.00007 0.00007 2.10970 A35 2.07425 -0.00000 -0.00000 -0.00014 -0.00014 2.07411 A36 2.08177 0.00000 0.00000 0.00007 0.00007 2.08184 A37 2.01782 0.00000 0.00000 -0.00001 -0.00001 2.01781 A38 2.06518 -0.00000 0.00000 -0.00013 -0.00013 2.06505 A39 2.18079 -0.00000 -0.00000 0.00016 0.00016 2.18095 A40 2.15296 0.00000 -0.00000 -0.00001 -0.00001 2.15295 A41 2.06056 0.00000 0.00000 0.00008 0.00009 2.06065 A42 2.12883 -0.00000 -0.00000 -0.00015 -0.00015 2.12868 A43 2.08532 -0.00000 -0.00000 0.00006 0.00006 2.08538 A44 2.18385 -0.00000 0.00001 -0.00013 -0.00013 2.18373 A45 2.03210 0.00000 0.00000 -0.00001 -0.00001 2.03208 A46 2.12827 -0.00000 0.00001 -0.00009 -0.00007 2.12820 A47 1.93502 0.00000 -0.00000 0.00012 0.00012 1.93514 A48 1.94959 -0.00000 -0.00001 0.00007 0.00006 1.94966 A49 1.99285 -0.00000 -0.00000 0.00003 0.00003 1.99288 A50 2.19237 0.00000 0.00001 -0.00010 -0.00010 2.19228 A51 2.09789 -0.00000 -0.00000 0.00008 0.00007 2.09796 A52 1.93215 -0.00000 -0.00000 -0.00005 -0.00005 1.93210 A53 2.09990 0.00000 0.00001 -0.00013 -0.00012 2.09978 A54 2.25113 0.00000 -0.00000 0.00018 0.00017 2.25130 A55 1.99649 0.00000 0.00000 0.00006 0.00006 1.99655 A56 2.07837 -0.00000 -0.00000 -0.00003 -0.00003 2.07834 A57 2.20832 0.00000 -0.00000 -0.00003 -0.00003 2.20829 A58 2.11659 0.00000 0.00000 -0.00011 -0.00011 2.11649 A59 2.08747 -0.00000 -0.00000 0.00005 0.00005 2.08752 A60 2.07912 -0.00000 -0.00000 0.00006 0.00006 2.07918 A61 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 0.00000 -0.00004 -0.00004 2.10126 A63 2.07525 0.00000 0.00000 0.00004 0.00004 2.07530 A64 2.08710 0.00000 0.00000 -0.00008 -0.00007 2.08703 A65 2.10225 -0.00000 -0.00000 0.00002 0.00002 2.10227 A66 2.09383 -0.00000 -0.00000 0.00005 0.00005 2.09388 A67 2.10003 0.00000 -0.00000 0.00009 0.00009 2.10012 A68 2.09089 -0.00000 0.00000 -0.00004 -0.00004 2.09085 A69 2.09226 -0.00000 0.00000 -0.00005 -0.00005 2.09221 A70 2.08729 0.00000 0.00000 -0.00002 -0.00002 2.08727 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10252 -0.00000 -0.00000 0.00002 0.00002 2.10253 A73 2.10620 -0.00000 -0.00000 -0.00006 -0.00006 2.10614 A74 2.07835 -0.00000 -0.00000 0.00008 0.00007 2.07842 A75 2.09864 0.00000 0.00001 -0.00002 -0.00001 2.09862 A76 3.14170 -0.00000 -0.00001 -0.00024 -0.00025 3.14145 A77 3.14163 0.00000 0.00001 -0.00043 -0.00042 3.14121 D1 0.00858 -0.00000 -0.00000 -0.00013 -0.00013 0.00844 D2 3.13761 -0.00000 -0.00001 0.00030 0.00029 3.13790 D3 -0.00896 0.00000 0.00000 0.00008 0.00008 -0.00888 D4 3.13215 0.00000 -0.00000 0.00013 0.00012 3.13228 D5 -0.89826 -0.00000 -0.00002 -0.00064 -0.00067 -0.89893 D6 1.64396 -0.00000 -0.00003 -0.00048 -0.00051 1.64345 D7 2.86349 -0.00000 -0.00003 -0.00046 -0.00048 2.86300 D8 -0.00672 -0.00000 -0.00000 0.00014 0.00014 -0.00658 D9 3.13458 -0.00000 -0.00000 0.00004 0.00004 3.13462 D10 0.00549 0.00000 0.00000 -0.00012 -0.00012 0.00537 D11 -3.13145 0.00000 0.00000 -0.00007 -0.00007 -3.13151 D12 -0.00132 0.00000 0.00000 0.00002 0.00002 -0.00130 D13 3.13370 0.00000 0.00001 -0.00017 -0.00016 3.13354 D14 0.00507 -0.00000 0.00000 -0.00010 -0.00010 0.00497 D15 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 -0.00000 0.00007 0.00007 -0.00274 D17 3.13436 -0.00000 -0.00000 0.00002 0.00002 3.13438 D18 -3.13695 -0.00000 -0.00001 0.00028 0.00027 -3.13668 D19 0.00022 -0.00000 -0.00001 0.00024 0.00022 0.00044 D20 -0.82719 -0.00000 -0.00002 0.00003 0.00002 -0.82718 D21 -2.98054 -0.00000 -0.00001 0.00012 0.00011 -2.98043 D22 1.22569 -0.00000 -0.00002 0.00018 0.00017 1.22585 D23 2.30628 -0.00000 -0.00001 -0.00020 -0.00021 2.30608 D24 0.15294 -0.00000 -0.00000 -0.00011 -0.00012 0.15282 D25 -1.92402 0.00000 -0.00001 -0.00005 -0.00006 -1.92408 D26 -0.00562 0.00000 -0.00000 0.00015 0.00015 -0.00547 D27 -3.13540 0.00000 0.00001 -0.00026 -0.00025 -3.13565 D28 -0.00158 0.00000 0.00000 -0.00009 -0.00008 -0.00166 D29 -3.13791 0.00000 0.00001 -0.00013 -0.00012 -3.13804 D30 1.20808 0.00000 0.00001 0.00042 0.00043 1.20851 D31 -1.29145 -0.00000 0.00001 0.00017 0.00018 -1.29127 D32 -2.59555 -0.00000 0.00001 0.00020 0.00020 -2.59535 D33 -2.96606 0.00000 0.00001 0.00030 0.00031 -2.96576 D34 0.81759 0.00000 0.00001 0.00005 0.00006 0.81765 D35 -0.48651 0.00000 0.00001 0.00008 0.00008 -0.48642 D36 -0.86382 -0.00000 0.00000 0.00024 0.00025 -0.86357 D37 2.91984 -0.00000 0.00001 -0.00001 0.00000 2.91984 D38 1.61574 -0.00000 0.00000 0.00002 0.00003 1.61576 D39 -0.03980 -0.00000 -0.00002 0.00004 0.00002 -0.03978 D40 -2.56002 -0.00000 -0.00003 -0.00026 -0.00029 -2.56031 D41 2.45087 -0.00000 -0.00003 0.00029 0.00026 2.45113 D42 -0.06936 -0.00000 -0.00004 -0.00001 -0.00005 -0.06940 D43 0.07407 -0.00000 0.00001 -0.00023 -0.00022 0.07385 D44 2.66964 -0.00000 0.00000 -0.00037 -0.00037 2.66927 D45 -2.39757 0.00000 0.00001 -0.00009 -0.00008 -2.39765 D46 0.19800 0.00000 0.00000 -0.00023 -0.00022 0.19778 D47 -2.86956 -0.00000 -0.00001 0.00000 -0.00001 -2.86957 D48 0.28714 -0.00000 -0.00001 0.00021 0.00020 0.28734 D49 -0.28056 0.00000 0.00001 0.00030 0.00030 -0.28025 D50 2.87614 0.00000 0.00000 0.00051 0.00051 2.87665 D51 2.30014 -0.00000 -0.00001 0.00015 0.00014 2.30027 D52 -0.82635 -0.00000 -0.00002 0.00036 0.00035 -0.82600 D53 0.06115 0.00000 0.00002 0.00018 0.00021 0.06136 D54 3.06600 -0.00000 0.00001 0.00016 0.00017 3.06618 D55 -2.48520 0.00000 0.00001 -0.00009 -0.00008 -2.48527 D56 0.51966 -0.00000 0.00000 -0.00011 -0.00011 0.51955 D57 1.22829 0.00000 0.00002 0.00014 0.00016 1.22845 D58 -2.05004 -0.00000 0.00001 0.00011 0.00012 -2.04991 D59 -0.20679 -0.00000 -0.00001 0.00017 0.00016 -0.20662 D60 -2.55868 -0.00000 -0.00001 0.00001 -0.00000 -2.55868 D61 2.32190 -0.00000 -0.00003 0.00001 -0.00002 2.32188 D62 -0.02999 -0.00000 -0.00002 -0.00016 -0.00018 -0.03017 D63 3.13388 0.00000 0.00000 -0.00008 -0.00007 3.13381 D64 -0.21010 -0.00000 -0.00001 -0.00012 -0.00013 -0.21024 D65 -0.02292 0.00000 0.00001 -0.00029 -0.00028 -0.02320 D66 2.91628 -0.00000 -0.00001 -0.00033 -0.00034 2.91594 D67 -2.83401 -0.00000 -0.00001 -0.00031 -0.00032 -2.83433 D68 0.50740 -0.00000 -0.00001 -0.00042 -0.00043 0.50697 D69 0.50585 0.00000 0.00000 -0.00028 -0.00028 0.50557 D70 -2.43593 0.00000 -0.00000 -0.00040 -0.00040 -2.43632 D71 -0.27012 0.00000 0.00001 0.00048 0.00049 -0.26963 D72 2.65665 0.00000 0.00001 0.00057 0.00058 2.65723 D73 2.74737 -0.00000 -0.00002 -0.00028 -0.00030 2.74707 D74 -0.25194 -0.00000 -0.00001 -0.00028 -0.00029 -0.25223 D75 -0.11169 -0.00000 -0.00011 -0.00060 -0.00071 -0.11240 D76 3.01665 -0.00000 -0.00012 -0.00014 -0.00027 3.01638 D77 1.20794 -0.00000 -0.00010 -0.00063 -0.00074 1.20720 D78 -1.94690 -0.00000 -0.00012 -0.00018 -0.00029 -1.94720 D79 -2.72911 -0.00000 -0.00011 -0.00045 -0.00055 -2.72967 D80 0.39923 -0.00000 -0.00012 0.00001 -0.00011 0.39912 D81 0.00799 -0.00000 -0.00000 -0.00001 -0.00002 0.00798 D82 -3.13932 -0.00000 -0.00001 0.00003 0.00003 -3.13929 D83 -3.13306 -0.00000 0.00000 -0.00007 -0.00007 -3.13313 D84 0.00281 0.00000 -0.00000 -0.00002 -0.00002 0.00279 D85 -3.06459 -0.00000 0.00003 -0.00185 -0.00182 -3.06641 D86 0.07833 0.00000 0.00003 -0.00199 -0.00196 0.07637 D87 0.08296 -0.00000 0.00003 -0.00190 -0.00187 0.08109 D88 -3.05730 0.00000 0.00004 -0.00204 -0.00201 -3.05931 D89 -3.13569 0.00000 0.00000 -0.00005 -0.00005 -3.13574 D90 0.01122 -0.00000 0.00001 -0.00021 -0.00020 0.01102 D91 0.00458 -0.00000 -0.00000 0.00009 0.00009 0.00467 D92 -3.13169 -0.00000 -0.00000 -0.00006 -0.00007 -3.13176 D93 3.13674 -0.00000 -0.00001 0.00011 0.00010 3.13684 D94 -0.00379 -0.00000 -0.00000 -0.00003 -0.00003 -0.00382 D95 -0.00355 0.00000 0.00000 -0.00003 -0.00003 -0.00358 D96 3.13911 0.00000 0.00001 -0.00017 -0.00017 3.13894 D97 -0.00234 0.00000 0.00001 -0.00007 -0.00007 -0.00240 D98 -3.14138 -0.00000 0.00000 -0.00008 -0.00008 -3.14146 D99 3.13401 0.00000 0.00001 0.00008 0.00008 3.13410 D100 -0.00503 0.00000 0.00000 0.00007 0.00007 -0.00496 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00001 -0.00099 D102 -3.14108 -0.00000 -0.00001 -0.00004 -0.00005 -3.14113 D103 3.13808 0.00000 -0.00000 0.00000 0.00000 3.13808 D104 -0.00202 -0.00000 -0.00000 -0.00004 -0.00004 -0.00206 D105 0.00199 0.00000 0.00000 0.00006 0.00006 0.00205 D106 -3.14073 -0.00000 -0.00000 0.00012 0.00012 -3.14061 D107 -3.14110 0.00000 0.00000 0.00010 0.00010 -3.14099 D108 -0.00063 0.00000 -0.00000 0.00017 0.00017 -0.00047 D109 0.00030 -0.00000 0.00000 -0.00004 -0.00004 0.00026 D110 3.14082 -0.00000 -0.00001 0.00010 0.00009 3.14091 D111 -3.14015 0.00000 0.00000 -0.00011 -0.00010 -3.14026 D112 0.00036 -0.00000 -0.00000 0.00003 0.00003 0.00039 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.008144 0.000006 NO RMS Displacement 0.001424 0.000004 NO Predicted change in Energy=-2.800974D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649419 5.300464 7.297779 2 9 0 -1.112228 7.917668 3.844295 3 9 0 3.887250 9.620586 3.883764 4 8 0 3.116435 5.624166 4.904730 5 1 0 3.257312 5.387299 3.966420 6 7 0 5.253797 7.459231 0.949453 7 7 0 4.348209 6.054598 2.457222 8 7 0 4.950528 7.089587 3.081384 9 7 0 2.054930 7.542982 8.479429 10 7 0 -0.391283 9.413932 15.446130 11 6 0 4.553392 6.322164 1.180127 12 6 0 5.482016 7.916202 2.169054 13 6 0 4.939778 7.174258 4.533855 14 6 0 3.540427 6.926945 5.063486 15 6 0 2.419315 8.004837 4.927641 16 6 0 1.063715 7.507663 4.596616 17 6 0 0.116644 8.357498 4.155787 18 6 0 0.344121 9.788987 4.255967 19 6 0 1.631516 10.178804 4.202114 20 6 0 2.657479 9.343765 4.365119 21 6 0 3.076339 7.577891 6.296672 22 6 0 2.297663 6.917760 7.365229 23 6 0 1.011256 5.522180 8.873095 24 6 0 1.324846 6.765129 9.351466 25 6 0 0.953877 7.318729 10.667624 26 6 0 0.290089 6.538477 11.624007 27 6 0 -0.058973 7.072458 12.854004 28 6 0 0.258136 8.405165 13.144054 29 6 0 0.924181 9.194368 12.200199 30 6 0 1.267498 8.649671 10.971914 31 6 0 -0.101368 8.963944 14.419221 32 1 0 4.184646 5.675215 0.397426 33 1 0 6.010098 8.819778 2.437082 34 1 0 0.835143 6.456945 4.725367 35 1 0 -0.488139 10.424556 4.553375 36 1 0 3.703415 8.372278 6.689140 37 1 0 0.448307 4.732858 9.349229 38 1 0 0.045471 5.503158 11.413554 39 1 0 -0.572262 6.465207 13.590876 40 1 0 1.167462 10.225273 12.431722 41 1 0 1.782837 9.251449 10.233028 42 1 0 5.326085 8.149276 4.819653 43 1 0 5.585623 6.392598 4.942689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138385 0.000000 3 F 5.943639 5.281692 0.000000 4 O 2.825527 4.926080 4.196177 0.000000 5 H 3.700110 5.050798 4.280698 0.977946 0.000000 6 N 7.612691 7.008320 3.892183 4.855924 4.169047 7 N 5.593137 5.933917 3.868304 2.773596 1.978137 8 N 5.645907 6.166422 2.860127 2.972532 2.558917 9 N 2.567026 5.626344 5.366002 4.193700 5.143923 10 N 9.353112 11.720117 12.330323 11.738293 12.700778 11 C 6.848547 6.460857 4.316594 4.052742 3.212044 12 C 6.916264 6.803712 2.896279 4.281744 3.817747 13 C 4.687947 6.136361 2.741342 2.421759 2.519107 14 C 3.348644 4.910718 2.961036 1.379204 1.911600 15 C 3.677489 3.695001 2.419744 2.480745 2.911648 16 C 3.537098 2.338550 3.597910 2.802883 3.115278 17 C 4.644025 1.341865 3.985833 4.126835 4.326863 18 C 5.577030 2.406711 3.566603 5.045032 5.286339 19 C 5.777687 3.573360 2.345483 4.841837 5.065303 20 C 5.095582 4.063951 1.349323 3.786454 4.021490 21 C 2.867924 4.865562 3.263788 2.399198 3.203361 22 C 1.743678 5.002414 4.685366 2.897900 3.849043 23 C 1.714068 5.961239 7.068359 4.493340 5.398001 24 C 2.543270 6.131608 6.679471 4.927987 5.884859 25 C 3.989113 7.154393 7.741059 6.384289 7.344547 26 C 4.700712 8.024498 9.074708 7.346623 8.292662 27 C 6.077022 9.110356 10.125752 8.681689 9.634659 28 C 6.764153 9.412814 10.020015 9.153704 10.115905 29 C 6.302553 8.694715 8.838809 8.412859 9.366557 30 C 4.986212 7.549958 7.618901 7.027301 7.979935 31 C 8.197638 10.674530 11.284330 10.584607 11.547041 32 H 7.360890 6.705697 5.273419 4.632437 3.698725 33 H 7.418050 7.315844 2.690848 4.967344 4.658178 34 H 2.935609 2.588870 4.475744 2.435156 2.754460 35 H 6.193321 2.678949 4.498753 6.013330 6.304512 36 H 3.745048 5.611615 3.076069 3.328781 4.064765 37 H 2.444033 6.548480 8.098613 5.259935 6.106835 38 H 4.421915 8.028935 9.402671 7.197933 8.111050 39 H 6.774626 9.868994 11.138748 9.474332 10.414301 40 H 7.130455 9.179647 8.990578 9.034616 9.971700 41 H 4.923796 7.139768 6.699103 6.582281 7.508403 42 H 5.270172 6.515891 2.260727 3.356482 3.554764 43 H 4.715178 6.956545 3.798118 2.586275 2.717491 6 7 8 9 10 6 N 0.000000 7 N 2.250878 0.000000 8 N 2.184889 1.350396 0.000000 9 N 8.181706 6.613728 6.142389 0.000000 10 N 15.679332 14.228831 13.668375 7.617042 0.000000 11 C 1.355248 1.320857 2.088404 7.811051 15.411933 12 C 1.322246 2.198666 1.340939 7.190622 14.595191 13 C 3.609399 2.432282 1.454977 4.901619 12.349660 14 C 4.488233 2.864631 2.437943 3.775563 11.377291 15 C 4.915075 3.691482 3.263953 3.600179 10.978325 16 C 5.555262 4.180467 4.192616 4.007493 11.111384 17 C 6.121912 5.108289 5.111592 4.807731 11.351031 18 C 6.361267 5.763147 5.466753 5.080260 11.220572 19 C 5.576451 5.237762 4.670668 5.042049 11.450094 20 C 4.686055 4.161401 3.462278 4.531383 11.492984 21 C 5.774787 4.321973 3.753545 2.410171 9.955302 22 C 7.084779 5.388721 5.041680 1.300487 8.874812 23 C 9.194315 7.251355 7.177642 2.308218 7.766443 24 C 9.301197 7.561494 7.250157 1.377871 6.863394 25 C 10.627884 8.973863 8.577690 2.459838 5.388270 26 C 11.808145 10.036554 9.746785 3.743269 4.831266 27 C 13.041989 11.338094 10.981781 4.881279 3.508853 28 C 13.212105 11.681706 11.180636 5.072529 2.595941 29 C 12.179309 10.793875 10.187952 4.224902 3.509234 30 C 10.851611 9.419403 8.846413 2.838536 4.832625 31 C 14.573147 13.090166 12.553143 6.476872 1.158051 32 H 2.151867 2.100820 3.129003 8.564054 16.167271 33 H 2.153165 3.226221 2.128702 7.333725 14.510894 34 H 5.898018 4.200952 4.476529 4.093940 11.188506 35 H 7.399408 6.846945 6.547356 5.494048 10.939966 36 H 6.015093 4.867908 4.026970 2.571064 9.722987 37 H 10.053959 8.028449 8.069080 3.351804 7.732371 38 H 11.851172 9.951558 9.798030 4.099743 5.634410 39 H 13.954807 12.179404 11.888671 5.847275 3.488510 40 H 12.497665 11.269531 10.562809 4.858281 3.489214 41 H 10.071960 8.790003 8.115043 2.463332 5.650631 42 H 3.931900 3.305298 2.070160 4.945909 12.133000 43 H 4.146535 2.796959 2.086527 5.128129 12.456892 11 12 13 14 15 11 C 0.000000 12 C 2.093150 0.000000 13 C 3.481788 2.537082 0.000000 14 C 4.058612 3.623001 1.516528 0.000000 15 C 4.629205 4.122839 2.682847 1.561153 0.000000 16 C 5.025500 5.057801 3.890883 2.586369 1.481355 17 C 5.716806 5.738386 4.980524 3.820038 2.454062 18 C 6.260800 5.853247 5.294723 4.365747 2.817936 19 C 5.704686 4.907041 4.481289 3.867879 2.423458 20 C 4.782126 3.852097 3.153430 2.666146 1.471693 21 C 5.471524 4.789465 2.596700 1.469645 1.577407 22 C 6.610486 6.175534 3.881139 2.615830 2.671773 23 C 8.506965 8.406141 6.082077 4.783638 4.869581 24 C 8.797188 8.378191 6.036929 4.829261 4.722814 25 C 10.196188 9.648146 7.316516 6.184667 5.963695 26 C 11.282605 10.874298 8.502593 7.331851 7.178100 27 C 12.574429 12.065763 9.706841 8.583067 8.356942 28 C 12.881136 12.164647 9.877674 8.846138 8.505316 29 C 11.952519 11.091954 8.886996 7.932127 7.519343 30 C 10.587421 9.787261 7.557188 6.560756 6.186738 31 C 14.280035 13.503278 11.239955 10.244111 9.867310 32 H 1.080342 3.137493 4.464012 4.873804 5.391325 33 H 3.152777 1.080350 2.872242 4.071866 4.445305 34 H 5.139287 5.500691 4.171241 2.766548 2.224070 35 H 7.322940 6.900694 6.326697 5.359369 3.801105 36 H 5.939246 4.878791 2.758460 2.181354 2.210612 37 H 9.279647 9.328817 7.022933 5.722135 5.843044 38 H 11.212276 10.992706 8.606804 7.386829 7.345788 39 H 13.428309 13.008370 10.626146 9.478597 9.293634 40 H 12.381323 11.369676 9.269054 8.414323 7.925194 41 H 9.910182 8.971872 6.838244 5.934359 5.486919 42 H 4.145062 2.665391 1.087002 2.177642 2.912360 43 H 3.902221 3.166253 1.093276 2.117297 3.553175 16 17 18 19 20 16 C 0.000000 17 C 1.346660 0.000000 18 C 2.416257 1.452908 0.000000 19 C 2.759172 2.369418 1.346196 0.000000 20 C 2.442324 2.733566 2.358339 1.332839 0.000000 21 C 2.635485 3.735101 4.064289 3.638604 2.650407 22 C 3.088014 4.138866 4.661307 4.591672 3.875000 23 C 4.715206 5.576052 6.322071 6.624721 6.134852 24 C 4.819559 5.566909 6.005802 6.185714 5.769657 25 C 6.074941 6.647106 6.898067 7.102256 6.835539 26 C 7.135968 7.688512 8.053368 8.374718 8.134225 27 C 8.344717 8.794382 9.025977 9.346783 9.197778 28 C 8.632102 8.989507 8.995580 9.219016 9.149181 29 C 7.789668 8.128040 7.987545 8.089425 8.025903 30 C 6.479980 6.918773 6.874198 6.949888 6.787013 31 C 9.998087 10.283646 10.206414 10.433985 10.432663 32 H 5.543580 6.153744 6.823569 6.424675 5.615433 33 H 5.554452 6.156334 6.029179 4.912664 3.902812 34 H 1.082972 2.110157 3.400579 3.841906 3.432843 35 H 3.304298 2.190106 1.088602 2.162571 3.331435 36 H 3.477677 4.391244 4.383178 3.706966 2.727424 37 H 5.537654 6.341913 7.177508 7.586245 7.140186 38 H 7.178127 7.799199 8.347968 8.739684 8.441165 39 H 9.201079 9.647604 9.951271 10.334229 10.189795 40 H 8.293676 8.548912 8.228682 8.242812 8.250290 41 H 5.943658 6.364606 6.171232 6.103672 5.933454 42 H 4.316158 5.255697 5.275070 4.260303 2.958862 43 H 4.670203 5.864280 6.283342 5.524380 4.197261 21 22 23 24 25 21 C 0.000000 22 C 1.477809 0.000000 23 C 3.889533 2.424077 0.000000 24 C 3.613873 2.216938 1.368246 0.000000 25 C 4.865925 3.587806 2.539924 1.475250 0.000000 26 C 6.101152 4.723495 3.020009 2.507296 1.401455 27 C 7.285894 5.975310 4.404133 3.778515 2.422142 28 C 7.450724 6.306098 5.207676 4.267471 2.792330 29 C 6.488175 5.517820 4.956024 3.765238 2.422332 30 C 5.126256 4.131457 3.775169 2.486089 1.400842 31 C 8.831464 7.726644 6.621418 5.705349 4.230219 32 H 6.296795 7.324950 9.051563 9.462622 10.891097 33 H 5.004564 6.456506 8.791180 8.601272 9.775497 34 H 2.957783 3.052898 4.255403 4.662144 6.005597 35 H 4.883451 5.288178 6.703838 6.300794 7.007825 36 H 1.085498 2.132805 4.487810 3.915164 4.949572 37 H 4.931417 3.482840 1.080114 2.213245 2.946268 38 H 6.298662 4.843801 2.717909 2.735246 2.162848 39 H 8.231389 6.870223 5.065006 4.654199 3.406318 40 H 6.949193 6.155189 5.899771 4.635228 3.406707 41 H 4.468651 3.733019 4.043786 2.677442 2.147430 42 H 2.751259 4.143419 6.476865 6.201864 7.348794 43 H 3.087830 4.117666 6.093485 6.142501 7.421972 26 27 28 29 30 26 C 0.000000 27 C 1.385595 0.000000 28 C 2.407507 1.400285 0.000000 29 C 2.790668 2.428283 1.399042 0.000000 30 C 2.416132 2.790949 2.407652 1.386812 0.000000 31 C 3.721471 2.455488 1.437889 2.455382 3.722430 32 H 11.914232 13.233554 13.614208 12.740508 11.365603 33 H 11.059947 12.181914 12.161259 11.014778 9.765477 34 H 6.920619 8.200796 8.660416 7.960812 6.634329 35 H 8.105620 8.962209 8.856333 7.872860 6.886952 36 H 6.274275 7.338301 7.316895 6.226697 4.934855 37 H 2.908592 4.244350 5.284194 5.315973 4.318056 38 H 1.084442 2.132724 3.385485 3.875046 3.404253 39 H 2.148859 1.084066 2.157000 3.409054 3.874992 40 H 3.874874 3.409209 2.155709 1.084229 2.150248 41 H 3.394604 3.874247 3.393373 2.147163 1.083357 42 H 8.617143 9.731865 9.749115 8.656873 7.387343 43 H 8.526662 9.742309 9.984735 9.069201 7.751912 31 32 33 34 35 31 C 0.000000 32 H 15.026523 0.000000 33 H 13.451485 4.169022 0.000000 34 H 10.056485 5.528232 6.131834 0.000000 35 H 9.980876 7.852584 7.020049 4.185999 0.000000 36 H 8.636006 6.862317 4.858090 3.968865 5.132490 37 H 6.626390 9.745925 9.768020 4.949972 7.501505 38 H 4.586135 11.769343 11.276249 6.801848 8.459725 39 H 2.674244 14.047042 13.163533 8.976531 9.867114 40 H 2.674141 13.214791 11.194613 8.584791 8.052892 41 H 4.599684 10.737654 8.878787 6.248337 6.228320 42 H 11.057696 5.194223 2.567896 4.800150 6.249240 43 H 11.347173 4.810072 3.514178 4.755884 7.300605 36 37 38 39 40 36 H 0.000000 37 H 5.560323 0.000000 38 H 6.628159 2.239882 0.000000 39 H 8.339802 4.694056 2.459241 0.000000 40 H 6.545372 6.339209 4.959223 4.302136 0.000000 41 H 4.125616 4.793719 4.296716 4.958304 2.482191 42 H 2.485512 7.482092 8.852477 10.703315 8.918941 43 H 3.242211 6.968813 8.564839 10.616778 9.502377 41 42 43 41 H 0.000000 42 H 6.563081 0.000000 43 H 7.114907 1.780004 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278443 0.0637790 0.0619137 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4706112774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.001402 -0.001022 0.000621 Rot= 1.000000 0.000020 -0.000010 -0.000059 Ang= 0.01 deg. B after Tr= 0.001553 -0.001152 0.000703 Rot= 1.000000 0.000023 -0.000012 -0.000066 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1931 30. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387506 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008193 -0.000011239 0.000050672 2 9 0.000014672 -0.000010576 0.000007863 3 9 -0.000000932 -0.000020768 0.000013898 4 8 0.000017844 0.000040540 -0.000081853 5 1 0.000000823 -0.000009327 0.000013908 6 7 0.000031777 0.000006967 -0.000041920 7 7 0.000000305 0.000002033 0.000017468 8 7 -0.000009017 -0.000027910 -0.000013651 9 7 0.000026835 -0.000039016 -0.000049501 10 7 0.000023686 -0.000010185 -0.000019965 11 6 -0.000023028 0.000001373 0.000065665 12 6 -0.000016664 -0.000001540 0.000037413 13 6 -0.000041419 0.000008312 -0.000037216 14 6 0.000022824 -0.000003849 0.000000826 15 6 0.000025513 -0.000028218 0.000035192 16 6 -0.000049246 0.000015445 -0.000023290 17 6 -0.000000802 -0.000000510 -0.000005648 18 6 0.000025679 -0.000015035 0.000007454 19 6 -0.000024357 0.000009364 -0.000011816 20 6 0.000013843 0.000032477 -0.000013074 21 6 0.000014644 0.000022147 0.000027167 22 6 -0.000034053 0.000029425 0.000033952 23 6 0.000014374 0.000012327 -0.000042863 24 6 -0.000016049 0.000000081 0.000019846 25 6 0.000015929 0.000008535 0.000006008 26 6 0.000011196 0.000026045 -0.000030802 27 6 0.000013407 0.000035835 0.000009557 28 6 0.000016225 -0.000012403 -0.000019631 29 6 -0.000016928 -0.000014574 0.000035234 30 6 -0.000004276 -0.000059911 -0.000024712 31 6 -0.000050323 0.000012655 0.000056671 32 1 0.000002864 0.000005672 -0.000017056 33 1 0.000008790 0.000020229 -0.000012515 34 1 -0.000003634 -0.000015400 -0.000014198 35 1 0.000013891 0.000007309 0.000007636 36 1 -0.000008698 0.000009825 0.000002301 37 1 0.000001098 0.000001487 0.000009184 38 1 -0.000008611 -0.000017522 -0.000001321 39 1 -0.000000447 0.000001627 0.000002993 40 1 -0.000004643 -0.000003749 0.000001822 41 1 -0.000003752 -0.000004710 -0.000010999 42 1 0.000000505 0.000019455 0.000007002 43 1 0.000008349 -0.000022724 0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081853 RMS 0.000023193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065004 RMS 0.000017122 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= 1.51D-07 DEPred=-2.80D-09 R=-5.38D+01 Trust test=-5.38D+01 RLast= 4.67D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00174 0.00247 0.00268 0.00491 Eigenvalues --- 0.00696 0.01049 0.01103 0.01207 0.01589 Eigenvalues --- 0.01678 0.01824 0.01834 0.01883 0.01963 Eigenvalues --- 0.02056 0.02081 0.02102 0.02117 0.02148 Eigenvalues --- 0.02165 0.02185 0.02205 0.02226 0.02232 Eigenvalues --- 0.02329 0.02461 0.02519 0.02664 0.02824 Eigenvalues --- 0.03288 0.03449 0.03869 0.04806 0.05087 Eigenvalues --- 0.05425 0.05603 0.06198 0.06313 0.06845 Eigenvalues --- 0.07206 0.07932 0.08698 0.09616 0.10807 Eigenvalues --- 0.11324 0.12442 0.13524 0.13705 0.14785 Eigenvalues --- 0.14908 0.15144 0.15733 0.15839 0.15966 Eigenvalues --- 0.16014 0.16368 0.17087 0.17931 0.19370 Eigenvalues --- 0.20706 0.21665 0.21913 0.22134 0.22641 Eigenvalues --- 0.23174 0.23312 0.23626 0.23873 0.24167 Eigenvalues --- 0.24559 0.25090 0.25341 0.26329 0.27600 Eigenvalues --- 0.28476 0.29407 0.29602 0.31042 0.31612 Eigenvalues --- 0.32269 0.33294 0.33705 0.34250 0.34390 Eigenvalues --- 0.34770 0.34860 0.35202 0.35362 0.35417 Eigenvalues --- 0.35452 0.35476 0.35657 0.35723 0.35892 Eigenvalues --- 0.36195 0.36481 0.37126 0.38554 0.41597 Eigenvalues --- 0.42329 0.42817 0.43287 0.45654 0.45814 Eigenvalues --- 0.46115 0.47171 0.47612 0.48201 0.48707 Eigenvalues --- 0.49275 0.50857 0.51356 0.51932 0.52526 Eigenvalues --- 0.53419 0.54869 0.55737 0.59401 0.59789 Eigenvalues --- 0.63112 0.67147 1.29010 Eigenvalue 1 is 1.64D-08 Eigenvector: D87 D88 D85 D86 D92 1 -0.50153 -0.49528 -0.48161 -0.47536 -0.06453 D78 D83 D76 D90 D80 1 0.06070 -0.06048 0.05955 -0.05831 0.05590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.01958693D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06727 0.93273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00134822 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29507 0.00001 0.00005 0.00000 0.00006 3.29513 R2 3.23912 -0.00002 -0.00008 -0.00001 -0.00008 3.23904 R3 2.53576 -0.00001 -0.00002 -0.00000 -0.00002 2.53573 R4 2.54985 -0.00001 -0.00003 0.00000 -0.00003 2.54982 R5 1.84805 -0.00001 -0.00001 0.00000 -0.00001 1.84804 R6 2.60632 -0.00003 -0.00005 0.00000 -0.00004 2.60627 R7 2.56105 0.00002 0.00004 0.00000 0.00004 2.56109 R8 2.49868 0.00001 0.00005 0.00000 0.00006 2.49874 R9 2.55188 -0.00002 -0.00004 -0.00000 -0.00004 2.55184 R10 2.49606 -0.00002 -0.00005 -0.00000 -0.00005 2.49601 R11 2.53401 0.00000 -0.00001 -0.00000 -0.00001 2.53399 R12 2.74951 -0.00004 -0.00004 -0.00000 -0.00004 2.74946 R13 2.45756 -0.00005 -0.00009 -0.00001 -0.00009 2.45747 R14 2.60380 0.00001 0.00002 0.00001 0.00003 2.60383 R15 2.18840 -0.00003 -0.00002 -0.00000 -0.00002 2.18838 R16 2.04155 0.00001 0.00002 0.00000 0.00003 2.04158 R17 2.04157 0.00002 0.00004 0.00000 0.00004 2.04161 R18 2.86582 -0.00004 -0.00007 -0.00000 -0.00008 2.86575 R19 2.05414 0.00002 0.00003 0.00000 0.00003 2.05417 R20 2.06599 0.00002 0.00007 0.00000 0.00007 2.06606 R21 2.95015 -0.00003 -0.00012 -0.00001 -0.00014 2.95001 R22 2.77723 0.00005 0.00011 0.00001 0.00012 2.77735 R23 2.79935 0.00003 0.00013 0.00001 0.00014 2.79949 R24 2.78110 0.00000 0.00008 0.00001 0.00010 2.78119 R25 2.98087 0.00001 -0.00008 -0.00000 -0.00009 2.98078 R26 2.54482 -0.00003 -0.00005 -0.00000 -0.00005 2.54477 R27 2.04652 0.00002 0.00004 0.00000 0.00005 2.04657 R28 2.74560 0.00001 0.00002 -0.00000 0.00002 2.74562 R29 2.54394 -0.00002 -0.00005 -0.00001 -0.00005 2.54389 R30 2.05716 -0.00000 -0.00001 -0.00000 -0.00001 2.05715 R31 2.51870 -0.00000 -0.00003 0.00000 -0.00003 2.51868 R32 2.79265 0.00004 0.00005 -0.00000 0.00005 2.79271 R33 2.05129 0.00000 0.00001 0.00000 0.00001 2.05130 R34 2.58561 -0.00002 -0.00003 -0.00000 -0.00003 2.58558 R35 2.04112 0.00000 0.00001 0.00000 0.00001 2.04113 R36 2.78782 0.00000 -0.00002 0.00000 -0.00002 2.78780 R37 2.64837 -0.00002 -0.00004 0.00000 -0.00004 2.64833 R38 2.64721 -0.00005 -0.00010 -0.00000 -0.00010 2.64711 R39 2.61840 0.00003 0.00006 0.00000 0.00006 2.61845 R40 2.04930 0.00002 0.00005 0.00001 0.00005 2.04935 R41 2.64615 -0.00003 -0.00005 -0.00001 -0.00006 2.64609 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64381 -0.00002 -0.00004 -0.00001 -0.00005 2.64376 R44 2.71722 0.00004 0.00011 -0.00000 0.00011 2.71733 R45 2.62069 0.00004 0.00007 0.00001 0.00008 2.62077 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04725 0.00000 0.00002 0.00000 0.00002 2.04727 A1 1.55368 0.00001 -0.00001 0.00000 -0.00001 1.55367 A2 1.87019 0.00002 0.00011 0.00000 0.00011 1.87030 A3 1.79484 -0.00002 -0.00005 0.00000 -0.00005 1.79478 A4 1.79502 -0.00001 -0.00002 0.00001 -0.00001 1.79501 A5 1.91217 0.00002 0.00003 -0.00000 0.00003 1.91220 A6 2.09754 -0.00004 -0.00007 -0.00000 -0.00007 2.09747 A7 2.27346 0.00002 0.00004 0.00000 0.00004 2.27349 A8 1.94951 0.00003 0.00005 0.00000 0.00005 1.94956 A9 1.99853 0.00002 0.00005 -0.00001 0.00004 1.99857 A10 2.15978 -0.00002 -0.00014 -0.00000 -0.00015 2.15963 A11 2.12488 0.00000 0.00010 0.00001 0.00011 2.12498 A12 1.92420 -0.00001 -0.00001 -0.00000 -0.00001 1.92419 A13 2.21712 -0.00001 -0.00014 -0.00001 -0.00015 2.21697 A14 2.14186 0.00002 0.00015 0.00001 0.00016 2.14202 A15 1.92406 -0.00004 -0.00002 -0.00000 -0.00002 1.92404 A16 1.88814 0.00002 0.00008 0.00001 0.00008 1.88822 A17 1.90428 0.00000 -0.00010 -0.00000 -0.00011 1.90418 A18 1.96317 0.00001 0.00004 0.00000 0.00004 1.96321 A19 1.87329 0.00001 -0.00006 -0.00000 -0.00006 1.87323 A20 1.91033 -0.00000 0.00006 0.00000 0.00006 1.91039 A21 1.97959 -0.00003 -0.00008 -0.00001 -0.00009 1.97950 A22 2.00579 0.00002 -0.00010 -0.00001 -0.00011 2.00568 A23 2.00192 0.00004 0.00013 0.00000 0.00014 2.00206 A24 2.11725 -0.00000 0.00007 0.00000 0.00007 2.11731 A25 2.10854 -0.00000 0.00006 0.00001 0.00007 2.10861 A26 2.03184 0.00002 0.00000 0.00000 0.00000 2.03184 A27 2.14743 -0.00003 -0.00012 -0.00000 -0.00012 2.14730 A28 1.94768 0.00001 -0.00003 -0.00001 -0.00004 1.94764 A29 2.07632 0.00002 0.00015 0.00003 0.00018 2.07650 A30 2.10665 -0.00003 -0.00001 -0.00002 -0.00004 2.10662 A31 2.10009 -0.00001 -0.00001 0.00000 -0.00001 2.10008 A32 2.08541 0.00001 0.00000 0.00000 0.00000 2.08542 A33 2.09758 0.00000 0.00001 -0.00000 0.00001 2.09759 A34 2.10970 -0.00002 -0.00006 -0.00001 -0.00007 2.10963 A35 2.07411 0.00002 0.00013 0.00001 0.00014 2.07425 A36 2.08184 -0.00000 -0.00007 -0.00000 -0.00007 2.08177 A37 2.01781 0.00002 0.00001 0.00000 0.00001 2.01782 A38 2.06505 0.00000 0.00012 0.00001 0.00013 2.06518 A39 2.18095 -0.00002 -0.00015 -0.00001 -0.00016 2.18079 A40 2.15295 -0.00001 0.00001 0.00000 0.00001 2.15296 A41 2.06065 -0.00003 -0.00008 -0.00000 -0.00008 2.06056 A42 2.12868 0.00003 0.00014 0.00001 0.00015 2.12883 A43 2.08538 -0.00000 -0.00006 -0.00001 -0.00006 2.08531 A44 2.18373 0.00004 0.00012 0.00001 0.00013 2.18386 A45 2.03208 -0.00001 0.00001 0.00000 0.00001 2.03210 A46 2.12820 0.00003 0.00007 0.00002 0.00009 2.12829 A47 1.93514 -0.00001 -0.00011 -0.00001 -0.00012 1.93502 A48 1.94966 -0.00003 -0.00006 -0.00001 -0.00007 1.94958 A49 1.99288 -0.00002 -0.00003 -0.00000 -0.00003 1.99285 A50 2.19228 0.00007 0.00009 0.00001 0.00010 2.19237 A51 2.09796 -0.00005 -0.00007 -0.00001 -0.00007 2.09789 A52 1.93210 0.00000 0.00005 0.00000 0.00005 1.93215 A53 2.09978 0.00001 0.00011 0.00001 0.00013 2.09990 A54 2.25130 -0.00001 -0.00016 -0.00001 -0.00017 2.25113 A55 1.99655 -0.00002 -0.00006 -0.00000 -0.00006 1.99649 A56 2.07834 0.00000 0.00003 0.00000 0.00003 2.07837 A57 2.20829 0.00001 0.00003 0.00000 0.00003 2.20832 A58 2.11649 0.00003 0.00010 0.00001 0.00011 2.11660 A59 2.08752 -0.00001 -0.00004 -0.00000 -0.00005 2.08747 A60 2.07918 -0.00002 -0.00005 -0.00001 -0.00006 2.07912 A61 2.10662 0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10126 0.00000 0.00004 0.00000 0.00004 2.10130 A63 2.07530 -0.00001 -0.00004 -0.00000 -0.00004 2.07525 A64 2.08703 0.00002 0.00007 0.00001 0.00008 2.08710 A65 2.10227 -0.00000 -0.00002 -0.00000 -0.00002 2.10225 A66 2.09388 -0.00001 -0.00005 -0.00000 -0.00005 2.09383 A67 2.10012 -0.00003 -0.00008 -0.00001 -0.00009 2.10003 A68 2.09085 0.00001 0.00004 0.00000 0.00004 2.09089 A69 2.09221 0.00002 0.00005 0.00000 0.00005 2.09226 A70 2.08727 0.00001 0.00002 0.00000 0.00002 2.08729 A71 2.09338 -0.00001 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00002 -0.00001 -0.00002 2.10251 A73 2.10614 0.00001 0.00005 0.00000 0.00006 2.10620 A74 2.07842 -0.00002 -0.00007 -0.00001 -0.00008 2.07835 A75 2.09862 0.00000 0.00001 0.00001 0.00002 2.09864 A76 3.14145 0.00002 0.00024 0.00000 0.00024 3.14169 A77 3.14121 0.00003 0.00039 0.00003 0.00042 3.14164 D1 0.00844 0.00001 0.00012 0.00001 0.00013 0.00857 D2 3.13790 -0.00000 -0.00027 -0.00003 -0.00030 3.13760 D3 -0.00888 -0.00000 -0.00007 -0.00000 -0.00007 -0.00895 D4 3.13228 0.00000 -0.00012 -0.00000 -0.00012 3.13216 D5 -0.89893 0.00001 0.00062 0.00002 0.00064 -0.89829 D6 1.64345 -0.00001 0.00047 0.00000 0.00048 1.64393 D7 2.86300 0.00001 0.00045 0.00000 0.00045 2.86346 D8 -0.00658 -0.00001 -0.00013 -0.00001 -0.00014 -0.00672 D9 3.13462 -0.00000 -0.00003 -0.00000 -0.00004 3.13458 D10 0.00537 0.00001 0.00011 0.00001 0.00012 0.00549 D11 -3.13151 0.00000 0.00006 0.00001 0.00007 -3.13144 D12 -0.00130 0.00000 -0.00002 -0.00000 -0.00002 -0.00131 D13 3.13354 -0.00000 0.00015 0.00002 0.00017 3.13371 D14 0.00497 0.00001 0.00009 0.00001 0.00010 0.00507 D15 -3.13623 -0.00000 -0.00000 0.00000 -0.00000 -3.13623 D16 -0.00274 -0.00001 -0.00006 -0.00001 -0.00007 -0.00281 D17 3.13438 -0.00000 -0.00002 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-0.00019 0.00001 -0.00018 0.06117 D54 3.06618 -0.00000 -0.00016 -0.00000 -0.00016 3.06601 D55 -2.48527 0.00000 0.00007 0.00002 0.00009 -2.48518 D56 0.51955 0.00001 0.00010 0.00001 0.00011 0.51966 D57 1.22845 -0.00000 -0.00015 0.00001 -0.00014 1.22831 D58 -2.04991 -0.00000 -0.00011 -0.00000 -0.00012 -2.05003 D59 -0.20662 -0.00001 -0.00015 -0.00002 -0.00017 -0.20680 D60 -2.55868 0.00000 0.00000 -0.00001 -0.00001 -2.55869 D61 2.32188 -0.00001 0.00002 -0.00002 -0.00000 2.32188 D62 -0.03017 0.00000 0.00017 -0.00001 0.00016 -0.03001 D63 3.13381 0.00001 0.00007 0.00001 0.00008 3.13389 D64 -0.21024 0.00001 0.00012 -0.00000 0.00012 -0.21012 D65 -0.02320 0.00001 0.00026 0.00002 0.00028 -0.02292 D66 2.91594 0.00001 0.00032 0.00001 0.00033 2.91626 D67 -2.83433 0.00000 0.00029 0.00001 0.00030 -2.83403 D68 0.50697 0.00000 0.00040 0.00002 0.00042 0.50738 D69 0.50557 0.00001 0.00026 0.00002 0.00028 0.50585 D70 -2.43632 0.00001 0.00037 0.00003 0.00040 -2.43593 D71 -0.26963 -0.00001 -0.00046 -0.00002 -0.00048 -0.27011 D72 2.65723 -0.00000 -0.00054 -0.00003 -0.00057 2.65667 D73 2.74707 0.00000 0.00028 -0.00001 0.00028 2.74734 D74 -0.25223 0.00000 0.00027 0.00001 0.00027 -0.25196 D75 -0.11240 0.00001 0.00066 -0.00007 0.00059 -0.11181 D76 3.01638 -0.00000 0.00025 -0.00011 0.00014 3.01652 D77 1.20720 0.00001 0.00069 -0.00006 0.00063 1.20783 D78 -1.94720 0.00000 0.00027 -0.00010 0.00018 -1.94702 D79 -2.72967 0.00000 0.00052 -0.00007 0.00044 -2.72922 D80 0.39912 -0.00001 0.00010 -0.00011 -0.00001 0.39911 D81 0.00798 0.00000 0.00002 -0.00001 0.00001 0.00799 D82 -3.13929 0.00000 -0.00003 -0.00001 -0.00004 -3.13933 D83 -3.13313 -0.00000 0.00006 -0.00000 0.00006 -3.13307 D84 0.00279 -0.00000 0.00002 -0.00001 0.00001 0.00280 D85 -3.06641 -0.00000 0.00170 0.00006 0.00176 -3.06465 D86 0.07637 0.00000 0.00183 0.00008 0.00191 0.07828 D87 0.08109 -0.00000 0.00174 0.00007 0.00181 0.08290 D88 -3.05931 0.00000 0.00187 0.00009 0.00196 -3.05735 D89 -3.13574 -0.00000 0.00005 0.00001 0.00005 -3.13569 D90 0.01102 0.00000 0.00019 0.00001 0.00020 0.01122 D91 0.00467 -0.00000 -0.00008 -0.00001 -0.00009 0.00457 D92 -3.13176 -0.00000 0.00006 -0.00001 0.00005 -3.13171 D93 3.13684 -0.00000 -0.00009 -0.00001 -0.00011 3.13674 D94 -0.00382 0.00000 0.00003 0.00000 0.00003 -0.00379 D95 -0.00358 0.00000 0.00003 0.00001 0.00004 -0.00355 D96 3.13894 0.00001 0.00015 0.00002 0.00017 3.13912 D97 -0.00240 0.00000 0.00006 0.00001 0.00007 -0.00233 D98 -3.14146 0.00000 0.00007 0.00000 0.00008 -3.14138 D99 3.13410 0.00000 -0.00008 0.00001 -0.00007 3.13403 D100 -0.00496 0.00000 -0.00007 0.00000 -0.00007 -0.00502 D101 -0.00099 -0.00000 0.00001 -0.00000 0.00000 -0.00098 D102 -3.14113 -0.00000 0.00005 -0.00001 0.00004 -3.14109 D103 3.13808 0.00000 -0.00000 0.00000 0.00000 3.13808 D104 -0.00206 0.00000 0.00004 0.00000 0.00004 -0.00202 D105 0.00205 -0.00000 -0.00006 -0.00000 -0.00006 0.00199 D106 -3.14061 -0.00000 -0.00011 -0.00001 -0.00012 -3.14073 D107 -3.14099 -0.00000 -0.00010 -0.00000 -0.00010 -3.14109 D108 -0.00047 -0.00000 -0.00015 -0.00001 -0.00016 -0.00063 D109 0.00026 0.00000 0.00004 0.00000 0.00004 0.00030 D110 3.14091 -0.00000 -0.00009 -0.00001 -0.00010 3.14081 D111 -3.14026 0.00000 0.00009 0.00001 0.00010 -3.14015 D112 0.00039 -0.00000 -0.00003 -0.00000 -0.00003 0.00036 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007613 0.000006 NO RMS Displacement 0.001348 0.000004 NO Predicted change in Energy=-1.510406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649294 5.299979 7.297961 2 9 0 -1.111967 7.919119 3.843880 3 9 0 3.888078 9.620467 3.884613 4 8 0 3.115795 5.624275 4.903863 5 1 0 3.257093 5.387581 3.965578 6 7 0 5.254097 7.458822 0.949425 7 7 0 4.347794 6.054527 2.457118 8 7 0 4.950355 7.089321 3.081325 9 7 0 2.054753 7.542573 8.479403 10 7 0 -0.391126 9.414526 15.446021 11 6 0 4.553203 6.322026 1.180071 12 6 0 5.482230 7.915773 2.169082 13 6 0 4.939606 7.173810 4.533783 14 6 0 3.540208 6.926805 5.063321 15 6 0 2.419428 8.004982 4.927826 16 6 0 1.063705 7.508274 4.596281 17 6 0 0.116945 8.358551 4.155718 18 6 0 0.344914 9.789924 4.256573 19 6 0 1.632398 10.179349 4.202701 20 6 0 2.658114 9.344016 4.365643 21 6 0 3.076224 7.577510 6.296751 22 6 0 2.297365 6.917384 7.365216 23 6 0 1.011227 5.521782 8.873256 24 6 0 1.324754 6.764752 9.351565 25 6 0 0.953788 7.318423 10.667681 26 6 0 0.291964 6.537704 11.625015 27 6 0 -0.057127 7.071914 12.854941 28 6 0 0.257857 8.405314 13.143967 29 6 0 0.921848 9.195002 12.199107 30 6 0 1.265279 8.650049 10.970918 31 6 0 -0.101667 8.964282 14.419110 32 1 0 4.184389 5.675253 0.397237 33 1 0 6.010580 8.819240 2.437030 34 1 0 0.834909 6.457488 4.724277 35 1 0 -0.486967 10.425719 4.554532 36 1 0 3.703396 8.371731 6.689410 37 1 0 0.448285 4.732560 9.349578 38 1 0 0.049000 5.501778 11.415487 39 1 0 -0.568836 6.464252 13.592573 40 1 0 1.163433 10.226508 12.429710 41 1 0 1.778969 9.252240 10.231208 42 1 0 5.326247 8.148650 4.819804 43 1 0 5.585166 6.391769 4.942440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139566 0.000000 3 F 5.943881 5.281732 0.000000 4 O 2.826216 4.925834 4.195813 0.000000 5 H 3.701009 5.050958 4.280423 0.977940 0.000000 6 N 7.613089 7.008318 3.892820 4.855459 4.168362 7 N 5.593301 5.933701 3.868463 2.772995 1.977346 8 N 5.646129 6.166182 2.860140 2.972140 2.558312 9 N 2.566988 5.626542 5.365708 4.194063 5.144339 10 N 9.353271 11.720305 12.329646 11.738892 12.701431 11 C 6.848785 6.460707 4.317018 4.052114 3.211252 12 C 6.916587 6.803557 2.896609 4.281355 3.817117 13 C 4.688078 6.136203 2.741033 2.421633 2.518794 14 C 3.348991 4.910647 2.960773 1.379181 1.911649 15 C 3.678001 3.695005 2.419715 2.480578 2.911767 16 C 3.538157 2.338471 3.597904 2.802701 3.115458 17 C 4.645067 1.341853 3.985897 4.126631 4.327048 18 C 5.577729 2.406809 3.566662 5.044740 5.286406 19 C 5.778337 3.573364 2.345554 4.841570 5.065264 20 C 5.096120 4.063997 1.349307 3.786242 4.021468 21 C 2.868048 4.865615 3.263616 2.399339 3.203571 22 C 1.743708 5.002682 4.685256 2.898312 3.849534 23 C 1.714024 5.962365 7.068384 4.493972 5.398817 24 C 2.543260 6.132273 6.679319 4.928546 5.885524 25 C 3.989092 7.154889 7.740768 6.384826 7.345172 26 C 4.700819 8.026543 9.074651 7.347262 8.293476 27 C 6.077141 9.112061 10.125540 8.682323 9.635445 28 C 6.764243 9.412993 10.019518 9.154305 10.116568 29 C 6.302508 8.693336 8.838006 8.413327 9.367006 30 C 4.986085 7.548525 7.618170 7.027722 7.980339 31 C 8.197788 10.674669 11.283806 10.585255 11.547743 32 H 7.361218 6.705644 5.273926 4.631864 3.698065 33 H 7.418535 7.315744 2.691184 4.967177 4.657728 34 H 2.937159 2.588781 4.475635 2.434941 2.754506 35 H 6.193805 2.679308 4.498694 6.012969 6.304577 36 H 3.745041 5.611561 3.075766 3.328959 4.064923 37 H 2.444078 6.549905 8.098745 5.260717 6.107857 38 H 4.422180 8.032472 9.402988 7.198714 8.112092 39 H 6.774789 9.871608 11.138684 9.475006 10.415180 40 H 7.130329 9.177035 8.989420 9.034967 9.971968 41 H 4.923527 7.136714 6.698001 6.582541 7.508566 42 H 5.270311 6.515805 2.260344 3.356432 3.554519 43 H 4.715037 6.956380 3.797841 2.586181 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181894 6.613640 6.142410 0.000000 10 N 15.679434 14.228793 13.668347 7.617106 0.000000 11 C 1.355269 1.320832 2.088358 7.811033 15.411920 12 C 1.322276 2.198668 1.340932 7.190760 14.595194 13 C 3.609399 2.432195 1.454953 4.901661 12.349674 14 C 4.488273 2.864499 2.437875 3.775628 11.377373 15 C 4.915416 3.691513 3.263984 3.600071 10.978090 16 C 5.555303 4.180268 4.192453 4.007741 11.111579 17 C 6.122104 5.108214 5.111469 4.807824 11.350955 18 C 6.361709 5.763183 5.466676 5.080003 11.219912 19 C 5.576897 5.237804 4.670610 5.041939 11.449535 20 C 4.686538 4.161517 3.462296 4.531253 11.492502 21 C 5.775042 4.321938 3.753619 2.410103 9.955215 22 C 7.085040 5.388711 5.041789 1.300437 8.874859 23 C 9.194627 7.251436 7.177769 2.308173 7.766679 24 C 9.301475 7.561520 7.250258 1.377886 6.863523 25 C 10.628117 8.973854 8.577752 2.459863 5.388411 26 C 11.808449 10.036611 9.746770 3.743269 4.831439 27 C 13.042243 11.338127 10.981746 4.881279 3.509001 28 C 13.212310 11.681718 11.180704 5.072605 2.595985 29 C 12.179411 10.793796 10.188067 4.224948 3.509209 30 C 10.851729 9.419311 8.846544 2.838560 4.832665 31 C 14.573367 13.090211 12.553237 6.476999 1.158039 32 H 2.151814 2.100871 3.128997 8.564090 16.167356 33 H 2.153131 3.226282 2.128805 7.334079 14.511032 34 H 5.897576 4.200327 4.476092 4.094679 11.189416 35 H 7.399939 6.846998 6.547241 5.493403 10.938749 36 H 6.015439 4.867954 4.027128 2.570915 9.722694 37 H 10.054398 8.028685 8.069322 3.351734 7.732531 38 H 11.851646 9.951760 9.798052 4.099814 5.634582 39 H 13.955104 12.179470 11.888588 5.847265 3.488691 40 H 12.497622 11.269346 10.562908 4.858280 3.489141 41 H 10.071960 8.789807 8.115217 2.463299 5.650657 42 H 3.932036 3.305300 2.070213 4.945975 12.132901 43 H 4.146369 2.796720 2.086459 5.128184 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537077 0.000000 14 C 4.058515 3.622999 1.516488 0.000000 15 C 4.629363 4.123030 2.682800 1.561080 0.000000 16 C 5.025363 5.057738 3.890808 2.586368 1.481427 17 C 5.716843 5.738384 4.980422 3.819995 2.454096 18 C 6.261060 5.853381 5.294534 4.365569 2.817837 19 C 5.704939 4.907197 4.481128 3.867744 2.423447 20 C 4.782432 3.852323 3.153296 2.666036 1.471744 21 C 5.471573 4.789669 2.596771 1.469710 1.577361 22 C 6.610542 6.175755 3.881263 2.616002 2.671823 23 C 8.507119 8.406366 6.082136 4.783873 4.869880 24 C 8.797284 8.378396 6.037011 4.829445 4.722918 25 C 10.196241 9.648305 7.316581 6.184803 5.963674 26 C 11.282798 10.874401 8.502399 7.332007 7.178534 27 C 12.574580 12.065825 9.706667 8.583194 8.357218 28 C 12.881184 12.164778 9.877785 8.846280 8.505154 29 C 11.952400 11.092110 8.887338 7.932210 7.518671 30 C 10.587296 9.787449 7.557557 6.560837 6.186044 31 C 14.280108 13.503424 11.240102 10.244284 9.867150 32 H 1.080355 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872420 4.072032 4.445610 34 H 5.138624 5.500291 4.171084 2.766559 2.224155 35 H 7.323291 6.900834 6.326377 5.359049 3.800848 36 H 5.939383 4.879089 2.758615 2.181423 2.210488 37 H 9.279957 9.329146 7.023073 5.722474 5.843462 38 H 11.212689 10.992878 8.606484 7.387100 7.346748 39 H 13.428541 13.008399 10.625822 9.478731 9.294160 40 H 12.381029 11.369784 9.269526 8.414320 7.924075 41 H 9.909875 8.972077 6.838871 5.934364 5.485591 42 H 4.145095 2.665500 1.087020 2.177646 2.912371 43 H 3.901952 3.166180 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759159 2.369411 1.346168 0.000000 20 C 2.442392 2.733632 2.358309 1.332826 0.000000 21 C 2.635644 3.735154 4.064130 3.638577 2.650384 22 C 3.088376 4.139091 4.661246 4.591743 3.875064 23 C 4.716081 5.576931 6.322561 6.625169 6.135167 24 C 4.820134 5.567389 6.005889 6.185865 5.769737 25 C 6.075362 6.647393 6.897924 7.102210 6.835454 26 C 7.137275 7.690027 8.054420 8.375506 8.134650 27 C 8.345785 8.795579 9.026691 9.347294 9.197997 28 C 8.632324 8.989476 8.995027 9.218612 9.148845 29 C 7.788975 8.126723 7.985651 8.088036 8.024959 30 C 6.479219 6.917413 6.872323 6.948547 6.786106 31 C 9.998300 10.283575 10.205796 10.433522 10.432295 32 H 5.543519 6.153890 6.823969 6.425036 5.615833 33 H 5.554509 6.156383 6.029322 4.912837 3.903072 34 H 1.082996 2.110159 3.400584 3.841910 3.432890 35 H 3.304211 2.190193 1.088596 2.162450 3.331260 36 H 3.477745 4.391172 4.382849 3.706782 2.727241 37 H 5.538697 6.343011 7.178184 7.586830 7.140622 38 H 7.180336 7.801924 8.350198 8.741344 8.442189 39 H 9.202632 9.649503 9.952685 10.335235 10.190313 40 H 8.292246 8.546540 8.225615 8.240499 8.248759 41 H 5.941837 6.361807 6.167810 6.101141 5.931793 42 H 4.316168 5.255653 5.274911 4.260173 2.958732 43 H 4.670120 5.864179 6.283161 5.524251 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865891 3.587800 2.539917 1.475238 0.000000 26 C 6.101123 4.723524 3.020202 2.507346 1.401435 27 C 7.285834 5.975332 4.404328 3.778569 2.422152 28 C 7.450693 6.306148 5.207812 4.267555 2.792427 29 C 6.488098 5.517798 4.955988 3.765228 2.422361 30 C 5.126179 4.131395 3.775022 2.485998 1.400788 31 C 8.831469 7.726744 6.621619 5.705490 4.230373 32 H 6.296893 7.325058 9.051817 9.462796 10.891226 33 H 5.004976 6.456937 8.791573 8.601667 9.775848 34 H 2.958143 3.053660 4.256837 4.663277 6.006612 35 H 4.883027 5.287804 6.704070 6.300519 7.007257 36 H 1.085502 2.132783 4.487668 3.915021 4.949388 37 H 4.931487 3.482851 1.080120 2.213144 2.946119 38 H 6.298746 4.843943 2.718312 2.735402 2.162881 39 H 8.231332 6.870256 5.065255 4.654260 3.406316 40 H 6.949039 6.155096 5.899659 4.635165 3.406707 41 H 4.468506 3.732854 4.043486 2.677252 2.147343 42 H 2.751396 4.143581 6.476905 6.201933 7.348833 43 H 3.087868 4.117736 6.093366 6.142525 7.422044 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914604 13.233876 13.614331 12.740366 11.365445 33 H 11.060156 12.182080 12.161565 11.015195 9.765949 34 H 6.922529 8.202496 8.661305 7.960817 6.634234 35 H 8.106486 8.962676 8.855235 7.870130 6.884285 36 H 6.273892 7.337904 7.316705 6.226680 4.934895 37 H 2.908711 4.244477 5.284201 5.315775 4.317748 38 H 1.084471 2.132748 3.385526 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616847 9.731572 9.749161 8.657233 7.387765 43 H 8.526201 9.741957 9.984970 9.069943 7.752665 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451797 4.168978 0.000000 34 H 10.057384 5.527583 6.131634 0.000000 35 H 9.979686 7.853126 7.020164 4.186051 0.000000 36 H 8.635849 6.862491 4.858610 3.969167 5.131833 37 H 6.626467 9.746361 9.768490 4.951593 7.501948 38 H 4.586216 11.770019 11.276466 6.804655 8.461983 39 H 2.674240 14.047510 13.163618 8.978709 9.868440 40 H 2.674211 13.214404 11.195039 8.584121 8.048722 41 H 4.599807 10.737219 8.879372 6.247254 6.223839 42 H 11.057765 5.194288 2.568193 4.800132 6.248909 43 H 11.347474 4.809827 3.514352 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627748 2.240336 0.000000 39 H 8.339311 4.694284 2.459224 0.000000 40 H 6.545430 6.338936 4.959201 4.302044 0.000000 41 H 4.125900 4.793277 4.296658 4.958209 2.482235 42 H 2.485726 7.482182 8.852022 10.702835 8.919483 43 H 3.242409 6.968744 8.563968 10.616110 9.503481 41 42 43 41 H 0.000000 42 H 6.563870 0.000000 43 H 7.116214 1.780087 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637801 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418438981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.001602 0.001168 -0.000720 Rot= 1.000000 -0.000023 0.000011 0.000067 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2680 2483. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2149 415. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000000174 -0.000000965 2 9 0.000000418 0.000001502 -0.000000147 3 9 0.000000434 0.000001422 0.000000990 4 8 0.000000205 0.000001198 -0.000000966 5 1 0.000000149 0.000001193 -0.000000988 6 7 0.000000285 0.000002542 0.000000577 7 7 0.000000264 0.000001874 -0.000000472 8 7 0.000000339 0.000001511 0.000000306 9 7 -0.000000461 -0.000000702 0.000000071 10 7 -0.000000651 -0.000003562 0.000000631 11 6 0.000000355 0.000002312 -0.000000525 12 6 0.000000603 0.000002061 0.000000045 13 6 0.000000277 0.000000915 -0.000000024 14 6 -0.000000133 0.000000668 0.000000109 15 6 0.000000152 0.000001023 -0.000000436 16 6 -0.000000031 0.000000991 -0.000000108 17 6 0.000000091 0.000001058 0.000000528 18 6 0.000000710 0.000001046 0.000001023 19 6 0.000000088 0.000001817 0.000000919 20 6 -0.000000208 0.000000389 0.000000967 21 6 0.000000646 0.000000259 0.000000302 22 6 -0.000000231 -0.000000384 -0.000000410 23 6 -0.000000339 -0.000000786 -0.000001060 24 6 -0.000000039 -0.000000969 -0.000000383 25 6 -0.000000322 -0.000001672 -0.000000201 26 6 -0.000000430 -0.000002030 -0.000000465 27 6 -0.000000499 -0.000002533 -0.000000594 28 6 -0.000000417 -0.000002518 0.000000249 29 6 -0.000000394 -0.000002342 0.000000406 30 6 -0.000000298 -0.000001630 0.000000529 31 6 -0.000000438 -0.000003384 0.000000431 32 1 0.000000477 0.000002773 -0.000000734 33 1 0.000000343 0.000001850 0.000000781 34 1 0.000000184 0.000000933 -0.000000583 35 1 0.000000141 0.000001158 0.000000824 36 1 0.000000039 0.000000096 0.000000447 37 1 -0.000000269 -0.000001070 -0.000001399 38 1 -0.000000293 -0.000001799 -0.000001038 39 1 -0.000000547 -0.000002839 -0.000000630 40 1 -0.000000347 -0.000002384 0.000001100 41 1 -0.000000162 -0.000001442 0.000000666 42 1 0.000000206 0.000000941 0.000000540 43 1 0.000000103 0.000000685 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000099 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 197 DE= -1.51D-07 DEPred=-1.51D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00020 0.00218 0.00269 0.00385 Eigenvalues --- 0.00648 0.00939 0.01061 0.01187 0.01594 Eigenvalues --- 0.01673 0.01730 0.01824 0.01875 0.01968 Eigenvalues --- 0.02036 0.02044 0.02091 0.02124 0.02142 Eigenvalues --- 0.02154 0.02165 0.02202 0.02215 0.02225 Eigenvalues --- 0.02320 0.02462 0.02536 0.02742 0.02789 Eigenvalues --- 0.03125 0.03295 0.03838 0.04471 0.04989 Eigenvalues --- 0.05390 0.05551 0.05807 0.06321 0.06883 Eigenvalues --- 0.07206 0.08025 0.08665 0.09563 0.10908 Eigenvalues --- 0.11616 0.12608 0.13114 0.13741 0.14363 Eigenvalues --- 0.14625 0.15026 0.15785 0.15817 0.15964 Eigenvalues --- 0.15979 0.16272 0.17124 0.17807 0.19448 Eigenvalues --- 0.20459 0.21062 0.21716 0.22203 0.22660 Eigenvalues --- 0.22936 0.23431 0.23683 0.23889 0.24187 Eigenvalues --- 0.24400 0.24646 0.25374 0.25838 0.27364 Eigenvalues --- 0.28206 0.29461 0.29819 0.30848 0.31665 Eigenvalues --- 0.32485 0.33079 0.33907 0.34058 0.34416 Eigenvalues --- 0.34683 0.34887 0.35224 0.35257 0.35396 Eigenvalues --- 0.35443 0.35475 0.35700 0.35740 0.35841 Eigenvalues --- 0.36115 0.36596 0.37260 0.39083 0.40626 Eigenvalues --- 0.42479 0.42650 0.43345 0.45646 0.45915 Eigenvalues --- 0.46034 0.46969 0.47642 0.48306 0.48771 Eigenvalues --- 0.49122 0.50920 0.51318 0.51591 0.52440 Eigenvalues --- 0.53848 0.54894 0.55832 0.59372 0.60266 Eigenvalues --- 0.63062 0.66655 1.29017 Eigenvalue 1 is 2.02D-07 Eigenvector: D88 D87 D86 D85 D55 1 -0.51772 -0.48856 -0.46432 -0.43517 -0.07151 D90 D57 D83 D4 D82 1 -0.06849 -0.06570 -0.06548 0.06442 0.06085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.75944011D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70225 -0.03909 -0.66316 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011348 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00001 -0.00001 3.29512 R2 3.23904 0.00000 -0.00000 0.00001 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00001 1.84805 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00001 -0.00001 2.56108 R8 2.49874 -0.00000 0.00000 -0.00001 -0.00001 2.49873 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 -0.00000 0.00001 0.00001 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 -0.00001 0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00001 0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95001 0.00000 -0.00001 0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00001 -0.00001 -0.00000 2.77734 R23 2.79949 -0.00000 0.00001 -0.00001 -0.00000 2.79949 R24 2.78119 -0.00000 0.00001 -0.00002 -0.00001 2.78118 R25 2.98078 0.00000 -0.00000 0.00002 0.00002 2.98080 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00001 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00001 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00001 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 0.00000 -0.00001 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00001 1.79479 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 0.00000 0.00001 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00001 -0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00001 0.00000 -0.00000 2.21697 A14 2.14202 0.00000 0.00001 -0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00001 1.91040 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 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0.00003 2.65670 D73 2.74734 0.00000 -0.00001 0.00003 0.00002 2.74737 D74 -0.25196 0.00000 0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11181 0.00000 -0.00006 0.00012 0.00006 -0.11175 D76 3.01652 0.00000 -0.00008 0.00012 0.00004 3.01657 D77 1.20783 -0.00000 -0.00005 0.00010 0.00005 1.20788 D78 -1.94702 -0.00000 -0.00007 0.00010 0.00003 -1.94700 D79 -2.72922 0.00000 -0.00006 0.00009 0.00003 -2.72919 D80 0.39911 -0.00000 -0.00008 0.00009 0.00002 0.39913 D81 0.00799 0.00000 -0.00000 0.00001 0.00001 0.00800 D82 -3.13933 0.00000 -0.00001 0.00005 0.00004 -3.13929 D83 -3.13307 0.00000 -0.00000 -0.00002 -0.00003 -3.13310 D84 0.00280 0.00000 -0.00001 0.00001 0.00000 0.00280 D85 -3.06465 0.00000 0.00003 -0.00022 -0.00020 -3.06485 D86 0.07828 0.00000 0.00004 -0.00025 -0.00021 0.07807 D87 0.08290 0.00000 0.00003 -0.00026 -0.00023 0.08268 D88 -3.05735 -0.00000 0.00004 -0.00029 -0.00024 -3.05759 D89 -3.13569 -0.00000 0.00000 -0.00004 -0.00003 -3.13572 D90 0.01122 0.00000 0.00000 -0.00004 -0.00003 0.01118 D91 0.00457 0.00000 -0.00001 -0.00001 -0.00001 0.00456 D92 -3.13171 0.00000 -0.00001 -0.00001 -0.00002 -3.13172 D93 3.13674 0.00000 -0.00001 0.00004 0.00003 3.13676 D94 -0.00379 0.00000 0.00000 0.00002 0.00002 -0.00377 D95 -0.00355 -0.00000 0.00000 0.00001 0.00001 -0.00354 D96 3.13912 -0.00000 0.00001 -0.00001 0.00000 3.13912 D97 -0.00233 -0.00000 0.00001 -0.00001 0.00000 -0.00233 D98 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D99 3.13403 -0.00000 0.00001 -0.00000 0.00000 3.13403 D100 -0.00502 -0.00000 0.00000 0.00001 0.00001 -0.00501 D101 -0.00098 0.00000 -0.00000 0.00001 0.00001 -0.00097 D102 -3.14109 0.00000 -0.00000 0.00002 0.00001 -3.14107 D103 3.13808 -0.00000 0.00000 0.00000 0.00001 3.13809 D104 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D105 0.00199 -0.00000 -0.00000 -0.00001 -0.00001 0.00198 D106 -3.14073 0.00000 -0.00001 0.00000 -0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00000 -0.00002 -0.00002 -3.14111 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00001 -0.00064 D109 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00001 0.00002 0.00001 3.14082 D111 -3.14015 -0.00000 0.00001 -0.00002 -0.00001 -3.14016 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000696 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-6.249695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649376 5.299939 7.297987 2 9 0 -1.111985 7.919018 3.843883 3 9 0 3.888024 9.620492 3.884630 4 8 0 3.115837 5.624284 4.903865 5 1 0 3.257142 5.387596 3.965577 6 7 0 5.254085 7.458860 0.949438 7 7 0 4.347834 6.054547 2.457140 8 7 0 4.950376 7.089358 3.081341 9 7 0 2.054686 7.542582 8.479375 10 7 0 -0.391006 9.414549 15.446040 11 6 0 4.553227 6.322046 1.180089 12 6 0 5.482220 7.915822 2.169088 13 6 0 4.939616 7.173857 4.533799 14 6 0 3.540216 6.926823 5.063327 15 6 0 2.419408 8.004965 4.927810 16 6 0 1.063698 7.508217 4.596276 17 6 0 0.116917 8.358474 4.155719 18 6 0 0.344854 9.789851 4.256567 19 6 0 1.632326 10.179321 4.202695 20 6 0 2.658057 9.344002 4.365636 21 6 0 3.076212 7.577518 6.296751 22 6 0 2.297354 6.917378 7.365208 23 6 0 1.011270 5.521744 8.873267 24 6 0 1.324724 6.764744 9.351551 25 6 0 0.953753 7.318426 10.667662 26 6 0 0.291758 6.537778 11.624936 27 6 0 -0.057298 7.071994 12.854867 28 6 0 0.257889 8.405332 13.143963 29 6 0 0.922036 9.194953 12.199157 30 6 0 1.265433 8.649995 10.970963 31 6 0 -0.101584 8.964299 14.419120 32 1 0 4.184427 5.675260 0.397259 33 1 0 6.010550 8.819305 2.437022 34 1 0 0.834932 6.457426 4.724278 35 1 0 -0.487051 10.425627 4.554502 36 1 0 3.703353 8.371766 6.689407 37 1 0 0.448387 4.732487 9.349603 38 1 0 0.048632 5.501902 11.415354 39 1 0 -0.569134 6.464385 13.592456 40 1 0 1.163776 10.226411 12.429814 41 1 0 1.779252 9.252132 10.231299 42 1 0 5.326237 8.148707 4.819817 43 1 0 5.585184 6.391826 4.942463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139604 0.000000 3 F 5.943882 5.281739 0.000000 4 O 2.826222 4.925834 4.195806 0.000000 5 H 3.701021 5.050958 4.280418 0.977944 0.000000 6 N 7.613077 7.008310 3.892830 4.855437 4.168334 7 N 5.593292 5.933711 3.868477 2.772978 1.977325 8 N 5.646125 6.166200 2.860158 2.972132 2.558302 9 N 2.566983 5.626482 5.365680 4.194064 5.144340 10 N 9.353285 11.720344 12.329587 11.738888 12.701432 11 C 6.848776 6.460708 4.317033 4.052094 3.211226 12 C 6.916585 6.803565 2.896626 4.281346 3.817103 13 C 4.688068 6.136214 2.741038 2.421630 2.518794 14 C 3.348990 4.910649 2.960768 1.379179 1.911651 15 C 3.678023 3.695000 2.419708 2.480570 2.911754 16 C 3.538186 2.338472 3.597911 2.802693 3.115447 17 C 4.645096 1.341851 3.985904 4.126625 4.327040 18 C 5.577754 2.406804 3.566662 5.044729 5.286393 19 C 5.778365 3.573368 2.345556 4.841571 5.065263 20 C 5.096133 4.063991 1.349308 3.786233 4.021456 21 C 2.868049 4.865612 3.263604 2.399339 3.203572 22 C 1.743704 5.002660 4.685241 2.898313 3.849536 23 C 1.714025 5.962368 7.068377 4.493981 5.398830 24 C 2.543261 6.132234 6.679299 4.928554 5.885533 25 C 3.989097 7.154854 7.740735 6.384832 7.345179 26 C 4.700836 8.026400 9.074613 7.347291 8.293504 27 C 6.077156 9.111950 10.125491 8.682343 9.635465 28 C 6.764255 9.412999 10.019469 9.154306 10.116572 29 C 6.302509 8.693437 8.837960 8.413306 9.366992 30 C 4.986085 7.548623 7.618134 7.027702 7.980325 31 C 8.197801 10.674697 11.283752 10.585253 11.547745 32 H 7.361209 6.705643 5.273942 4.631844 3.698040 33 H 7.418542 7.315756 2.691205 4.967176 4.657721 34 H 2.937189 2.588790 4.475641 2.434934 2.754499 35 H 6.193845 2.679293 4.498695 6.012966 6.304568 36 H 3.745039 5.611548 3.075743 3.328963 4.064927 37 H 2.444075 6.549938 8.098743 5.260720 6.107865 38 H 4.422203 8.032226 9.402953 7.198765 8.112138 39 H 6.774811 9.871440 11.138634 9.475041 10.415214 40 H 7.130329 9.177220 8.989374 9.034934 9.971942 41 H 4.923517 7.136913 6.697971 6.582499 7.508534 42 H 5.270305 6.515820 2.260350 3.356433 3.554521 43 H 4.715008 6.956383 3.797848 2.586172 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250899 0.000000 8 N 2.184898 1.350377 0.000000 9 N 8.181877 6.613629 6.142410 0.000000 10 N 15.679389 14.228764 13.668308 7.617092 0.000000 11 C 1.355266 1.320833 2.088362 7.811017 15.411890 12 C 1.322272 2.198670 1.340935 7.190759 14.595151 13 C 3.609399 2.432195 1.454954 4.901667 12.349624 14 C 4.488261 2.864494 2.437875 3.775624 11.377346 15 C 4.915391 3.691499 3.263982 3.600060 10.978092 16 C 5.555286 4.180264 4.192461 4.007705 11.111600 17 C 6.122094 5.108219 5.111483 4.807767 11.350975 18 C 6.361696 5.763183 5.466685 5.079946 11.219922 19 C 5.576892 5.237815 4.670628 5.041902 11.449522 20 C 4.686527 4.161516 3.462305 4.531227 11.492480 21 C 5.775030 4.321930 3.753619 2.410100 9.955187 22 C 7.085024 5.388699 5.041787 1.300436 8.874851 23 C 9.194616 7.251429 7.177769 2.308171 7.766701 24 C 9.301461 7.561513 7.250259 1.377886 6.863526 25 C 10.628097 8.973843 8.577746 2.459858 5.388413 26 C 11.808443 10.036620 9.746793 3.743274 4.831440 27 C 13.042227 11.338126 10.981753 4.881277 3.509003 28 C 13.212276 11.681697 11.180679 5.072594 2.595985 29 C 12.179361 10.793754 10.188013 4.224927 3.509209 30 C 10.851687 9.419274 8.846498 2.838538 4.832664 31 C 14.573327 13.090185 12.553204 6.476987 1.158039 32 H 2.151813 2.100873 3.129001 8.564069 16.167333 33 H 2.153126 3.226285 2.128810 7.334092 14.510988 34 H 5.897558 4.200322 4.476098 4.094645 11.189445 35 H 7.399922 6.846998 6.547252 5.493360 10.938788 36 H 6.015431 4.867951 4.027130 2.570920 9.722643 37 H 10.054382 8.028672 8.069315 3.351735 7.732582 38 H 11.851659 9.951792 9.798106 4.099830 5.634582 39 H 13.955098 12.179483 11.888613 5.847268 3.488691 40 H 12.497560 11.269290 10.562830 4.858254 3.489138 41 H 10.071903 8.789750 8.115141 2.463263 5.650657 42 H 3.932039 3.305302 2.070215 4.945987 12.132840 43 H 4.146376 2.796716 2.086458 5.128197 12.456999 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481702 2.537084 0.000000 14 C 4.058507 3.622999 1.516491 0.000000 15 C 4.629342 4.123023 2.682803 1.561078 0.000000 16 C 5.025350 5.057738 3.890814 2.586368 1.481426 17 C 5.716839 5.738390 4.980430 3.819993 2.454090 18 C 6.261053 5.853382 5.294537 4.365562 2.817829 19 C 5.704943 4.907206 4.481140 3.867748 2.423451 20 C 4.782426 3.852327 3.153303 2.666033 1.471739 21 C 5.471564 4.789669 2.596770 1.469707 1.577372 22 C 6.610528 6.175753 3.881263 2.615999 2.671826 23 C 8.507110 8.406368 6.082134 4.783875 4.869894 24 C 8.797272 8.378397 6.037015 4.829445 4.722919 25 C 10.196226 9.648299 7.316576 6.184797 5.963672 26 C 11.282796 10.874418 8.502435 7.332022 7.178512 27 C 12.574569 12.065827 9.706683 8.583197 8.357197 28 C 12.881160 12.164750 9.877754 8.846262 8.505153 29 C 11.952363 11.092058 8.887265 7.932172 7.518689 30 C 10.587263 9.787406 7.557492 6.560802 6.186066 31 C 14.280081 13.503387 11.240060 10.244261 9.867152 32 H 1.080356 3.137477 4.463974 4.873767 5.391540 33 H 3.152772 1.080371 2.872434 4.072040 4.445613 34 H 5.138610 5.500291 4.171089 2.766559 2.224155 35 H 7.323281 6.900835 6.326386 5.359050 3.800851 36 H 5.939379 4.879092 2.758619 2.181424 2.210494 37 H 9.279944 9.329142 7.023061 5.722472 5.843482 38 H 11.212701 10.992922 8.606565 7.387138 7.346709 39 H 13.428541 13.008417 10.625862 9.478748 9.294131 40 H 12.380984 11.369709 9.269418 8.414267 7.924109 41 H 9.909830 8.972009 6.838760 5.934306 5.485637 42 H 4.145100 2.665508 1.087021 2.177651 2.912383 43 H 3.901956 3.166192 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452917 0.000000 19 C 2.759173 2.369421 1.346169 0.000000 20 C 2.442392 2.733628 2.358301 1.332829 0.000000 21 C 2.635647 3.735149 4.064122 3.638579 2.650382 22 C 3.088363 4.139068 4.661224 4.591735 3.875054 23 C 4.716087 5.576931 6.322560 6.625177 6.135169 24 C 4.820117 5.567355 6.005854 6.185845 5.769723 25 C 6.075347 6.647360 6.897887 7.102182 6.835433 26 C 7.137206 7.689910 8.054295 8.375418 8.134599 27 C 8.345733 8.795485 9.026585 9.347213 9.197946 28 C 8.632329 8.989472 8.995014 9.218590 9.148822 29 C 7.789027 8.126796 7.985724 8.088071 8.024963 30 C 6.479274 6.917487 6.872398 6.948590 6.786117 31 C 9.998316 10.283587 10.205799 10.433507 10.432274 32 H 5.543502 6.153884 6.823960 6.425039 5.615825 33 H 5.554518 6.156394 6.029329 4.912850 3.903084 34 H 1.082996 2.110162 3.400586 3.841925 3.432889 35 H 3.304217 2.190190 1.088597 2.162451 3.331260 36 H 3.477742 4.391158 4.382829 3.706770 2.727232 37 H 5.538719 6.343034 7.178208 7.586855 7.140633 38 H 7.180215 7.801729 8.350000 8.741212 8.442118 39 H 9.202554 9.649366 9.952534 10.335125 10.190249 40 H 8.292341 8.546681 8.225764 8.240585 8.248787 41 H 5.941948 6.361969 6.167987 6.101257 5.931841 42 H 4.316182 5.255667 5.274920 4.260189 2.958748 43 H 4.670119 5.864180 6.283159 5.524262 4.197160 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889554 2.424056 0.000000 24 C 3.613878 2.216949 1.368231 0.000000 25 C 4.865883 3.587799 2.539927 1.475240 0.000000 26 C 6.101131 4.723536 3.020216 2.507352 1.401436 27 C 7.285830 5.975336 4.404344 3.778572 2.422151 28 C 7.450673 6.306143 5.207832 4.267559 2.792429 29 C 6.488063 5.517781 4.956003 3.765227 2.422361 30 C 5.126147 4.131379 3.775034 2.485998 1.400790 31 C 8.831445 7.726737 6.621640 5.705494 4.230375 32 H 6.296883 7.325040 9.051806 9.462781 10.891209 33 H 5.004986 6.456947 8.791585 8.601680 9.775852 34 H 2.958144 3.053645 4.256842 4.663260 6.006601 35 H 4.883032 5.287797 6.704085 6.300498 7.007235 36 H 1.085501 2.132788 4.487670 3.915023 4.949377 37 H 4.931488 3.482851 1.080120 2.213151 2.946143 38 H 6.298771 4.843966 2.718322 2.735409 2.162880 39 H 8.231338 6.870268 5.065274 4.654266 3.406317 40 H 6.948993 6.155074 5.899676 4.635165 3.406709 41 H 4.468456 3.732825 4.043494 2.677247 2.147342 42 H 2.751400 4.143587 6.476907 6.201941 7.348828 43 H 3.087864 4.117733 6.093354 6.142528 7.422038 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790619 2.428169 1.399018 0.000000 30 C 2.416027 2.790842 2.407683 1.386853 0.000000 31 C 3.721584 2.455539 1.437946 2.455450 3.722541 32 H 11.914593 13.233861 13.614311 12.740338 11.365420 33 H 11.060186 12.182092 12.161541 11.015143 9.765908 34 H 6.922469 8.202454 8.661317 7.960870 6.634287 35 H 8.106353 8.962566 8.855245 7.870250 6.884405 36 H 6.273909 7.337901 7.316669 6.226612 4.934834 37 H 2.908737 4.244512 5.284245 5.315816 4.317782 38 H 1.084470 2.132746 3.385526 3.875024 3.404201 39 H 2.148874 1.084068 2.156940 3.408940 3.874888 40 H 3.874824 3.409112 2.155683 1.084227 2.150272 41 H 3.394492 3.874149 3.393410 2.147220 1.083366 42 H 8.616885 9.731587 9.749124 8.657151 7.387693 43 H 8.526260 9.741990 9.984934 9.069845 7.752574 31 32 33 34 35 31 C 0.000000 32 H 15.026651 0.000000 33 H 13.451762 4.168977 0.000000 34 H 10.057407 5.527566 6.131642 0.000000 35 H 9.979717 7.853112 7.020172 4.186058 0.000000 36 H 8.635803 6.862485 4.858624 3.969165 5.131827 37 H 6.626515 9.746347 9.768496 4.951612 7.501992 38 H 4.586215 11.770016 11.276528 6.804542 8.461756 39 H 2.674238 14.047501 13.163647 8.978644 9.868272 40 H 2.674210 13.214374 11.194957 8.584211 8.048941 41 H 4.599808 10.737188 8.879301 6.247351 6.224085 42 H 11.057714 5.194294 2.568210 4.800143 6.248926 43 H 11.347422 4.809830 3.514374 4.755713 7.300282 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627796 2.240342 0.000000 39 H 8.339325 4.694318 2.459224 0.000000 40 H 6.545337 6.338981 4.959200 4.302041 0.000000 41 H 4.125798 4.793306 4.296657 4.958208 2.482237 42 H 2.485734 7.482174 8.852107 10.702875 8.919360 43 H 3.242417 6.968714 8.564094 10.616181 9.503333 41 42 43 41 H 0.000000 42 H 6.563747 0.000000 43 H 7.116057 1.780092 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278166 0.0637802 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4425224400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000133 -0.000102 0.000071 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1921 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001207 -0.000001320 -0.000001298 2 9 -0.000000741 0.000000721 -0.000000106 3 9 -0.000000628 0.000000848 0.000000904 4 8 -0.000000061 -0.000001078 -0.000002125 5 1 0.000000212 0.000001933 0.000001526 6 7 0.000002246 0.000003578 -0.000003688 7 7 0.000001357 0.000002271 -0.000000666 8 7 -0.000000479 0.000002118 -0.000002316 9 7 0.000001176 -0.000000183 0.000000811 10 7 -0.000000424 -0.000003719 0.000000962 11 6 -0.000000823 0.000001648 0.000002076 12 6 -0.000000802 0.000000946 0.000003573 13 6 -0.000000191 0.000001234 -0.000000376 14 6 0.000001800 0.000000810 -0.000001217 15 6 0.000000435 0.000000015 0.000002481 16 6 0.000000823 0.000001760 0.000000096 17 6 0.000000749 0.000001960 -0.000000423 18 6 -0.000001025 0.000001548 0.000000172 19 6 0.000001239 0.000000694 0.000000881 20 6 0.000001367 0.000002858 0.000000857 21 6 -0.000002293 0.000000110 -0.000001774 22 6 0.000000633 0.000000710 0.000000373 23 6 0.000000824 -0.000000510 -0.000001146 24 6 -0.000000863 -0.000001248 -0.000000534 25 6 -0.000000215 -0.000001059 -0.000000213 26 6 0.000000264 -0.000002383 -0.000002168 27 6 -0.000000526 -0.000001892 0.000001773 28 6 -0.000000394 -0.000003658 -0.000000483 29 6 -0.000000219 -0.000001146 0.000001966 30 6 -0.000000522 -0.000002943 -0.000000372 31 6 -0.000001198 -0.000002863 -0.000000220 32 1 0.000000328 0.000002901 -0.000000485 33 1 0.000000341 0.000001929 0.000001353 34 1 0.000000053 0.000000996 -0.000000620 35 1 0.000000634 0.000000725 0.000001453 36 1 0.000000279 -0.000000165 0.000000670 37 1 -0.000000225 -0.000000615 -0.000001140 38 1 -0.000000822 -0.000002150 -0.000001195 39 1 -0.000000470 -0.000002802 -0.000001192 40 1 -0.000000395 -0.000002634 0.000000763 41 1 -0.000000331 -0.000001205 0.000000707 42 1 -0.000000128 0.000000004 0.000000388 43 1 0.000000223 0.000001257 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002460 RMS 0.000000564 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= 2.36D-10 DEPred=-6.25D-11 R=-3.78D+00 Trust test=-3.78D+00 RLast= 4.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00001 0.00073 0.00165 0.00252 0.00459 Eigenvalues --- 0.00612 0.00756 0.01156 0.01200 0.01594 Eigenvalues --- 0.01734 0.01763 0.01823 0.01859 0.01962 Eigenvalues --- 0.02030 0.02055 0.02094 0.02107 0.02136 Eigenvalues --- 0.02151 0.02169 0.02205 0.02216 0.02248 Eigenvalues --- 0.02296 0.02508 0.02551 0.02748 0.02938 Eigenvalues --- 0.03236 0.03541 0.03886 0.04764 0.04860 Eigenvalues --- 0.05346 0.05634 0.05731 0.06761 0.07022 Eigenvalues --- 0.07206 0.07951 0.08713 0.08897 0.11023 Eigenvalues --- 0.11409 0.12434 0.12776 0.13850 0.14555 Eigenvalues --- 0.15033 0.15119 0.15778 0.15856 0.15970 Eigenvalues --- 0.16099 0.16354 0.17088 0.18079 0.19749 Eigenvalues --- 0.20574 0.21204 0.21681 0.22212 0.22634 Eigenvalues --- 0.23040 0.23596 0.23924 0.24244 0.24506 Eigenvalues --- 0.25045 0.25209 0.26151 0.27154 0.27762 Eigenvalues --- 0.28411 0.29354 0.29719 0.30902 0.31655 Eigenvalues --- 0.32468 0.33261 0.33690 0.34365 0.34748 Eigenvalues --- 0.34868 0.35016 0.35258 0.35358 0.35408 Eigenvalues --- 0.35458 0.35502 0.35737 0.35779 0.35913 Eigenvalues --- 0.36246 0.36800 0.37408 0.39398 0.41769 Eigenvalues --- 0.42510 0.42831 0.43477 0.45618 0.45934 Eigenvalues --- 0.46178 0.46659 0.47866 0.48087 0.49215 Eigenvalues --- 0.49962 0.51038 0.51594 0.51811 0.52462 Eigenvalues --- 0.53753 0.54978 0.55762 0.59304 0.59951 Eigenvalues --- 0.63057 0.67309 1.28981 Eigenvalue 1 is 1.33D-05 Eigenvector: D85 D87 D86 D88 D76 1 0.39159 0.38677 0.33328 0.32846 -0.23575 D78 D75 D77 D80 D79 1 -0.23549 -0.20115 -0.20088 -0.16864 -0.13404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.85987638D-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= 1.00000000D-04 Quartic linear search produced a step of -0.81219. Iteration 1 RMS(Cart)= 0.00050815 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00000 0.00001 -0.00002 -0.00001 3.29511 R2 3.23904 -0.00000 -0.00000 0.00002 0.00001 3.23905 R3 2.53573 0.00000 0.00000 0.00000 0.00001 2.53574 R4 2.54982 -0.00000 -0.00000 0.00001 0.00000 2.54983 R5 1.84805 -0.00000 -0.00001 0.00003 0.00002 1.84807 R6 2.60627 0.00000 0.00000 -0.00004 -0.00004 2.60623 R7 2.56108 0.00000 0.00000 -0.00003 -0.00002 2.56106 R8 2.49873 0.00000 0.00000 0.00000 0.00001 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00002 -0.00002 2.55182 R10 2.49601 -0.00000 -0.00000 0.00002 0.00002 2.49603 R11 2.53400 -0.00000 -0.00000 0.00001 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00001 -0.00001 2.74946 R13 2.45747 0.00000 0.00000 0.00003 0.00003 2.45750 R14 2.60383 0.00000 0.00000 -0.00001 -0.00001 2.60382 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06607 R21 2.95001 0.00000 0.00000 0.00011 0.00011 2.95012 R22 2.77734 -0.00000 0.00000 -0.00002 -0.00002 2.77732 R23 2.79949 -0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78118 0.00000 0.00001 -0.00003 -0.00002 2.78116 R25 2.98080 -0.00000 -0.00002 0.00008 0.00007 2.98087 R26 2.54477 0.00000 0.00000 0.00002 0.00002 2.54478 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00008 -0.00008 2.74554 R29 2.54389 0.00000 -0.00000 0.00002 0.00002 2.54391 R30 2.05715 -0.00000 -0.00000 -0.00001 -0.00001 2.05714 R31 2.51868 -0.00000 -0.00000 0.00006 0.00006 2.51874 R32 2.79271 -0.00000 0.00000 0.00002 0.00002 2.79273 R33 2.05130 0.00000 0.00000 0.00001 0.00001 2.05131 R34 2.58558 -0.00000 -0.00000 -0.00001 -0.00002 2.58557 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00001 0.00001 2.64834 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00002 -0.00001 2.61844 R40 2.04935 0.00000 0.00000 0.00002 0.00002 2.04937 R41 2.64610 -0.00000 -0.00000 -0.00001 -0.00001 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00001 2.04859 R43 2.64376 0.00000 0.00000 -0.00002 -0.00002 2.64374 R44 2.71733 -0.00000 0.00000 -0.00005 -0.00005 2.71728 R45 2.62077 0.00000 0.00000 -0.00001 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00001 0.00000 1.55368 A2 1.87030 -0.00000 -0.00000 0.00001 0.00001 1.87031 A3 1.79479 -0.00000 -0.00001 0.00002 0.00001 1.79480 A4 1.79501 -0.00000 -0.00000 -0.00001 -0.00001 1.79500 A5 1.91220 0.00000 0.00000 0.00002 0.00002 1.91222 A6 2.09746 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3.01657 -0.00000 -0.00003 0.00037 0.00034 3.01691 D77 1.20788 0.00000 -0.00004 0.00032 0.00028 1.20816 D78 -1.94700 0.00000 -0.00002 0.00038 0.00035 -1.94664 D79 -2.72919 -0.00000 -0.00003 0.00021 0.00018 -2.72901 D80 0.39913 0.00000 -0.00001 0.00027 0.00025 0.39938 D81 0.00800 -0.00000 -0.00001 -0.00009 -0.00010 0.00790 D82 -3.13929 -0.00000 -0.00003 -0.00011 -0.00014 -3.13943 D83 -3.13310 0.00000 0.00002 -0.00001 0.00001 -3.13308 D84 0.00280 -0.00000 -0.00000 -0.00003 -0.00003 0.00278 D85 -3.06485 -0.00000 0.00016 -0.00053 -0.00037 -3.06521 D86 0.07807 0.00000 0.00017 -0.00043 -0.00026 0.07781 D87 0.08268 -0.00000 0.00018 -0.00051 -0.00033 0.08235 D88 -3.05759 0.00000 0.00020 -0.00041 -0.00021 -3.05781 D89 -3.13572 0.00000 0.00003 0.00006 0.00008 -3.13564 D90 0.01118 0.00000 0.00003 -0.00005 -0.00003 0.01116 D91 0.00456 0.00000 0.00001 -0.00004 -0.00003 0.00453 D92 -3.13172 -0.00000 0.00001 -0.00015 -0.00014 -3.13186 D93 3.13676 -0.00000 -0.00002 -0.00005 -0.00008 3.13669 D94 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-3.14014 D112 0.00036 -0.00000 -0.00000 -0.00001 -0.00001 0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002536 0.000006 NO RMS Displacement 0.000508 0.000004 NO Predicted change in Energy=-4.174324D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650253 5.299687 7.298301 2 9 0 -1.112010 7.919215 3.844857 3 9 0 3.888016 9.620529 3.884558 4 8 0 3.115986 5.624271 4.903796 5 1 0 3.257160 5.387624 3.965464 6 7 0 5.253608 7.458761 0.949075 7 7 0 4.347428 6.054551 2.456912 8 7 0 4.950192 7.089279 3.081012 9 7 0 2.055250 7.542491 8.479507 10 7 0 -0.392348 9.414774 15.445449 11 6 0 4.552642 6.322047 1.179822 12 6 0 5.482024 7.915678 2.168692 13 6 0 4.939719 7.173790 4.533467 14 6 0 3.540428 6.926765 5.063282 15 6 0 2.419604 8.005008 4.928035 16 6 0 1.063809 7.508300 4.596782 17 6 0 0.116975 8.358626 4.156446 18 6 0 0.344953 9.789960 4.257233 19 6 0 1.632421 10.179451 4.203142 20 6 0 2.658160 9.344046 4.365858 21 6 0 3.076706 7.577408 6.296827 22 6 0 2.298003 6.917216 7.365382 23 6 0 1.012057 5.521556 8.873543 24 6 0 1.325290 6.764658 9.351680 25 6 0 0.954004 7.318409 10.667675 26 6 0 0.291607 6.537823 11.624728 27 6 0 -0.057843 7.072095 12.854515 28 6 0 0.257318 8.405421 13.143676 29 6 0 0.921856 9.194966 12.199096 30 6 0 1.265652 8.649972 10.971032 31 6 0 -0.102624 8.964458 14.418642 32 1 0 4.183614 5.675335 0.397038 33 1 0 6.010445 8.819141 2.436521 34 1 0 0.835009 6.457519 4.724813 35 1 0 -0.486909 10.425769 4.555203 36 1 0 3.703909 8.371658 6.689390 37 1 0 0.449212 4.732317 9.349948 38 1 0 0.048402 5.501984 11.415003 39 1 0 -0.570039 6.464559 13.591909 40 1 0 1.163556 10.226424 12.429794 41 1 0 1.779730 9.252072 10.231515 42 1 0 5.326409 8.148639 4.819394 43 1 0 5.585368 6.391750 4.941987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139873 0.000000 3 F 5.943979 5.281695 0.000000 4 O 2.826196 4.925857 4.195826 0.000000 5 H 3.701039 5.051053 4.280421 0.977957 0.000000 6 N 7.613044 7.008471 3.892961 4.855368 4.168215 7 N 5.593176 5.933703 3.868518 2.772874 1.977171 8 N 5.646039 6.166242 2.860267 2.972053 2.558171 9 N 2.566990 5.626138 5.365708 4.194096 5.144378 10 N 9.353191 11.718718 12.329560 11.738943 12.701453 11 C 6.848713 6.460777 4.317095 4.052019 3.211109 12 C 6.916557 6.803736 2.896821 4.281294 3.816997 13 C 4.687980 6.136225 2.741111 2.421602 2.518734 14 C 3.348948 4.910671 2.960840 1.379158 1.911648 15 C 3.678154 3.694987 2.419708 2.480614 2.911828 16 C 3.538374 2.338467 3.597905 2.802722 3.115544 17 C 4.645352 1.341855 3.985858 4.126657 4.327134 18 C 5.578033 2.406757 3.566635 5.044763 5.286458 19 C 5.778617 3.573365 2.345549 4.841647 5.065360 20 C 5.096267 4.063959 1.349310 3.786253 4.021491 21 C 2.868054 4.865626 3.263679 2.399338 3.203587 22 C 1.743697 5.002628 4.685314 2.898312 3.849556 23 C 1.714032 5.962223 7.068429 4.493991 5.398858 24 C 2.543247 6.131764 6.679295 4.928565 5.885548 25 C 3.989070 7.154035 7.740727 6.384871 7.345209 26 C 4.700731 8.025258 9.074550 7.347287 8.293479 27 C 6.077049 9.110588 10.125435 8.682356 9.635451 28 C 6.764189 9.411668 10.019466 9.154365 10.116607 29 C 6.302504 8.692379 8.838028 8.413410 9.367081 30 C 4.986109 7.547825 7.618194 7.027799 7.980414 31 C 8.197706 10.673159 11.283730 10.585301 11.547763 32 H 7.361146 6.705676 5.273968 4.631771 3.697940 33 H 7.418540 7.315917 2.691420 4.967146 4.657634 34 H 2.937352 2.588775 4.475657 2.434994 2.754651 35 H 6.194252 2.679208 4.498683 6.013049 6.304661 36 H 3.745034 5.611518 3.075817 3.328984 4.064950 37 H 2.444108 6.549791 8.098795 5.260755 6.107919 38 H 4.422000 8.030982 9.402800 7.198670 8.112018 39 H 6.774668 9.869892 11.138539 9.475029 10.415166 40 H 7.130345 9.176195 8.989485 9.035067 9.972063 41 H 4.923602 7.136391 6.698096 6.582637 7.508672 42 H 5.270259 6.515795 2.260387 3.356415 3.554460 43 H 4.714864 6.956414 3.797916 2.586180 2.717060 6 7 8 9 10 6 N 0.000000 7 N 2.250898 0.000000 8 N 2.184888 1.350365 0.000000 9 N 8.181926 6.613599 6.142461 0.000000 10 N 15.679531 14.228797 13.668575 7.617121 0.000000 11 C 1.355255 1.320843 2.088352 7.811008 15.411879 12 C 1.322276 2.198675 1.340936 7.190858 14.595472 13 C 3.609377 2.432198 1.454949 4.901768 12.350073 14 C 4.488286 2.864467 2.437875 3.775641 11.377448 15 C 4.915496 3.691510 3.264036 3.599948 10.977728 16 C 5.555416 4.180261 4.192506 4.007452 11.110743 17 C 6.122254 5.108220 5.111534 4.807477 11.349733 18 C 6.361863 5.763180 5.466754 5.079746 11.218759 19 C 5.577106 5.237880 4.670754 5.041788 11.448750 20 C 4.686690 4.161548 3.462400 4.531138 11.492082 21 C 5.775070 4.321895 3.753622 2.410121 9.955277 22 C 7.085046 5.388637 5.041779 1.300451 8.874867 23 C 9.194603 7.251340 7.177748 2.308180 7.766560 24 C 9.301465 7.561442 7.250280 1.377880 6.863484 25 C 10.628146 8.973812 8.577848 2.459886 5.388370 26 C 11.808436 10.036538 9.746876 3.743289 4.831413 27 C 13.042259 11.338075 10.981896 4.881304 3.508986 28 C 13.212395 11.681717 11.180898 5.072640 2.595962 29 C 12.179551 10.793836 10.188270 4.224997 3.509167 30 C 10.851839 9.419331 8.846695 2.838605 4.832628 31 C 14.573455 13.090207 12.553449 6.477016 1.158040 32 H 2.151800 2.100886 3.128994 8.564024 16.167174 33 H 2.153121 3.226298 2.128833 7.334240 14.511470 34 H 5.897687 4.200339 4.476151 4.094371 11.188557 35 H 7.400057 6.846984 6.547326 5.493271 10.937482 36 H 6.015494 4.867953 4.027171 2.571014 9.722962 37 H 10.054372 8.028595 8.069303 3.351732 7.732319 38 H 11.851532 9.951600 9.798084 4.099786 5.634597 39 H 13.955091 12.179399 11.888741 5.847285 3.488690 40 H 12.497816 11.269425 10.563143 4.858331 3.489096 41 H 10.072115 8.789862 8.115368 2.463354 5.650619 42 H 3.931997 3.305288 2.070206 4.946142 12.133438 43 H 4.146315 2.796747 2.086437 5.128351 12.457708 11 12 13 14 15 11 C 0.000000 12 C 2.093150 0.000000 13 C 3.481699 2.537056 0.000000 14 C 4.058512 3.623037 1.516490 0.000000 15 C 4.629397 4.123151 2.682832 1.561137 0.000000 16 C 5.025412 5.057885 3.890833 2.586396 1.481427 17 C 5.716912 5.738564 4.980445 3.820027 2.454076 18 C 6.261112 5.853583 5.294575 4.365622 2.817837 19 C 5.705061 4.907453 4.481220 3.867854 2.423495 20 C 4.782506 3.852529 3.153350 2.666092 1.471725 21 C 5.471568 4.789726 2.596760 1.469697 1.577407 22 C 6.610505 6.175800 3.881267 2.615985 2.671842 23 C 8.507048 8.406393 6.082159 4.783864 4.869882 24 C 8.797214 8.378461 6.037107 4.829438 4.722777 25 C 10.196190 9.648441 7.316785 6.184836 5.963461 26 C 11.282688 10.874536 8.502669 7.332032 7.178209 27 C 12.574482 12.066008 9.706997 8.583238 8.356862 28 C 12.881151 12.165018 9.878132 8.846355 8.504855 29 C 11.952434 11.092372 8.887645 7.932307 7.518482 30 C 10.587320 9.787654 7.557786 6.560912 6.185903 31 C 14.280063 13.503685 11.240480 10.244354 9.866802 32 H 1.080357 3.137478 4.463980 4.873767 5.391572 33 H 3.152770 1.080373 2.872424 4.072094 4.445739 34 H 5.138688 5.500430 4.171127 2.766594 2.224177 35 H 7.323306 6.901026 6.326463 5.359162 3.800908 36 H 5.939410 4.879172 2.758644 2.181437 2.210484 37 H 9.279889 9.329171 7.023100 5.722476 5.843481 38 H 11.212476 10.992927 8.606710 7.387057 7.346324 39 H 13.428406 13.008578 10.626185 9.478769 9.293743 40 H 12.381112 11.370089 9.269841 8.414438 7.923933 41 H 9.909957 8.972294 6.839045 5.934454 5.485573 42 H 4.145074 2.665466 1.087020 2.177656 2.912378 43 H 3.901957 3.166102 1.093315 2.117246 3.553148 16 17 18 19 20 16 C 0.000000 17 C 1.346642 0.000000 18 C 2.416200 1.452876 0.000000 19 C 2.759225 2.369422 1.346181 0.000000 20 C 2.442385 2.733591 2.358297 1.332861 0.000000 21 C 2.635656 3.735175 4.064209 3.638694 2.650440 22 C 3.088327 4.139059 4.661293 4.591834 3.875095 23 C 4.715985 5.576839 6.322548 6.625215 6.135170 24 C 4.819796 5.566975 6.005573 6.185676 5.769594 25 C 6.074855 6.646711 6.897338 7.101830 6.835222 26 C 7.136536 7.689021 8.053522 8.374913 8.134289 27 C 8.344970 8.794436 9.025646 9.346598 9.197594 28 C 8.631608 8.988447 8.994081 9.217984 9.148505 29 C 7.788464 8.125978 7.984988 8.087607 8.024749 30 C 6.478829 6.916858 6.871853 6.948249 6.785952 31 C 9.997495 10.282408 10.204705 10.432786 10.431898 32 H 5.543536 6.153922 6.823970 6.425114 5.615869 33 H 5.554659 6.156558 6.029534 4.913094 3.903291 34 H 1.082996 2.110171 3.400580 3.841976 3.432895 35 H 3.304253 2.190152 1.088593 2.162448 3.331281 36 H 3.477718 4.391134 4.382870 3.706832 2.727257 37 H 5.538628 6.342946 7.178187 7.586888 7.140634 38 H 7.179449 7.800753 8.349153 8.740638 8.441725 39 H 9.201694 9.648183 9.951466 10.334418 10.189835 40 H 8.291817 8.545892 8.225045 8.240136 8.248606 41 H 5.941675 6.361561 6.167654 6.101067 5.931782 42 H 4.316173 5.255643 5.274928 4.260224 2.958758 43 H 4.670154 5.864212 6.283205 5.524342 4.197204 21 22 23 24 25 21 C 0.000000 22 C 1.477850 0.000000 23 C 3.889572 2.424062 0.000000 24 C 3.613883 2.216940 1.368223 0.000000 25 C 4.865929 3.587817 2.539875 1.475241 0.000000 26 C 6.101151 4.723515 3.020078 2.507329 1.401440 27 C 7.285877 5.975330 4.404202 3.778548 2.422142 28 C 7.450765 6.306174 5.207720 4.267540 2.792409 29 C 6.488194 5.517854 4.955944 3.765227 2.422344 30 C 5.126257 4.131453 3.775018 2.486015 1.400789 31 C 8.831531 7.726752 6.621497 5.705451 4.230330 32 H 6.296875 7.325000 9.051716 9.462677 10.891101 33 H 5.005066 6.457028 8.791655 8.601803 9.776078 34 H 2.958138 3.053568 4.256681 4.662897 6.006072 35 H 4.883212 5.287986 6.704198 6.300317 7.006728 36 H 1.085505 2.132823 4.487725 3.915107 4.949552 37 H 4.931513 3.482861 1.080118 2.213126 2.946030 38 H 6.298709 4.843864 2.718094 2.735341 2.162872 39 H 8.231367 6.870241 5.065103 4.654232 3.406305 40 H 6.949152 6.155168 5.899632 4.635166 3.406688 41 H 4.468604 3.732945 4.043533 2.677285 2.147350 42 H 2.751413 4.143633 6.476984 6.202094 7.349122 43 H 3.087841 4.117733 6.093401 6.142696 7.422381 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.407551 1.400250 0.000000 29 C 2.790613 2.428160 1.399007 0.000000 30 C 2.416041 2.790849 2.407680 1.386851 0.000000 31 C 3.721550 2.455512 1.437922 2.455418 3.722512 32 H 11.914388 13.233655 13.614182 12.740308 11.365401 33 H 11.060410 12.182400 12.161941 11.015573 9.766246 34 H 6.921745 8.201642 8.660560 7.960280 6.633819 35 H 8.105578 8.961574 8.854239 7.869473 6.883880 36 H 6.274099 7.338147 7.316962 6.226919 4.935080 37 H 2.908490 4.244249 5.284022 5.315663 4.317697 38 H 1.084480 2.132775 3.385544 3.875028 3.404209 39 H 2.148861 1.084065 2.156938 3.408930 3.874892 40 H 3.874816 3.409104 2.155677 1.084226 2.150258 41 H 3.394510 3.874157 3.393410 2.147227 1.083367 42 H 8.617223 9.732023 9.749630 8.657649 7.388080 43 H 8.526680 9.742525 9.985524 9.070391 7.752993 31 32 33 34 35 31 C 0.000000 32 H 15.026495 0.000000 33 H 13.452210 4.168971 0.000000 34 H 10.056551 5.527622 6.131776 0.000000 35 H 9.978504 7.853073 7.020376 4.186077 0.000000 36 H 8.636113 6.862505 4.858729 3.969140 5.131967 37 H 6.626251 9.746264 9.768568 4.951468 7.502087 38 H 4.586217 11.769689 11.276641 6.803707 8.460915 39 H 2.674222 14.047232 13.163948 8.977728 9.867125 40 H 2.674189 13.214401 11.195458 8.583665 8.048165 41 H 4.599783 10.737256 8.879658 6.247063 6.223805 42 H 11.058279 5.194271 2.568183 4.800156 6.248983 43 H 11.348087 4.809857 3.514296 4.755775 7.300374 36 37 38 39 40 36 H 0.000000 37 H 5.560254 0.000000 38 H 6.627909 2.239975 0.000000 39 H 8.339570 4.694014 2.459256 0.000000 40 H 6.545669 6.338844 4.959204 4.302033 0.000000 41 H 4.126045 4.793290 4.296661 4.958214 2.482229 42 H 2.485785 7.482261 8.852355 10.703329 8.919906 43 H 3.242428 6.968783 8.564439 10.616755 9.503915 41 42 43 41 H 0.000000 42 H 6.564111 0.000000 43 H 7.116420 1.780097 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278405 0.0637827 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4482164998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000675 -0.000357 0.000268 Rot= 1.000000 0.000007 0.000001 -0.000020 Ang= 0.00 deg. B after Tr= 0.000742 -0.000401 0.000296 Rot= 1.000000 0.000008 0.000001 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1936 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2469 2411. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387520 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004527 -0.000003899 0.000000229 2 9 -0.000002823 -0.000000201 -0.000000280 3 9 0.000001686 -0.000004129 0.000004764 4 8 -0.000005168 -0.000010170 -0.000006035 5 1 -0.000001987 0.000004634 0.000008926 6 7 0.000007062 0.000008090 -0.000004842 7 7 0.000000436 0.000003673 -0.000012683 8 7 0.000008744 0.000014336 0.000002438 9 7 -0.000006116 -0.000002873 -0.000015000 10 7 -0.000003182 -0.000004779 -0.000002645 11 6 -0.000004218 -0.000006174 0.000005631 12 6 -0.000014175 0.000001912 -0.000002462 13 6 0.000001266 -0.000001161 0.000000923 14 6 0.000002141 0.000020535 -0.000005755 15 6 0.000000880 -0.000021598 0.000006459 16 6 0.000002959 0.000013649 0.000000217 17 6 -0.000001958 -0.000024353 -0.000001417 18 6 0.000006579 0.000021983 0.000000164 19 6 0.000019497 -0.000020321 0.000005185 20 6 -0.000013224 0.000022040 -0.000004776 21 6 -0.000005847 0.000000944 -0.000002625 22 6 0.000001005 0.000014341 0.000008659 23 6 0.000000106 -0.000001689 -0.000014545 24 6 0.000003455 0.000000735 0.000012996 25 6 -0.000001129 0.000000382 -0.000004251 26 6 0.000001660 -0.000003754 -0.000011028 27 6 -0.000006344 -0.000007202 -0.000000178 28 6 -0.000000734 -0.000009694 -0.000006869 29 6 0.000002866 0.000008216 -0.000004606 30 6 0.000000635 -0.000009784 -0.000001386 31 6 0.000001359 0.000004810 0.000020330 32 1 0.000001028 0.000001902 0.000000905 33 1 0.000002929 -0.000002402 0.000004221 34 1 0.000001993 0.000000885 0.000000575 35 1 -0.000002029 0.000001453 0.000003887 36 1 0.000001495 -0.000005459 0.000001409 37 1 0.000002258 -0.000004799 -0.000005037 38 1 0.000001896 0.000004930 0.000007171 39 1 -0.000000063 -0.000003671 0.000001804 40 1 -0.000000578 -0.000002073 0.000002690 41 1 0.000000356 -0.000002334 0.000001739 42 1 0.000000127 0.000001165 0.000001656 43 1 -0.000000314 0.000001904 0.000003442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024353 RMS 0.000007572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024385 RMS 0.000004683 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= 1.39D-08 DEPred=-4.17D-10 R=-3.32D+01 Trust test=-3.32D+01 RLast= 1.23D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00010 0.00161 0.00252 0.00266 0.00578 Eigenvalues --- 0.00708 0.01043 0.01165 0.01589 0.01670 Eigenvalues --- 0.01753 0.01820 0.01834 0.01953 0.01962 Eigenvalues --- 0.02050 0.02093 0.02106 0.02136 0.02149 Eigenvalues --- 0.02169 0.02204 0.02211 0.02241 0.02280 Eigenvalues --- 0.02394 0.02523 0.02557 0.02754 0.03125 Eigenvalues --- 0.03450 0.03551 0.03852 0.04838 0.05118 Eigenvalues --- 0.05417 0.05630 0.06227 0.06733 0.07006 Eigenvalues --- 0.07256 0.08041 0.08676 0.09576 0.11010 Eigenvalues --- 0.11492 0.12770 0.13750 0.13981 0.14649 Eigenvalues --- 0.15091 0.15146 0.15821 0.15902 0.15970 Eigenvalues --- 0.16082 0.16658 0.17434 0.18175 0.19918 Eigenvalues --- 0.20702 0.21666 0.22122 0.22261 0.22652 Eigenvalues --- 0.23538 0.23596 0.23917 0.24255 0.24516 Eigenvalues --- 0.25033 0.25550 0.26709 0.27702 0.28178 Eigenvalues --- 0.28806 0.29389 0.29746 0.30961 0.31755 Eigenvalues --- 0.32623 0.33246 0.34349 0.34692 0.34705 Eigenvalues --- 0.34869 0.35096 0.35276 0.35360 0.35423 Eigenvalues --- 0.35472 0.35599 0.35744 0.35775 0.35924 Eigenvalues --- 0.36613 0.36818 0.37696 0.39945 0.42143 Eigenvalues --- 0.42566 0.43186 0.43372 0.45673 0.45977 Eigenvalues --- 0.46130 0.46915 0.47915 0.48236 0.49221 Eigenvalues --- 0.49936 0.51040 0.51593 0.52124 0.52347 Eigenvalues --- 0.53895 0.54998 0.55792 0.59502 0.60419 Eigenvalues --- 0.63242 0.67226 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.85099093D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.53188 1.53188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068340 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 0.00000 0.00002 0.00000 0.00002 3.29513 R2 3.23905 -0.00000 -0.00002 0.00000 -0.00002 3.23903 R3 2.53574 0.00000 -0.00001 0.00001 -0.00000 2.53574 R4 2.54983 -0.00000 -0.00001 -0.00000 -0.00001 2.54982 R5 1.84807 -0.00001 -0.00004 0.00001 -0.00003 1.84804 R6 2.60623 0.00001 0.00006 -0.00002 0.00004 2.60627 R7 2.56106 0.00001 0.00003 -0.00000 0.00003 2.56109 R8 2.49874 0.00000 -0.00001 0.00001 -0.00000 2.49874 R9 2.55182 0.00000 0.00003 -0.00002 0.00002 2.55184 R10 2.49603 -0.00001 -0.00003 0.00001 -0.00002 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00001 -0.00001 2.53399 R12 2.74946 0.00001 0.00001 -0.00001 0.00001 2.74946 R13 2.45750 -0.00001 -0.00004 0.00002 -0.00003 2.45747 R14 2.60382 0.00000 0.00002 -0.00001 0.00001 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00001 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00001 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06607 0.00000 -0.00000 0.00000 -0.00000 2.06607 R21 2.95012 -0.00002 -0.00017 0.00007 -0.00010 2.95002 R22 2.77732 -0.00000 0.00003 -0.00001 0.00002 2.77735 R23 2.79949 -0.00001 -0.00001 0.00000 -0.00000 2.79949 R24 2.78116 -0.00000 0.00004 -0.00000 0.00003 2.78119 R25 2.98087 -0.00001 -0.00010 0.00002 -0.00008 2.98078 R26 2.54478 -0.00001 -0.00003 0.00001 -0.00002 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74554 0.00002 0.00012 -0.00004 0.00008 2.74562 R29 2.54391 0.00000 -0.00003 0.00001 -0.00002 2.54389 R30 2.05714 0.00000 0.00001 -0.00001 0.00001 2.05715 R31 2.51874 -0.00002 -0.00009 0.00003 -0.00006 2.51868 R32 2.79273 -0.00001 -0.00004 0.00001 -0.00002 2.79271 R33 2.05131 -0.00000 -0.00001 0.00000 -0.00001 2.05130 R34 2.58557 0.00001 0.00003 -0.00001 0.00001 2.58558 R35 2.04113 -0.00000 0.00001 -0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 -0.00000 -0.00001 2.78779 R37 2.64834 0.00000 -0.00001 0.00000 -0.00001 2.64833 R38 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R39 2.61844 0.00001 0.00002 -0.00000 0.00002 2.61846 R40 2.04937 -0.00001 -0.00003 0.00001 -0.00002 2.04935 R41 2.64609 0.00000 0.00001 -0.00001 0.00001 2.64609 R42 2.04859 0.00000 0.00001 -0.00000 0.00000 2.04859 R43 2.64374 0.00001 0.00003 -0.00001 0.00002 2.64376 R44 2.71728 0.00002 0.00007 -0.00002 0.00005 2.71733 R45 2.62077 0.00000 0.00001 0.00000 0.00001 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00001 0.00000 -0.00000 2.04727 A1 1.55368 -0.00000 -0.00001 -0.00000 -0.00001 1.55367 A2 1.87031 -0.00000 -0.00001 0.00000 -0.00001 1.87030 A3 1.79480 -0.00000 -0.00001 -0.00000 -0.00002 1.79478 A4 1.79500 0.00000 0.00001 -0.00001 0.00001 1.79501 A5 1.91222 -0.00000 -0.00003 0.00001 -0.00001 1.91220 A6 2.09749 0.00000 -0.00004 0.00001 -0.00002 2.09746 A7 2.27346 0.00000 0.00006 -0.00003 0.00004 2.27350 A8 1.94954 0.00000 0.00003 -0.00002 0.00001 1.94956 A9 1.99857 -0.00000 0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00001 -0.00001 0.00000 2.15963 A11 2.12499 -0.00000 -0.00001 0.00000 -0.00001 2.12499 A12 1.92417 0.00000 0.00003 -0.00001 0.00002 1.92419 A13 2.21695 0.00000 0.00003 -0.00001 0.00002 2.21697 A14 2.14206 -0.00001 -0.00005 0.00002 -0.00004 2.14202 A15 1.92405 0.00000 -0.00001 0.00001 -0.00000 1.92404 A16 1.88822 -0.00000 0.00001 -0.00000 0.00001 1.88822 A17 1.90415 0.00000 0.00004 -0.00001 0.00003 1.90417 A18 1.96322 -0.00000 -0.00001 0.00000 -0.00001 1.96321 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91041 -0.00000 -0.00001 -0.00000 -0.00002 1.91039 A21 1.97949 0.00001 0.00002 -0.00000 0.00002 1.97950 A22 2.00569 -0.00000 -0.00002 0.00001 -0.00001 2.00568 A23 2.00210 -0.00000 -0.00005 0.00002 -0.00004 2.00206 A24 2.11729 -0.00000 0.00004 -0.00002 0.00003 2.11732 A25 2.10861 -0.00000 -0.00000 0.00000 0.00000 2.10861 A26 2.03182 0.00000 0.00004 -0.00002 0.00002 2.03184 A27 2.14734 -0.00001 -0.00004 0.00001 -0.00003 2.14730 A28 1.94765 0.00001 -0.00000 -0.00000 -0.00001 1.94764 A29 2.07646 -0.00000 0.00005 -0.00001 0.00004 2.07650 A30 2.10666 -0.00000 -0.00008 0.00004 -0.00004 2.10662 A31 2.10004 0.00000 0.00005 -0.00001 0.00004 2.10008 A32 2.08545 -0.00000 -0.00005 0.00002 -0.00003 2.08542 A33 2.09760 0.00000 -0.00000 -0.00001 -0.00001 2.09759 A34 2.10961 0.00000 0.00004 -0.00002 0.00002 2.10963 A35 2.07423 0.00001 0.00003 -0.00001 0.00002 2.07425 A36 2.08182 -0.00001 -0.00007 0.00003 -0.00005 2.08177 A37 2.01787 -0.00000 -0.00006 0.00001 -0.00004 2.01782 A38 2.06518 -0.00000 -0.00001 0.00001 -0.00000 2.06517 A39 2.18077 0.00000 0.00003 -0.00001 0.00002 2.18079 A40 2.15287 0.00000 0.00010 -0.00003 0.00008 2.15295 A41 2.06057 -0.00001 -0.00002 0.00001 -0.00001 2.06056 A42 2.12877 0.00001 0.00009 -0.00003 0.00006 2.12883 A43 2.08536 -0.00000 -0.00006 0.00002 -0.00004 2.08532 A44 2.18383 0.00001 0.00004 -0.00001 0.00002 2.18386 A45 2.03213 -0.00000 -0.00005 0.00001 -0.00004 2.03210 A46 2.12824 0.00000 0.00005 -0.00001 0.00005 2.12829 A47 1.93495 0.00000 0.00009 -0.00003 0.00006 1.93502 A48 1.94962 -0.00000 -0.00005 0.00001 -0.00004 1.94958 A49 1.99285 0.00000 -0.00000 0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00001 -0.00001 2.19237 A51 2.09788 -0.00000 0.00000 0.00000 0.00001 2.09789 A52 1.93214 0.00000 0.00002 -0.00001 0.00002 1.93215 A53 2.09994 -0.00001 -0.00007 0.00004 -0.00003 2.09991 A54 2.25111 0.00000 0.00004 -0.00003 0.00001 2.25112 A55 1.99651 -0.00001 -0.00004 0.00002 -0.00002 1.99649 A56 2.07840 -0.00001 -0.00007 0.00003 -0.00003 2.07837 A57 2.20826 0.00002 0.00011 -0.00006 0.00006 2.20831 A58 2.11656 0.00001 0.00006 -0.00003 0.00003 2.11659 A59 2.08749 -0.00001 -0.00003 0.00002 -0.00002 2.08747 A60 2.07914 -0.00000 -0.00002 0.00001 -0.00001 2.07912 A61 2.10661 0.00000 0.00002 -0.00001 0.00001 2.10662 A62 2.10127 0.00000 0.00005 -0.00002 0.00003 2.10130 A63 2.07530 -0.00001 -0.00007 0.00003 -0.00004 2.07526 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10224 0.00000 0.00001 -0.00001 0.00000 2.10225 A66 2.09383 -0.00000 -0.00001 0.00001 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00001 0.00001 -0.00000 2.10003 A68 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A70 2.08731 -0.00000 -0.00002 0.00000 -0.00001 2.08729 A71 2.09338 -0.00000 -0.00001 0.00001 -0.00000 2.09338 A72 2.10250 0.00000 0.00003 -0.00001 0.00002 2.10251 A73 2.10617 0.00001 0.00003 -0.00001 0.00002 2.10619 A74 2.07836 -0.00000 -0.00002 0.00001 -0.00001 2.07835 A75 2.09866 -0.00000 -0.00002 0.00000 -0.00001 2.09864 A76 3.14172 -0.00000 -0.00004 0.00001 -0.00003 3.14169 A77 3.14172 -0.00001 -0.00013 0.00005 -0.00008 3.14164 D1 0.00861 -0.00000 -0.00006 0.00002 -0.00004 0.00857 D2 3.13769 -0.00000 -0.00016 0.00006 -0.00010 3.13759 D3 -0.00892 0.00000 -0.00006 0.00002 -0.00004 -0.00896 D4 3.13212 0.00000 0.00010 -0.00010 0.00000 3.13212 D5 -0.89820 -0.00000 -0.00014 0.00006 -0.00009 -0.89829 D6 1.64395 0.00000 -0.00007 0.00004 -0.00003 1.64393 D7 2.86352 -0.00000 -0.00010 0.00004 -0.00006 2.86346 D8 -0.00671 -0.00000 -0.00001 -0.00000 -0.00001 -0.00672 D9 3.13458 0.00000 0.00001 -0.00001 0.00001 3.13458 D10 0.00546 0.00000 0.00004 -0.00001 0.00003 0.00549 D11 -3.13133 -0.00000 -0.00017 0.00006 -0.00011 -3.13145 D12 -0.00135 0.00000 0.00006 -0.00002 0.00003 -0.00131 D13 3.13371 0.00000 -0.00002 0.00002 0.00001 3.13372 D14 0.00509 -0.00000 -0.00003 0.00002 -0.00001 0.00507 D15 -3.13621 -0.00000 -0.00005 0.00002 -0.00003 -3.13624 D16 -0.00277 -0.00000 -0.00007 0.00002 -0.00004 -0.00281 D17 3.13427 0.00000 0.00014 -0.00004 0.00009 3.13436 D18 -3.13695 -0.00000 0.00002 -0.00003 -0.00001 -3.13697 D19 0.00008 0.00000 0.00022 -0.00010 0.00013 0.00020 D20 -0.82710 -0.00000 -0.00017 0.00006 -0.00011 -0.82721 D21 -2.98046 0.00000 -0.00015 0.00005 -0.00010 -2.98055 D22 1.22577 -0.00000 -0.00016 0.00006 -0.00010 1.22567 D23 2.30642 -0.00000 -0.00026 0.00011 -0.00015 2.30628 D24 0.15307 0.00000 -0.00024 0.00011 -0.00013 0.15294 D25 -1.92389 -0.00000 -0.00025 0.00012 -0.00013 -1.92402 D26 -0.00572 0.00000 0.00015 -0.00005 0.00010 -0.00561 D27 -3.13554 0.00001 0.00025 -0.00009 0.00016 -3.13538 D28 -0.00145 -0.00000 -0.00020 0.00006 -0.00014 -0.00159 D29 -3.13777 -0.00000 -0.00026 0.00013 -0.00013 -3.13790 D30 1.20798 0.00000 0.00016 -0.00005 0.00011 1.20810 D31 -1.29150 0.00000 0.00010 -0.00004 0.00006 -1.29143 D32 -2.59561 0.00000 0.00009 -0.00002 0.00007 -2.59553 D33 -2.96616 0.00000 0.00016 -0.00005 0.00011 -2.96605 D34 0.81755 0.00000 0.00010 -0.00004 0.00006 0.81761 D35 -0.48656 0.00000 0.00009 -0.00002 0.00007 -0.48649 D36 -0.86389 -0.00000 0.00013 -0.00004 0.00008 -0.86381 D37 2.91982 -0.00000 0.00007 -0.00003 0.00004 2.91985 D38 1.61571 -0.00000 0.00006 -0.00002 0.00004 1.61575 D39 -0.03974 -0.00000 -0.00011 0.00001 -0.00009 -0.03983 D40 -2.55999 -0.00000 -0.00011 0.00005 -0.00006 -2.56005 D41 2.45087 0.00000 -0.00003 -0.00000 -0.00003 2.45083 D42 -0.06939 0.00000 -0.00003 0.00003 -0.00000 -0.06939 D43 0.07405 -0.00000 0.00003 0.00001 0.00004 0.07409 D44 2.66972 -0.00000 -0.00010 0.00002 -0.00008 2.66964 D45 -2.39761 -0.00001 0.00008 -0.00001 0.00006 -2.39755 D46 0.19806 -0.00001 -0.00006 0.00000 -0.00006 0.19800 D47 -2.86958 0.00000 -0.00000 0.00004 0.00004 -2.86955 D48 0.28714 0.00000 -0.00003 0.00004 0.00001 0.28715 D49 -0.28054 0.00000 -0.00002 0.00001 -0.00000 -0.28054 D50 2.87618 0.00000 -0.00004 0.00001 -0.00003 2.87616 D51 2.30018 -0.00000 -0.00010 0.00007 -0.00003 2.30015 D52 -0.82629 -0.00000 -0.00013 0.00007 -0.00006 -0.82634 D53 0.06119 0.00000 -0.00002 -0.00002 -0.00004 0.06115 D54 3.06603 0.00000 0.00002 -0.00005 -0.00003 3.06599 D55 -2.48518 -0.00000 -0.00004 0.00002 -0.00002 -2.48520 D56 0.51966 0.00000 0.00000 -0.00001 -0.00001 0.51965 D57 1.22830 -0.00000 0.00000 -0.00002 -0.00002 1.22828 D58 -2.05004 0.00000 0.00004 -0.00005 -0.00001 -2.05005 D59 -0.20682 -0.00000 0.00005 -0.00003 0.00002 -0.20680 D60 -2.55864 -0.00000 -0.00005 -0.00000 -0.00005 -2.55869 D61 2.32188 0.00000 -0.00002 0.00002 0.00000 2.32189 D62 -0.02994 0.00000 -0.00012 0.00005 -0.00007 -0.03000 D63 3.13388 0.00000 0.00001 -0.00000 0.00000 3.13388 D64 -0.21009 0.00000 -0.00003 0.00001 -0.00003 -0.21011 D65 -0.02295 0.00000 0.00003 -0.00000 0.00003 -0.02292 D66 2.91627 0.00000 -0.00001 0.00001 -0.00000 2.91627 D67 -2.83406 -0.00000 0.00005 -0.00002 0.00003 -2.83403 D68 0.50723 0.00000 0.00021 -0.00007 0.00014 0.50737 D69 0.50578 -0.00000 0.00009 -0.00003 0.00006 0.50584 D70 -2.43612 0.00000 0.00024 -0.00007 0.00017 -2.43595 D71 -0.27002 -0.00000 -0.00011 0.00004 -0.00008 -0.27010 D72 2.65689 -0.00000 -0.00029 0.00009 -0.00020 2.65669 D73 2.74730 0.00000 0.00010 -0.00004 0.00006 2.74736 D74 -0.25200 0.00000 0.00007 -0.00002 0.00005 -0.25195 D75 -0.11148 0.00000 -0.00041 0.00006 -0.00036 -0.11184 D76 3.01691 -0.00000 -0.00052 0.00010 -0.00042 3.01648 D77 1.20816 -0.00000 -0.00043 0.00008 -0.00036 1.20780 D78 -1.94664 -0.00000 -0.00054 0.00012 -0.00042 -1.94706 D79 -2.72901 0.00000 -0.00028 0.00004 -0.00024 -2.72925 D80 0.39938 -0.00000 -0.00039 0.00008 -0.00031 0.39907 D81 0.00790 0.00000 0.00015 -0.00005 0.00011 0.00800 D82 -3.13943 0.00000 0.00021 -0.00011 0.00010 -3.13933 D83 -3.13308 -0.00000 -0.00002 0.00008 0.00006 -3.13302 D84 0.00278 -0.00000 0.00004 0.00001 0.00006 0.00283 D85 -3.06521 0.00000 0.00056 0.00039 0.00095 -3.06426 D86 0.07781 -0.00000 0.00039 0.00046 0.00085 0.07866 D87 0.08235 0.00000 0.00050 0.00046 0.00096 0.08331 D88 -3.05781 -0.00000 0.00033 0.00053 0.00086 -3.05695 D89 -3.13564 -0.00000 -0.00013 0.00009 -0.00003 -3.13567 D90 0.01116 0.00000 0.00004 0.00007 0.00011 0.01126 D91 0.00453 0.00000 0.00004 0.00002 0.00006 0.00460 D92 -3.13186 0.00000 0.00021 -0.00001 0.00020 -3.13166 D93 3.13669 0.00000 0.00012 -0.00008 0.00004 3.13672 D94 -0.00381 0.00000 0.00007 -0.00006 0.00002 -0.00380 D95 -0.00351 -0.00000 -0.00005 -0.00001 -0.00006 -0.00357 D96 3.13918 -0.00000 -0.00009 0.00001 -0.00008 3.13910 D97 -0.00230 -0.00000 -0.00004 -0.00000 -0.00004 -0.00234 D98 -3.14144 0.00000 0.00010 -0.00004 0.00006 -3.14138 D99 3.13417 -0.00000 -0.00020 0.00002 -0.00018 3.13399 D100 -0.00497 -0.00000 -0.00006 -0.00001 -0.00008 -0.00505 D101 -0.00100 0.00000 0.00004 -0.00003 0.00001 -0.00099 D102 -3.14113 0.00000 0.00009 -0.00004 0.00005 -3.14108 D103 3.13815 -0.00000 -0.00010 0.00001 -0.00009 3.13806 D104 -0.00198 -0.00000 -0.00004 -0.00000 -0.00005 -0.00203 D105 0.00201 -0.00000 -0.00004 0.00003 -0.00001 0.00200 D106 -3.14076 0.00000 0.00003 -0.00000 0.00003 -3.14073 D107 -3.14105 -0.00000 -0.00010 0.00005 -0.00005 -3.14109 D108 -0.00062 -0.00000 -0.00002 0.00001 -0.00001 -0.00063 D109 0.00027 0.00000 0.00005 -0.00001 0.00003 0.00031 D110 3.14076 0.00000 0.00009 -0.00004 0.00005 3.14081 D111 -3.14014 -0.00000 -0.00003 0.00002 -0.00001 -3.14015 D112 0.00035 0.00000 0.00002 -0.00000 0.00002 0.00036 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003543 0.000006 NO RMS Displacement 0.000683 0.000004 NO Predicted change in Energy=-1.425499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649121 5.300032 7.297907 2 9 0 -1.111932 7.919300 3.843782 3 9 0 3.888190 9.620435 3.884666 4 8 0 3.115699 5.624274 4.903844 5 1 0 3.257003 5.387584 3.965559 6 7 0 5.254163 7.458765 0.949465 7 7 0 4.347757 6.054502 2.457126 8 7 0 4.950361 7.089258 3.081355 9 7 0 2.054724 7.542572 8.479404 10 7 0 -0.391073 9.414462 15.446073 11 6 0 4.553205 6.322003 1.180085 12 6 0 5.482296 7.915691 2.169132 13 6 0 4.939589 7.173729 4.533814 14 6 0 3.540169 6.926783 5.063323 15 6 0 2.419437 8.005011 4.927817 16 6 0 1.063701 7.508362 4.596244 17 6 0 0.116992 8.358680 4.155651 18 6 0 0.345022 9.790043 4.256498 19 6 0 1.632524 10.179418 4.202665 20 6 0 2.658194 9.344035 4.365645 21 6 0 3.076193 7.577498 6.296750 22 6 0 2.297291 6.917396 7.365199 23 6 0 1.011081 5.521832 8.873211 24 6 0 1.324695 6.764767 9.351554 25 6 0 0.953771 7.318418 10.667688 26 6 0 0.292326 6.537568 11.625176 27 6 0 -0.056750 7.071764 12.855112 28 6 0 0.257879 8.405279 13.143997 29 6 0 0.921506 9.195094 12.198987 30 6 0 1.264921 8.650155 10.970788 31 6 0 -0.101627 8.964231 14.419152 32 1 0 4.184374 5.675258 0.397237 33 1 0 6.010690 8.819127 2.437098 34 1 0 0.834854 6.457588 4.724239 35 1 0 -0.486845 10.425878 4.554412 36 1 0 3.703393 8.371689 6.689425 37 1 0 0.448065 4.732649 9.349512 38 1 0 0.049675 5.501544 11.415768 39 1 0 -0.568164 6.464000 13.592865 40 1 0 1.162824 10.226686 12.429484 41 1 0 1.778333 9.252443 10.230963 42 1 0 5.326272 8.148547 4.819855 43 1 0 5.585103 6.391651 4.942473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139548 0.000000 3 F 5.943865 5.281738 0.000000 4 O 2.826220 4.925824 4.195804 0.000000 5 H 3.701012 5.050942 4.280418 0.977941 0.000000 6 N 7.613092 7.008304 3.892827 4.855461 4.168365 7 N 5.593302 5.933674 3.868456 2.772994 1.977346 8 N 5.646133 6.166170 2.860135 2.972142 2.558314 9 N 2.566989 5.626600 5.365700 4.194062 5.144341 10 N 9.353263 11.720422 12.329666 11.738891 12.701433 11 C 6.848786 6.460682 4.317019 4.052114 3.211253 12 C 6.916591 6.803551 2.896615 4.281358 3.817120 13 C 4.688083 6.136198 2.741022 2.421633 2.518794 14 C 3.348992 4.910643 2.960762 1.379180 1.911650 15 C 3.677991 3.695002 2.419711 2.480577 2.911766 16 C 3.538138 2.338471 3.597907 2.802695 3.115452 17 C 4.645053 1.341853 3.985900 4.126622 4.327033 18 C 5.577726 2.406809 3.566660 5.044733 5.286391 19 C 5.778339 3.573369 2.345553 4.841569 5.065257 20 C 5.096111 4.063995 1.349307 3.786237 4.021461 21 C 2.868048 4.865621 3.263600 2.399340 3.203571 22 C 1.743708 5.002698 4.685242 2.898314 3.849536 23 C 1.714023 5.962398 7.068373 4.493972 5.398818 24 C 2.543259 6.132344 6.679313 4.928543 5.885523 25 C 3.989088 7.154990 7.740769 6.384822 7.345171 26 C 4.700814 8.026906 9.074680 7.347234 8.293462 27 C 6.077134 9.112398 10.125571 8.682299 9.635433 28 C 6.764235 9.413105 10.019530 9.154301 10.116568 29 C 6.302501 8.693214 8.837990 8.413343 9.367017 30 C 4.986080 7.548363 7.618144 7.027741 7.980351 31 C 8.197780 10.674785 11.283823 10.585253 11.547744 32 H 7.361219 6.705613 5.273927 4.631865 3.698067 33 H 7.418542 7.315749 2.691199 4.967182 4.657733 34 H 2.937130 2.588780 4.475640 2.434938 2.754507 35 H 6.193820 2.679303 4.498692 6.012971 6.304566 36 H 3.745045 5.611568 3.075742 3.328960 4.064922 37 H 2.444083 6.549916 8.098732 5.260725 6.107865 38 H 4.422174 8.033047 9.403030 7.198661 8.112063 39 H 6.774783 9.872092 11.138731 9.474971 10.415162 40 H 7.130322 9.176754 8.989387 9.034997 9.971987 41 H 4.923522 7.136314 6.697941 6.582580 7.508588 42 H 5.270314 6.515807 2.260335 3.356432 3.554520 43 H 4.715045 6.956372 3.797831 2.586177 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181896 6.613637 6.142405 0.000000 10 N 15.679448 14.228794 13.668348 7.617110 0.000000 11 C 1.355270 1.320832 2.088358 7.811034 15.411930 12 C 1.322276 2.198668 1.340932 7.190758 14.595203 13 C 3.609399 2.432194 1.454953 4.901650 12.349665 14 C 4.488275 2.864496 2.437875 3.775626 11.377377 15 C 4.915419 3.691506 3.263986 3.600088 10.978124 16 C 5.555306 4.180258 4.192453 4.007771 11.111632 17 C 6.122091 5.108189 5.111457 4.807877 11.351054 18 C 6.361681 5.763149 5.466657 5.080073 11.220048 19 C 5.576875 5.237779 4.670596 5.041995 11.449643 20 C 4.686532 4.161501 3.462290 4.531275 11.492557 21 C 5.775042 4.321934 3.753618 2.410103 9.955223 22 C 7.085042 5.388709 5.041789 1.300437 8.874861 23 C 9.194630 7.251434 7.177767 2.308173 7.766667 24 C 9.301476 7.561516 7.250251 1.377886 6.863520 25 C 10.628120 8.973849 8.577744 2.459864 5.388410 26 C 11.808439 10.036584 9.746719 3.743256 4.831439 27 C 13.042239 11.338105 10.981703 4.881271 3.509000 28 C 13.212318 11.681715 11.180700 5.072607 2.595986 29 C 12.179430 10.793812 10.188102 4.224963 3.509209 30 C 10.851746 9.419328 8.846583 2.838578 4.832665 31 C 14.573379 13.090211 12.553236 6.477003 1.158039 32 H 2.151814 2.100872 3.128997 8.564093 16.167369 33 H 2.153130 3.226282 2.128805 7.334080 14.511045 34 H 5.897590 4.200329 4.476100 4.094697 11.189447 35 H 7.399904 6.846964 6.547224 5.493504 10.938940 36 H 6.015435 4.867948 4.027124 2.570909 9.722701 37 H 10.054406 8.028691 8.069328 3.351732 7.732502 38 H 11.851621 9.951711 9.797959 4.099787 5.634584 39 H 13.955093 12.179437 11.888520 5.847251 3.488691 40 H 12.497651 11.269377 10.562973 4.858301 3.489142 41 H 10.071986 8.789842 8.115296 2.463333 5.650658 42 H 3.932038 3.305299 2.070214 4.945960 12.132892 43 H 4.146368 2.796720 2.086459 5.128165 12.457033 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537077 0.000000 14 C 4.058514 3.623001 1.516488 0.000000 15 C 4.629360 4.123036 2.682803 1.561082 0.000000 16 C 5.025358 5.057743 3.890807 2.586367 1.481425 17 C 5.716820 5.738378 4.980417 3.819992 2.454093 18 C 6.261024 5.853364 5.294529 4.365568 2.817837 19 C 5.704911 4.907185 4.481128 3.867748 2.423453 20 C 4.782419 3.852322 3.153295 2.666035 1.471743 21 C 5.471571 4.789670 2.596771 1.469710 1.577363 22 C 6.610542 6.175756 3.881261 2.616002 2.671826 23 C 8.507121 8.406367 6.082130 4.783871 4.869885 24 C 8.797284 8.378392 6.036996 4.829441 4.722935 25 C 10.196243 9.648302 7.316563 6.184799 5.963699 26 C 11.282796 10.874364 8.502304 7.331977 7.178621 27 C 12.574581 12.065796 9.706586 8.583171 8.357300 28 C 12.881189 12.164781 9.877772 8.846280 8.505184 29 C 11.952409 11.092145 8.887395 7.932234 7.518644 30 C 10.587302 9.787484 7.557623 6.560862 6.186002 31 C 14.280116 13.503430 11.240092 10.244287 9.867183 32 H 1.080356 3.137476 4.463971 4.873774 5.391559 33 H 3.152771 1.080371 2.872422 4.072038 4.445624 34 H 5.138632 5.500305 4.171087 2.766560 2.224155 35 H 7.323249 6.900814 6.326379 5.359058 3.800855 36 H 5.939378 4.879086 2.758613 2.181422 2.210489 37 H 9.279965 9.329153 7.023076 5.722477 5.843461 38 H 11.212678 10.992805 8.606321 7.387044 7.346879 39 H 13.428540 13.008350 10.625699 9.478695 9.294274 40 H 12.381042 11.369845 9.269634 8.414360 7.924009 41 H 9.909883 8.972145 6.839013 5.934414 5.485477 42 H 4.145096 2.665502 1.087020 2.177646 2.912378 43 H 3.901951 3.166179 1.093315 2.117244 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452917 0.000000 19 C 2.759167 2.369416 1.346169 0.000000 20 C 2.442392 2.733630 2.358304 1.332827 0.000000 21 C 2.635645 3.735160 4.064145 3.638593 2.650385 22 C 3.088381 4.139106 4.661273 4.591767 3.875068 23 C 4.716092 5.576959 6.322602 6.625202 6.135175 24 C 4.820169 5.567451 6.005967 6.185924 5.769760 25 C 6.075410 6.647479 6.898033 7.102292 6.835490 26 C 7.137461 7.690318 8.054736 8.375731 8.134763 27 C 8.345953 8.795849 9.026994 9.347513 9.198108 28 C 8.632375 8.989571 8.995154 9.218711 9.148893 29 C 7.788902 8.126628 7.985576 8.087992 8.024931 30 C 6.479120 6.917282 6.872208 6.948473 6.786059 31 C 9.998353 10.283674 10.205929 10.433627 10.432347 32 H 5.543512 6.153862 6.823927 6.425004 5.615818 33 H 5.554522 6.156388 6.029319 4.912836 3.903082 34 H 1.082996 2.110158 3.400584 3.841918 3.432890 35 H 3.304216 2.190192 1.088596 2.162450 3.331259 36 H 3.477746 4.391179 4.382866 3.706799 2.727242 37 H 5.538696 6.343020 7.178206 7.586849 7.140622 38 H 7.180633 7.802375 8.350665 8.741669 8.442355 39 H 9.202873 9.649884 9.953101 10.335532 10.190465 40 H 8.292091 8.546317 8.225397 8.240352 8.248679 41 H 5.941598 6.361469 6.167465 6.100896 5.931653 42 H 4.316173 5.255656 5.274915 4.260180 2.958739 43 H 4.670117 5.864173 6.283158 5.524254 4.197153 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889550 2.424054 0.000000 24 C 3.613876 2.216945 1.368230 0.000000 25 C 4.865891 3.587799 2.539912 1.475237 0.000000 26 C 6.101106 4.723511 3.020205 2.507342 1.401435 27 C 7.285823 5.975323 4.404326 3.778566 2.422151 28 C 7.450698 6.306148 5.207801 4.267552 2.792425 29 C 6.488119 5.517807 4.955972 3.765226 2.422360 30 C 5.126200 4.131406 3.775006 2.485997 1.400788 31 C 8.831477 7.726745 6.621608 5.705487 4.230372 32 H 6.296891 7.325059 9.051821 9.462800 10.891232 33 H 5.004981 6.456941 8.791576 8.601665 9.775847 34 H 2.958140 3.053656 4.256838 4.663298 6.006643 35 H 4.883057 5.287852 6.704139 6.300633 7.007412 36 H 1.085502 2.132783 4.487667 3.915014 4.949382 37 H 4.931488 3.482852 1.080120 2.213140 2.946105 38 H 6.298710 4.843917 2.718329 2.735396 2.162879 39 H 8.231313 6.870243 5.065257 4.654256 3.406314 40 H 6.949072 6.155111 5.899640 4.635164 3.406706 41 H 4.468547 3.732876 4.043467 2.677252 2.147343 42 H 2.751394 4.143577 6.476897 6.201915 7.348811 43 H 3.087868 4.117732 6.093354 6.142498 7.422010 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407560 1.400252 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437947 2.455449 3.722541 32 H 11.914623 13.233897 13.614341 12.740363 11.365439 33 H 11.060108 12.182041 12.161571 11.015245 9.766000 34 H 6.922693 8.202638 8.661335 7.960736 6.634131 35 H 8.106896 8.963073 8.855416 7.870058 6.884167 36 H 6.273836 7.337860 7.316707 6.226730 4.934953 37 H 2.908718 4.244471 5.284174 5.315738 4.317713 38 H 1.084471 2.132751 3.385528 3.875026 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150272 41 H 3.394494 3.874151 3.393410 2.147221 1.083367 42 H 8.616742 9.731482 9.749146 8.657298 7.387838 43 H 8.526037 9.741813 9.984939 9.070029 7.752767 31 32 33 34 35 31 C 0.000000 32 H 15.026685 0.000000 33 H 13.451807 4.168978 0.000000 34 H 10.057415 5.527591 6.131652 0.000000 35 H 9.979875 7.853075 7.020159 4.186055 0.000000 36 H 8.635854 6.862486 4.858611 3.969164 5.131868 37 H 6.626439 9.746371 9.768499 4.951583 7.501993 38 H 4.586219 11.770045 11.276373 6.804932 8.462572 39 H 2.674240 14.047539 13.163552 8.978922 9.868978 40 H 2.674212 13.214395 11.195125 8.583966 8.048468 41 H 4.599809 10.737200 8.879468 6.247030 6.223441 42 H 11.057754 5.194289 2.568198 4.800137 6.248921 43 H 11.347445 4.809826 3.514352 4.755716 7.300283 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.627648 2.240387 0.000000 39 H 8.339243 4.694289 2.459227 0.000000 40 H 6.545517 6.338892 4.959202 4.302044 0.000000 41 H 4.126025 4.793236 4.296657 4.958210 2.482236 42 H 2.485722 7.482182 8.851846 10.702700 8.919608 43 H 3.242410 6.968747 8.563692 10.615895 9.503651 41 42 43 41 H 0.000000 42 H 6.564034 0.000000 43 H 7.116443 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278183 0.0637801 0.0619106 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4408546087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.001198 0.000738 -0.000523 Rot= 1.000000 -0.000015 0.000001 0.000041 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1998 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2346 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000000014 -0.000001245 2 9 0.000000625 0.000001651 0.000000039 3 9 0.000000199 0.000001568 0.000000988 4 8 0.000000255 0.000000832 -0.000000729 5 1 0.000000166 0.000001371 -0.000000852 6 7 0.000000091 0.000002070 0.000000778 7 7 0.000000299 0.000001586 -0.000000644 8 7 0.000000025 0.000001320 0.000000573 9 7 -0.000000140 -0.000000575 0.000000099 10 7 -0.000000647 -0.000003443 0.000000955 11 6 0.000000621 0.000002886 -0.000000830 12 6 0.000000894 0.000002231 -0.000000567 13 6 0.000000513 0.000000915 0.000000363 14 6 -0.000000460 0.000000804 -0.000000032 15 6 0.000000601 0.000001303 -0.000000194 16 6 0.000000103 0.000000944 -0.000000115 17 6 -0.000000304 0.000001334 -0.000000246 18 6 -0.000000553 0.000001014 0.000000626 19 6 0.000000727 0.000001361 0.000001107 20 6 0.000000421 0.000000641 0.000001096 21 6 0.000000126 0.000000161 0.000000087 22 6 0.000000252 -0.000000598 -0.000000593 23 6 -0.000000476 -0.000001202 -0.000000518 24 6 -0.000000210 -0.000000936 -0.000000625 25 6 -0.000000298 -0.000001550 -0.000000121 26 6 -0.000000748 -0.000002237 -0.000000091 27 6 -0.000000522 -0.000002826 -0.000000474 28 6 -0.000000510 -0.000002452 0.000000551 29 6 -0.000000211 -0.000002311 0.000000349 30 6 -0.000000105 -0.000001312 0.000000532 31 6 -0.000000429 -0.000003545 -0.000000265 32 1 0.000000396 0.000002783 -0.000000555 33 1 0.000000284 0.000001924 0.000000986 34 1 0.000000130 0.000000973 -0.000000558 35 1 0.000000229 0.000000945 0.000001255 36 1 0.000000025 0.000000072 0.000000429 37 1 -0.000000308 -0.000000947 -0.000001484 38 1 -0.000000299 -0.000001755 -0.000001163 39 1 -0.000000502 -0.000002830 -0.000000725 40 1 -0.000000356 -0.000002320 0.000001062 41 1 -0.000000255 -0.000001445 0.000000714 42 1 0.000000161 0.000000776 0.000000438 43 1 0.000000008 0.000000805 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000656 RMS 0.000000161 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 120 122 123 124 131 132 134 136 137 156 157 164 165 166 167 173 174 175 182 184 186 188 193 195 196 198 199 200 DE= -1.41D-08 DEPred=-1.43D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 2.18D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00007 0.00156 0.00234 0.00279 0.00537 Eigenvalues --- 0.00681 0.01127 0.01210 0.01523 0.01667 Eigenvalues --- 0.01808 0.01838 0.01841 0.01928 0.01980 Eigenvalues --- 0.02073 0.02100 0.02116 0.02138 0.02151 Eigenvalues --- 0.02164 0.02206 0.02209 0.02247 0.02348 Eigenvalues --- 0.02421 0.02495 0.02567 0.02706 0.03127 Eigenvalues --- 0.03460 0.03545 0.03574 0.04677 0.05249 Eigenvalues --- 0.05387 0.05606 0.06102 0.06650 0.06999 Eigenvalues --- 0.07242 0.07791 0.08627 0.09675 0.11281 Eigenvalues --- 0.11645 0.12819 0.13754 0.14158 0.14649 Eigenvalues --- 0.15037 0.15251 0.15792 0.15901 0.15982 Eigenvalues --- 0.16088 0.16961 0.17504 0.18173 0.19769 Eigenvalues --- 0.20680 0.21653 0.22119 0.22407 0.22652 Eigenvalues --- 0.23470 0.23610 0.23917 0.24278 0.24622 Eigenvalues --- 0.24936 0.25678 0.26800 0.27653 0.27809 Eigenvalues --- 0.28317 0.29339 0.29763 0.30850 0.32188 Eigenvalues --- 0.32482 0.32998 0.34010 0.34310 0.34588 Eigenvalues --- 0.34857 0.35089 0.35310 0.35382 0.35407 Eigenvalues --- 0.35484 0.35624 0.35718 0.35806 0.35905 Eigenvalues --- 0.36313 0.37209 0.37504 0.39672 0.42577 Eigenvalues --- 0.42895 0.43024 0.43562 0.45777 0.45969 Eigenvalues --- 0.46024 0.47067 0.47903 0.48272 0.49198 Eigenvalues --- 0.49610 0.51203 0.51246 0.52064 0.52389 Eigenvalues --- 0.54262 0.54700 0.55980 0.59285 0.60179 Eigenvalues --- 0.62528 0.66906 1.29107 Eigenvalue 1 is 6.93D-05 Eigenvector: D87 D88 D85 D86 D83 1 -0.50484 -0.50347 -0.47955 -0.47819 -0.06259 D92 D90 D4 D99 D84 1 -0.06030 -0.05895 0.04971 0.04692 -0.03833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.34227793D-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=F Rises=F RFO-DIIS coefs: 0.84343 0.15657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011725 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53574 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00001 0.00001 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06607 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 0.00000 0.00002 -0.00002 -0.00000 2.95002 R22 2.77735 -0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00001 0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00001 -0.00001 0.00000 2.98078 R26 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00001 0.00001 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00001 -0.00001 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78779 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61846 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00001 0.00001 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 0.00000 0.00000 -0.00000 0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09747 A7 2.27350 0.00000 -0.00001 0.00000 -0.00000 2.27349 A8 1.94956 0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00001 0.00000 2.21697 A14 2.14202 -0.00000 0.00001 -0.00001 -0.00000 2.14202 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 -0.00000 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2.11659 A59 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 -0.00001 0.00001 0.00000 2.10130 A63 2.07526 0.00000 0.00001 -0.00001 -0.00000 2.07526 A64 2.08710 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 -0.00000 0.00000 0.00000 2.10225 A66 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 0.00000 0.00000 -0.00000 0.00000 2.08729 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 0.00000 0.00000 2.10251 A73 2.10619 -0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 -0.00000 0.00000 3.14169 A77 3.14164 0.00000 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0.00001 -0.00000 -0.86381 D37 2.91985 0.00000 -0.00001 0.00001 0.00000 2.91985 D38 1.61575 -0.00000 -0.00001 0.00001 -0.00000 1.61575 D39 -0.03983 -0.00000 0.00001 -0.00001 0.00000 -0.03983 D40 -2.56005 -0.00000 0.00001 -0.00002 -0.00001 -2.56006 D41 2.45083 -0.00000 0.00001 -0.00001 -0.00000 2.45083 D42 -0.06939 -0.00000 0.00000 -0.00001 -0.00001 -0.06940 D43 0.07409 0.00000 -0.00001 0.00000 -0.00000 0.07408 D44 2.66964 0.00000 0.00001 -0.00001 0.00000 2.66964 D45 -2.39755 0.00000 -0.00001 0.00001 -0.00000 -2.39756 D46 0.19800 0.00000 0.00001 -0.00001 0.00000 0.19800 D47 -2.86955 -0.00000 -0.00001 -0.00001 -0.00002 -2.86956 D48 0.28715 -0.00000 -0.00000 -0.00001 -0.00001 0.28714 D49 -0.28054 0.00000 0.00000 -0.00001 -0.00001 -0.28055 D50 2.87616 0.00000 0.00000 -0.00001 -0.00000 2.87615 D51 2.30015 -0.00000 0.00001 -0.00002 -0.00002 2.30013 D52 -0.82634 -0.00000 0.00001 -0.00002 -0.00001 -0.82636 D53 0.06115 -0.00000 0.00001 0.00001 0.00002 0.06116 D54 3.06599 0.00000 0.00000 0.00001 0.00002 3.06601 D55 -2.48520 -0.00000 0.00000 0.00000 0.00001 -2.48519 D56 0.51965 -0.00000 0.00000 0.00001 0.00001 0.51966 D57 1.22828 -0.00000 0.00000 0.00001 0.00002 1.22830 D58 -2.05005 0.00000 0.00000 0.00002 0.00002 -2.05004 D59 -0.20680 -0.00000 -0.00000 0.00000 0.00000 -0.20680 D60 -2.55869 -0.00000 0.00001 -0.00000 0.00000 -2.55869 D61 2.32189 -0.00000 -0.00000 -0.00001 -0.00001 2.32188 D62 -0.03000 -0.00000 0.00001 -0.00002 -0.00001 -0.03001 D63 3.13388 0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21011 -0.00000 0.00000 -0.00001 -0.00000 -0.21012 D65 -0.02292 -0.00000 -0.00000 0.00000 -0.00000 -0.02292 D66 2.91627 -0.00000 0.00000 -0.00001 -0.00001 2.91626 D67 -2.83403 -0.00000 -0.00000 0.00001 0.00000 -2.83403 D68 0.50737 0.00000 -0.00002 0.00003 0.00001 0.50738 D69 0.50584 0.00000 -0.00001 0.00001 0.00001 0.50585 D70 -2.43595 0.00000 -0.00003 0.00004 0.00001 -2.43593 D71 -0.27010 0.00000 0.00001 -0.00001 -0.00000 -0.27010 D72 2.65669 -0.00000 0.00003 -0.00004 -0.00001 2.65667 D73 2.74736 -0.00000 -0.00001 0.00001 -0.00000 2.74735 D74 -0.25195 -0.00000 -0.00001 0.00000 -0.00000 -0.25196 D75 -0.11184 -0.00000 0.00006 -0.00003 0.00002 -0.11182 D76 3.01648 0.00000 0.00007 -0.00003 0.00003 3.01652 D77 1.20780 0.00000 0.00006 -0.00004 0.00002 1.20782 D78 -1.94706 0.00000 0.00007 -0.00003 0.00003 -1.94703 D79 -2.72925 -0.00000 0.00004 -0.00002 0.00002 -2.72923 D80 0.39907 0.00000 0.00005 -0.00002 0.00003 0.39910 D81 0.00800 0.00000 -0.00002 0.00001 -0.00001 0.00799 D82 -3.13933 0.00000 -0.00002 0.00002 0.00000 -3.13933 D83 -3.13302 0.00000 -0.00001 -0.00001 -0.00002 -3.13304 D84 0.00283 0.00000 -0.00001 -0.00000 -0.00001 0.00282 D85 -3.06426 -0.00000 -0.00015 -0.00005 -0.00020 -3.06446 D86 0.07866 -0.00000 -0.00013 -0.00007 -0.00020 0.07846 D87 0.08331 -0.00000 -0.00015 -0.00006 -0.00021 0.08310 D88 -3.05695 -0.00000 -0.00013 -0.00008 -0.00021 -3.05716 D89 -3.13567 -0.00000 0.00001 -0.00002 -0.00001 -3.13568 D90 0.01126 0.00000 -0.00002 -0.00001 -0.00003 0.01124 D91 0.00460 -0.00000 -0.00001 -0.00000 -0.00001 0.00458 D92 -3.13166 0.00000 -0.00003 0.00001 -0.00003 -3.13168 D93 3.13672 -0.00000 -0.00001 0.00001 0.00001 3.13673 D94 -0.00380 0.00000 -0.00000 0.00001 0.00001 -0.00379 D95 -0.00357 -0.00000 0.00001 0.00000 0.00001 -0.00356 D96 3.13910 0.00000 0.00001 -0.00000 0.00001 3.13911 D97 -0.00234 0.00000 0.00001 0.00000 0.00001 -0.00234 D98 -3.14138 0.00000 -0.00001 0.00001 -0.00000 -3.14138 D99 3.13399 0.00000 0.00003 -0.00001 0.00002 3.13401 D100 -0.00505 -0.00000 0.00001 0.00000 0.00001 -0.00503 D101 -0.00099 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00001 0.00001 -0.00000 -3.14108 D103 3.13806 -0.00000 0.00001 -0.00000 0.00001 3.13807 D104 -0.00203 -0.00000 0.00001 -0.00000 0.00001 -0.00203 D105 0.00200 0.00000 0.00000 -0.00001 -0.00000 0.00200 D106 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 0.00001 -0.00001 -0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00031 0.00000 -0.00001 0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00001 0.00001 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-3.748481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649227 5.299993 7.297939 2 9 0 -1.111946 7.919210 3.843847 3 9 0 3.888137 9.620461 3.884655 4 8 0 3.115753 5.624271 4.903850 5 1 0 3.257048 5.387584 3.965562 6 7 0 5.254114 7.458801 0.949441 7 7 0 4.347772 6.054515 2.457118 8 7 0 4.950354 7.089291 3.081336 9 7 0 2.054740 7.542565 8.479401 10 7 0 -0.391110 9.414514 15.446031 11 6 0 4.553192 6.322020 1.180074 12 6 0 5.482252 7.915737 2.169102 13 6 0 4.939602 7.173767 4.533795 14 6 0 3.540195 6.926790 5.063322 15 6 0 2.419440 8.004993 4.927824 16 6 0 1.063710 7.508315 4.596266 17 6 0 0.116973 8.358615 4.155699 18 6 0 0.344970 9.789982 4.256563 19 6 0 1.632463 10.179385 4.202708 20 6 0 2.658157 9.344026 4.365658 21 6 0 3.076218 7.577496 6.296752 22 6 0 2.297340 6.917380 7.365209 23 6 0 1.011165 5.521796 8.873235 24 6 0 1.324727 6.764753 9.351558 25 6 0 0.953776 7.318419 10.667680 26 6 0 0.292135 6.537640 11.625090 27 6 0 -0.056950 7.071847 12.855019 28 6 0 0.257861 8.405304 13.143972 29 6 0 0.921676 9.195050 12.199036 30 6 0 1.265100 8.650101 10.970845 31 6 0 -0.101655 8.964269 14.419118 32 1 0 4.184367 5.675262 0.397233 33 1 0 6.010622 8.819191 2.437060 34 1 0 0.834890 6.457534 4.724256 35 1 0 -0.486903 10.425792 4.554511 36 1 0 3.703403 8.371703 6.689420 37 1 0 0.448187 4.732591 9.349545 38 1 0 0.049324 5.501665 11.415623 39 1 0 -0.568517 6.464138 13.592711 40 1 0 1.163130 10.226600 12.429585 41 1 0 1.778656 9.252336 10.231078 42 1 0 5.326265 8.148595 4.819826 43 1 0 5.585141 6.391706 4.942446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139564 0.000000 3 F 5.943876 5.281737 0.000000 4 O 2.826220 4.925829 4.195815 0.000000 5 H 3.701012 5.050946 4.280428 0.977941 0.000000 6 N 7.613087 7.008301 3.892833 4.855454 4.168357 7 N 5.593299 5.933686 3.868474 2.772991 1.977342 8 N 5.646128 6.166171 2.860148 2.972137 2.558309 9 N 2.566987 5.626555 5.365695 4.194063 5.144339 10 N 9.353270 11.720332 12.329630 11.738893 12.701431 11 C 6.848782 6.460689 4.317032 4.052109 3.211247 12 C 6.916586 6.803546 2.896620 4.281353 3.817115 13 C 4.688079 6.136200 2.741035 2.421632 2.518794 14 C 3.348991 4.910645 2.960774 1.379180 1.911649 15 C 3.678001 3.695003 2.419713 2.480577 2.911763 16 C 3.538156 2.338471 3.597907 2.802697 3.115448 17 C 4.645066 1.341853 3.985900 4.126626 4.327036 18 C 5.577728 2.406808 3.566662 5.044736 5.286395 19 C 5.778339 3.573367 2.345553 4.841571 5.065261 20 C 5.096117 4.063996 1.349307 3.786241 4.021464 21 C 2.868047 4.865617 3.263607 2.399339 3.203570 22 C 1.743707 5.002688 4.685247 2.898313 3.849534 23 C 1.714024 5.962377 7.068377 4.493975 5.398820 24 C 2.543260 6.132293 6.679308 4.928547 5.885525 25 C 3.989091 7.154918 7.740755 6.384827 7.345172 26 C 4.700820 8.026701 9.074654 7.347254 8.293474 27 C 6.077141 9.112203 10.125540 8.682316 9.635442 28 C 6.764241 9.413021 10.019504 9.154305 10.116568 29 C 6.302504 8.693248 8.837975 8.413334 9.367009 30 C 4.986082 7.548420 7.618137 7.027730 7.980342 31 C 8.197786 10.674698 11.283791 10.585255 11.547744 32 H 7.361216 6.705623 5.273941 4.631860 3.698061 33 H 7.418535 7.315736 2.691191 4.967175 4.657726 34 H 2.937157 2.588781 4.475640 2.434936 2.754497 35 H 6.193808 2.679304 4.498693 6.012966 6.304567 36 H 3.745042 5.611561 3.075748 3.328960 4.064923 37 H 2.444080 6.549905 8.098737 5.260723 6.107862 38 H 4.422181 8.032737 9.403002 7.198695 8.112084 39 H 6.774790 9.871824 11.138693 9.474995 10.415177 40 H 7.130325 9.176868 8.989376 9.034979 9.971972 41 H 4.923522 7.136492 6.697948 6.582556 7.508571 42 H 5.270312 6.515805 2.260342 3.356432 3.554520 43 H 4.715040 6.956376 3.797842 2.586180 2.717091 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181889 6.613636 6.142405 0.000000 10 N 15.679429 14.228789 13.668342 7.617106 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411916 12 C 1.322275 2.198669 1.340933 7.190756 14.595189 13 C 3.609399 2.432195 1.454953 4.901658 12.349669 14 C 4.488270 2.864497 2.437872 3.775626 11.377371 15 C 4.915408 3.691506 3.263978 3.600075 10.978096 16 C 5.555292 4.180258 4.192445 4.007749 11.111592 17 C 6.122089 5.108201 5.111459 4.807835 11.350976 18 C 6.361694 5.763170 5.466667 5.080015 11.219937 19 C 5.576889 5.237799 4.670606 5.041948 11.449549 20 C 4.686534 4.161514 3.462294 4.531253 11.492504 21 C 5.775038 4.321934 3.753616 2.410102 9.955214 22 C 7.085036 5.388707 5.041786 1.300437 8.874859 23 C 9.194625 7.251434 7.177768 2.308173 7.766676 24 C 9.301470 7.561517 7.250253 1.377886 6.863522 25 C 10.628113 8.973850 8.577747 2.459863 5.388411 26 C 11.808441 10.036599 9.746746 3.743263 4.831440 27 C 13.042236 11.338116 10.981724 4.881275 3.509002 28 C 13.212305 11.681713 11.180698 5.072604 2.595986 29 C 12.179408 10.793798 10.188078 4.224953 3.509208 30 C 10.851727 9.419314 8.846558 2.838567 4.832664 31 C 14.573363 13.090207 12.553232 6.476999 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167353 33 H 2.153131 3.226283 2.128806 7.334075 14.511027 34 H 5.897567 4.200319 4.476086 4.094685 11.189426 35 H 7.399922 6.846985 6.547232 5.493424 10.938787 36 H 6.015434 4.867951 4.027125 2.570913 9.722691 37 H 10.054397 8.028686 8.069323 3.351734 7.732526 38 H 11.851633 9.951739 9.798010 4.099801 5.634585 39 H 13.955095 12.179455 11.888556 5.847258 3.488694 40 H 12.497622 11.269353 10.562932 4.858288 3.489139 41 H 10.071960 8.789816 8.115248 2.463313 5.650656 42 H 3.932036 3.305300 2.070214 4.945971 12.132895 43 H 4.146368 2.796719 2.086459 5.128183 12.457056 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537077 0.000000 14 C 4.058512 3.622997 1.516488 0.000000 15 C 4.629355 4.123025 2.682800 1.561081 0.000000 16 C 5.025351 5.057731 3.890806 2.586367 1.481426 17 C 5.716827 5.738374 4.980419 3.819994 2.454095 18 C 6.261044 5.853371 5.294533 4.365569 2.817836 19 C 5.704932 4.907193 4.481131 3.867748 2.423450 20 C 4.782429 3.852321 3.153298 2.666037 1.471743 21 C 5.471569 4.789667 2.596771 1.469709 1.577363 22 C 6.610538 6.175752 3.881261 2.616001 2.671826 23 C 8.507117 8.406365 6.082135 4.783873 4.869884 24 C 8.797280 8.378392 6.037007 4.829443 4.722924 25 C 10.196238 9.648301 7.316575 6.184801 5.963681 26 C 11.282795 10.874382 8.502357 7.331994 7.178574 27 C 12.574577 12.065808 9.706631 8.583183 8.357253 28 C 12.881180 12.164773 9.877780 8.846277 8.505160 29 C 11.952395 11.092118 8.887364 7.932217 7.518647 30 C 10.587290 9.787459 7.557589 6.560845 6.186014 31 C 14.280104 13.503419 11.240097 10.244282 9.867157 32 H 1.080356 3.137476 4.463971 4.873773 5.391555 33 H 3.152773 1.080372 2.872421 4.072032 4.445606 34 H 5.138614 5.500286 4.171082 2.766558 2.224155 35 H 7.323273 6.900824 6.326378 5.359051 3.800850 36 H 5.939380 4.879086 2.758615 2.181423 2.210488 37 H 9.279957 9.329147 7.023076 5.722476 5.843463 38 H 11.212684 10.992844 8.606411 7.387076 7.346811 39 H 13.428539 13.008374 10.625767 9.478716 9.294213 40 H 12.381024 11.369802 9.269575 8.414334 7.924030 41 H 9.909868 8.972100 6.838938 5.934382 5.485524 42 H 4.145095 2.665501 1.087020 2.177647 2.912374 43 H 3.901951 3.166180 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452917 0.000000 19 C 2.759163 2.369414 1.346169 0.000000 20 C 2.442392 2.733631 2.358307 1.332827 0.000000 21 C 2.635646 3.735156 4.064133 3.638582 2.650383 22 C 3.088380 4.139096 4.661252 4.591748 3.875062 23 C 4.716087 5.576941 6.322570 6.625177 6.135167 24 C 4.820146 5.567406 6.005906 6.185876 5.769738 25 C 6.075377 6.647416 6.897948 7.102225 6.835457 26 C 7.137360 7.690152 8.054547 8.375592 8.134693 27 C 8.345859 8.795691 9.026807 9.347373 9.198035 28 C 8.632337 8.989498 8.995052 9.218627 9.148847 29 C 7.788925 8.126650 7.985575 8.087978 8.024922 30 C 6.479158 6.917325 6.872231 6.948478 6.786062 31 C 9.998314 10.283598 10.205822 10.433537 10.432298 32 H 5.543507 6.153872 6.823951 6.425028 5.615830 33 H 5.554503 6.156375 6.029314 4.912832 3.903071 34 H 1.082996 2.110159 3.400583 3.841915 3.432890 35 H 3.304212 2.190191 1.088596 2.162450 3.331259 36 H 3.477745 4.391172 4.382850 3.706783 2.727236 37 H 5.538697 6.343011 7.178183 7.586830 7.140618 38 H 7.180477 7.802130 8.350402 8.741483 8.442260 39 H 9.202744 9.649671 9.952857 10.335353 10.190373 40 H 8.292155 8.546403 8.225467 8.240388 8.248694 41 H 5.941705 6.361617 6.167605 6.100987 5.931702 42 H 4.316169 5.255655 5.274914 4.260179 2.958737 43 H 4.670118 5.864177 6.283161 5.524255 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613877 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539917 1.475238 0.000000 26 C 6.101115 4.723520 3.020207 2.507345 1.401435 27 C 7.285827 5.975329 4.404330 3.778568 2.422151 28 C 7.450692 6.306147 5.207809 4.267554 2.792425 29 C 6.488104 5.517800 4.955982 3.765227 2.422360 30 C 5.126185 4.131399 3.775015 2.485998 1.400788 31 C 8.831469 7.726744 6.621616 5.705489 4.230372 32 H 6.296889 7.325054 9.051816 9.462793 10.891224 33 H 5.004974 6.456934 8.791572 8.601663 9.775843 34 H 2.958143 3.053662 4.256843 4.663287 6.006625 35 H 4.883034 5.287815 6.704085 6.300545 7.007293 36 H 1.085502 2.132783 4.487668 3.915018 4.949385 37 H 4.931488 3.482852 1.080120 2.213144 2.946117 38 H 6.298730 4.843932 2.718323 2.735399 2.162879 39 H 8.231323 6.870251 5.065260 4.654259 3.406315 40 H 6.949049 6.155101 5.899652 4.635164 3.406707 41 H 4.468521 3.732862 4.043477 2.677252 2.147343 42 H 2.751396 4.143580 6.476904 6.201929 7.348826 43 H 3.087870 4.117736 6.093366 6.142521 7.422037 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399019 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721585 2.455538 1.437947 2.455449 3.722540 32 H 11.914610 13.233882 13.614328 12.740354 11.365433 33 H 11.060130 12.182057 12.161559 11.015209 9.765965 34 H 6.922609 8.202564 8.661315 7.960771 6.634177 35 H 8.106647 8.962825 8.855274 7.870043 6.884180 36 H 6.273865 7.337881 7.316702 6.226699 4.934920 37 H 2.908721 4.244482 5.284195 5.315763 4.317736 38 H 1.084471 2.132750 3.385527 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408943 3.874889 40 H 3.874825 3.409114 2.155685 1.084226 2.150271 41 H 3.394494 3.874151 3.393410 2.147220 1.083366 42 H 8.616801 9.731532 9.749155 8.657264 7.387801 43 H 8.526133 9.741899 9.984965 9.069992 7.752722 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451792 4.168979 0.000000 34 H 10.057395 5.527573 6.131630 0.000000 35 H 9.979726 7.853105 7.020156 4.186051 0.000000 36 H 8.635846 6.862487 4.858608 3.969166 5.131840 37 H 6.626462 9.746361 9.768491 4.951592 7.501951 38 H 4.586219 11.770031 11.276420 6.804792 8.462235 39 H 2.674241 14.047522 13.163583 8.978814 9.868659 40 H 2.674210 13.214387 11.195067 8.584037 8.048545 41 H 4.599807 10.737198 8.879407 6.247136 6.223598 42 H 11.057759 5.194289 2.568194 4.800133 6.248915 43 H 11.347469 4.809825 3.514353 4.755715 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.627700 2.240368 0.000000 39 H 8.339277 4.694295 2.459226 0.000000 40 H 6.545466 6.338921 4.959202 4.302044 0.000000 41 H 4.125956 4.793260 4.296657 4.958210 2.482235 42 H 2.485727 7.482184 8.851942 10.702774 8.919541 43 H 3.242413 6.968750 8.563847 10.616019 9.503570 41 42 43 41 H 0.000000 42 H 6.563949 0.000000 43 H 7.116331 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4419575568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000177 -0.000126 0.000085 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2132 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2346 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000000498 -0.000000976 2 9 0.000000364 0.000001452 -0.000000108 3 9 0.000000450 0.000001135 0.000000970 4 8 0.000000024 0.000000858 -0.000000590 5 1 0.000000294 0.000001142 -0.000000988 6 7 0.000000568 0.000002745 0.000000083 7 7 0.000000170 0.000002047 -0.000000441 8 7 0.000000878 0.000001700 0.000000356 9 7 -0.000000034 -0.000000577 0.000000341 10 7 -0.000000517 -0.000003635 0.000000695 11 6 0.000000528 0.000002466 -0.000000483 12 6 -0.000000012 0.000001667 0.000000159 13 6 0.000000170 0.000000963 -0.000000319 14 6 0.000000140 0.000001155 -0.000000027 15 6 -0.000000077 0.000000675 0.000000273 16 6 0.000000103 0.000000963 -0.000000031 17 6 -0.000000010 0.000000993 0.000000148 18 6 0.000000824 0.000001684 0.000000915 19 6 0.000000018 0.000000806 0.000001105 20 6 -0.000000002 0.000001467 0.000000767 21 6 0.000000371 0.000000254 0.000000012 22 6 -0.000000719 -0.000000150 -0.000000195 23 6 -0.000000165 -0.000000722 -0.000001250 24 6 -0.000000174 -0.000000966 -0.000000411 25 6 -0.000000262 -0.000001692 -0.000000363 26 6 -0.000000373 -0.000001932 -0.000000709 27 6 -0.000000491 -0.000002326 -0.000000289 28 6 -0.000000382 -0.000002640 0.000000314 29 6 -0.000000423 -0.000002318 0.000000723 30 6 -0.000000256 -0.000001861 0.000000409 31 6 -0.000000696 -0.000003340 0.000000156 32 1 0.000000459 0.000002788 -0.000000688 33 1 0.000000353 0.000001726 0.000000750 34 1 0.000000161 0.000000920 -0.000000607 35 1 0.000000163 0.000001074 0.000000981 36 1 0.000000157 0.000000009 0.000000435 37 1 -0.000000238 -0.000000942 -0.000001252 38 1 -0.000000363 -0.000001983 -0.000001096 39 1 -0.000000494 -0.000002790 -0.000000696 40 1 -0.000000372 -0.000002388 0.000001071 41 1 -0.000000164 -0.000001404 0.000000599 42 1 0.000000095 0.000000800 0.000000483 43 1 0.000000097 0.000000677 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000112 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 201 DE= -8.09D-11 DEPred=-3.75D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 4.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00010 0.00139 0.00211 0.00246 0.00460 Eigenvalues --- 0.00686 0.01109 0.01214 0.01479 0.01609 Eigenvalues --- 0.01749 0.01823 0.01835 0.01960 0.01981 Eigenvalues --- 0.02044 0.02084 0.02101 0.02140 0.02152 Eigenvalues --- 0.02164 0.02199 0.02205 0.02239 0.02290 Eigenvalues --- 0.02409 0.02476 0.02571 0.02757 0.03204 Eigenvalues --- 0.03406 0.03524 0.03671 0.04576 0.05083 Eigenvalues --- 0.05464 0.05619 0.05920 0.06552 0.06850 Eigenvalues --- 0.07184 0.07942 0.08675 0.09566 0.11243 Eigenvalues --- 0.11610 0.12591 0.13572 0.14084 0.14441 Eigenvalues --- 0.15017 0.15108 0.15777 0.15885 0.15958 Eigenvalues --- 0.16053 0.17401 0.17469 0.18147 0.19410 Eigenvalues --- 0.20628 0.21634 0.22061 0.22205 0.22608 Eigenvalues --- 0.23535 0.23600 0.23839 0.24202 0.24522 Eigenvalues --- 0.24954 0.25814 0.26976 0.27677 0.27826 Eigenvalues --- 0.28289 0.29259 0.29728 0.30646 0.32069 Eigenvalues --- 0.32337 0.33083 0.34027 0.34325 0.34643 Eigenvalues --- 0.34866 0.35051 0.35254 0.35349 0.35395 Eigenvalues --- 0.35451 0.35589 0.35685 0.35823 0.35894 Eigenvalues --- 0.36255 0.37107 0.37550 0.39400 0.41785 Eigenvalues --- 0.42651 0.42915 0.43501 0.45407 0.45824 Eigenvalues --- 0.45965 0.46898 0.47725 0.48406 0.48693 Eigenvalues --- 0.49598 0.51185 0.51391 0.51700 0.52272 Eigenvalues --- 0.53854 0.54721 0.55880 0.59406 0.59903 Eigenvalues --- 0.62355 0.66944 1.28839 Eigenvalue 1 is 9.97D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50254 0.50232 0.47635 0.47613 0.06129 D90 D83 D78 D76 D80 1 0.06107 0.05890 -0.05608 -0.05573 -0.05244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.53305288D-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: 0.66152 0.33848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.95002 0.00000 0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51867 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78779 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 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D37 2.91985 0.00000 -0.00000 -0.00000 -0.00000 2.91985 D38 1.61575 -0.00000 0.00000 -0.00001 -0.00001 1.61574 D39 -0.03983 0.00000 -0.00000 -0.00001 -0.00001 -0.03984 D40 -2.56006 0.00000 0.00000 -0.00000 -0.00000 -2.56006 D41 2.45083 0.00000 0.00000 -0.00000 -0.00000 2.45083 D42 -0.06940 0.00000 0.00000 0.00000 0.00000 -0.06940 D43 0.07408 -0.00000 0.00000 -0.00001 -0.00000 0.07408 D44 2.66964 -0.00000 -0.00000 -0.00000 -0.00000 2.66964 D45 -2.39756 -0.00000 0.00000 0.00000 0.00000 -2.39755 D46 0.19800 -0.00000 -0.00000 0.00000 0.00000 0.19800 D47 -2.86956 0.00000 0.00001 -0.00001 -0.00000 -2.86956 D48 0.28714 0.00000 0.00000 -0.00001 -0.00000 0.28714 D49 -0.28055 0.00000 0.00000 -0.00001 -0.00001 -0.28055 D50 2.87615 -0.00000 0.00000 -0.00001 -0.00001 2.87615 D51 2.30013 0.00000 0.00001 -0.00001 -0.00000 2.30013 D52 -0.82636 -0.00000 0.00000 -0.00001 -0.00000 -0.82636 D53 0.06116 0.00000 -0.00001 0.00002 0.00001 0.06117 D54 3.06601 0.00000 -0.00001 0.00001 0.00001 3.06602 D55 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0.00000 0.00000 0.00001 0.00459 D92 -3.13168 0.00000 0.00001 0.00000 0.00001 -3.13167 D93 3.13673 -0.00000 -0.00000 -0.00000 -0.00001 3.13672 D94 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00356 -0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D96 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13910 D97 -0.00234 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13401 -0.00000 -0.00001 -0.00000 -0.00001 3.13400 D100 -0.00503 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D102 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D103 3.13807 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D104 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D105 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D106 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D107 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.064559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649188 5.300012 7.297925 2 9 0 -1.111948 7.919235 3.843833 3 9 0 3.888140 9.620447 3.884632 4 8 0 3.115742 5.624274 4.903854 5 1 0 3.257047 5.387579 3.965570 6 7 0 5.254137 7.458786 0.949446 7 7 0 4.347768 6.054515 2.457121 8 7 0 4.950369 7.089277 3.081342 9 7 0 2.054741 7.542570 8.479404 10 7 0 -0.391100 9.414490 15.446047 11 6 0 4.553198 6.322016 1.180077 12 6 0 5.482279 7.915717 2.169108 13 6 0 4.939600 7.173760 4.533800 14 6 0 3.540188 6.926794 5.063321 15 6 0 2.419434 8.004997 4.927820 16 6 0 1.063703 7.508325 4.596256 17 6 0 0.116972 8.358631 4.155688 18 6 0 0.344978 9.789998 4.256553 19 6 0 1.632472 10.179390 4.202701 20 6 0 2.658162 9.344027 4.365648 21 6 0 3.076208 7.577502 6.296750 22 6 0 2.297323 6.917390 7.365205 23 6 0 1.011135 5.521814 8.873225 24 6 0 1.324719 6.764761 9.351556 25 6 0 0.953779 7.318420 10.667683 26 6 0 0.292189 6.537621 11.625112 27 6 0 -0.056896 7.071823 12.855042 28 6 0 0.257865 8.405295 13.143980 29 6 0 0.921632 9.195061 12.199027 30 6 0 1.265056 8.650116 10.970833 31 6 0 -0.101651 8.964254 14.419129 32 1 0 4.184363 5.675264 0.397236 33 1 0 6.010666 8.819160 2.437064 34 1 0 0.834878 6.457544 4.724243 35 1 0 -0.486894 10.425813 4.554499 36 1 0 3.703396 8.371706 6.689418 37 1 0 0.448144 4.732617 9.349533 38 1 0 0.049422 5.501633 11.415659 39 1 0 -0.568422 6.464099 13.592751 40 1 0 1.163049 10.226621 12.429563 41 1 0 1.778575 9.252365 10.231052 42 1 0 5.326267 8.148587 4.819831 43 1 0 5.585129 6.391696 4.942462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139548 0.000000 3 F 5.943874 5.281730 0.000000 4 O 2.826217 4.925836 4.195808 0.000000 5 H 3.701010 5.050962 4.280421 0.977942 0.000000 6 N 7.613091 7.008319 3.892820 4.855462 4.168366 7 N 5.593300 5.933689 3.868452 2.772995 1.977345 8 N 5.646136 6.166191 2.860144 2.972144 2.558315 9 N 2.566989 5.626572 5.365711 4.194060 5.144339 10 N 9.353266 11.720357 12.329664 11.738888 12.701431 11 C 6.848783 6.460695 4.317009 4.052115 3.211253 12 C 6.916594 6.803569 2.896620 4.281360 3.817121 13 C 4.688085 6.136207 2.741033 2.421633 2.518792 14 C 3.348994 4.910648 2.960768 1.379181 1.911650 15 C 3.677992 3.695003 2.419714 2.480576 2.911769 16 C 3.538142 2.338471 3.597904 2.802700 3.115459 17 C 4.645050 1.341852 3.985895 4.126631 4.327050 18 C 5.577713 2.406808 3.566661 5.044739 5.286408 19 C 5.778323 3.573364 2.345554 4.841569 5.065267 20 C 5.096110 4.063995 1.349307 3.786239 4.021468 21 C 2.868048 4.865618 3.263613 2.399337 3.203571 22 C 1.743708 5.002687 4.685254 2.898310 3.849533 23 C 1.714024 5.962373 7.068381 4.493971 5.398817 24 C 2.543259 6.132306 6.679321 4.928542 5.885522 25 C 3.989089 7.154937 7.740774 6.384821 7.345169 26 C 4.700816 8.026753 9.074674 7.347242 8.293466 27 C 6.077136 9.112252 10.125564 8.682305 9.635436 28 C 6.764239 9.413043 10.019532 9.154300 10.116567 29 C 6.302503 8.693241 8.838002 8.413333 9.367011 30 C 4.986081 7.548409 7.618160 7.027730 7.980344 31 C 8.197783 10.674720 11.283822 10.585251 11.547743 32 H 7.361212 6.705621 5.273912 4.631864 3.698065 33 H 7.418549 7.315770 2.691213 4.967185 4.657735 34 H 2.937146 2.588782 4.475635 2.434941 2.754507 35 H 6.193792 2.679304 4.498695 6.012970 6.304580 36 H 3.745045 5.611562 3.075762 3.328958 4.064923 37 H 2.444082 6.549897 8.098740 5.260722 6.107861 38 H 4.422175 8.032816 9.403018 7.198678 8.112071 39 H 6.774786 9.871891 11.138718 9.474983 10.415168 40 H 7.130324 9.176841 8.989406 9.034982 9.971978 41 H 4.923522 7.136450 6.697969 6.582560 7.508576 42 H 5.270318 6.515811 2.260349 3.356432 3.554519 43 H 4.715041 6.956379 3.797843 2.586175 2.717083 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181896 6.613636 6.142411 0.000000 10 N 15.679443 14.228791 13.668352 7.617108 0.000000 11 C 1.355268 1.320833 2.088358 7.811031 15.411923 12 C 1.322275 2.198668 1.340933 7.190764 14.595205 13 C 3.609400 2.432195 1.454953 4.901656 12.349671 14 C 4.488274 2.864495 2.437878 3.775627 11.377375 15 C 4.915419 3.691504 3.263993 3.600082 10.978109 16 C 5.555306 4.180257 4.192462 4.007763 11.111610 17 C 6.122106 5.108201 5.111477 4.807850 11.350999 18 C 6.361710 5.763170 5.466685 5.080029 11.219964 19 C 5.576901 5.237794 4.670619 5.041956 11.449573 20 C 4.686540 4.161507 3.462304 4.531264 11.492528 21 C 5.775044 4.321933 3.753624 2.410102 9.955219 22 C 7.085042 5.388707 5.041793 1.300437 8.874860 23 C 9.194630 7.251434 7.177773 2.308174 7.766671 24 C 9.301476 7.561515 7.250258 1.377885 6.863521 25 C 10.628119 8.973848 8.577751 2.459863 5.388411 26 C 11.808443 10.036592 9.746742 3.743260 4.831439 27 C 13.042241 11.338111 10.981723 4.881273 3.509001 28 C 13.212316 11.681714 11.180706 5.072606 2.595985 29 C 12.179423 10.793802 10.188092 4.224956 3.509210 30 C 10.851739 9.419318 8.846571 2.838570 4.832666 31 C 14.573376 13.090208 12.553241 6.477001 1.158039 32 H 2.151814 2.100871 3.128997 8.564086 16.167356 33 H 2.153128 3.226282 2.128806 7.334091 14.511053 34 H 5.897578 4.200318 4.476100 4.094702 11.189443 35 H 7.399939 6.846985 6.547250 5.493439 10.938819 36 H 6.015439 4.867950 4.027131 2.570910 9.722697 37 H 10.054404 8.028688 8.069331 3.351733 7.732513 38 H 11.851630 9.951727 9.797997 4.099796 5.634584 39 H 13.955098 12.179448 11.888550 5.847256 3.488690 40 H 12.497641 11.269362 10.562953 4.858293 3.489141 41 H 10.071975 8.789824 8.115268 2.463319 5.650659 42 H 3.932037 3.305299 2.070213 4.945970 12.132900 43 H 4.146374 2.796726 2.086459 5.128168 12.457042 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058512 3.623003 1.516489 0.000000 15 C 4.629357 4.123043 2.682805 1.561080 0.000000 16 C 5.025354 5.057750 3.890811 2.586369 1.481427 17 C 5.716831 5.738397 4.980425 3.819995 2.454094 18 C 6.261048 5.853394 5.294537 4.365568 2.817836 19 C 5.704930 4.907213 4.481131 3.867742 2.423446 20 C 4.782423 3.852337 3.153299 2.666034 1.471744 21 C 5.471570 4.789676 2.596774 1.469710 1.577363 22 C 6.610540 6.175761 3.881264 2.616003 2.671824 23 C 8.507118 8.406372 6.082136 4.783874 4.869880 24 C 8.797282 8.378399 6.037004 4.829443 4.722926 25 C 10.196239 9.648308 7.316572 6.184801 5.963687 26 C 11.282794 10.874383 8.502342 7.331989 7.178586 27 C 12.574577 12.065812 9.706619 8.583180 8.357265 28 C 12.881184 12.164786 9.877780 8.846280 8.505170 29 C 11.952402 11.092137 8.887375 7.932224 7.518651 30 C 10.587296 9.787476 7.557599 6.560852 6.186015 31 C 14.280110 13.503434 11.240099 10.244286 9.867168 32 H 1.080356 3.137474 4.463971 4.873770 5.391551 33 H 3.152770 1.080371 2.872424 4.072043 4.445634 34 H 5.138616 5.500301 4.171088 2.766563 2.224156 35 H 7.323277 6.900848 6.326382 5.359050 3.800850 36 H 5.939380 4.879094 2.758617 2.181423 2.210489 37 H 9.279960 9.329156 7.023080 5.722479 5.843458 38 H 11.212679 10.992836 8.606384 7.387066 7.346826 39 H 13.428538 13.008374 10.625748 9.478710 9.294229 40 H 12.381034 11.369828 9.269595 8.414344 7.924032 41 H 9.909875 8.972123 6.838959 5.934392 5.485517 42 H 4.145094 2.665502 1.087020 2.177647 2.912380 43 H 3.901958 3.166183 1.093315 2.117244 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416195 1.452919 0.000000 19 C 2.759162 2.369412 1.346167 0.000000 20 C 2.442393 2.733631 2.358307 1.332825 0.000000 21 C 2.635647 3.735155 4.064131 3.638576 2.650383 22 C 3.088380 4.139094 4.661249 4.591742 3.875063 23 C 4.716084 5.576936 6.322565 6.625169 6.135167 24 C 4.820155 5.567416 6.005915 6.185880 5.769746 25 C 6.075390 6.647432 6.897965 7.102236 6.835470 26 C 7.137389 7.690193 8.054589 8.375621 8.134714 27 C 8.345886 8.795730 9.026849 9.347403 9.198058 28 C 8.632353 8.989518 8.995074 9.218645 9.148867 29 C 7.788927 8.126647 7.985573 8.087980 8.024933 30 C 6.479156 6.917317 6.872222 6.948474 6.786069 31 C 9.998330 10.283618 10.205845 10.433558 10.432319 32 H 5.543501 6.153868 6.823946 6.425019 5.615817 33 H 5.554533 6.156410 6.029352 4.912869 3.903102 34 H 1.082996 2.110159 3.400586 3.841913 3.432890 35 H 3.304214 2.190193 1.088596 2.162451 3.331261 36 H 3.477748 4.391173 4.382848 3.706779 2.727239 37 H 5.538692 6.343002 7.178175 7.586820 7.140616 38 H 7.180518 7.802191 8.350463 8.741523 8.442285 39 H 9.202780 9.649724 9.952914 10.335393 10.190401 40 H 8.292147 8.546384 8.225447 8.240379 8.248701 41 H 5.941686 6.361582 6.167567 6.100961 5.931698 42 H 4.316176 5.255660 5.274918 4.260180 2.958740 43 H 4.670119 5.864178 6.283161 5.524253 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613876 2.216945 1.368230 0.000000 25 C 4.865890 3.587798 2.539914 1.475237 0.000000 26 C 6.101111 4.723516 3.020204 2.507343 1.401435 27 C 7.285825 5.975326 4.404326 3.778566 2.422151 28 C 7.450695 6.306148 5.207805 4.267554 2.792426 29 C 6.488110 5.517803 4.955977 3.765226 2.422360 30 C 5.126190 4.131401 3.775011 2.485997 1.400788 31 C 8.831473 7.726744 6.621611 5.705489 4.230372 32 H 6.296887 7.325052 9.051813 9.462791 10.891222 33 H 5.004991 6.456951 8.791585 8.601677 9.775858 34 H 2.958148 3.053667 4.256843 4.663299 6.006640 35 H 4.883032 5.287812 6.704080 6.300556 7.007313 36 H 1.085502 2.132784 4.487669 3.915016 4.949383 37 H 4.931488 3.482851 1.080120 2.213142 2.946110 38 H 6.298722 4.843925 2.718321 2.735397 2.162879 39 H 8.231320 6.870247 5.065257 4.654258 3.406315 40 H 6.949058 6.155105 5.899647 4.635164 3.406707 41 H 4.468529 3.732866 4.043473 2.677251 2.147342 42 H 2.751399 4.143583 6.476906 6.201927 7.348823 43 H 3.087866 4.117731 6.093358 6.142506 7.422019 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416027 2.790844 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455450 3.722541 32 H 11.914608 13.233881 13.614329 12.740355 11.365433 33 H 11.060137 12.182067 12.161581 11.015239 9.765992 34 H 6.922639 8.202591 8.661331 7.960774 6.634178 35 H 8.106699 8.962877 8.855300 7.870038 6.884168 36 H 6.273856 7.337875 7.316705 6.226709 4.934929 37 H 2.908715 4.244473 5.284184 5.315751 4.317726 38 H 1.084471 2.132751 3.385528 3.875026 3.404200 39 H 2.148874 1.084067 2.156940 3.408941 3.874889 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874151 3.393411 2.147222 1.083367 42 H 8.616787 9.731521 9.749157 8.657277 7.387814 43 H 8.526096 9.741866 9.984950 9.069994 7.752725 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451816 4.168976 0.000000 34 H 10.057410 5.527567 6.131655 0.000000 35 H 9.979754 7.853101 7.020195 4.186054 0.000000 36 H 8.635851 6.862484 4.858624 3.969172 5.131838 37 H 6.626450 9.746360 9.768506 4.951591 7.501941 38 H 4.586218 11.770027 11.276417 6.804834 8.462311 39 H 2.674238 14.047521 13.163588 8.978849 9.868729 40 H 2.674212 13.214390 11.195105 8.584032 8.048517 41 H 4.599810 10.737197 8.879443 6.247122 6.223550 42 H 11.057763 5.194287 2.568199 4.800139 6.248920 43 H 11.347455 4.809834 3.514354 4.755717 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.627684 2.240367 0.000000 39 H 8.339268 4.694288 2.459228 0.000000 40 H 6.545482 6.338909 4.959202 4.302043 0.000000 41 H 4.125974 4.793250 4.296657 4.958210 2.482237 42 H 2.485729 7.482188 8.851916 10.702756 8.919565 43 H 3.242409 6.968747 8.563792 10.615975 9.503585 41 42 43 41 H 0.000000 42 H 6.563974 0.000000 43 H 7.116352 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4413228486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000050 0.000034 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2463 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2305 1620. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000000088 -0.000001075 2 9 0.000000117 0.000001292 -0.000000219 3 9 0.000000063 0.000001380 0.000001098 4 8 0.000000499 0.000000800 -0.000002016 5 1 -0.000000158 0.000001623 -0.000000051 6 7 0.000000426 0.000002470 0.000000307 7 7 0.000000762 0.000001599 -0.000000997 8 7 -0.000000774 0.000002090 -0.000000682 9 7 -0.000000422 -0.000000641 -0.000000446 10 7 -0.000000847 -0.000003439 0.000000778 11 6 -0.000000452 0.000001556 -0.000000062 12 6 0.000001229 0.000002462 0.000001013 13 6 0.000000319 0.000000922 0.000000824 14 6 -0.000000361 -0.000000010 -0.000000303 15 6 0.000001298 0.000000813 -0.000000233 16 6 -0.000000246 0.000001545 -0.000000071 17 6 0.000000374 0.000001372 0.000000292 18 6 -0.000000322 0.000000772 0.000000892 19 6 0.000000039 0.000002064 0.000000541 20 6 0.000000827 0.000000271 0.000001270 21 6 0.000000206 0.000000515 -0.000000073 22 6 0.000000683 -0.000000257 -0.000000396 23 6 -0.000000136 -0.000001059 -0.000000840 24 6 -0.000000271 -0.000001184 -0.000000345 25 6 -0.000000360 -0.000001421 0.000000189 26 6 -0.000000533 -0.000002374 -0.000000571 27 6 -0.000000522 -0.000002486 0.000000017 28 6 -0.000000553 -0.000002958 -0.000000219 29 6 -0.000000222 -0.000001795 0.000000520 30 6 -0.000000274 -0.000001673 0.000000424 31 6 -0.000000111 -0.000003412 0.000000295 32 1 0.000000493 0.000002781 -0.000000693 33 1 0.000000251 0.000001950 0.000001079 34 1 0.000000225 0.000000992 -0.000000602 35 1 0.000000476 0.000000995 0.000001127 36 1 -0.000000095 0.000000107 0.000000505 37 1 -0.000000288 -0.000000940 -0.000001484 38 1 -0.000000394 -0.000001669 -0.000001005 39 1 -0.000000576 -0.000002919 -0.000000824 40 1 -0.000000295 -0.000002467 0.000001010 41 1 -0.000000264 -0.000001391 0.000000875 42 1 0.000000207 0.000000871 0.000000520 43 1 0.000000187 0.000000941 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001017 RMS 0.000000219 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 111 120 122 123 124 131 132 134 135 136 137 156 157 164 166 167 173 174 175 182 184 186 188 193 195 196 198 199 202 DE= 5.64D-11 DEPred=-3.06D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00017 0.00161 0.00201 0.00234 0.00646 Eigenvalues --- 0.00857 0.01071 0.01244 0.01506 0.01700 Eigenvalues --- 0.01734 0.01823 0.01841 0.01961 0.01979 Eigenvalues --- 0.02079 0.02085 0.02112 0.02145 0.02148 Eigenvalues --- 0.02164 0.02205 0.02225 0.02266 0.02270 Eigenvalues --- 0.02411 0.02530 0.02593 0.02730 0.03148 Eigenvalues --- 0.03406 0.03471 0.03828 0.04866 0.05235 Eigenvalues --- 0.05439 0.05599 0.06223 0.06334 0.06713 Eigenvalues --- 0.07186 0.07988 0.08604 0.09253 0.11063 Eigenvalues --- 0.11765 0.12691 0.13444 0.13812 0.14757 Eigenvalues --- 0.14978 0.15278 0.15779 0.15868 0.15972 Eigenvalues --- 0.16069 0.17369 0.17586 0.18222 0.19858 Eigenvalues --- 0.20616 0.21574 0.22060 0.22526 0.22590 Eigenvalues --- 0.23353 0.23695 0.23835 0.24222 0.24513 Eigenvalues --- 0.25048 0.25849 0.26898 0.27515 0.27679 Eigenvalues --- 0.28672 0.29177 0.29721 0.31045 0.31969 Eigenvalues --- 0.32469 0.33197 0.34273 0.34304 0.34508 Eigenvalues --- 0.34851 0.35059 0.35221 0.35372 0.35394 Eigenvalues --- 0.35451 0.35596 0.35698 0.35819 0.35916 Eigenvalues --- 0.36278 0.36526 0.37489 0.39839 0.41426 Eigenvalues --- 0.42278 0.42675 0.43259 0.45553 0.45816 Eigenvalues --- 0.45876 0.47049 0.48131 0.48555 0.49215 Eigenvalues --- 0.50093 0.51142 0.51395 0.51948 0.52248 Eigenvalues --- 0.54152 0.55160 0.55508 0.59330 0.60253 Eigenvalues --- 0.62507 0.67298 1.29042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.41442906D-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: -0.02155 1.02155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 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0.00000 -0.00001 0.01124 D91 0.00459 -0.00000 -0.00001 0.00000 -0.00000 0.00459 D92 -3.13167 -0.00000 -0.00001 0.00000 -0.00001 -3.13168 D93 3.13672 0.00000 0.00001 -0.00000 0.00000 3.13673 D94 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00379 D95 -0.00356 0.00000 0.00000 -0.00000 0.00000 -0.00356 D96 3.13910 -0.00000 0.00000 -0.00000 0.00000 3.13911 D97 -0.00234 -0.00000 0.00000 -0.00000 0.00000 -0.00234 D98 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13400 0.00000 0.00001 -0.00000 0.00001 3.13401 D100 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00503 D101 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D102 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D103 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D104 -0.00203 0.00000 0.00000 -0.00000 0.00000 -0.00203 D105 0.00200 0.00000 -0.00000 0.00000 -0.00000 0.00200 D106 -3.14073 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 -0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.284159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649211 5.300000 7.297935 2 9 0 -1.111947 7.919197 3.843834 3 9 0 3.888131 9.620456 3.884649 4 8 0 3.115755 5.624272 4.903853 5 1 0 3.257056 5.387582 3.965567 6 7 0 5.254122 7.458805 0.949443 7 7 0 4.347774 6.054522 2.457119 8 7 0 4.950360 7.089294 3.081339 9 7 0 2.054741 7.542567 8.479404 10 7 0 -0.391098 9.414506 15.446041 11 6 0 4.553197 6.322025 1.180076 12 6 0 5.482260 7.915739 2.169105 13 6 0 4.939602 7.173771 4.533798 14 6 0 3.540194 6.926792 5.063323 15 6 0 2.419434 8.004991 4.927822 16 6 0 1.063707 7.508309 4.596263 17 6 0 0.116969 8.358605 4.155689 18 6 0 0.344964 9.789973 4.256547 19 6 0 1.632455 10.179379 4.202695 20 6 0 2.658151 9.344023 4.365652 21 6 0 3.076213 7.577499 6.296752 22 6 0 2.297332 6.917384 7.365208 23 6 0 1.011153 5.521804 8.873233 24 6 0 1.324724 6.764756 9.351558 25 6 0 0.953778 7.318420 10.667682 26 6 0 0.292128 6.537643 11.625089 27 6 0 -0.056955 7.071849 12.855019 28 6 0 0.257868 8.405302 13.143978 29 6 0 0.921691 9.195046 12.199046 30 6 0 1.265113 8.650097 10.970854 31 6 0 -0.101647 8.964265 14.419125 32 1 0 4.184370 5.675269 0.397234 33 1 0 6.010632 8.819191 2.437062 34 1 0 0.834890 6.457527 4.724254 35 1 0 -0.486913 10.425783 4.554488 36 1 0 3.703397 8.371707 6.689419 37 1 0 0.448173 4.732601 9.349543 38 1 0 0.049309 5.501672 11.415619 39 1 0 -0.568527 6.464142 13.592709 40 1 0 1.163154 10.226592 12.429599 41 1 0 1.778676 9.252331 10.231090 42 1 0 5.326262 8.148600 4.819830 43 1 0 5.585140 6.391711 4.942452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139553 0.000000 3 F 5.943872 5.281735 0.000000 4 O 2.826222 4.925829 4.195810 0.000000 5 H 3.701015 5.050949 4.280423 0.977941 0.000000 6 N 7.613092 7.008302 3.892827 4.855459 4.168362 7 N 5.593303 5.933679 3.868462 2.772993 1.977344 8 N 5.646135 6.166174 2.860143 2.972141 2.558312 9 N 2.566989 5.626568 5.365697 4.194063 5.144341 10 N 9.353269 11.720357 12.329638 11.738893 12.701433 11 C 6.848786 6.460683 4.317022 4.052113 3.211251 12 C 6.916593 6.803551 2.896619 4.281357 3.817118 13 C 4.688085 6.136200 2.741031 2.421633 2.518793 14 C 3.348994 4.910645 2.960769 1.379180 1.911649 15 C 3.677996 3.695003 2.419712 2.480576 2.911765 16 C 3.538146 2.338471 3.597907 2.802697 3.115452 17 C 4.645055 1.341853 3.985899 4.126626 4.327039 18 C 5.577720 2.406808 3.566662 5.044735 5.286397 19 C 5.778333 3.573367 2.345554 4.841570 5.065262 20 C 5.096112 4.063996 1.349307 3.786239 4.021465 21 C 2.868048 4.865619 3.263606 2.399339 3.203570 22 C 1.743708 5.002688 4.685246 2.898314 3.849535 23 C 1.714024 5.962374 7.068374 4.493976 5.398821 24 C 2.543260 6.132302 6.679309 4.928547 5.885526 25 C 3.989091 7.154933 7.740758 6.384827 7.345173 26 C 4.700819 8.026709 9.074656 7.347253 8.293474 27 C 6.077140 9.112215 10.125543 8.682315 9.635443 28 C 6.764241 9.413042 10.019509 9.154305 10.116570 29 C 6.302504 8.693276 8.837982 8.413334 9.367010 30 C 4.986082 7.548447 7.618144 7.027730 7.980343 31 C 8.197786 10.674721 11.283798 10.585255 11.547745 32 H 7.361218 6.705613 5.273929 4.631863 3.698064 33 H 7.418543 7.315746 2.691198 4.967180 4.657730 34 H 2.937145 2.588782 4.475638 2.434937 2.754501 35 H 6.193801 2.679304 4.498694 6.012967 6.304569 36 H 3.745044 5.611565 3.075749 3.328959 4.064922 37 H 2.444081 6.549901 8.098734 5.260725 6.107865 38 H 4.422180 8.032737 9.403002 7.198695 8.112085 39 H 6.774789 9.871831 11.138696 9.474995 10.415177 40 H 7.130325 9.176901 8.989386 9.034979 9.971974 41 H 4.923523 7.136525 6.697957 6.582556 7.508573 42 H 5.270316 6.515807 2.260341 3.356432 3.554518 43 H 4.715047 6.956375 3.797839 2.586178 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181892 6.613637 6.142407 0.000000 10 N 15.679433 14.228790 13.668344 7.617107 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411919 12 C 1.322275 2.198668 1.340933 7.190759 14.595193 13 C 3.609400 2.432195 1.454953 4.901657 12.349668 14 C 4.488273 2.864496 2.437875 3.775627 11.377372 15 C 4.915412 3.691504 3.263983 3.600079 10.978103 16 C 5.555297 4.180255 4.192450 4.007756 11.111603 17 C 6.122090 5.108194 5.111462 4.807846 11.350996 18 C 6.361691 5.763161 5.466668 5.080028 11.219961 19 C 5.576885 5.237790 4.670606 5.041957 11.449568 20 C 4.686533 4.161507 3.462295 4.531258 11.492515 21 C 5.775040 4.321933 3.753619 2.410102 9.955216 22 C 7.085040 5.388709 5.041790 1.300437 8.874859 23 C 9.194629 7.251437 7.177772 2.308173 7.766675 24 C 9.301474 7.561518 7.250256 1.377886 6.863522 25 C 10.628116 8.973851 8.577749 2.459863 5.388411 26 C 11.808444 10.036600 9.746749 3.743262 4.831439 27 C 13.042239 11.338117 10.981727 4.881275 3.509001 28 C 13.212308 11.681714 11.180700 5.072604 2.595986 29 C 12.179411 10.793798 10.188079 4.224953 3.509209 30 C 10.851730 9.419315 8.846559 2.838566 4.832665 31 C 14.573366 13.090208 12.553234 6.477000 1.158039 32 H 2.151814 2.100871 3.128997 8.564087 16.167355 33 H 2.153130 3.226282 2.128805 7.334080 14.511033 34 H 5.897573 4.200318 4.476091 4.094692 11.189436 35 H 7.399918 6.846976 6.547233 5.493441 10.938820 36 H 6.015435 4.867949 4.027126 2.570911 9.722692 37 H 10.054403 8.028690 8.069329 3.351733 7.732521 38 H 11.851636 9.951742 9.798014 4.099802 5.634583 39 H 13.955098 12.179457 11.888559 5.847258 3.488691 40 H 12.497625 11.269353 10.562932 4.858288 3.489141 41 H 10.071963 8.789816 8.115248 2.463313 5.650657 42 H 3.932037 3.305300 2.070214 4.945969 12.132892 43 H 4.146370 2.796721 2.086459 5.128178 12.457049 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.623001 1.516489 0.000000 15 C 4.629354 4.123032 2.682802 1.561081 0.000000 16 C 5.025350 5.057738 3.890807 2.586367 1.481426 17 C 5.716821 5.738379 4.980420 3.819994 2.454094 18 C 6.261035 5.853373 5.294533 4.365568 2.817836 19 C 5.704923 4.907194 4.481130 3.867747 2.423450 20 C 4.782422 3.852325 3.153297 2.666036 1.471743 21 C 5.471570 4.789670 2.596772 1.469709 1.577363 22 C 6.610540 6.175757 3.881264 2.616003 2.671825 23 C 8.507120 8.406370 6.082138 4.783874 4.869881 24 C 8.797283 8.378395 6.037007 4.829444 4.722924 25 C 10.196240 9.648304 7.316574 6.184801 5.963684 26 C 11.282797 10.874385 8.502357 7.331995 7.178574 27 C 12.574579 12.065811 9.706631 8.583184 8.357254 28 C 12.881182 12.164776 9.877778 8.846278 8.505165 29 C 11.952397 11.092121 8.887361 7.932218 7.518654 30 C 10.587292 9.787461 7.557585 6.560846 6.186021 31 C 14.280106 13.503423 11.240096 10.244283 9.867162 32 H 1.080355 3.137475 4.463971 4.873772 5.391552 33 H 3.152771 1.080371 2.872423 4.072037 4.445617 34 H 5.138615 5.500293 4.171084 2.766559 2.224155 35 H 7.323264 6.900826 6.326379 5.359052 3.800851 36 H 5.939379 4.879088 2.758615 2.181422 2.210489 37 H 9.279962 9.329153 7.023079 5.722478 5.843460 38 H 11.212686 10.992848 8.606413 7.387077 7.346809 39 H 13.428541 13.008378 10.625767 9.478716 9.294213 40 H 12.381026 11.369804 9.269571 8.414334 7.924040 41 H 9.909870 8.972102 6.838933 5.934382 5.485533 42 H 4.145096 2.665502 1.087020 2.177646 2.912376 43 H 3.901953 3.166181 1.093314 2.117245 3.553109 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759164 2.369415 1.346169 0.000000 20 C 2.442392 2.733631 2.358306 1.332827 0.000000 21 C 2.635646 3.735157 4.064135 3.638583 2.650383 22 C 3.088379 4.139096 4.661253 4.591749 3.875062 23 C 4.716083 5.576937 6.322568 6.625175 6.135165 24 C 4.820149 5.567413 6.005914 6.185882 5.769741 25 C 6.075383 6.647428 6.897962 7.102235 6.835462 26 C 7.137361 7.690158 8.054555 8.375598 8.134695 27 C 8.345863 8.795700 9.026819 9.347382 9.198039 28 C 8.632346 8.989515 8.995072 9.218642 9.148856 29 C 7.788939 8.126673 7.985602 8.087999 8.024933 30 C 6.479171 6.917346 6.872257 6.948497 6.786073 31 C 9.998324 10.283616 10.205844 10.433554 10.432307 32 H 5.543502 6.153862 6.823938 6.425015 5.615820 33 H 5.554515 6.156385 6.029323 4.912841 3.903081 34 H 1.082996 2.110159 3.400584 3.841916 3.432890 35 H 3.304213 2.190192 1.088596 2.162451 3.331259 36 H 3.477747 4.391176 4.382855 3.706787 2.727239 37 H 5.538692 6.343006 7.178181 7.586828 7.140615 38 H 7.180474 7.802130 8.350404 8.741485 8.442260 39 H 9.202745 9.649676 9.952866 10.335360 10.190375 40 H 8.292172 8.546430 8.225500 8.240413 8.248708 41 H 5.941723 6.361644 6.167637 6.101011 5.931715 42 H 4.316171 5.255656 5.274915 4.260180 2.958738 43 H 4.670118 5.864176 6.283160 5.524255 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613877 2.216946 1.368230 0.000000 25 C 4.865890 3.587799 2.539916 1.475238 0.000000 26 C 6.101115 4.723519 3.020206 2.507344 1.401435 27 C 7.285827 5.975328 4.404329 3.778568 2.422151 28 C 7.450693 6.306147 5.207808 4.267554 2.792426 29 C 6.488104 5.517800 4.955981 3.765227 2.422360 30 C 5.126185 4.131398 3.775015 2.485997 1.400788 31 C 8.831470 7.726744 6.621616 5.705489 4.230372 32 H 6.296888 7.325055 9.051818 9.462795 10.891225 33 H 5.004980 6.456941 8.791578 8.601668 9.775848 34 H 2.958144 3.053661 4.256838 4.663290 6.006631 35 H 4.883039 5.287819 6.704086 6.300557 7.007313 36 H 1.085502 2.132783 4.487668 3.915018 4.949384 37 H 4.931488 3.482851 1.080120 2.213142 2.946114 38 H 6.298730 4.843932 2.718323 2.735400 2.162880 39 H 8.231323 6.870250 5.065259 4.654259 3.406315 40 H 6.949050 6.155101 5.899651 4.635164 3.406707 41 H 4.468521 3.732862 4.043477 2.677252 2.147343 42 H 2.751396 4.143581 6.476905 6.201927 7.348823 43 H 3.087870 4.117737 6.093368 6.142518 7.422032 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914612 13.233883 13.614330 12.740356 11.365435 33 H 11.060135 12.182062 12.161564 11.015213 9.765969 34 H 6.922611 8.202568 8.661324 7.960783 6.634190 35 H 8.106660 8.962842 8.855302 7.870079 6.884214 36 H 6.273865 7.337881 7.316702 6.226698 4.934918 37 H 2.908718 4.244478 5.284192 5.315760 4.317733 38 H 1.084471 2.132750 3.385527 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150272 41 H 3.394494 3.874151 3.393410 2.147221 1.083366 42 H 8.616800 9.731530 9.749151 8.657258 7.387796 43 H 8.526131 9.741895 9.984959 9.069983 7.752714 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451797 4.168978 0.000000 34 H 10.057404 5.527571 6.131640 0.000000 35 H 9.979756 7.853090 7.020166 4.186052 0.000000 36 H 8.635846 6.862485 4.858612 3.969168 5.131847 37 H 6.626458 9.746365 9.768498 4.951588 7.501950 38 H 4.586218 11.770033 11.276426 6.804790 8.462241 39 H 2.674240 14.047523 13.163588 8.978815 9.868672 40 H 2.674211 13.214390 11.195071 8.584052 8.048588 41 H 4.599808 10.737200 8.879411 6.247152 6.223640 42 H 11.057756 5.194289 2.568197 4.800134 6.248918 43 H 11.347463 4.809829 3.514354 4.755715 7.300280 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.627702 2.240364 0.000000 39 H 8.339278 4.694291 2.459226 0.000000 40 H 6.545464 6.338918 4.959202 4.302044 0.000000 41 H 4.125952 4.793258 4.296658 4.958210 2.482236 42 H 2.485725 7.482186 8.851943 10.702773 8.919535 43 H 3.242412 6.968753 8.563848 10.616016 9.503559 41 42 43 41 H 0.000000 42 H 6.563941 0.000000 43 H 7.116320 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637801 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4416855195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000050 -0.000036 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2090. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2090. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2346 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000012 -0.000001057 2 9 0.000000290 0.000001424 -0.000000098 3 9 0.000000178 0.000001323 0.000001063 4 8 0.000000172 0.000000675 -0.000001015 5 1 0.000000093 0.000001283 -0.000000751 6 7 0.000000444 0.000002464 0.000000324 7 7 0.000000361 0.000001746 -0.000000497 8 7 0.000000045 0.000001593 -0.000000235 9 7 -0.000000234 -0.000000610 -0.000000240 10 7 -0.000000588 -0.000003613 0.000000591 11 6 0.000000263 0.000002328 -0.000000341 12 6 0.000000504 0.000002209 0.000000521 13 6 0.000000254 0.000000951 0.000000102 14 6 0.000000036 0.000000721 -0.000000226 15 6 0.000000415 0.000000866 0.000000329 16 6 0.000000014 0.000001133 -0.000000202 17 6 0.000000207 0.000001235 0.000000144 18 6 0.000000196 0.000001337 0.000000832 19 6 0.000000184 0.000000917 0.000001118 20 6 0.000000421 0.000001263 0.000000654 21 6 0.000000013 0.000000284 0.000000053 22 6 0.000000258 -0.000000222 -0.000000390 23 6 -0.000000296 -0.000000893 -0.000000741 24 6 -0.000000163 -0.000001200 -0.000000448 25 6 -0.000000305 -0.000001591 -0.000000098 26 6 -0.000000446 -0.000002103 -0.000000526 27 6 -0.000000453 -0.000002444 -0.000000285 28 6 -0.000000448 -0.000002691 0.000000156 29 6 -0.000000364 -0.000002236 0.000000622 30 6 -0.000000294 -0.000001642 0.000000395 31 6 -0.000000526 -0.000003302 0.000000347 32 1 0.000000435 0.000002741 -0.000000667 33 1 0.000000410 0.000001874 0.000000890 34 1 0.000000134 0.000000972 -0.000000585 35 1 0.000000311 0.000001044 0.000001050 36 1 -0.000000025 0.000000089 0.000000472 37 1 -0.000000315 -0.000001029 -0.000001393 38 1 -0.000000367 -0.000001879 -0.000001127 39 1 -0.000000530 -0.000002841 -0.000000719 40 1 -0.000000345 -0.000002398 0.000001053 41 1 -0.000000216 -0.000001422 0.000000700 42 1 0.000000224 0.000000823 0.000000498 43 1 0.000000083 0.000000813 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000067 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 134 136 137 156 157 164 167 173 174 175 182 184 186 188 193 195 196 198 199 203 DE= -2.68D-11 DEPred=-5.28D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00007 0.00053 0.00148 0.00255 0.00532 Eigenvalues --- 0.00804 0.00890 0.01162 0.01477 0.01585 Eigenvalues --- 0.01735 0.01830 0.01840 0.01931 0.01947 Eigenvalues --- 0.02048 0.02086 0.02117 0.02140 0.02160 Eigenvalues --- 0.02169 0.02208 0.02212 0.02276 0.02307 Eigenvalues --- 0.02391 0.02420 0.02580 0.02745 0.03095 Eigenvalues --- 0.03151 0.03390 0.03587 0.04586 0.04926 Eigenvalues --- 0.05478 0.05644 0.05840 0.06440 0.06696 Eigenvalues --- 0.07190 0.08068 0.08588 0.09735 0.10896 Eigenvalues --- 0.11877 0.12824 0.12896 0.13521 0.14232 Eigenvalues --- 0.15005 0.15164 0.15759 0.15928 0.15972 Eigenvalues --- 0.15989 0.17393 0.17612 0.18194 0.19400 Eigenvalues --- 0.20456 0.21417 0.22008 0.22366 0.22535 Eigenvalues --- 0.23299 0.23545 0.23779 0.24074 0.24515 Eigenvalues --- 0.24996 0.25309 0.26376 0.27313 0.27917 Eigenvalues --- 0.29173 0.29582 0.30290 0.30477 0.31923 Eigenvalues --- 0.32542 0.32965 0.33426 0.34275 0.34376 Eigenvalues --- 0.34823 0.35014 0.35232 0.35310 0.35408 Eigenvalues --- 0.35463 0.35520 0.35629 0.35803 0.35886 Eigenvalues --- 0.35967 0.36881 0.37557 0.38928 0.41516 Eigenvalues --- 0.42621 0.42809 0.43778 0.45014 0.45840 Eigenvalues --- 0.46139 0.46445 0.47883 0.48207 0.49337 Eigenvalues --- 0.49648 0.50610 0.51385 0.52017 0.52308 Eigenvalues --- 0.53720 0.54743 0.56176 0.59478 0.59832 Eigenvalues --- 0.62272 0.66738 1.28959 Eigenvalue 1 is 7.06D-05 Eigenvector: D88 D87 D86 D85 D79 1 0.50074 0.49718 0.47042 0.46686 -0.07766 D77 D75 D80 D78 D76 1 -0.07757 -0.07425 -0.06810 -0.06801 -0.06468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.66527743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71813 0.28187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 -0.00000 0.00000 -0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 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0.01124 D91 0.00459 -0.00000 0.00000 -0.00000 0.00000 0.00459 D92 -3.13168 -0.00000 0.00000 -0.00000 0.00000 -3.13168 D93 3.13673 0.00000 -0.00000 0.00000 0.00000 3.13673 D94 -0.00379 0.00000 -0.00000 0.00000 0.00000 -0.00379 D95 -0.00356 0.00000 -0.00000 0.00000 0.00000 -0.00356 D96 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13910 D97 -0.00234 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D100 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D101 -0.00099 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13807 0.00000 -0.00000 0.00000 -0.00000 3.13807 D104 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D105 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D106 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.180568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649222 5.299996 7.297941 2 9 0 -1.111949 7.919227 3.843835 3 9 0 3.888141 9.620456 3.884644 4 8 0 3.115740 5.624273 4.903849 5 1 0 3.257043 5.387580 3.965564 6 7 0 5.254125 7.458793 0.949444 7 7 0 4.347790 6.054500 2.457120 8 7 0 4.950355 7.089283 3.081339 9 7 0 2.054727 7.542574 8.479397 10 7 0 -0.391094 9.414499 15.446043 11 6 0 4.553216 6.322004 1.180077 12 6 0 5.482250 7.915734 2.169106 13 6 0 4.939595 7.173762 4.533798 14 6 0 3.540185 6.926791 5.063321 15 6 0 2.419434 8.005000 4.927824 16 6 0 1.063703 7.508327 4.596263 17 6 0 0.116970 8.358628 4.155689 18 6 0 0.344974 9.789994 4.256550 19 6 0 1.632467 10.179388 4.202693 20 6 0 2.658160 9.344030 4.365649 21 6 0 3.076209 7.577500 6.296750 22 6 0 2.297327 6.917387 7.365206 23 6 0 1.011159 5.521801 8.873237 24 6 0 1.324719 6.764759 9.351556 25 6 0 0.953773 7.318422 10.667680 26 6 0 0.292152 6.537633 11.625096 27 6 0 -0.056930 7.071835 12.855028 28 6 0 0.257866 8.405297 13.143978 29 6 0 0.921662 9.195052 12.199036 30 6 0 1.265082 8.650108 10.970842 31 6 0 -0.101645 8.964257 14.419128 32 1 0 4.184404 5.675240 0.397235 33 1 0 6.010605 8.819195 2.437065 34 1 0 0.834879 6.457547 4.724256 35 1 0 -0.486895 10.425809 4.554501 36 1 0 3.703398 8.371703 6.689419 37 1 0 0.448183 4.732596 9.349550 38 1 0 0.049357 5.501655 11.415629 39 1 0 -0.568481 6.464119 13.592726 40 1 0 1.163106 10.226604 12.429584 41 1 0 1.778625 9.252349 10.231070 42 1 0 5.326260 8.148590 4.819828 43 1 0 5.585130 6.391701 4.942453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139580 0.000000 3 F 5.943881 5.281737 0.000000 4 O 2.826218 4.925829 4.195815 0.000000 5 H 3.701013 5.050955 4.280430 0.977941 0.000000 6 N 7.613090 7.008309 3.892827 4.855458 4.168362 7 N 5.593307 5.933711 3.868481 2.772999 1.977350 8 N 5.646128 6.166177 2.860146 2.972139 2.558311 9 N 2.566988 5.626556 5.365702 4.194064 5.144342 10 N 9.353267 11.720354 12.329648 11.738891 12.701433 11 C 6.848791 6.460714 4.317035 4.052116 3.211254 12 C 6.916584 6.803542 2.896607 4.281353 3.817115 13 C 4.688074 6.136200 2.741034 2.421632 2.518793 14 C 3.348989 4.910644 2.960774 1.379180 1.911651 15 C 3.678006 3.695004 2.419715 2.480580 2.911773 16 C 3.538166 2.338471 3.597908 2.802699 3.115460 17 C 4.645081 1.341852 3.985901 4.126628 4.327047 18 C 5.577742 2.406808 3.566664 5.044738 5.286405 19 C 5.778348 3.573363 2.345554 4.841569 5.065265 20 C 5.096126 4.063997 1.349307 3.786242 4.021471 21 C 2.868047 4.865617 3.263612 2.399340 3.203573 22 C 1.743707 5.002689 4.685252 2.898314 3.849536 23 C 1.714025 5.962392 7.068385 4.493975 5.398821 24 C 2.543259 6.132302 6.679316 4.928546 5.885525 25 C 3.989089 7.154930 7.740766 6.384825 7.345173 26 C 4.700815 8.026726 9.074664 7.347247 8.293470 27 C 6.077136 9.112229 10.125553 8.682310 9.635440 28 C 6.764238 9.413039 10.019519 9.154303 10.116569 29 C 6.302503 8.693255 8.837991 8.413335 9.367012 30 C 4.986082 7.548423 7.618150 7.027732 7.980345 31 C 8.197783 10.674719 11.283809 10.585254 11.547745 32 H 7.361229 6.705660 5.273948 4.631868 3.698069 33 H 7.418526 7.315717 2.691163 4.967172 4.657724 34 H 2.937164 2.588781 4.475640 2.434939 2.754510 35 H 6.193821 2.679308 4.498694 6.012967 6.304576 36 H 3.745040 5.611564 3.075756 3.328960 4.064925 37 H 2.444083 6.549926 8.098746 5.260723 6.107864 38 H 4.422171 8.032767 9.403006 7.198682 8.112074 39 H 6.774785 9.871857 11.138707 9.474989 10.415172 40 H 7.130325 9.176870 8.989395 9.034983 9.971979 41 H 4.923524 7.136484 6.697961 6.582560 7.508577 42 H 5.270307 6.515804 2.260342 3.356432 3.554519 43 H 4.715030 6.956376 3.797841 2.586180 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181892 6.613646 6.142407 0.000000 10 N 15.679435 14.228799 13.668343 7.617106 0.000000 11 C 1.355269 1.320832 2.088357 7.811038 15.411928 12 C 1.322275 2.198669 1.340933 7.190753 14.595188 13 C 3.609399 2.432195 1.454953 4.901657 12.349666 14 C 4.488273 2.864507 2.437875 3.775626 11.377371 15 C 4.915416 3.691528 3.263986 3.600072 10.978101 16 C 5.555302 4.180283 4.192452 4.007746 11.111601 17 C 6.122097 5.108226 5.111465 4.807837 11.350996 18 C 6.361700 5.763194 5.466672 5.080018 11.219962 19 C 5.576887 5.237815 4.670606 5.041953 11.449576 20 C 4.686535 4.161530 3.462296 4.531257 11.492521 21 C 5.775041 4.321945 3.753618 2.410102 9.955215 22 C 7.085039 5.388718 5.041788 1.300437 8.874858 23 C 9.194629 7.251443 7.177768 2.308174 7.766672 24 C 9.301473 7.561526 7.250253 1.377886 6.863520 25 C 10.628116 8.973859 8.577747 2.459863 5.388410 26 C 11.808440 10.036603 9.746741 3.743261 4.831441 27 C 13.042238 11.338122 10.981721 4.881274 3.509003 28 C 13.212310 11.681723 11.180699 5.072604 2.595986 29 C 12.179415 10.793811 10.188083 4.224954 3.509208 30 C 10.851733 9.419327 8.846562 2.838568 4.832664 31 C 14.573369 13.090217 12.553234 6.477000 1.158039 32 H 2.151813 2.100871 3.128996 8.564099 16.167370 33 H 2.153131 3.226282 2.128806 7.334065 14.511018 34 H 5.897579 4.200345 4.476094 4.094679 11.189428 35 H 7.399928 6.847009 6.547236 5.493423 10.938813 36 H 6.015436 4.867959 4.027126 2.570913 9.722693 37 H 10.054403 8.028696 8.069325 3.351735 7.732518 38 H 11.851626 9.951736 9.797997 4.099795 5.634588 39 H 13.955095 12.179459 11.888550 5.847257 3.488695 40 H 12.497633 11.269370 10.562941 4.858290 3.489137 41 H 10.071967 8.789832 8.115256 2.463316 5.650656 42 H 3.932035 3.305300 2.070213 4.945971 12.132893 43 H 4.146368 2.796712 2.086458 5.128180 12.457045 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058520 3.622996 1.516488 0.000000 15 C 4.629374 4.123024 2.682801 1.561082 0.000000 16 C 5.025374 5.057729 3.890806 2.586366 1.481426 17 C 5.716850 5.738370 4.980420 3.819994 2.454096 18 C 6.261066 5.853365 5.294533 4.365569 2.817836 19 C 5.704945 4.907182 4.481128 3.867746 2.423447 20 C 4.782441 3.852312 3.153296 2.666038 1.471744 21 C 5.471578 4.789664 2.596770 1.469709 1.577361 22 C 6.610547 6.175750 3.881260 2.616001 2.671824 23 C 8.507127 8.406363 6.082131 4.783873 4.869888 24 C 8.797289 8.378388 6.037003 4.829442 4.722923 25 C 10.196247 9.648297 7.316571 6.184800 5.963682 26 C 11.282801 10.874375 8.502347 7.331989 7.178576 27 C 12.574584 12.065803 9.706622 8.583180 8.357257 28 C 12.881190 12.164771 9.877776 8.846277 8.505163 29 C 11.952408 11.092119 8.887366 7.932220 7.518649 30 C 10.587302 9.787459 7.557590 6.560847 6.186013 31 C 14.280116 13.503419 11.240094 10.244283 9.867161 32 H 1.080355 3.137474 4.463970 4.873782 5.391579 33 H 3.152771 1.080372 2.872420 4.072025 4.445593 34 H 5.138639 5.500287 4.171083 2.766557 2.224155 35 H 7.323297 6.900817 6.326376 5.359049 3.800848 36 H 5.939386 4.879083 2.758613 2.181423 2.210487 37 H 9.279968 9.329146 7.023072 5.722476 5.843468 38 H 11.212683 10.992829 8.606392 7.387064 7.346810 39 H 13.428545 13.008367 10.625755 9.478710 9.294217 40 H 12.381040 11.369808 9.269582 8.414339 7.924033 41 H 9.909882 8.972103 6.838945 5.934387 5.485521 42 H 4.145094 2.665499 1.087020 2.177647 2.912373 43 H 3.901945 3.166183 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452917 0.000000 19 C 2.759159 2.369411 1.346168 0.000000 20 C 2.442393 2.733633 2.358309 1.332826 0.000000 21 C 2.635645 3.735157 4.064135 3.638583 2.650386 22 C 3.088379 4.139098 4.661255 4.591752 3.875066 23 C 4.716096 5.576955 6.322585 6.625189 6.135177 24 C 4.820149 5.567415 6.005917 6.185887 5.769746 25 C 6.075381 6.647428 6.897963 7.102240 6.835467 26 C 7.137369 7.690173 8.054571 8.375613 8.134705 27 C 8.345870 8.795713 9.026834 9.347398 9.198050 28 C 8.632344 8.989515 8.995074 9.218650 9.148863 29 C 7.788927 8.126658 7.985588 8.087995 8.024934 30 C 6.479157 6.917328 6.872238 6.948490 6.786071 31 C 9.998323 10.283617 10.205847 10.433563 10.432315 32 H 5.543538 6.153906 6.823982 6.425048 5.615847 33 H 5.554489 6.156356 6.029291 4.912805 3.903046 34 H 1.082996 2.110158 3.400582 3.841910 3.432890 35 H 3.304210 2.190193 1.088596 2.162450 3.331259 36 H 3.477745 4.391176 4.382855 3.706789 2.727242 37 H 5.538708 6.343028 7.178202 7.586845 7.140630 38 H 7.180487 7.802154 8.350429 8.741503 8.442270 39 H 9.202757 9.649698 9.952890 10.335382 10.190390 40 H 8.292155 8.546407 8.225476 8.240404 8.248707 41 H 5.941699 6.361611 6.167601 6.100991 5.931707 42 H 4.316169 5.255654 5.274913 4.260176 2.958735 43 H 4.670118 5.864177 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889552 2.424056 0.000000 24 C 3.613876 2.216946 1.368230 0.000000 25 C 4.865889 3.587799 2.539914 1.475238 0.000000 26 C 6.101112 4.723516 3.020201 2.507342 1.401435 27 C 7.285826 5.975326 4.404324 3.778566 2.422151 28 C 7.450693 6.306146 5.207804 4.267552 2.792424 29 C 6.488106 5.517801 4.955979 3.765226 2.422359 30 C 5.126187 4.131399 3.775013 2.485998 1.400788 31 C 8.831470 7.726743 6.621612 5.705488 4.230371 32 H 6.296901 7.325067 9.051831 9.462806 10.891238 33 H 5.004963 6.456925 8.791563 8.601652 9.775832 34 H 2.958140 3.053657 4.256846 4.663285 6.006624 35 H 4.883033 5.287815 6.704100 6.300554 7.007306 36 H 1.085502 2.132783 4.487668 3.915017 4.949384 37 H 4.931489 3.482853 1.080120 2.213143 2.946113 38 H 6.298721 4.843923 2.718313 2.735394 2.162878 39 H 8.231320 6.870248 5.065254 4.654257 3.406315 40 H 6.949055 6.155104 5.899649 4.635164 3.406706 41 H 4.468525 3.732865 4.043477 2.677253 2.147343 42 H 2.751395 4.143579 6.476901 6.201925 7.348823 43 H 3.087868 4.117733 6.093358 6.142513 7.422029 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428172 1.399019 0.000000 30 C 2.416028 2.790845 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437948 2.455449 3.722541 32 H 11.914622 13.233895 13.614344 12.740371 11.365449 33 H 11.060115 12.182044 12.161550 11.015202 9.765957 34 H 6.922612 8.202568 8.661315 7.960766 6.634171 35 H 8.106673 8.962855 8.855296 7.870052 6.884183 36 H 6.273860 7.337878 7.316703 6.226704 4.934924 37 H 2.908714 4.244473 5.284187 5.315757 4.317732 38 H 1.084471 2.132752 3.385528 3.875026 3.404201 39 H 2.148874 1.084067 2.156941 3.408943 3.874890 40 H 3.874825 3.409114 2.155685 1.084226 2.150272 41 H 3.394495 3.874152 3.393411 2.147221 1.083366 42 H 8.616792 9.731524 9.749153 8.657267 7.387804 43 H 8.526115 9.741882 9.984955 9.069990 7.752721 31 32 33 34 35 31 C 0.000000 32 H 15.026687 0.000000 33 H 13.451783 4.168977 0.000000 34 H 10.057396 5.527607 6.131620 0.000000 35 H 9.979751 7.853139 7.020132 4.186049 0.000000 36 H 8.635848 6.862496 4.858597 3.969164 5.131841 37 H 6.626454 9.746377 9.768484 4.951599 7.501970 38 H 4.586221 11.770036 11.276399 6.804796 8.462266 39 H 2.674241 14.047534 13.163568 8.978820 9.868696 40 H 2.674210 13.214407 11.195065 8.584031 8.048548 41 H 4.599809 10.737215 8.879402 6.247125 6.223587 42 H 11.057758 5.194288 2.568190 4.800132 6.248912 43 H 11.347459 4.809819 3.514360 4.755716 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627689 2.240356 0.000000 39 H 8.339273 4.694286 2.459230 0.000000 40 H 6.545474 6.338915 4.959202 4.302044 0.000000 41 H 4.125964 4.793258 4.296657 4.958211 2.482237 42 H 2.485725 7.482181 8.851924 10.702763 8.919550 43 H 3.242409 6.968742 8.563818 10.615997 9.503574 41 42 43 41 H 0.000000 42 H 6.563957 0.000000 43 H 7.116338 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278182 0.0637802 0.0619108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4409890481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000023 0.000017 -0.000010 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1320 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2614 615. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000653 -0.000000355 -0.000000862 2 9 -0.000000025 0.000001302 -0.000000207 3 9 0.000000217 0.000001160 0.000001017 4 8 0.000000046 0.000000988 -0.000001260 5 1 0.000000199 0.000001480 -0.000000393 6 7 0.000000442 0.000002552 0.000000548 7 7 0.000000272 0.000002050 -0.000000848 8 7 0.000000873 0.000002174 -0.000000031 9 7 0.000000021 -0.000000841 0.000000601 10 7 -0.000000647 -0.000003582 0.000001024 11 6 -0.000000209 0.000001616 -0.000000817 12 6 0.000000465 0.000002265 0.000000958 13 6 0.000000301 0.000001071 -0.000000145 14 6 0.000000372 0.000001099 -0.000000420 15 6 0.000000085 0.000000457 -0.000000691 16 6 0.000000084 0.000001112 0.000000154 17 6 0.000000366 0.000000975 0.000000472 18 6 0.000000492 0.000001306 0.000000690 19 6 0.000000572 0.000001639 0.000001148 20 6 -0.000000093 0.000000795 0.000001251 21 6 0.000000330 0.000000530 0.000000076 22 6 -0.000000267 -0.000000524 -0.000000269 23 6 0.000000193 -0.000000978 -0.000001740 24 6 -0.000000400 -0.000000822 -0.000000301 25 6 -0.000000121 -0.000001542 -0.000000496 26 6 -0.000000620 -0.000001986 -0.000000414 27 6 -0.000000411 -0.000002344 -0.000000333 28 6 -0.000000466 -0.000002410 0.000000498 29 6 -0.000000464 -0.000002393 0.000001071 30 6 -0.000000268 -0.000001722 0.000000611 31 6 -0.000000370 -0.000003551 -0.000000790 32 1 0.000000395 0.000002725 -0.000000732 33 1 0.000000419 0.000001571 0.000000758 34 1 0.000000207 0.000000853 -0.000000660 35 1 0.000000086 0.000001135 0.000000965 36 1 0.000000118 -0.000000055 0.000000407 37 1 -0.000000035 -0.000000781 -0.000001509 38 1 -0.000000527 -0.000001714 -0.000000761 39 1 -0.000000559 -0.000002821 -0.000000791 40 1 -0.000000340 -0.000002436 0.000001016 41 1 -0.000000260 -0.000001505 0.000000766 42 1 0.000000084 0.000000833 0.000000592 43 1 0.000000097 0.000000672 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000840 RMS 0.000000234 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 111 112 120 122 123 124 131 132 134 136 137 138 156 157 164 166 167 173 174 175 182 184 186 188 193 194 195 196 198 199 204 DE= -1.73D-11 DEPred=-1.18D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00013 0.00135 0.00213 0.00283 0.00649 Eigenvalues --- 0.00754 0.01025 0.01220 0.01485 0.01631 Eigenvalues --- 0.01730 0.01813 0.01833 0.01961 0.01968 Eigenvalues --- 0.02065 0.02084 0.02111 0.02143 0.02156 Eigenvalues --- 0.02170 0.02201 0.02210 0.02252 0.02328 Eigenvalues --- 0.02403 0.02521 0.02549 0.02675 0.03154 Eigenvalues --- 0.03402 0.03477 0.03666 0.04596 0.04887 Eigenvalues --- 0.05483 0.05613 0.05801 0.06099 0.06667 Eigenvalues --- 0.07160 0.08000 0.08744 0.09697 0.11067 Eigenvalues --- 0.11396 0.12504 0.13431 0.13885 0.14319 Eigenvalues --- 0.14950 0.15246 0.15784 0.15917 0.15977 Eigenvalues --- 0.16004 0.17001 0.17232 0.18136 0.19422 Eigenvalues --- 0.20329 0.21564 0.22131 0.22335 0.22546 Eigenvalues --- 0.23126 0.23458 0.23731 0.24331 0.24488 Eigenvalues --- 0.24683 0.25038 0.26267 0.27757 0.27825 Eigenvalues --- 0.28650 0.29098 0.29915 0.30767 0.31712 Eigenvalues --- 0.32570 0.33103 0.33794 0.34364 0.34667 Eigenvalues --- 0.34768 0.34881 0.35121 0.35372 0.35391 Eigenvalues --- 0.35457 0.35534 0.35686 0.35744 0.35896 Eigenvalues --- 0.36246 0.36738 0.37233 0.39196 0.40934 Eigenvalues --- 0.41143 0.42612 0.43639 0.45478 0.45818 Eigenvalues --- 0.46145 0.47149 0.47945 0.48279 0.49310 Eigenvalues --- 0.49576 0.50980 0.51499 0.51939 0.52044 Eigenvalues --- 0.53896 0.54758 0.55866 0.59284 0.60402 Eigenvalues --- 0.62375 0.67486 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.55206409D-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: 0.22446 0.77554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00000 0.00000 2.98079 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 -0.00000 1.55367 A2 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 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0.01124 D91 0.00459 0.00000 -0.00000 -0.00000 -0.00000 0.00458 D92 -3.13168 -0.00000 -0.00000 -0.00000 -0.00000 -3.13168 D93 3.13673 -0.00000 -0.00000 0.00000 -0.00000 3.13673 D94 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D95 -0.00356 0.00000 -0.00000 0.00000 0.00000 -0.00356 D96 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D97 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D100 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00503 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D103 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D104 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D105 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D106 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.074689D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649207 5.300000 7.297931 2 9 0 -1.111952 7.919195 3.843847 3 9 0 3.888123 9.620454 3.884636 4 8 0 3.115759 5.624270 4.903851 5 1 0 3.257062 5.387582 3.965565 6 7 0 5.254124 7.458807 0.949446 7 7 0 4.347778 6.054522 2.457121 8 7 0 4.950363 7.089296 3.081340 9 7 0 2.054743 7.542563 8.479402 10 7 0 -0.391091 9.414512 15.446036 11 6 0 4.553199 6.322027 1.180077 12 6 0 5.482263 7.915742 2.169107 13 6 0 4.939604 7.173774 4.533799 14 6 0 3.540196 6.926791 5.063321 15 6 0 2.419436 8.004987 4.927819 16 6 0 1.063707 7.508304 4.596261 17 6 0 0.116966 8.358602 4.155699 18 6 0 0.344960 9.789971 4.256565 19 6 0 1.632450 10.179377 4.202709 20 6 0 2.658148 9.344020 4.365651 21 6 0 3.076213 7.577497 6.296750 22 6 0 2.297335 6.917380 7.365207 23 6 0 1.011148 5.521803 8.873228 24 6 0 1.324722 6.764754 9.351556 25 6 0 0.953777 7.318420 10.667680 26 6 0 0.292123 6.537646 11.625087 27 6 0 -0.056959 7.071853 12.855015 28 6 0 0.257869 8.405305 13.143974 29 6 0 0.921696 9.195046 12.199043 30 6 0 1.265117 8.650096 10.970851 31 6 0 -0.101644 8.964270 14.419120 32 1 0 4.184373 5.675270 0.397236 33 1 0 6.010636 8.819192 2.437065 34 1 0 0.834893 6.457521 4.724244 35 1 0 -0.486916 10.425778 4.554516 36 1 0 3.703395 8.371707 6.689417 37 1 0 0.448165 4.732600 9.349535 38 1 0 0.049299 5.501675 11.415616 39 1 0 -0.568536 6.464149 13.592704 40 1 0 1.163164 10.226591 12.429595 41 1 0 1.778683 9.252328 10.231088 42 1 0 5.326260 8.148605 4.819830 43 1 0 5.585145 6.391717 4.942456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139541 0.000000 3 F 5.943875 5.281732 0.000000 4 O 2.826224 4.925832 4.195811 0.000000 5 H 3.701017 5.050957 4.280420 0.977940 0.000000 6 N 7.613090 7.008312 3.892817 4.855455 4.168358 7 N 5.593302 5.933689 3.868456 2.772990 1.977341 8 N 5.646135 6.166182 2.860140 2.972140 2.558310 9 N 2.566988 5.626560 5.365705 4.194064 5.144341 10 N 9.353270 11.720342 12.329641 11.738893 12.701433 11 C 6.848784 6.460693 4.317012 4.052109 3.211246 12 C 6.916592 6.803560 2.896613 4.281355 3.817116 13 C 4.688087 6.136205 2.741034 2.421633 2.518793 14 C 3.348995 4.910647 2.960772 1.379180 1.911648 15 C 3.677994 3.695004 2.419712 2.480575 2.911762 16 C 3.538140 2.338472 3.597904 2.802697 3.115453 17 C 4.645044 1.341853 3.985896 4.126628 4.327045 18 C 5.577706 2.406809 3.566661 5.044736 5.286403 19 C 5.778321 3.573366 2.345554 4.841569 5.065264 20 C 5.096109 4.063996 1.349307 3.786239 4.021464 21 C 2.868048 4.865616 3.263613 2.399339 3.203570 22 C 1.743707 5.002683 4.685252 2.898314 3.849535 23 C 1.714024 5.962359 7.068379 4.493979 5.398824 24 C 2.543260 6.132290 6.679316 4.928549 5.885528 25 C 3.989091 7.154919 7.740764 6.384829 7.345175 26 C 4.700822 8.026693 9.074662 7.347257 8.293478 27 C 6.077142 9.112198 10.125549 8.682319 9.635446 28 C 6.764242 9.413027 10.019514 9.154306 10.116571 29 C 6.302504 8.693263 8.837988 8.413334 9.367010 30 C 4.986082 7.548435 7.618150 7.027730 7.980343 31 C 8.197786 10.674705 11.283802 10.585256 11.547745 32 H 7.361215 6.705623 5.273918 4.631859 3.698060 33 H 7.418543 7.315755 2.691197 4.967179 4.657728 34 H 2.937146 2.588783 4.475634 2.434936 2.754499 35 H 6.193783 2.679306 4.498694 6.012967 6.304574 36 H 3.745045 5.611560 3.075759 3.328960 4.064921 37 H 2.444080 6.549882 8.098738 5.260727 6.107867 38 H 4.422184 8.032721 9.403009 7.198701 8.112091 39 H 6.774792 9.871813 11.138701 9.474999 10.415181 40 H 7.130324 9.176890 8.989390 9.034978 9.971972 41 H 4.923522 7.136516 6.697963 6.582555 7.508571 42 H 5.270318 6.515807 2.260346 3.356433 3.554518 43 H 4.715052 6.956380 3.797842 2.586181 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181889 6.613634 6.142406 0.000000 10 N 15.679425 14.228785 13.668338 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411913 12 C 1.322275 2.198669 1.340932 7.190757 14.595185 13 C 3.609398 2.432195 1.454953 4.901655 12.349662 14 C 4.488269 2.864493 2.437874 3.775627 11.377370 15 C 4.915407 3.691499 3.263980 3.600081 10.978102 16 C 5.555296 4.180255 4.192451 4.007756 11.111601 17 C 6.122098 5.108202 5.111468 4.807838 11.350981 18 C 6.361703 5.763170 5.466675 5.080015 11.219937 19 C 5.576894 5.237796 4.670611 5.041946 11.449548 20 C 4.686532 4.161506 3.462295 4.531258 11.492509 21 C 5.775037 4.321931 3.753617 2.410102 9.955212 22 C 7.085036 5.388706 5.041788 1.300437 8.874858 23 C 9.194627 7.251436 7.177772 2.308173 7.766677 24 C 9.301471 7.561517 7.250256 1.377886 6.863521 25 C 10.628112 8.973849 8.577747 2.459863 5.388410 26 C 11.808442 10.036600 9.746749 3.743263 4.831438 27 C 13.042236 11.338116 10.981726 4.881274 3.509000 28 C 13.212303 11.681711 11.180697 5.072603 2.595985 29 C 12.179405 10.793794 10.188074 4.224952 3.509208 30 C 10.851724 9.419311 8.846554 2.838566 4.832663 31 C 14.573359 13.090203 12.553229 6.476998 1.158039 32 H 2.151815 2.100871 3.128997 8.564084 16.167350 33 H 2.153131 3.226282 2.128805 7.334079 14.511025 34 H 5.897565 4.200311 4.476088 4.094699 11.189444 35 H 7.399932 6.846985 6.547240 5.493422 10.938786 36 H 6.015432 4.867947 4.027124 2.570911 9.722686 37 H 10.054399 8.028688 8.069329 3.351733 7.732527 38 H 11.851637 9.951744 9.798017 4.099802 5.634582 39 H 13.955096 12.179456 11.888559 5.847258 3.488692 40 H 12.497617 11.269347 10.562925 4.858286 3.489140 41 H 10.071956 8.789811 8.115242 2.463312 5.650655 42 H 3.932036 3.305300 2.070214 4.945966 12.132884 43 H 4.146370 2.796724 2.086460 5.128175 12.457042 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481699 2.537077 0.000000 14 C 4.058510 3.622999 1.516488 0.000000 15 C 4.629349 4.123029 2.682799 1.561080 0.000000 16 C 5.025349 5.057738 3.890808 2.586368 1.481427 17 C 5.716829 5.738387 4.980423 3.819995 2.454094 18 C 6.261046 5.853383 5.294535 4.365568 2.817836 19 C 5.704930 4.907202 4.481130 3.867746 2.423448 20 C 4.782421 3.852325 3.153297 2.666036 1.471743 21 C 5.471567 4.789668 2.596770 1.469710 1.577364 22 C 6.610537 6.175754 3.881262 2.616003 2.671826 23 C 8.507118 8.406369 6.082139 4.783876 4.869880 24 C 8.797280 8.378394 6.037007 4.829445 4.722925 25 C 10.196237 9.648301 7.316573 6.184802 5.963685 26 C 11.282796 10.874385 8.502358 7.331997 7.178575 27 C 12.574577 12.065809 9.706630 8.583185 8.357255 28 C 12.881178 12.164771 9.877774 8.846277 8.505165 29 C 11.952392 11.092114 8.887356 7.932216 7.518654 30 C 10.587287 9.787456 7.557581 6.560844 6.186021 31 C 14.280101 13.503416 11.240091 10.244281 9.867161 32 H 1.080356 3.137477 4.463972 4.873769 5.391546 33 H 3.152773 1.080371 2.872421 4.072036 4.445616 34 H 5.138607 5.500289 4.171083 2.766559 2.224156 35 H 7.323276 6.900837 6.326379 5.359050 3.800850 36 H 5.939376 4.879086 2.758613 2.181423 2.210489 37 H 9.279958 9.329152 7.023081 5.722478 5.843457 38 H 11.212688 10.992850 8.606417 7.387081 7.346811 39 H 13.428540 13.008376 10.625768 9.478718 9.294213 40 H 12.381019 11.369796 9.269563 8.414331 7.924039 41 H 9.909864 8.972096 6.838926 5.934380 5.485534 42 H 4.145095 2.665501 1.087020 2.177646 2.912372 43 H 3.901956 3.166180 1.093314 2.117245 3.553106 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635646 3.735153 4.064128 3.638576 2.650382 22 C 3.088379 4.139090 4.661244 4.591740 3.875061 23 C 4.716079 5.576923 6.322551 6.625161 6.135162 24 C 4.820148 5.567401 6.005897 6.185869 5.769739 25 C 6.075382 6.647415 6.897943 7.102219 6.835459 26 C 7.137360 7.690144 8.054534 8.375582 8.134692 27 C 8.345861 8.795685 9.026796 9.347364 9.198035 28 C 8.632345 8.989500 8.995049 9.218623 9.148851 29 C 7.788938 8.126660 7.985582 8.087981 8.024929 30 C 6.479171 6.917334 6.872237 6.948481 6.786069 31 C 9.998322 10.283600 10.205820 10.433534 10.432301 32 H 5.543500 6.153871 6.823950 6.425023 5.615818 33 H 5.554517 6.156394 6.029335 4.912851 3.903083 34 H 1.082996 2.110159 3.400585 3.841914 3.432889 35 H 3.304213 2.190192 1.088596 2.162451 3.331261 36 H 3.477746 4.391170 4.382845 3.706777 2.727237 37 H 5.538685 6.342989 7.178161 7.586812 7.140611 38 H 7.180472 7.802115 8.350383 8.741469 8.442258 39 H 9.202742 9.649660 9.952842 10.335341 10.190371 40 H 8.292171 8.546419 8.225480 8.240395 8.248703 41 H 5.941723 6.361635 6.167620 6.100996 5.931713 42 H 4.316170 5.255655 5.274912 4.260176 2.958735 43 H 4.670119 5.864179 6.283161 5.524254 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613877 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539917 1.475238 0.000000 26 C 6.101116 4.723521 3.020208 2.507345 1.401435 27 C 7.285827 5.975329 4.404332 3.778568 2.422152 28 C 7.450691 6.306147 5.207810 4.267554 2.792426 29 C 6.488102 5.517800 4.955983 3.765227 2.422361 30 C 5.126184 4.131398 3.775016 2.485998 1.400788 31 C 8.831467 7.726743 6.621617 5.705489 4.230371 32 H 6.296885 7.325051 9.051815 9.462792 10.891222 33 H 5.004979 6.456940 8.791578 8.601668 9.775846 34 H 2.958147 3.053668 4.256842 4.663297 6.006639 35 H 4.883028 5.287805 6.704062 6.300533 7.007285 36 H 1.085502 2.132783 4.487670 3.915018 4.949382 37 H 4.931488 3.482851 1.080120 2.213144 2.946118 38 H 6.298733 4.843935 2.718326 2.735401 2.162880 39 H 8.231323 6.870252 5.065261 4.654259 3.406315 40 H 6.949046 6.155100 5.899652 4.635164 3.406707 41 H 4.468518 3.732861 4.043477 2.677252 2.147343 42 H 2.751394 4.143579 6.476906 6.201926 7.348820 43 H 3.087867 4.117735 6.093371 6.142517 7.422030 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455448 3.722539 32 H 11.914611 13.233882 13.614326 12.740351 11.365430 33 H 11.060135 12.182060 12.161559 11.015207 9.765964 34 H 6.922618 8.202575 8.661332 7.960791 6.634198 35 H 8.106629 8.962809 8.855269 7.870049 6.884186 36 H 6.273865 7.337880 7.316699 6.226693 4.934914 37 H 2.908724 4.244484 5.284197 5.315765 4.317737 38 H 1.084470 2.132749 3.385526 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150271 41 H 3.394494 3.874151 3.393409 2.147220 1.083366 42 H 8.616800 9.731528 9.749146 8.657251 7.387789 43 H 8.526132 9.741895 9.984954 9.069976 7.752707 31 32 33 34 35 31 C 0.000000 32 H 15.026667 0.000000 33 H 13.451790 4.168979 0.000000 34 H 10.057411 5.527562 6.131638 0.000000 35 H 9.979722 7.853105 7.020177 4.186054 0.000000 36 H 8.635842 6.862482 4.858611 3.969171 5.131833 37 H 6.626463 9.746361 9.768498 4.951588 7.501923 38 H 4.586216 11.770034 11.276428 6.804797 8.462210 39 H 2.674240 14.047522 13.163587 8.978822 9.868638 40 H 2.674211 13.214383 11.195062 8.584060 8.048559 41 H 4.599807 10.737194 8.879404 6.247160 6.223615 42 H 11.057749 5.194289 2.568195 4.800133 6.248913 43 H 11.347456 4.809832 3.514350 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.627704 2.240371 0.000000 39 H 8.339277 4.694297 2.459225 0.000000 40 H 6.545458 6.338922 4.959201 4.302044 0.000000 41 H 4.125947 4.793261 4.296658 4.958209 2.482235 42 H 2.485723 7.482187 8.851946 10.702772 8.919525 43 H 3.242409 6.968757 8.563853 10.616018 9.503549 41 42 43 41 H 0.000000 42 H 6.563933 0.000000 43 H 7.116311 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637802 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422121052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000023 -0.000020 0.000013 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2118 1813. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2409 1963. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000000279 -0.000001131 2 9 0.000000591 0.000001565 0.000000003 3 9 0.000000304 0.000001415 0.000001049 4 8 0.000000267 0.000000650 -0.000000486 5 1 0.000000098 0.000001089 -0.000001182 6 7 0.000000491 0.000002667 -0.000000219 7 7 0.000000326 0.000002022 -0.000000360 8 7 0.000000248 0.000001292 0.000000585 9 7 -0.000000029 -0.000000560 -0.000000390 10 7 -0.000000655 -0.000003657 0.000000419 11 6 0.000000783 0.000002810 -0.000000182 12 6 0.000000157 0.000001381 -0.000000190 13 6 0.000000205 0.000000932 -0.000000102 14 6 -0.000000104 0.000001033 0.000000183 15 6 0.000000138 0.000000838 0.000000601 16 6 0.000000293 0.000001036 -0.000000121 17 6 -0.000000307 0.000001129 -0.000000178 18 6 0.000000482 0.000001382 0.000000986 19 6 0.000000040 0.000000906 0.000000903 20 6 0.000000214 0.000001353 0.000000741 21 6 0.000000174 0.000000073 0.000000059 22 6 -0.000000393 0.000000146 -0.000000098 23 6 -0.000000208 -0.000000817 -0.000000982 24 6 -0.000000159 -0.000001008 -0.000000401 25 6 -0.000000366 -0.000001736 -0.000000129 26 6 -0.000000305 -0.000001900 -0.000000775 27 6 -0.000000489 -0.000002562 -0.000000375 28 6 -0.000000539 -0.000002700 0.000000184 29 6 -0.000000349 -0.000002250 0.000000431 30 6 -0.000000168 -0.000001820 0.000000305 31 6 -0.000000488 -0.000003126 0.000000927 32 1 0.000000477 0.000002836 -0.000000667 33 1 0.000000334 0.000001967 0.000000823 34 1 0.000000098 0.000001031 -0.000000548 35 1 0.000000288 0.000001062 0.000001061 36 1 0.000000016 0.000000006 0.000000454 37 1 -0.000000341 -0.000001027 -0.000001144 38 1 -0.000000371 -0.000002095 -0.000001216 39 1 -0.000000513 -0.000002800 -0.000000660 40 1 -0.000000369 -0.000002339 0.000001106 41 1 -0.000000205 -0.000001427 0.000000617 42 1 0.000000151 0.000000749 0.000000454 43 1 0.000000134 0.000000733 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000138 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 135 136 137 156 157 165 167 173 174 175 182 184 186 188 193 195 196 198 199 204 205 DE= 2.86D-11 DEPred=-1.07D-10 R=-2.67D-01 Trust test=-2.67D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00065 0.00237 0.00270 0.00606 Eigenvalues --- 0.00784 0.00971 0.01331 0.01482 0.01570 Eigenvalues --- 0.01702 0.01733 0.01821 0.01838 0.01933 Eigenvalues --- 0.01980 0.02087 0.02091 0.02121 0.02143 Eigenvalues --- 0.02156 0.02178 0.02216 0.02219 0.02292 Eigenvalues --- 0.02409 0.02454 0.02580 0.02647 0.02850 Eigenvalues --- 0.03233 0.03420 0.03766 0.04709 0.04789 Eigenvalues --- 0.05096 0.05582 0.06072 0.06389 0.06933 Eigenvalues --- 0.07172 0.08388 0.08701 0.09638 0.11025 Eigenvalues --- 0.11603 0.12466 0.12916 0.13872 0.14246 Eigenvalues --- 0.14935 0.15047 0.15665 0.15808 0.15977 Eigenvalues --- 0.16073 0.16928 0.17452 0.17709 0.19080 Eigenvalues --- 0.20698 0.21537 0.22068 0.22532 0.22587 Eigenvalues --- 0.23235 0.23540 0.23776 0.24124 0.24353 Eigenvalues --- 0.24973 0.25050 0.26230 0.26582 0.27559 Eigenvalues --- 0.28004 0.29375 0.29633 0.30666 0.31704 Eigenvalues --- 0.32145 0.32368 0.33476 0.34205 0.34465 Eigenvalues --- 0.34835 0.34871 0.35172 0.35313 0.35385 Eigenvalues --- 0.35465 0.35570 0.35714 0.35809 0.35886 Eigenvalues --- 0.36032 0.37012 0.37453 0.38025 0.40148 Eigenvalues --- 0.42380 0.42665 0.43348 0.45544 0.45797 Eigenvalues --- 0.46232 0.46896 0.47977 0.48317 0.48971 Eigenvalues --- 0.49773 0.51022 0.51436 0.52059 0.52464 Eigenvalues --- 0.54015 0.55114 0.56536 0.59581 0.59991 Eigenvalues --- 0.61978 0.65966 1.28748 Eigenvalue 1 is 8.33D-07 Eigenvector: D88 D87 D86 D85 D53 1 0.46772 0.45718 0.43221 0.42168 0.14175 D57 D52 D54 D58 D51 1 0.13957 -0.10883 0.10256 0.10038 -0.09946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.61224648D-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= 1.00000000D-04 Quartic linear search produced a step of -0.71672. Iteration 1 RMS(Cart)= 0.00039334 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00001 0.00001 2.53574 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00001 -0.00001 2.60626 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00001 0.00001 2.49875 R9 2.55184 -0.00000 -0.00000 -0.00001 -0.00001 2.55183 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 -0.00000 0.00000 0.00000 2.74947 R13 2.45747 -0.00000 -0.00000 -0.00001 -0.00001 2.45746 R14 2.60383 0.00000 0.00000 0.00001 0.00001 2.60384 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18837 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05417 -0.00000 -0.00000 -0.00001 -0.00001 2.05416 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00007 0.00008 2.95009 R22 2.77735 -0.00000 -0.00000 -0.00001 -0.00002 2.77733 R23 2.79949 0.00000 -0.00000 -0.00003 -0.00003 2.79946 R24 2.78119 0.00000 0.00000 0.00000 0.00001 2.78120 R25 2.98079 -0.00000 -0.00000 -0.00004 -0.00004 2.98075 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00001 -0.00001 2.04656 R28 2.74562 0.00000 -0.00000 -0.00003 -0.00004 2.74558 R29 2.54389 -0.00000 -0.00000 0.00002 0.00002 2.54390 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00001 0.00001 2.51869 R32 2.79271 -0.00000 -0.00000 -0.00001 -0.00001 2.79270 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00001 0.00001 2.04114 R36 2.78780 -0.00000 -0.00000 -0.00001 -0.00001 2.78779 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04935 0.00000 0.00000 0.00001 0.00001 2.04936 R41 2.64609 0.00000 0.00000 0.00000 0.00001 2.64610 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00001 0.00001 2.64377 R44 2.71732 0.00000 0.00000 0.00002 0.00002 2.71734 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 0.00000 0.00000 0.00000 1.55368 A2 1.87030 0.00000 0.00000 0.00003 0.00003 1.87034 A3 1.79479 -0.00000 -0.00000 -0.00002 -0.00002 1.79477 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00001 -0.00001 1.91220 A6 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 A7 2.27349 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00001 1.94955 A9 1.99857 0.00000 0.00000 0.00001 0.00001 1.99858 A10 2.15963 -0.00000 -0.00000 -0.00001 -0.00001 2.15962 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00001 0.00001 1.92420 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21696 A14 2.14202 -0.00000 -0.00000 -0.00001 -0.00001 2.14201 A15 1.92404 0.00000 0.00000 0.00001 0.00001 1.92406 A16 1.88822 -0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00002 -0.00002 1.90415 A18 1.96321 -0.00000 0.00000 0.00002 0.00002 1.96323 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00001 -0.00001 1.91038 A21 1.97950 -0.00000 -0.00000 -0.00001 -0.00001 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00002 0.00002 2.00208 A24 2.11731 0.00000 -0.00000 0.00000 0.00000 2.11732 A25 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A26 2.03184 -0.00000 -0.00000 -0.00006 -0.00007 2.03178 A27 2.14731 0.00000 -0.00000 -0.00002 -0.00003 2.14728 A28 1.94764 -0.00000 -0.00000 0.00001 0.00001 1.94765 A29 2.07649 0.00000 0.00000 0.00003 0.00003 2.07653 A30 2.10661 0.00000 0.00000 0.00005 0.00005 2.10667 A31 2.10008 0.00000 0.00000 0.00001 0.00001 2.10009 A32 2.08542 0.00000 -0.00000 0.00001 0.00001 2.08542 A33 2.09759 -0.00000 -0.00000 -0.00002 -0.00002 2.09758 A34 2.10963 0.00000 -0.00000 -0.00001 -0.00001 2.10962 A35 2.07425 0.00000 0.00000 0.00001 0.00001 2.07426 A36 2.08177 -0.00000 -0.00000 -0.00001 -0.00001 2.08176 A37 2.01782 0.00000 -0.00000 0.00002 0.00002 2.01784 A38 2.06518 0.00000 0.00000 0.00001 0.00001 2.06519 A39 2.18079 -0.00000 -0.00000 -0.00002 -0.00002 2.18077 A40 2.15296 0.00000 0.00000 -0.00004 -0.00004 2.15292 A41 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00002 -0.00002 2.12881 A43 2.08531 -0.00000 -0.00000 0.00003 0.00003 2.08535 A44 2.18386 -0.00000 -0.00000 0.00000 0.00000 2.18386 A45 2.03210 0.00000 0.00000 -0.00002 -0.00002 2.03208 A46 2.12829 -0.00000 0.00000 -0.00000 -0.00000 2.12829 A47 1.93502 -0.00000 -0.00000 -0.00001 -0.00001 1.93501 A48 1.94958 0.00000 -0.00000 0.00000 0.00000 1.94959 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00001 -0.00001 2.19237 A51 2.09789 0.00000 0.00000 0.00001 0.00001 2.09789 A52 1.93215 -0.00000 -0.00000 -0.00001 -0.00001 1.93214 A53 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A54 2.25113 -0.00000 -0.00000 0.00001 0.00001 2.25114 A55 1.99649 0.00000 0.00000 0.00001 0.00001 1.99649 A56 2.07837 0.00000 0.00000 0.00001 0.00001 2.07838 A57 2.20832 -0.00000 -0.00000 -0.00001 -0.00002 2.20830 A58 2.11659 -0.00000 -0.00000 -0.00001 -0.00002 2.11658 A59 2.08747 0.00000 0.00000 0.00001 0.00001 2.08747 A60 2.07912 0.00000 0.00000 0.00001 0.00001 2.07913 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 0.00000 -0.00000 0.00000 2.07526 A64 2.08710 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10224 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A74 2.07835 0.00000 0.00000 0.00001 0.00001 2.07836 A75 2.09864 0.00000 0.00000 -0.00001 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00001 0.00001 3.14170 A77 3.14164 -0.00000 -0.00000 -0.00006 -0.00006 3.14158 D1 0.00857 -0.00000 0.00000 0.00001 0.00001 0.00858 D2 3.13761 -0.00000 -0.00001 -0.00006 -0.00007 3.13754 D3 -0.00896 0.00000 -0.00000 -0.00001 -0.00001 -0.00897 D4 3.13214 0.00000 -0.00000 0.00008 0.00008 3.13222 D5 -0.89829 -0.00000 0.00000 0.00002 0.00003 -0.89826 D6 1.64392 -0.00000 0.00000 0.00001 0.00002 1.64394 D7 2.86346 -0.00000 0.00000 -0.00002 -0.00001 2.86345 D8 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D9 3.13458 -0.00000 -0.00000 -0.00001 -0.00001 3.13457 D10 0.00549 -0.00000 -0.00000 -0.00001 -0.00001 0.00548 D11 -3.13144 0.00000 0.00000 0.00002 0.00002 -3.13142 D12 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D13 3.13371 0.00000 0.00001 0.00009 0.00009 3.13380 D14 0.00507 -0.00000 -0.00000 -0.00001 -0.00001 0.00506 D15 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13622 D16 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 -0.00000 -0.00000 -0.00003 -0.00003 3.13433 D18 -3.13696 -0.00000 -0.00001 -0.00009 -0.00010 -3.13706 D19 0.00021 -0.00000 -0.00001 -0.00012 -0.00013 0.00008 D20 -0.82721 -0.00000 -0.00002 -0.00009 -0.00011 -0.82732 D21 -2.98055 -0.00000 -0.00002 -0.00012 -0.00014 -2.98069 D22 1.22568 0.00000 -0.00002 -0.00010 -0.00012 1.22556 D23 2.30628 -0.00000 -0.00001 0.00001 -0.00000 2.30627 D24 0.15294 -0.00000 -0.00001 -0.00002 -0.00004 0.15290 D25 -1.92403 0.00000 -0.00001 -0.00000 -0.00001 -1.92404 D26 -0.00562 0.00000 0.00000 -0.00001 -0.00000 -0.00562 D27 -3.13540 0.00000 0.00001 0.00006 0.00007 -3.13533 D28 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D29 -3.13790 -0.00000 -0.00001 -0.00005 -0.00006 -3.13796 D30 1.20809 -0.00000 -0.00000 0.00002 0.00002 1.20812 D31 -1.29143 -0.00000 -0.00000 0.00004 0.00003 -1.29140 D32 -2.59554 -0.00000 -0.00000 0.00007 0.00006 -2.59547 D33 -2.96605 0.00000 -0.00000 0.00004 0.00004 -2.96601 D34 0.81761 -0.00000 -0.00000 0.00006 0.00006 0.81766 D35 -0.48650 0.00000 -0.00000 0.00009 0.00009 -0.48641 D36 -0.86381 0.00000 0.00000 0.00004 0.00004 -0.86376 D37 2.91985 -0.00000 -0.00000 0.00006 0.00006 2.91991 D38 1.61575 -0.00000 0.00000 0.00009 0.00009 1.61583 D39 -0.03983 -0.00000 -0.00000 -0.00006 -0.00006 -0.03989 D40 -2.56006 -0.00000 0.00001 0.00008 0.00009 -2.55997 D41 2.45083 -0.00000 -0.00000 -0.00007 -0.00007 2.45076 D42 -0.06940 -0.00000 0.00001 0.00007 0.00007 -0.06933 D43 0.07408 -0.00000 0.00000 0.00004 0.00004 0.07412 D44 2.66964 -0.00000 -0.00000 0.00001 0.00001 2.66965 D45 -2.39756 0.00000 0.00000 0.00000 0.00001 -2.39755 D46 0.19800 0.00000 -0.00000 -0.00003 -0.00003 0.19797 D47 -2.86957 -0.00000 0.00001 0.00024 0.00025 -2.86932 D48 0.28713 -0.00000 0.00001 0.00024 0.00025 0.28738 D49 -0.28055 0.00000 0.00000 0.00010 0.00011 -0.28045 D50 2.87615 0.00000 0.00001 0.00011 0.00011 2.87626 D51 2.30012 0.00000 0.00001 0.00027 0.00028 2.30040 D52 -0.82637 0.00000 0.00001 0.00027 0.00028 -0.82608 D53 0.06118 -0.00000 -0.00001 -0.00036 -0.00038 0.06080 D54 3.06602 -0.00000 -0.00001 -0.00027 -0.00028 3.06574 D55 -2.48518 -0.00000 -0.00000 -0.00021 -0.00021 -2.48539 D56 0.51966 -0.00000 -0.00000 -0.00011 -0.00012 0.51955 D57 1.22831 -0.00000 -0.00001 -0.00036 -0.00038 1.22794 D58 -2.05003 -0.00000 -0.00001 -0.00027 -0.00028 -2.05031 D59 -0.20680 0.00000 -0.00000 -0.00012 -0.00013 -0.20692 D60 -2.55869 0.00000 -0.00000 -0.00011 -0.00011 -2.55880 D61 2.32188 0.00000 0.00000 0.00004 0.00004 2.32192 D62 -0.03001 0.00000 0.00000 0.00005 0.00006 -0.02996 D63 3.13388 0.00000 0.00000 -0.00002 -0.00001 3.13387 D64 -0.21011 -0.00000 -0.00000 -0.00007 -0.00008 -0.21019 D65 -0.02292 0.00000 -0.00000 -0.00002 -0.00002 -0.02294 D66 2.91627 -0.00000 -0.00001 -0.00008 -0.00008 2.91619 D67 -2.83403 0.00000 0.00000 -0.00001 -0.00001 -2.83404 D68 0.50738 -0.00000 0.00000 -0.00004 -0.00004 0.50734 D69 0.50584 0.00000 0.00001 0.00005 0.00005 0.50590 D70 -2.43593 0.00000 0.00001 0.00002 0.00002 -2.43591 D71 -0.27010 -0.00000 -0.00001 -0.00006 -0.00007 -0.27017 D72 2.65668 -0.00000 -0.00001 -0.00002 -0.00003 2.65665 D73 2.74734 0.00000 0.00001 0.00020 0.00020 2.74755 D74 -0.25196 0.00000 0.00001 0.00010 0.00010 -0.25186 D75 -0.11183 0.00000 0.00002 0.00012 0.00014 -0.11169 D76 3.01651 -0.00000 0.00001 0.00005 0.00006 3.01657 D77 1.20781 0.00000 0.00002 0.00018 0.00020 1.20800 D78 -1.94704 0.00000 0.00001 0.00010 0.00012 -1.94693 D79 -2.72925 0.00000 0.00002 0.00016 0.00018 -2.72907 D80 0.39909 -0.00000 0.00001 0.00009 0.00010 0.39919 D81 0.00799 0.00000 0.00000 0.00001 0.00001 0.00801 D82 -3.13933 0.00000 0.00001 0.00006 0.00007 -3.13926 D83 -3.13305 -0.00000 0.00000 -0.00009 -0.00009 -3.13314 D84 0.00282 0.00000 0.00001 -0.00004 -0.00003 0.00278 D85 -3.06447 0.00000 0.00001 -0.00069 -0.00068 -3.06515 D86 0.07846 0.00000 0.00001 -0.00071 -0.00070 0.07776 D87 0.08309 0.00000 0.00001 -0.00075 -0.00074 0.08235 D88 -3.05716 0.00000 0.00001 -0.00077 -0.00076 -3.05793 D89 -3.13568 -0.00000 -0.00000 -0.00004 -0.00004 -3.13572 D90 0.01124 0.00000 -0.00000 -0.00010 -0.00010 0.01114 D91 0.00458 -0.00000 0.00000 -0.00002 -0.00002 0.00456 D92 -3.13168 0.00000 0.00000 -0.00008 -0.00008 -3.13176 D93 3.13673 0.00000 0.00000 0.00004 0.00005 3.13678 D94 -0.00379 0.00000 0.00000 0.00003 0.00003 -0.00377 D95 -0.00356 -0.00000 -0.00000 0.00003 0.00003 -0.00353 D96 3.13911 0.00000 -0.00000 0.00001 0.00001 3.13911 D97 -0.00234 0.00000 -0.00000 0.00000 -0.00000 -0.00234 D98 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D99 3.13401 -0.00000 -0.00000 0.00006 0.00006 3.13407 D100 -0.00503 -0.00000 -0.00000 0.00004 0.00004 -0.00499 D101 -0.00098 -0.00000 0.00000 0.00002 0.00002 -0.00097 D102 -3.14108 0.00000 0.00000 0.00001 0.00001 -3.14108 D103 3.13807 -0.00000 -0.00000 0.00003 0.00003 3.13810 D104 -0.00203 -0.00000 -0.00000 0.00002 0.00002 -0.00200 D105 0.00200 -0.00000 -0.00000 -0.00001 -0.00001 0.00198 D106 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 0.00001 0.00001 -0.00062 D109 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00030 D110 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 D111 -3.14015 0.00000 -0.00000 -0.00002 -0.00002 -3.14017 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002109 0.000006 NO RMS Displacement 0.000393 0.000004 NO Predicted change in Energy=-1.120115D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649464 5.299944 7.298109 2 9 0 -1.111917 7.918782 3.843497 3 9 0 3.888061 9.620569 3.884877 4 8 0 3.115771 5.624306 4.903900 5 1 0 3.257073 5.387585 3.965622 6 7 0 5.254115 7.458932 0.949444 7 7 0 4.347828 6.054583 2.457110 8 7 0 4.950284 7.089416 3.081343 9 7 0 2.054643 7.542667 8.479395 10 7 0 -0.390988 9.414473 15.446155 11 6 0 4.553295 6.322088 1.180073 12 6 0 5.482148 7.915898 2.169119 13 6 0 4.939546 7.173864 4.533807 14 6 0 3.540160 6.926839 5.063362 15 6 0 2.419327 8.005019 4.927870 16 6 0 1.063678 7.508203 4.596257 17 6 0 0.116930 8.358351 4.155414 18 6 0 0.344787 9.789734 4.256108 19 6 0 1.632250 10.179269 4.202339 20 6 0 2.657993 9.344016 4.365589 21 6 0 3.076151 7.577561 6.296764 22 6 0 2.297322 6.917441 7.365250 23 6 0 1.011374 5.521760 8.873392 24 6 0 1.324757 6.764798 9.351617 25 6 0 0.953793 7.318461 10.667732 26 6 0 0.291562 6.537858 11.624876 27 6 0 -0.057494 7.072037 12.854827 28 6 0 0.257946 8.405287 13.144067 29 6 0 0.922337 9.194860 12.199386 30 6 0 1.265721 8.649940 10.971169 31 6 0 -0.101529 8.964226 14.419246 32 1 0 4.184562 5.675293 0.397221 33 1 0 6.010403 8.819415 2.437095 34 1 0 0.834899 6.457438 4.724425 35 1 0 -0.487174 10.425523 4.553853 36 1 0 3.703319 8.371798 6.689398 37 1 0 0.448588 4.732470 9.349793 38 1 0 0.048215 5.502056 11.415164 39 1 0 -0.569532 6.464469 13.592308 40 1 0 1.164280 10.226246 12.430155 41 1 0 1.779728 9.252041 10.231605 42 1 0 5.326214 8.148682 4.819852 43 1 0 5.585110 6.391801 4.942413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139833 0.000000 3 F 5.943842 5.281816 0.000000 4 O 2.826217 4.925690 4.195826 0.000000 5 H 3.701021 5.050738 4.280516 0.977941 0.000000 6 N 7.613165 7.008093 3.893012 4.855522 4.168451 7 N 5.593381 5.933475 3.868611 2.773064 1.977433 8 N 5.646125 6.165956 2.860196 2.972154 2.558347 9 N 2.566985 5.626732 5.365509 4.194075 5.144353 10 N 9.353259 11.720858 12.329472 11.738904 12.701450 11 C 6.848896 6.460487 4.317230 4.052192 3.211350 12 C 6.916589 6.803326 2.896695 4.281374 3.817165 13 C 4.688025 6.136093 2.741003 2.421622 2.518797 14 C 3.348971 4.910585 2.960751 1.379176 1.911668 15 C 3.678063 3.694995 2.419714 2.480605 2.911821 16 C 3.538299 2.338469 3.597956 2.802641 3.115398 17 C 4.645324 1.341857 3.985952 4.126533 4.326889 18 C 5.578008 2.406803 3.566682 5.044678 5.286276 19 C 5.778573 3.573378 2.345551 4.841561 5.065207 20 C 5.096206 4.064000 1.349309 3.786236 4.021470 21 C 2.868042 4.865683 3.263477 2.399343 3.203584 22 C 1.743710 5.002834 4.685120 2.898328 3.849553 23 C 1.714024 5.962711 7.068298 4.493981 5.398831 24 C 2.543251 6.132573 6.679162 4.928553 5.885533 25 C 3.989077 7.155259 7.740591 6.384832 7.345180 26 C 4.700771 8.026616 9.074442 7.347262 8.293465 27 C 6.077100 9.112236 10.125336 8.682326 9.635440 28 C 6.764222 9.413491 10.019343 9.154309 10.116577 29 C 6.302508 8.694105 8.837862 8.413330 9.367028 30 C 4.986091 7.549269 7.618026 7.027723 7.980359 31 C 8.197777 10.675220 11.283641 10.585268 11.547763 32 H 7.361376 6.705427 5.274168 4.631961 3.698175 33 H 7.418485 7.315501 2.691143 4.967167 4.657755 34 H 2.937202 2.588756 4.475716 2.434891 2.754504 35 H 6.194168 2.679302 4.498684 6.012938 6.304461 36 H 3.745014 5.611673 3.075532 3.328953 4.064925 37 H 2.444083 6.550348 8.098691 5.260723 6.107869 38 H 4.422103 8.032223 9.402754 7.198708 8.112062 39 H 6.774733 9.871602 11.138462 9.475008 10.415166 40 H 7.130340 9.178025 8.989305 9.034970 9.971998 41 H 4.923559 7.137724 6.697898 6.582546 7.508602 42 H 5.270252 6.515801 2.260291 3.356427 3.554534 43 H 4.714951 6.956254 3.797802 2.586150 2.717044 6 7 8 9 10 6 N 0.000000 7 N 2.250913 0.000000 8 N 2.184914 1.350370 0.000000 9 N 8.181918 6.613698 6.142404 0.000000 10 N 15.679476 14.228863 13.668345 7.617120 0.000000 11 C 1.355268 1.320833 2.088353 7.811093 15.412004 12 C 1.322280 2.198661 1.340934 7.190735 14.595175 13 C 3.609414 2.432198 1.454956 4.901667 12.349667 14 C 4.488328 2.864561 2.437885 3.775617 11.377374 15 C 4.915497 3.691608 3.264006 3.600013 10.978104 16 C 5.555307 4.180263 4.192380 4.007737 11.111715 17 C 6.121917 5.108040 5.111275 4.808001 11.351397 18 C 6.361460 5.762993 5.466479 5.080263 11.220488 19 C 5.576689 5.237673 4.670457 5.042152 11.449970 20 C 4.686517 4.161514 3.462240 4.531256 11.492615 21 C 5.775070 4.321986 3.753610 2.410098 9.955233 22 C 7.085083 5.388779 5.041790 1.300430 8.874864 23 C 9.194696 7.251517 7.177770 2.308183 7.766663 24 C 9.301515 7.561586 7.250252 1.377892 6.863524 25 C 10.628152 8.973916 8.577744 2.459870 5.388416 26 C 11.808478 10.036672 9.746787 3.743280 4.831456 27 C 13.042278 11.338192 10.981763 4.881293 3.509018 28 C 13.212347 11.681780 11.180696 5.072613 2.595994 29 C 12.179448 10.793853 10.188030 4.224949 3.509211 30 C 10.851763 9.419366 8.846501 2.838554 4.832670 31 C 14.573414 13.090283 12.553238 6.477017 1.158037 32 H 2.151804 2.100871 3.128991 8.564179 16.167484 33 H 2.153135 3.226275 2.128804 7.333997 14.510946 34 H 5.897706 4.200437 4.476104 4.094545 11.189386 35 H 7.399650 6.846801 6.547048 5.493776 10.939549 36 H 6.015427 4.867970 4.027094 2.570929 9.722722 37 H 10.054479 8.028769 8.069320 3.351749 7.732508 38 H 11.851668 9.951818 9.798089 4.099828 5.634607 39 H 13.955137 12.179535 11.888621 5.847281 3.488718 40 H 12.497659 11.269399 10.562850 4.858276 3.489139 41 H 10.071996 8.789860 8.115147 2.463285 5.650657 42 H 3.932049 3.305305 2.070213 4.945976 12.132887 43 H 4.146339 2.796661 2.086444 5.128249 12.457083 11 12 13 14 15 11 C 0.000000 12 C 2.093134 0.000000 13 C 3.481700 2.537081 0.000000 14 C 4.058584 3.623010 1.516487 0.000000 15 C 4.629477 4.123048 2.682836 1.561121 0.000000 16 C 5.025396 5.057676 3.890762 2.586336 1.481410 17 C 5.716673 5.738179 4.980342 3.819960 2.454090 18 C 6.260839 5.853142 5.294498 4.365574 2.817834 19 C 5.704773 4.906990 4.481131 3.867788 2.423479 20 C 4.782440 3.852253 3.153307 2.666056 1.471746 21 C 5.471626 4.789650 2.596773 1.469701 1.577343 22 C 6.610619 6.175744 3.881259 2.615993 2.671804 23 C 8.507225 8.406366 6.082103 4.783861 4.869912 24 C 8.797362 8.378377 6.036996 4.829430 4.722898 25 C 10.196316 9.648282 7.316569 6.184789 5.963654 26 C 11.282856 10.874397 8.502442 7.331995 7.178428 27 C 12.574644 12.065823 9.706707 8.583188 8.357137 28 C 12.881261 12.164755 9.877771 8.846271 8.505156 29 C 11.952487 11.092064 8.887266 7.932197 7.518753 30 C 10.587379 9.787398 7.557475 6.560817 6.186129 31 C 14.280196 13.503409 11.240096 10.244287 9.867169 32 H 1.080354 3.137461 4.463973 4.873858 5.391702 33 H 3.152762 1.080374 2.872416 4.072006 4.445563 34 H 5.138795 5.500328 4.171057 2.766523 2.224141 35 H 7.323039 6.900578 6.326371 5.359087 3.800852 36 H 5.939397 4.879037 2.758601 2.181403 2.210463 37 H 9.280077 9.329149 7.023022 5.722461 5.843526 38 H 11.212729 10.992889 8.606575 7.387088 7.346562 39 H 13.428597 13.008410 10.625894 9.478727 9.294034 40 H 12.381123 11.369720 9.269411 8.414305 7.924221 41 H 9.909971 8.972004 6.838726 5.934342 5.485777 42 H 4.145098 2.665500 1.087017 2.177657 2.912439 43 H 3.901884 3.166169 1.093313 2.117243 3.553149 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416173 1.452899 0.000000 19 C 2.759174 2.369418 1.346176 0.000000 20 C 2.442387 2.733625 2.358299 1.332834 0.000000 21 C 2.635637 3.735238 4.064276 3.638730 2.650407 22 C 3.088398 4.139248 4.661462 4.591934 3.875089 23 C 4.716203 5.577238 6.322915 6.625452 6.135248 24 C 4.820193 5.567655 6.006230 6.186132 5.769780 25 C 6.075433 6.647706 6.898334 7.102523 6.835508 26 C 7.137172 7.690094 8.054581 8.375642 8.134603 27 C 8.345732 8.795727 9.026942 9.347496 9.197984 28 C 8.632440 8.989881 8.995557 9.219014 9.148940 29 C 7.789247 8.127356 7.986433 8.088622 8.025156 30 C 6.479497 6.918038 6.873085 6.949119 6.786298 31 C 9.998442 10.284020 10.206373 10.433960 10.432412 32 H 5.543588 6.153733 6.823745 6.424875 5.615860 33 H 5.554398 6.156153 6.029057 4.912586 3.902941 34 H 1.082993 2.110147 3.400549 3.841923 3.432895 35 H 3.304193 2.190182 1.088594 2.162444 3.331242 36 H 3.477749 4.391291 4.383056 3.706986 2.727270 37 H 5.538875 6.343389 7.178602 7.587158 7.140737 38 H 7.180061 7.801737 8.350103 8.741300 8.442043 39 H 9.202483 9.649507 9.952789 10.335333 10.190243 40 H 8.292637 8.547356 8.226612 8.241247 8.249044 41 H 5.942292 6.362677 6.168852 6.101930 5.932111 42 H 4.316181 5.255671 5.274986 4.260279 2.958815 43 H 4.670067 5.864100 6.283148 5.524285 4.197179 21 22 23 24 25 21 C 0.000000 22 C 1.477835 0.000000 23 C 3.889554 2.424062 0.000000 24 C 3.613875 2.216943 1.368229 0.000000 25 C 4.865891 3.587795 2.539903 1.475235 0.000000 26 C 6.101122 4.723512 3.020141 2.507329 1.401433 27 C 7.285841 5.975325 4.404278 3.778557 2.422150 28 C 7.450702 6.306144 5.207787 4.267548 2.792423 29 C 6.488106 5.517798 4.955989 3.765227 2.422359 30 C 5.126179 4.131392 3.775032 2.485999 1.400788 31 C 8.831490 7.726751 6.621603 5.705493 4.230379 32 H 6.296967 7.325164 9.051970 9.462912 10.891339 33 H 5.004906 6.456872 8.791515 8.601590 9.775764 34 H 2.958063 3.053562 4.256825 4.663190 6.006530 35 H 4.883228 5.288101 6.704547 6.300995 7.007834 36 H 1.085502 2.132782 4.487662 3.915024 4.949399 37 H 4.931492 3.482862 1.080123 2.213150 2.946108 38 H 6.298740 4.843923 2.718211 2.735380 2.162881 39 H 8.231339 6.870246 5.065189 4.654245 3.406313 40 H 6.949048 6.155098 5.899672 4.635167 3.406706 41 H 4.468508 3.732860 4.043526 2.677266 2.147348 42 H 2.751405 4.143573 6.476862 6.201910 7.348812 43 H 3.087907 4.117765 6.093327 6.142542 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.407563 1.400256 0.000000 29 C 2.790626 2.428178 1.399022 0.000000 30 C 2.416031 2.790849 2.407686 1.386856 0.000000 31 C 3.721597 2.455550 1.437956 2.455458 3.722551 32 H 11.914684 13.233967 13.614450 12.740508 11.365585 33 H 11.060107 12.182029 12.161476 11.015067 9.765815 34 H 6.922277 8.202289 8.661256 7.960915 6.634341 35 H 8.106771 8.963072 8.855977 7.871178 6.885294 36 H 6.273943 7.337956 7.316725 6.226657 4.934856 37 H 2.908623 4.244404 5.284169 5.315783 4.317770 38 H 1.084474 2.132755 3.385534 3.875035 3.404206 39 H 2.148874 1.084067 2.156946 3.408950 3.874895 40 H 3.874830 3.409121 2.155691 1.084226 2.150272 41 H 3.394499 3.874157 3.393412 2.147220 1.083367 42 H 8.616892 9.731613 9.749140 8.657144 7.387663 43 H 8.526330 9.742074 9.984985 9.069854 7.752562 31 32 33 34 35 31 C 0.000000 32 H 15.026804 0.000000 33 H 13.451715 4.168967 0.000000 34 H 10.057358 5.527809 6.131611 0.000000 35 H 9.980486 7.852858 7.019882 4.186009 0.000000 36 H 8.635878 6.862523 4.858506 3.969096 5.132112 37 H 6.626443 9.746536 9.768434 4.951644 7.502503 38 H 4.586235 11.770065 11.276448 6.804235 8.461959 39 H 2.674255 14.047581 13.163590 8.978409 9.868658 40 H 2.674220 13.214566 11.194879 8.584327 8.050040 41 H 4.599816 10.737385 8.879198 6.247522 6.225172 42 H 11.057752 5.194294 2.568176 4.800138 6.249019 43 H 11.347494 4.809749 3.514371 4.755663 7.300310 36 37 38 39 40 36 H 0.000000 37 H 5.560187 0.000000 38 H 6.627825 2.240161 0.000000 39 H 8.339384 4.694180 2.459229 0.000000 40 H 6.545379 6.338961 4.959211 4.302054 0.000000 41 H 4.125804 4.793334 4.296665 4.958216 2.482232 42 H 2.485714 7.482119 8.852121 10.702915 8.919343 43 H 3.242450 6.968662 8.564191 10.616289 9.503315 41 42 43 41 H 0.000000 42 H 6.563690 0.000000 43 H 7.116000 1.780078 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278132 0.0637788 0.0619105 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4312895427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000177 -0.000090 0.000055 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. B after Tr= 0.000524 -0.000340 0.000222 Rot= 1.000000 0.000007 -0.000002 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3226 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2336 1818. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002017 -0.000001209 -0.000003543 2 9 0.000002734 0.000002252 0.000000286 3 9 0.000000920 -0.000002313 -0.000000224 4 8 -0.000000045 -0.000000450 -0.000000912 5 1 0.000001096 0.000003993 0.000000519 6 7 0.000000184 0.000002288 0.000011520 7 7 -0.000000228 -0.000002984 -0.000001007 8 7 0.000002381 0.000006209 -0.000001719 9 7 -0.000002396 -0.000002588 0.000008496 10 7 0.000000460 -0.000003545 0.000004199 11 6 -0.000004568 0.000000108 -0.000003964 12 6 0.000002843 0.000008570 -0.000000302 13 6 0.000001890 0.000000166 -0.000003570 14 6 -0.000000988 0.000003804 -0.000005093 15 6 0.000005405 -0.000000980 -0.000009318 16 6 -0.000002708 -0.000000127 0.000001235 17 6 -0.000006619 -0.000002035 0.000002869 18 6 0.000003276 0.000004788 -0.000004276 19 6 0.000003891 -0.000000430 0.000004803 20 6 -0.000001400 0.000004878 0.000004906 21 6 -0.000000127 0.000003050 0.000000716 22 6 0.000001391 -0.000006845 -0.000000629 23 6 0.000002755 -0.000001593 -0.000002961 24 6 -0.000000891 0.000001685 -0.000001620 25 6 0.000001141 -0.000000842 -0.000001594 26 6 -0.000003565 -0.000001168 0.000003025 27 6 0.000001370 -0.000002134 -0.000002006 28 6 0.000000083 -0.000000536 0.000004329 29 6 -0.000001019 -0.000005319 0.000001630 30 6 -0.000000706 -0.000000343 0.000003127 31 6 -0.000001651 -0.000005293 -0.000010270 32 1 0.000000013 0.000001303 -0.000000788 33 1 0.000000669 0.000000014 0.000000307 34 1 0.000000436 -0.000001475 -0.000001310 35 1 -0.000001852 0.000001046 0.000001306 36 1 0.000000502 0.000000812 0.000000872 37 1 0.000001362 0.000000911 -0.000003899 38 1 -0.000000289 0.000001156 0.000000729 39 1 -0.000000284 -0.000002387 -0.000000179 40 1 -0.000001003 -0.000002588 0.000001362 41 1 -0.000001118 -0.000002369 0.000000535 42 1 -0.000000973 0.000002649 0.000001153 43 1 -0.000000354 -0.000000127 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011520 RMS 0.000003115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007804 RMS 0.000002156 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 4.04D-09 DEPred=-1.12D-10 R=-3.61D+01 Trust test=-3.61D+01 RLast= 1.83D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00150 0.00184 0.00238 0.00637 Eigenvalues --- 0.00773 0.00981 0.01250 0.01477 0.01561 Eigenvalues --- 0.01685 0.01715 0.01832 0.01851 0.01964 Eigenvalues --- 0.01994 0.02077 0.02093 0.02121 0.02148 Eigenvalues --- 0.02156 0.02181 0.02214 0.02217 0.02289 Eigenvalues --- 0.02388 0.02473 0.02604 0.02692 0.03036 Eigenvalues --- 0.03212 0.03319 0.03438 0.04618 0.04955 Eigenvalues --- 0.05154 0.05582 0.06206 0.06424 0.06645 Eigenvalues --- 0.07144 0.08308 0.08696 0.09528 0.10945 Eigenvalues --- 0.11644 0.12402 0.12942 0.13885 0.14112 Eigenvalues --- 0.14998 0.15144 0.15714 0.15822 0.15981 Eigenvalues --- 0.16016 0.17008 0.17330 0.17975 0.19282 Eigenvalues --- 0.20565 0.21587 0.22061 0.22557 0.22616 Eigenvalues --- 0.23275 0.23492 0.23800 0.24218 0.24380 Eigenvalues --- 0.25007 0.25660 0.26243 0.26942 0.27574 Eigenvalues --- 0.28576 0.29356 0.29667 0.30804 0.31391 Eigenvalues --- 0.32166 0.32302 0.33460 0.34341 0.34733 Eigenvalues --- 0.34816 0.34916 0.35283 0.35339 0.35384 Eigenvalues --- 0.35469 0.35564 0.35758 0.35807 0.35897 Eigenvalues --- 0.36160 0.36901 0.37886 0.38303 0.40328 Eigenvalues --- 0.42634 0.42975 0.43524 0.45649 0.45853 Eigenvalues --- 0.46794 0.47057 0.48097 0.48401 0.48840 Eigenvalues --- 0.49700 0.51019 0.51609 0.51889 0.52157 Eigenvalues --- 0.54164 0.55216 0.56203 0.59287 0.60073 Eigenvalues --- 0.62384 0.65325 1.28822 Eigenvalue 1 is 3.20D-06 Eigenvector: D87 D88 D85 D86 D92 1 0.49850 0.49789 0.47104 0.47043 0.06108 D90 D83 D57 D53 D4 1 0.06049 0.05889 -0.05468 -0.05271 -0.04866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.28352730D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03087 0.84227 0.12686 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039252 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53574 -0.00000 -0.00001 -0.00000 -0.00001 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60626 -0.00000 0.00001 0.00000 0.00001 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49875 -0.00000 -0.00001 -0.00000 -0.00001 2.49874 R9 2.55183 0.00001 0.00001 0.00000 0.00001 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74947 -0.00000 -0.00000 -0.00000 -0.00001 2.74946 R13 2.45746 0.00001 0.00001 -0.00000 0.00001 2.45747 R14 2.60384 -0.00000 -0.00001 -0.00000 -0.00001 2.60383 R15 2.18837 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05416 0.00000 0.00001 -0.00000 0.00001 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95009 -0.00000 -0.00007 -0.00000 -0.00008 2.95001 R22 2.77733 0.00000 0.00001 -0.00000 0.00001 2.77735 R23 2.79946 0.00000 0.00003 0.00000 0.00003 2.79949 R24 2.78120 -0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98075 0.00000 0.00004 -0.00000 0.00004 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04656 0.00000 0.00001 0.00000 0.00001 2.04657 R28 2.74558 0.00000 0.00003 0.00000 0.00004 2.74562 R29 2.54390 0.00000 -0.00001 -0.00000 -0.00002 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51869 -0.00000 -0.00001 -0.00000 -0.00002 2.51867 R32 2.79270 0.00000 0.00001 0.00000 0.00001 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04114 -0.00000 -0.00001 0.00000 -0.00001 2.04113 R36 2.78779 0.00000 0.00001 -0.00000 0.00001 2.78780 R37 2.64832 0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04936 -0.00000 -0.00001 0.00000 -0.00001 2.04935 R41 2.64610 -0.00000 -0.00001 0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64377 -0.00000 -0.00001 0.00000 -0.00001 2.64376 R44 2.71734 -0.00001 -0.00002 0.00000 -0.00002 2.71733 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 A1 1.55368 -0.00000 -0.00000 -0.00000 -0.00001 1.55367 A2 1.87034 -0.00000 -0.00003 0.00000 -0.00003 1.87030 A3 1.79477 0.00001 0.00002 -0.00000 0.00002 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00001 -0.00000 0.00000 1.91220 A6 2.09747 -0.00001 -0.00001 -0.00000 -0.00001 2.09746 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99858 -0.00000 -0.00001 0.00000 -0.00001 1.99857 A10 2.15962 0.00000 0.00001 -0.00000 0.00001 2.15963 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92420 -0.00001 -0.00001 0.00000 -0.00001 1.92419 A13 2.21696 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14201 0.00000 0.00001 -0.00000 0.00001 2.14202 A15 1.92406 -0.00001 -0.00001 -0.00000 -0.00001 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90415 0.00000 0.00002 -0.00000 0.00002 1.90417 A18 1.96323 0.00000 -0.00002 -0.00000 -0.00002 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 0.00000 1.87323 A20 1.91038 -0.00000 0.00001 0.00000 0.00001 1.91039 A21 1.97950 0.00000 0.00001 -0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00001 2.00568 A23 2.00208 -0.00000 -0.00002 -0.00000 -0.00002 2.00206 A24 2.11732 -0.00000 -0.00000 0.00000 -0.00000 2.11732 A25 2.10862 -0.00000 -0.00001 0.00000 -0.00001 2.10861 A26 2.03178 0.00000 0.00006 0.00000 0.00007 2.03184 A27 2.14728 -0.00000 0.00002 -0.00000 0.00002 2.14730 A28 1.94765 0.00000 -0.00001 -0.00000 -0.00001 1.94764 A29 2.07653 -0.00000 -0.00003 -0.00000 -0.00003 2.07649 A30 2.10667 -0.00000 -0.00005 0.00000 -0.00005 2.10661 A31 2.10009 -0.00000 -0.00001 0.00000 -0.00001 2.10008 A32 2.08542 0.00000 -0.00001 -0.00000 -0.00001 2.08542 A33 2.09758 0.00000 0.00002 -0.00000 0.00002 2.09759 A34 2.10962 0.00000 0.00001 0.00000 0.00001 2.10963 A35 2.07426 0.00000 -0.00001 0.00000 -0.00001 2.07425 A36 2.08176 -0.00000 0.00001 -0.00000 0.00001 2.08177 A37 2.01784 0.00000 -0.00002 -0.00000 -0.00002 2.01782 A38 2.06519 -0.00000 -0.00001 -0.00000 -0.00001 2.06517 A39 2.18077 0.00000 0.00002 0.00000 0.00002 2.18079 A40 2.15292 -0.00000 0.00003 0.00000 0.00004 2.15296 A41 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 A42 2.12881 0.00000 0.00002 0.00000 0.00002 2.12883 A43 2.08535 0.00000 -0.00003 -0.00000 -0.00003 2.08531 A44 2.18386 0.00000 -0.00000 -0.00000 -0.00000 2.18386 A45 2.03208 -0.00000 0.00002 0.00000 0.00002 2.03210 A46 2.12829 0.00000 0.00000 -0.00000 -0.00000 2.12829 A47 1.93501 -0.00000 0.00001 0.00000 0.00001 1.93502 A48 1.94959 -0.00000 -0.00000 0.00000 -0.00000 1.94958 A49 1.99285 0.00000 -0.00000 0.00000 0.00000 1.99285 A50 2.19237 0.00000 0.00001 -0.00000 0.00001 2.19237 A51 2.09789 -0.00000 -0.00001 0.00000 -0.00001 2.09789 A52 1.93214 0.00000 0.00001 0.00000 0.00001 1.93215 A53 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.25114 -0.00000 -0.00001 -0.00000 -0.00001 2.25113 A55 1.99649 -0.00000 -0.00001 0.00000 -0.00001 1.99649 A56 2.07838 -0.00000 -0.00001 0.00000 -0.00001 2.07837 A57 2.20830 0.00001 0.00001 -0.00000 0.00001 2.20831 A58 2.11658 0.00001 0.00001 0.00000 0.00002 2.11659 A59 2.08747 -0.00000 -0.00001 -0.00000 -0.00001 2.08747 A60 2.07913 -0.00000 -0.00001 0.00000 -0.00001 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07526 -0.00000 -0.00000 0.00000 -0.00000 2.07526 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.10224 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00001 2.09383 A67 2.10003 0.00000 -0.00000 -0.00000 -0.00000 2.10003 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10619 0.00000 0.00000 -0.00000 0.00000 2.10619 A74 2.07836 -0.00000 -0.00001 -0.00000 -0.00001 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00001 2.09864 A76 3.14170 -0.00000 -0.00001 -0.00000 -0.00001 3.14169 A77 3.14158 0.00000 0.00006 -0.00000 0.00006 3.14164 D1 0.00858 -0.00000 -0.00001 0.00000 -0.00001 0.00857 D2 3.13754 0.00000 0.00006 -0.00000 0.00006 3.13760 D3 -0.00897 0.00000 0.00001 0.00000 0.00001 -0.00896 D4 3.13222 -0.00000 -0.00008 -0.00000 -0.00008 3.13214 D5 -0.89826 0.00000 -0.00003 -0.00000 -0.00003 -0.89829 D6 1.64394 -0.00000 -0.00002 -0.00000 -0.00002 1.64392 D7 2.86345 0.00000 0.00001 -0.00000 0.00001 2.86346 D8 -0.00671 -0.00000 -0.00001 0.00000 -0.00001 -0.00672 D9 3.13457 0.00000 0.00001 0.00000 0.00001 3.13458 D10 0.00548 0.00000 0.00001 -0.00000 0.00001 0.00549 D11 -3.13142 0.00000 -0.00002 0.00000 -0.00002 -3.13144 D12 -0.00131 -0.00000 -0.00001 0.00000 -0.00001 -0.00131 D13 3.13380 -0.00000 -0.00009 -0.00001 -0.00010 3.13371 D14 0.00506 0.00000 0.00001 -0.00000 0.00001 0.00507 D15 -3.13622 -0.00000 -0.00001 -0.00000 -0.00001 -3.13624 D16 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D17 3.13433 0.00000 0.00003 -0.00000 0.00003 3.13436 D18 -3.13706 0.00000 0.00009 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0.00000 -0.00004 -0.86381 D37 2.91991 0.00000 -0.00006 -0.00000 -0.00006 2.91985 D38 1.61583 -0.00000 -0.00008 -0.00000 -0.00009 1.61574 D39 -0.03989 0.00000 0.00006 -0.00000 0.00006 -0.03983 D40 -2.55997 -0.00000 -0.00009 -0.00000 -0.00009 -2.56006 D41 2.45076 0.00000 0.00007 -0.00000 0.00007 2.45083 D42 -0.06933 -0.00000 -0.00007 -0.00000 -0.00007 -0.06940 D43 0.07412 -0.00000 -0.00004 -0.00001 -0.00005 0.07407 D44 2.66965 -0.00000 -0.00001 -0.00001 -0.00001 2.66964 D45 -2.39755 -0.00000 -0.00001 -0.00000 -0.00001 -2.39756 D46 0.19797 -0.00000 0.00003 0.00000 0.00003 0.19800 D47 -2.86932 0.00000 -0.00024 -0.00000 -0.00024 -2.86956 D48 0.28738 0.00000 -0.00024 0.00000 -0.00024 0.28714 D49 -0.28045 0.00000 -0.00010 0.00000 -0.00010 -0.28055 D50 2.87626 0.00000 -0.00011 0.00000 -0.00011 2.87615 D51 2.30040 -0.00000 -0.00027 -0.00000 -0.00027 2.30013 D52 -0.82608 -0.00000 -0.00027 0.00000 -0.00027 -0.82635 D53 0.06080 0.00000 0.00036 0.00001 0.00037 0.06117 D54 3.06574 0.00000 0.00027 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2.65667 D73 2.74755 -0.00000 -0.00020 -0.00000 -0.00020 2.74735 D74 -0.25186 0.00000 -0.00010 0.00000 -0.00010 -0.25195 D75 -0.11169 -0.00000 -0.00013 0.00002 -0.00011 -0.11180 D76 3.01657 0.00000 -0.00006 0.00002 -0.00004 3.01653 D77 1.20800 -0.00000 -0.00019 0.00002 -0.00017 1.20784 D78 -1.94693 0.00000 -0.00011 0.00001 -0.00010 -1.94702 D79 -2.72907 -0.00000 -0.00017 0.00002 -0.00015 -2.72922 D80 0.39919 0.00000 -0.00009 0.00001 -0.00008 0.39911 D81 0.00801 -0.00000 -0.00001 -0.00000 -0.00001 0.00799 D82 -3.13926 -0.00000 -0.00007 -0.00000 -0.00007 -3.13933 D83 -3.13314 0.00000 0.00009 -0.00000 0.00009 -3.13305 D84 0.00278 -0.00000 0.00003 0.00000 0.00003 0.00282 D85 -3.06515 -0.00000 0.00066 0.00000 0.00066 -3.06449 D86 0.07776 0.00000 0.00068 0.00000 0.00068 0.07844 D87 0.08235 0.00000 0.00072 -0.00000 0.00072 0.08307 D88 -3.05793 0.00000 0.00074 0.00000 0.00074 -3.05719 D89 -3.13572 -0.00000 0.00004 -0.00000 0.00004 -3.13568 D90 0.01114 0.00000 0.00010 0.00000 0.00010 0.01124 D91 0.00456 -0.00000 0.00002 -0.00000 0.00002 0.00458 D92 -3.13176 -0.00000 0.00008 0.00000 0.00008 -3.13168 D93 3.13678 -0.00000 -0.00004 -0.00000 -0.00005 3.13673 D94 -0.00377 0.00000 -0.00003 0.00000 -0.00002 -0.00379 D95 -0.00353 0.00000 -0.00002 -0.00000 -0.00003 -0.00356 D96 3.13911 0.00000 -0.00001 0.00000 -0.00000 3.13911 D97 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D98 -3.14140 0.00000 0.00002 0.00000 0.00002 -3.14138 D99 3.13407 0.00000 -0.00005 0.00000 -0.00005 3.13401 D100 -0.00499 -0.00000 -0.00004 0.00000 -0.00004 -0.00503 D101 -0.00097 -0.00000 -0.00002 -0.00000 -0.00002 -0.00099 D102 -3.14108 -0.00000 -0.00001 -0.00000 -0.00001 -3.14108 D103 3.13810 -0.00000 -0.00003 -0.00000 -0.00003 3.13807 D104 -0.00200 -0.00000 -0.00002 -0.00000 -0.00002 -0.00203 D105 0.00198 0.00000 0.00001 -0.00000 0.00001 0.00199 D106 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D108 -0.00062 -0.00000 -0.00001 -0.00000 -0.00001 -0.00063 D109 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D110 3.14082 -0.00000 -0.00001 -0.00000 -0.00001 3.14081 D111 -3.14017 0.00000 0.00002 0.00000 0.00003 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002134 0.000006 NO RMS Displacement 0.000393 0.000004 NO Predicted change in Energy=-3.796627D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649250 5.299988 7.297944 2 9 0 -1.111948 7.919210 3.843866 3 9 0 3.888134 9.620459 3.884642 4 8 0 3.115762 5.624273 4.903854 5 1 0 3.257057 5.387583 3.965567 6 7 0 5.254096 7.458799 0.949432 7 7 0 4.347775 6.054510 2.457120 8 7 0 4.950357 7.089289 3.081331 9 7 0 2.054744 7.542568 8.479401 10 7 0 -0.391126 9.414512 15.446025 11 6 0 4.553184 6.322014 1.180074 12 6 0 5.482242 7.915738 2.169091 13 6 0 4.939606 7.173771 4.533789 14 6 0 3.540200 6.926794 5.063322 15 6 0 2.419442 8.004994 4.927829 16 6 0 1.063711 7.508316 4.596277 17 6 0 0.116970 8.358614 4.155712 18 6 0 0.344969 9.789982 4.256573 19 6 0 1.632461 10.179382 4.202711 20 6 0 2.658158 9.344027 4.365658 21 6 0 3.076226 7.577499 6.296754 22 6 0 2.297348 6.917381 7.365211 23 6 0 1.011182 5.521792 8.873238 24 6 0 1.324734 6.764752 9.351558 25 6 0 0.953777 7.318419 10.667678 26 6 0 0.292115 6.537646 11.625079 27 6 0 -0.056975 7.071853 12.855006 28 6 0 0.257852 8.405305 13.143967 29 6 0 0.921686 9.195045 12.199040 30 6 0 1.265116 8.650095 10.970851 31 6 0 -0.101669 8.964269 14.419112 32 1 0 4.184357 5.675253 0.397237 33 1 0 6.010607 8.819195 2.437041 34 1 0 0.834892 6.457534 4.724268 35 1 0 -0.486902 10.425792 4.554528 36 1 0 3.703412 8.371706 6.689421 37 1 0 0.448212 4.732584 9.349552 38 1 0 0.049291 5.501676 11.415604 39 1 0 -0.568556 6.464149 13.592692 40 1 0 1.163150 10.226591 12.429595 41 1 0 1.778687 9.252325 10.231090 42 1 0 5.326268 8.148602 4.819817 43 1 0 5.585147 6.391712 4.942443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139571 0.000000 3 F 5.943879 5.281736 0.000000 4 O 2.826214 4.925835 4.195813 0.000000 5 H 3.701007 5.050956 4.280426 0.977941 0.000000 6 N 7.613080 7.008299 3.892824 4.855452 4.168354 7 N 5.593293 5.933696 3.868472 2.772989 1.977340 8 N 5.646125 6.166179 2.860147 2.972137 2.558308 9 N 2.566989 5.626543 5.365702 4.194062 5.144338 10 N 9.353270 11.720307 12.329641 11.738890 12.701429 11 C 6.848774 6.460693 4.317026 4.052106 3.211243 12 C 6.916582 6.803545 2.896614 4.281351 3.817112 13 C 4.688076 6.136203 2.741034 2.421632 2.518793 14 C 3.348989 4.910647 2.960772 1.379181 1.911651 15 C 3.678002 3.695004 2.419714 2.480579 2.911768 16 C 3.538159 2.338471 3.597907 2.802702 3.115457 17 C 4.645072 1.341852 3.985900 4.126632 4.327046 18 C 5.577735 2.406809 3.566663 5.044740 5.286404 19 C 5.778341 3.573364 2.345554 4.841570 5.065263 20 C 5.096121 4.063997 1.349307 3.786242 4.021468 21 C 2.868048 4.865617 3.263612 2.399339 3.203571 22 C 1.743708 5.002683 4.685252 2.898311 3.849533 23 C 1.714024 5.962373 7.068381 4.493970 5.398815 24 C 2.543260 6.132280 6.679315 4.928544 5.885521 25 C 3.989091 7.154899 7.740763 6.384823 7.345169 26 C 4.700820 8.026667 9.074660 7.347251 8.293470 27 C 6.077141 9.112169 10.125547 8.682313 9.635439 28 C 6.764242 9.412997 10.019513 9.154302 10.116566 29 C 6.302504 8.693236 8.837986 8.413330 9.367006 30 C 4.986083 7.548414 7.618148 7.027726 7.980339 31 C 8.197787 10.674673 11.283801 10.585252 11.547741 32 H 7.361205 6.705628 5.273935 4.631856 3.698056 33 H 7.418533 7.315731 2.691183 4.967174 4.657724 34 H 2.937158 2.588782 4.475639 2.434942 2.754506 35 H 6.193815 2.679306 4.498694 6.012970 6.304575 36 H 3.745041 5.611563 3.075759 3.328959 4.064924 37 H 2.444082 6.549906 8.098742 5.260719 6.107858 38 H 4.422179 8.032694 9.403004 7.198692 8.112079 39 H 6.774791 9.871783 11.138699 9.474993 10.415174 40 H 7.130326 9.176864 8.989391 9.034976 9.971971 41 H 4.923522 7.136498 6.697962 6.582551 7.508568 42 H 5.270311 6.515806 2.260342 3.356432 3.554519 43 H 4.715032 6.956378 3.797841 2.586177 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613636 6.142409 0.000000 10 N 15.679430 14.228789 13.668348 7.617105 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411914 12 C 1.322275 2.198669 1.340933 7.190759 14.595196 13 C 3.609399 2.432194 1.454953 4.901663 12.349676 14 C 4.488269 2.864497 2.437874 3.775627 11.377372 15 C 4.915408 3.691512 3.263985 3.600071 10.978091 16 C 5.555291 4.180266 4.192453 4.007739 11.111578 17 C 6.122088 5.108211 5.111467 4.807825 11.350958 18 C 6.361692 5.763180 5.466674 5.080007 11.219921 19 C 5.576884 5.237804 4.670610 5.041943 11.449542 20 C 4.686532 4.161520 3.462299 4.531252 11.492503 21 C 5.775038 4.321936 3.753620 2.410102 9.955214 22 C 7.085034 5.388706 5.041788 1.300437 8.874858 23 C 9.194619 7.251429 7.177766 2.308173 7.766676 24 C 9.301468 7.561514 7.250255 1.377886 6.863522 25 C 10.628111 8.973848 8.577750 2.459863 5.388411 26 C 11.808438 10.036597 9.746750 3.743263 4.831439 27 C 13.042235 11.338114 10.981729 4.881275 3.509001 28 C 13.212305 11.681713 11.180704 5.072604 2.595986 29 C 12.179409 10.793797 10.188082 4.224951 3.509209 30 C 10.851727 9.419314 8.846560 2.838565 4.832665 31 C 14.573364 13.090207 12.553238 6.476999 1.158039 32 H 2.151814 2.100871 3.128996 8.564082 16.167347 33 H 2.153130 3.226282 2.128806 7.334081 14.511038 34 H 5.897566 4.200326 4.476092 4.094674 11.189410 35 H 7.399921 6.846995 6.547239 5.493412 10.938764 36 H 6.015438 4.867954 4.027130 2.570915 9.722694 37 H 10.054391 8.028680 8.069322 3.351733 7.732523 38 H 11.851628 9.951735 9.798013 4.099801 5.634585 39 H 13.955094 12.179454 11.888562 5.847259 3.488691 40 H 12.497626 11.269355 10.562936 4.858286 3.489139 41 H 10.071960 8.789815 8.115249 2.463309 5.650658 42 H 3.932037 3.305300 2.070213 4.945979 12.132906 43 H 4.146372 2.796717 2.086458 5.128186 12.457061 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481698 2.537079 0.000000 14 C 4.058511 3.622997 1.516489 0.000000 15 C 4.629357 4.123026 2.682802 1.561080 0.000000 16 C 5.025354 5.057731 3.890809 2.586368 1.481427 17 C 5.716831 5.738374 4.980423 3.819995 2.454096 18 C 6.261048 5.853370 5.294535 4.365569 2.817837 19 C 5.704932 4.907190 4.481129 3.867744 2.423447 20 C 4.782430 3.852320 3.153297 2.666036 1.471744 21 C 5.471569 4.789669 2.596773 1.469709 1.577363 22 C 6.610535 6.175753 3.881264 2.616002 2.671823 23 C 8.507110 8.406363 6.082135 4.783872 4.869882 24 C 8.797276 8.378393 6.037010 4.829443 4.722919 25 C 10.196234 9.648304 7.316580 6.184801 5.963675 26 C 11.282790 10.874386 8.502365 7.331995 7.178565 27 C 12.574572 12.065813 9.706639 8.583184 8.357244 28 C 12.881177 12.164779 9.877786 8.846278 8.505154 29 C 11.952393 11.092123 8.887367 7.932216 7.518644 30 C 10.587288 9.787462 7.557590 6.560844 6.186012 31 C 14.280102 13.503426 11.240104 10.244283 9.867151 32 H 1.080356 3.137474 4.463970 4.873771 5.391557 33 H 3.152770 1.080372 2.872423 4.072031 4.445606 34 H 5.138616 5.500286 4.171085 2.766560 2.224156 35 H 7.323279 6.900824 6.326379 5.359050 3.800849 36 H 5.939382 4.879091 2.758618 2.181423 2.210489 37 H 9.279949 9.329145 7.023075 5.722475 5.843462 38 H 11.212676 10.992846 8.606420 7.387077 7.346799 39 H 13.428534 13.008380 10.625777 9.478717 9.294202 40 H 12.381025 11.369808 9.269578 8.414333 7.924030 41 H 9.909867 8.972102 6.838935 5.934379 5.485525 42 H 4.145095 2.665502 1.087020 2.177647 2.912374 43 H 3.901951 3.166185 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759160 2.369413 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332825 0.000000 21 C 2.635646 3.735157 4.064134 3.638580 2.650384 22 C 3.088375 4.139092 4.661249 4.591745 3.875063 23 C 4.716083 5.576937 6.322570 6.625176 6.135169 24 C 4.820136 5.567396 6.005899 6.185872 5.769738 25 C 6.075365 6.647402 6.897937 7.102219 6.835456 26 C 7.137340 7.690126 8.054524 8.375578 8.134687 27 C 8.345839 8.795665 9.026784 9.347359 9.198029 28 C 8.632323 8.989480 8.995037 9.218620 9.148846 29 C 7.788918 8.126642 7.985570 8.087978 8.024924 30 C 6.479153 6.917320 6.872230 6.948480 6.786065 31 C 9.998300 10.283579 10.205806 10.433530 10.432296 32 H 5.543508 6.153876 6.823956 6.425028 5.615831 33 H 5.554502 6.156372 6.029310 4.912826 3.903066 34 H 1.082996 2.110159 3.400584 3.841912 3.432891 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477746 4.391175 4.382852 3.706785 2.727240 37 H 5.538696 6.343011 7.178187 7.586832 7.140621 38 H 7.180451 7.802097 8.350373 8.741463 8.442251 39 H 9.202721 9.649640 9.952830 10.335336 10.190366 40 H 8.292152 8.546401 8.225468 8.240394 8.248700 41 H 5.941707 6.361623 6.167615 6.100997 5.931709 42 H 4.316171 5.255656 5.274913 4.260176 2.958735 43 H 4.670120 5.864179 6.283161 5.524253 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613877 2.216946 1.368230 0.000000 25 C 4.865890 3.587799 2.539916 1.475238 0.000000 26 C 6.101115 4.723519 3.020206 2.507345 1.401435 27 C 7.285828 5.975328 4.404329 3.778568 2.422151 28 C 7.450692 6.306147 5.207809 4.267554 2.792426 29 C 6.488103 5.517799 4.955982 3.765226 2.422360 30 C 5.126184 4.131397 3.775015 2.485997 1.400788 31 C 8.831469 7.726743 6.621616 5.705489 4.230372 32 H 6.296888 7.325049 9.051806 9.462786 10.891216 33 H 5.004976 6.456938 8.791573 8.601667 9.775850 34 H 2.958143 3.053655 4.256835 4.663275 6.006611 35 H 4.883033 5.287810 6.704083 6.300534 7.007277 36 H 1.085502 2.132784 4.487668 3.915020 4.949387 37 H 4.931488 3.482851 1.080120 2.213143 2.946115 38 H 6.298730 4.843931 2.718320 2.735398 2.162879 39 H 8.231324 6.870251 5.065260 4.654260 3.406316 40 H 6.949049 6.155100 5.899652 4.635164 3.406707 41 H 4.468517 3.732859 4.043477 2.677251 2.147342 42 H 2.751399 4.143585 6.476907 6.201935 7.348834 43 H 3.087869 4.117736 6.093362 6.142521 7.422040 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399019 0.000000 30 C 2.416027 2.790844 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914600 13.233872 13.614321 12.740350 11.365428 33 H 11.060138 12.182066 12.161569 11.015217 9.765971 34 H 6.922587 8.202542 8.661300 7.960761 6.634170 35 H 8.106617 8.962794 8.855252 7.870033 6.884175 36 H 6.273870 7.337885 7.316705 6.226700 4.934919 37 H 2.908717 4.244478 5.284193 5.315761 4.317735 38 H 1.084471 2.132750 3.385527 3.875025 3.404200 39 H 2.148874 1.084067 2.156940 3.408942 3.874889 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394494 3.874151 3.393411 2.147221 1.083366 42 H 8.616813 9.731544 9.749165 8.657270 7.387806 43 H 8.526142 9.741908 9.984970 9.069991 7.752719 31 32 33 34 35 31 C 0.000000 32 H 15.026664 0.000000 33 H 13.451802 4.168977 0.000000 34 H 10.057378 5.527574 6.131629 0.000000 35 H 9.979702 7.853111 7.020152 4.186051 0.000000 36 H 8.635849 6.862489 4.858614 3.969166 5.131839 37 H 6.626459 9.746350 9.768492 4.951588 7.501954 38 H 4.586219 11.770017 11.276427 6.804764 8.462198 39 H 2.674239 14.047511 13.163593 8.978789 9.868622 40 H 2.674210 13.214386 11.195076 8.584032 8.048542 41 H 4.599809 10.737195 8.879411 6.247135 6.223606 42 H 11.057770 5.194288 2.568197 4.800135 6.248914 43 H 11.347475 4.809826 3.514360 4.755717 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627705 2.240360 0.000000 39 H 8.339283 4.694291 2.459228 0.000000 40 H 6.545466 6.338920 4.959202 4.302043 0.000000 41 H 4.125952 4.793259 4.296656 4.958210 2.482237 42 H 2.485731 7.482186 8.851956 10.702789 8.919547 43 H 3.242412 6.968745 8.563859 10.616031 9.503567 41 42 43 41 H 0.000000 42 H 6.563948 0.000000 43 H 7.116321 1.780089 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637803 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421621331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000503 0.000332 -0.000217 Rot= 1.000000 -0.000007 0.000002 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1922 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2853 552. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000353 -0.000000036 -0.000000656 2 9 -0.000000374 0.000001146 -0.000000267 3 9 0.000000111 0.000001246 0.000001042 4 8 -0.000000064 0.000001153 -0.000001388 5 1 0.000000167 0.000001391 -0.000000362 6 7 0.000000423 0.000002260 0.000000051 7 7 0.000000478 0.000002130 -0.000001002 8 7 0.000000463 0.000002124 -0.000000509 9 7 -0.000000213 -0.000000749 -0.000000374 10 7 -0.000000639 -0.000003575 0.000000728 11 6 -0.000000033 0.000001697 -0.000000698 12 6 0.000000359 0.000002340 0.000001389 13 6 0.000000084 0.000001066 0.000000387 14 6 0.000000430 0.000000204 -0.000000206 15 6 -0.000000043 0.000000842 -0.000000055 16 6 0.000000059 0.000001261 -0.000000127 17 6 0.000001330 0.000001528 0.000000478 18 6 -0.000000114 0.000000685 0.000001034 19 6 0.000000218 0.000001954 0.000000931 20 6 0.000000511 0.000000408 0.000000805 21 6 0.000000044 0.000000401 0.000000208 22 6 0.000000320 -0.000000137 -0.000000344 23 6 -0.000000188 -0.000000886 -0.000001054 24 6 -0.000000231 -0.000001203 -0.000000224 25 6 -0.000000283 -0.000001472 -0.000000232 26 6 -0.000000291 -0.000002226 -0.000000605 27 6 -0.000000457 -0.000002286 -0.000000080 28 6 -0.000000384 -0.000002741 -0.000000048 29 6 -0.000000424 -0.000002088 0.000000946 30 6 -0.000000457 -0.000001733 0.000000367 31 6 -0.000000450 -0.000003366 0.000000086 32 1 0.000000456 0.000002773 -0.000000705 33 1 0.000000381 0.000001720 0.000000899 34 1 0.000000203 0.000001042 -0.000000626 35 1 0.000000348 0.000001107 0.000000948 36 1 0.000000005 0.000000053 0.000000402 37 1 -0.000000229 -0.000001033 -0.000001429 38 1 -0.000000478 -0.000001881 -0.000000961 39 1 -0.000000589 -0.000002910 -0.000000847 40 1 -0.000000278 -0.000002452 0.000000966 41 1 -0.000000170 -0.000001376 0.000000805 42 1 0.000000230 0.000000780 0.000000526 43 1 0.000000124 0.000000839 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000692 RMS 0.000000159 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 135 136 137 156 157 164 167 173 174 175 182 184 186 188 193 195 196 198 199 206 207 DE= -4.07D-09 DEPred=-3.80D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.77D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00110 0.00168 0.00191 0.00463 Eigenvalues --- 0.00724 0.00887 0.01078 0.01469 0.01596 Eigenvalues --- 0.01677 0.01773 0.01833 0.01895 0.01960 Eigenvalues --- 0.01969 0.02070 0.02083 0.02116 0.02125 Eigenvalues --- 0.02158 0.02175 0.02199 0.02209 0.02282 Eigenvalues --- 0.02419 0.02430 0.02590 0.02748 0.03075 Eigenvalues --- 0.03245 0.03443 0.03788 0.04575 0.04811 Eigenvalues --- 0.04962 0.05566 0.06034 0.06312 0.06631 Eigenvalues --- 0.07145 0.08134 0.08618 0.09095 0.10826 Eigenvalues --- 0.11159 0.11542 0.12920 0.13816 0.14383 Eigenvalues --- 0.14775 0.14996 0.15781 0.15847 0.15962 Eigenvalues --- 0.15994 0.17077 0.17327 0.17744 0.19029 Eigenvalues --- 0.20391 0.21549 0.22004 0.22470 0.22569 Eigenvalues --- 0.23228 0.23462 0.23810 0.24154 0.24466 Eigenvalues --- 0.25075 0.25652 0.26672 0.27308 0.27644 Eigenvalues --- 0.27902 0.29376 0.29519 0.30644 0.31378 Eigenvalues --- 0.32385 0.32968 0.34138 0.34194 0.34391 Eigenvalues --- 0.34681 0.34798 0.35203 0.35322 0.35405 Eigenvalues --- 0.35469 0.35530 0.35670 0.35738 0.35883 Eigenvalues --- 0.36278 0.36388 0.37196 0.39252 0.40448 Eigenvalues --- 0.42505 0.42729 0.42889 0.45376 0.45763 Eigenvalues --- 0.46103 0.46423 0.47606 0.48122 0.48642 Eigenvalues --- 0.49696 0.50543 0.51305 0.51856 0.52343 Eigenvalues --- 0.53675 0.54974 0.55534 0.59269 0.60307 Eigenvalues --- 0.62416 0.65370 1.28944 Eigenvalue 1 is 4.82D-06 Eigenvector: D88 D87 D86 D85 D25 1 0.49604 0.49507 0.45933 0.45835 0.11184 D23 D24 D22 D20 D21 1 0.10872 0.10412 0.07474 0.07162 0.06702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.03151244D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36916 0.02143 0.55315 0.05626 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 0.00000 -0.00000 0.00000 2.95002 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51867 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 -0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 -0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11732 0.00000 -0.00000 0.00000 0.00000 2.11732 A25 2.10861 -0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 0.00000 -0.00000 0.00000 -0.00000 2.03184 A27 2.14730 -0.00000 0.00000 -0.00000 0.00000 2.14731 A28 1.94764 0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07649 0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.10661 -0.00000 -0.00000 0.00000 0.00000 2.10662 A31 2.10008 0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08542 -0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10963 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06518 A39 2.18079 -0.00000 -0.00000 0.00000 -0.00000 2.18079 A40 2.15296 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0.00000 -0.00000 2.11659 A59 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A63 2.07526 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 -0.00000 -0.00000 0.00000 0.00000 2.08710 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10003 0.00000 0.00000 -0.00000 0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10619 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A77 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00857 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D2 3.13760 0.00000 0.00000 -0.00000 0.00000 3.13760 D3 -0.00896 0.00000 -0.00000 0.00000 0.00000 -0.00895 D4 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D5 -0.89829 0.00000 0.00000 0.00000 0.00001 -0.89828 D6 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 D7 2.86346 0.00000 0.00000 0.00001 0.00001 2.86346 D8 -0.00672 -0.00000 -0.00000 0.00000 0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13144 -0.00000 -0.00000 -0.00000 -0.00000 -3.13144 D12 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D13 3.13371 0.00000 0.00000 0.00000 0.00001 3.13371 D14 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D15 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D18 -3.13696 -0.00000 -0.00000 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D55 -2.48519 0.00000 -0.00000 0.00000 -0.00000 -2.48519 D56 0.51966 0.00000 0.00000 0.00000 0.00000 0.51966 D57 1.22831 0.00000 -0.00000 0.00000 -0.00000 1.22831 D58 -2.05004 0.00000 0.00000 0.00000 0.00000 -2.05003 D59 -0.20680 -0.00000 -0.00000 -0.00000 -0.00000 -0.20680 D60 -2.55869 -0.00000 -0.00000 0.00000 -0.00000 -2.55869 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 0.00000 -0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 0.00000 -0.00000 3.13388 D64 -0.21012 -0.00000 -0.00000 0.00000 -0.00000 -0.21012 D65 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 -0.00000 0.00000 2.91627 D67 -2.83403 0.00000 0.00000 0.00000 0.00000 -2.83403 D68 0.50738 -0.00000 -0.00000 -0.00000 -0.00000 0.50738 D69 0.50585 0.00000 0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 -0.00000 -0.00000 -0.00000 -2.43593 D71 -0.27011 -0.00000 0.00000 0.00000 0.00000 -0.27011 D72 2.65667 0.00000 0.00000 0.00000 0.00001 2.65667 D73 2.74735 0.00000 0.00000 -0.00000 0.00000 2.74735 D74 -0.25195 0.00000 -0.00000 -0.00000 -0.00000 -0.25196 D75 -0.11180 -0.00000 -0.00001 0.00001 -0.00000 -0.11181 D76 3.01653 0.00000 -0.00001 0.00001 -0.00000 3.01652 D77 1.20784 -0.00000 -0.00001 0.00001 -0.00000 1.20783 D78 -1.94702 0.00000 -0.00001 0.00001 -0.00000 -1.94702 D79 -2.72922 -0.00000 -0.00001 0.00001 -0.00000 -2.72922 D80 0.39911 0.00000 -0.00001 0.00001 -0.00000 0.39911 D81 0.00799 0.00000 0.00000 -0.00000 -0.00000 0.00799 D82 -3.13933 -0.00000 0.00000 -0.00000 -0.00000 -3.13933 D83 -3.13305 0.00000 -0.00000 -0.00000 -0.00000 -3.13305 D84 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D85 -3.06449 -0.00000 -0.00000 -0.00000 -0.00000 -3.06449 D86 0.07844 -0.00000 -0.00000 -0.00000 -0.00000 0.07844 D87 0.08307 -0.00000 -0.00000 -0.00000 -0.00000 0.08307 D88 -3.05719 -0.00000 -0.00000 0.00000 -0.00000 -3.05719 D89 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D90 0.01124 -0.00000 -0.00000 -0.00000 -0.00000 0.01123 D91 0.00458 0.00000 0.00000 0.00000 0.00000 0.00458 D92 -3.13168 -0.00000 -0.00000 -0.00000 -0.00000 -3.13169 D93 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13673 D94 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D95 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D96 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D97 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D100 -0.00503 -0.00000 -0.00000 0.00000 -0.00000 -0.00503 D101 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D104 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D105 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D106 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.715276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649238 5.299989 7.297944 2 9 0 -1.111955 7.919202 3.843867 3 9 0 3.888124 9.620455 3.884639 4 8 0 3.115755 5.624273 4.903847 5 1 0 3.257057 5.387582 3.965562 6 7 0 5.254118 7.458804 0.949435 7 7 0 4.347779 6.054517 2.457113 8 7 0 4.950358 7.089294 3.081331 9 7 0 2.054742 7.542567 8.479401 10 7 0 -0.391117 9.414515 15.446027 11 6 0 4.553201 6.322020 1.180068 12 6 0 5.482254 7.915741 2.169096 13 6 0 4.939602 7.173772 4.533790 14 6 0 3.540195 6.926792 5.063318 15 6 0 2.419436 8.004992 4.927826 16 6 0 1.063705 7.508311 4.596276 17 6 0 0.116965 8.358608 4.155712 18 6 0 0.344961 9.789977 4.256574 19 6 0 1.632452 10.179380 4.202711 20 6 0 2.658149 9.344024 4.365655 21 6 0 3.076221 7.577496 6.296752 22 6 0 2.297343 6.917380 7.365209 23 6 0 1.011176 5.521794 8.873239 24 6 0 1.324732 6.764752 9.351559 25 6 0 0.953779 7.318420 10.667679 26 6 0 0.292112 6.537649 11.625080 27 6 0 -0.056977 7.071857 12.855006 28 6 0 0.257857 8.405307 13.143969 29 6 0 0.921696 9.195045 12.199045 30 6 0 1.265123 8.650094 10.970855 31 6 0 -0.101663 8.964271 14.419114 32 1 0 4.184379 5.675260 0.397228 33 1 0 6.010622 8.819195 2.437052 34 1 0 0.834889 6.457529 4.724266 35 1 0 -0.486912 10.425786 4.554527 36 1 0 3.703408 8.371703 6.689417 37 1 0 0.448206 4.732586 9.349553 38 1 0 0.049281 5.501681 11.415606 39 1 0 -0.568564 6.464155 13.592690 40 1 0 1.163168 10.226588 12.429600 41 1 0 1.778699 9.252323 10.231096 42 1 0 5.326263 8.148601 4.819821 43 1 0 5.585141 6.391712 4.942444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139563 0.000000 3 F 5.943878 5.281734 0.000000 4 O 2.826222 4.925829 4.195809 0.000000 5 H 3.701017 5.050958 4.280421 0.977941 0.000000 6 N 7.613094 7.008323 3.892827 4.855459 4.168361 7 N 5.593307 5.933704 3.868466 2.772995 1.977345 8 N 5.646134 6.166186 2.860144 2.972141 2.558311 9 N 2.566988 5.626544 5.365701 4.194065 5.144343 10 N 9.353269 11.720311 12.329640 11.738895 12.701435 11 C 6.848791 6.460712 4.317025 4.052114 3.211251 12 C 6.916592 6.803562 2.896616 4.281356 3.817116 13 C 4.688081 6.136204 2.741034 2.421633 2.518792 14 C 3.348993 4.910646 2.960771 1.379180 1.911649 15 C 3.678002 3.695004 2.419712 2.480576 2.911768 16 C 3.538155 2.338472 3.597905 2.802697 3.115458 17 C 4.645065 1.341853 3.985898 4.126626 4.327047 18 C 5.577728 2.406809 3.566662 5.044735 5.286404 19 C 5.778339 3.573366 2.345554 4.841568 5.065265 20 C 5.096119 4.063996 1.349307 3.786238 4.021466 21 C 2.868048 4.865617 3.263611 2.399339 3.203572 22 C 1.743708 5.002681 4.685251 2.898315 3.849537 23 C 1.714024 5.962369 7.068380 4.493977 5.398823 24 C 2.543260 6.132281 6.679314 4.928549 5.885528 25 C 3.989091 7.154902 7.740762 6.384829 7.345176 26 C 4.700819 8.026666 9.074659 7.347257 8.293478 27 C 6.077140 9.112168 10.125545 8.682319 9.635447 28 C 6.764241 9.413001 10.019513 9.154308 10.116572 29 C 6.302505 8.693245 8.837987 8.413336 9.367013 30 C 4.986083 7.548421 7.618149 7.027732 7.980346 31 C 8.197785 10.674676 11.283800 10.585257 11.547747 32 H 7.361226 6.705651 5.273933 4.631865 3.698066 33 H 7.418540 7.315751 2.691193 4.967178 4.657728 34 H 2.937155 2.588783 4.475636 2.434936 2.754508 35 H 6.193809 2.679305 4.498694 6.012967 6.304576 36 H 3.745042 5.611562 3.075758 3.328959 4.064922 37 H 2.444080 6.549901 8.098740 5.260725 6.107866 38 H 4.422181 8.032691 9.403005 7.198701 8.112090 39 H 6.774789 9.871778 11.138697 9.474999 10.415181 40 H 7.130325 9.176875 8.989391 9.034980 9.971976 41 H 4.923524 7.136511 6.697964 6.582557 7.508575 42 H 5.270312 6.515809 2.260346 3.356433 3.554518 43 H 4.715037 6.956378 3.797842 2.586179 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181895 6.613642 6.142410 0.000000 10 N 15.679435 14.228796 13.668348 7.617106 0.000000 11 C 1.355269 1.320832 2.088359 7.811036 15.411923 12 C 1.322275 2.198668 1.340932 7.190760 14.595194 13 C 3.609399 2.432195 1.454953 4.901660 12.349673 14 C 4.488274 2.864501 2.437877 3.775628 11.377373 15 C 4.915419 3.691515 3.263988 3.600072 10.978092 16 C 5.555309 4.180272 4.192458 4.007741 11.111581 17 C 6.122109 5.108216 5.111472 4.807825 11.350960 18 C 6.361711 5.763183 5.466678 5.080006 11.219921 19 C 5.576900 5.237806 4.670613 5.041943 11.449542 20 C 4.686541 4.161519 3.462299 4.531253 11.492504 21 C 5.775043 4.321939 3.753620 2.410103 9.955215 22 C 7.085042 5.388714 5.041791 1.300437 8.874859 23 C 9.194631 7.251441 7.177772 2.308173 7.766675 24 C 9.301477 7.561524 7.250259 1.377886 6.863521 25 C 10.628119 8.973856 8.577752 2.459863 5.388410 26 C 11.808447 10.036607 9.746754 3.743264 4.831439 27 C 13.042243 11.338124 10.981732 4.881275 3.509001 28 C 13.212311 11.681720 11.180705 5.072605 2.595985 29 C 12.179415 10.793804 10.188082 4.224953 3.509208 30 C 10.851733 9.419320 8.846561 2.838567 4.832664 31 C 14.573369 13.090213 12.553238 6.476999 1.158039 32 H 2.151814 2.100871 3.128998 8.564094 16.167361 33 H 2.153130 3.226282 2.128805 7.334081 14.511033 34 H 5.897583 4.200333 4.476098 4.094678 11.189416 35 H 7.399939 6.846998 6.547243 5.493414 10.938767 36 H 6.015438 4.867953 4.027126 2.570915 9.722695 37 H 10.054404 8.028693 8.069328 3.351733 7.732523 38 H 11.851642 9.951750 9.798021 4.099804 5.634582 39 H 13.955102 12.179463 11.888565 5.847259 3.488692 40 H 12.497628 11.269358 10.562934 4.858287 3.489140 41 H 10.071966 8.789822 8.115249 2.463312 5.650656 42 H 3.932037 3.305300 2.070214 4.945973 12.132898 43 H 4.146369 2.796719 2.086459 5.128182 12.457057 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058517 3.623001 1.516489 0.000000 15 C 4.629367 4.123034 2.682802 1.561081 0.000000 16 C 5.025369 5.057744 3.890809 2.586367 1.481426 17 C 5.716847 5.738389 4.980423 3.819994 2.454094 18 C 6.261062 5.853384 5.294535 4.365568 2.817836 19 C 5.704943 4.907201 4.481131 3.867746 2.423448 20 C 4.782435 3.852327 3.153298 2.666036 1.471743 21 C 5.471576 4.789671 2.596771 1.469709 1.577363 22 C 6.610546 6.175757 3.881263 2.616003 2.671824 23 C 8.507125 8.406370 6.082136 4.783874 4.869882 24 C 8.797288 8.378397 6.037009 4.829445 4.722921 25 C 10.196245 9.648305 7.316578 6.184803 5.963677 26 C 11.282803 10.874389 8.502365 7.331998 7.178566 27 C 12.574584 12.065815 9.706638 8.583187 8.357245 28 C 12.881187 12.164779 9.877784 8.846280 8.505156 29 C 11.952403 11.092122 8.887364 7.932219 7.518648 30 C 10.587298 9.787462 7.557587 6.560847 6.186015 31 C 14.280111 13.503424 11.240101 10.244284 9.867152 32 H 1.080356 3.137476 4.463972 4.873777 5.391567 33 H 3.152772 1.080371 2.872422 4.072035 4.445616 34 H 5.138632 5.500298 4.171085 2.766558 2.224155 35 H 7.323292 6.900836 6.326380 5.359050 3.800849 36 H 5.939383 4.879088 2.758613 2.181422 2.210489 37 H 9.279966 9.329152 7.023076 5.722477 5.843462 38 H 11.212693 10.992854 8.606424 7.387082 7.346801 39 H 13.428546 13.008382 10.625776 9.478719 9.294202 40 H 12.381031 11.369805 9.269572 8.414334 7.924034 41 H 9.909876 8.972102 6.838932 5.934382 5.485531 42 H 4.145096 2.665502 1.087020 2.177647 2.912376 43 H 3.901952 3.166182 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635645 3.735155 4.064133 3.638581 2.650384 22 C 3.088374 4.139089 4.661247 4.591745 3.875062 23 C 4.716082 5.576934 6.322565 6.625174 6.135167 24 C 4.820138 5.567396 6.005897 6.185872 5.769738 25 C 6.075367 6.647403 6.897936 7.102218 6.835456 26 C 7.137340 7.690125 8.054521 8.375576 8.134686 27 C 8.345840 8.795664 9.026780 9.347357 9.198029 28 C 8.632326 8.989482 8.995037 9.218620 9.148847 29 C 7.788924 8.126648 7.985575 8.087981 8.024927 30 C 6.479159 6.917326 6.872234 6.948483 6.786068 31 C 9.998303 10.283581 10.205806 10.433529 10.432297 32 H 5.543526 6.153895 6.823971 6.425040 5.615836 33 H 5.554516 6.156389 6.029328 4.912843 3.903079 34 H 1.082996 2.110159 3.400584 3.841914 3.432889 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477746 4.391173 4.382852 3.706786 2.727241 37 H 5.538694 6.343007 7.178181 7.586830 7.140619 38 H 7.180452 7.802094 8.350368 8.741462 8.442251 39 H 9.202719 9.649635 9.952823 10.335332 10.190363 40 H 8.292159 8.546409 8.225476 8.240398 8.248703 41 H 5.941717 6.361633 6.167624 6.101004 5.931715 42 H 4.316172 5.255657 5.274915 4.260179 2.958738 43 H 4.670119 5.864178 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865891 3.587800 2.539916 1.475238 0.000000 26 C 6.101117 4.723520 3.020206 2.507345 1.401435 27 C 7.285829 5.975329 4.404329 3.778568 2.422152 28 C 7.450694 6.306148 5.207809 4.267554 2.792426 29 C 6.488105 5.517801 4.955983 3.765227 2.422361 30 C 5.126186 4.131399 3.775016 2.485998 1.400788 31 C 8.831470 7.726743 6.621615 5.705489 4.230372 32 H 6.296896 7.325062 9.051825 9.462802 10.891232 33 H 5.004978 6.456940 8.791577 8.601669 9.775849 34 H 2.958142 3.053656 4.256836 4.663279 6.006616 35 H 4.883034 5.287809 6.704080 6.300535 7.007278 36 H 1.085502 2.132784 4.487669 3.915020 4.949387 37 H 4.931488 3.482851 1.080120 2.213143 2.946115 38 H 6.298734 4.843935 2.718322 2.735401 2.162880 39 H 8.231324 6.870251 5.065258 4.654259 3.406315 40 H 6.949050 6.155101 5.899652 4.635164 3.406707 41 H 4.468521 3.732862 4.043479 2.677253 2.147343 42 H 2.751395 4.143581 6.476904 6.201930 7.348827 43 H 3.087866 4.117734 6.093363 6.142519 7.422037 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455448 3.722540 32 H 11.914618 13.233889 13.614336 12.740364 11.365442 33 H 11.060138 12.182065 12.161566 11.015213 9.765968 34 H 6.922591 8.202546 8.661305 7.960769 6.634178 35 H 8.106615 8.962792 8.855255 7.870042 6.884183 36 H 6.273871 7.337886 7.316706 6.226701 4.934920 37 H 2.908718 4.244479 5.284194 5.315763 4.317736 38 H 1.084471 2.132749 3.385526 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394494 3.874150 3.393409 2.147220 1.083366 42 H 8.616808 9.731539 9.749158 8.657262 7.387798 43 H 8.526141 9.741906 9.984966 9.069986 7.752715 31 32 33 34 35 31 C 0.000000 32 H 15.026677 0.000000 33 H 13.451798 4.168978 0.000000 34 H 10.057384 5.527593 6.131641 0.000000 35 H 9.979706 7.853126 7.020170 4.186052 0.000000 36 H 8.635850 6.862491 4.858611 3.969166 5.131841 37 H 6.626459 9.746371 9.768496 4.951589 7.501949 38 H 4.586216 11.770039 11.276432 6.804768 8.462194 39 H 2.674239 14.047528 13.163592 8.978790 9.868616 40 H 2.674211 13.214397 11.195069 8.584041 8.048555 41 H 4.599807 10.737209 8.879409 6.247146 6.223620 42 H 11.057763 5.194290 2.568196 4.800135 6.248916 43 H 11.347470 4.809826 3.514355 4.755715 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.627709 2.240362 0.000000 39 H 8.339284 4.694291 2.459224 0.000000 40 H 6.545465 6.338921 4.959202 4.302044 0.000000 41 H 4.125953 4.793261 4.296658 4.958209 2.482235 42 H 2.485724 7.482183 8.851955 10.702783 8.919536 43 H 3.242407 6.968746 8.563862 10.616030 9.503559 41 42 43 41 H 0.000000 42 H 6.563940 0.000000 43 H 7.116316 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4415375959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2680 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1788 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 -0.000000213 -0.000001230 2 9 0.000000496 0.000001474 -0.000000049 3 9 0.000000427 0.000001324 0.000000966 4 8 0.000000353 0.000000665 -0.000000901 5 1 0.000000071 0.000001279 -0.000000822 6 7 0.000000442 0.000002655 0.000000097 7 7 0.000000368 0.000001665 -0.000000359 8 7 -0.000000042 0.000001306 0.000000113 9 7 -0.000000069 -0.000000577 0.000000034 10 7 -0.000000636 -0.000003704 0.000000514 11 6 0.000000336 0.000002588 0.000000014 12 6 0.000000552 0.000001908 0.000000124 13 6 0.000000143 0.000000863 0.000000035 14 6 -0.000000053 0.000000911 -0.000000217 15 6 0.000000531 0.000000620 0.000000228 16 6 0.000000014 0.000001139 -0.000000162 17 6 -0.000000106 0.000001194 0.000000141 18 6 0.000000308 0.000001291 0.000000759 19 6 0.000000080 0.000001150 0.000001031 20 6 0.000000242 0.000001234 0.000000938 21 6 -0.000000101 0.000000238 -0.000000119 22 6 -0.000000048 -0.000000255 -0.000000173 23 6 -0.000000262 -0.000000887 -0.000000834 24 6 -0.000000176 -0.000000958 -0.000000627 25 6 -0.000000355 -0.000001585 -0.000000003 26 6 -0.000000487 -0.000002059 -0.000000724 27 6 -0.000000482 -0.000002611 -0.000000361 28 6 -0.000000491 -0.000002942 0.000000062 29 6 -0.000000279 -0.000002104 0.000000352 30 6 -0.000000127 -0.000001860 0.000000337 31 6 -0.000000571 -0.000002897 0.000000925 32 1 0.000000433 0.000002809 -0.000000676 33 1 0.000000361 0.000002015 0.000000890 34 1 0.000000140 0.000000966 -0.000000598 35 1 0.000000318 0.000001033 0.000001052 36 1 0.000000024 0.000000129 0.000000506 37 1 -0.000000324 -0.000001027 -0.000001332 38 1 -0.000000292 -0.000001869 -0.000001180 39 1 -0.000000511 -0.000002829 -0.000000639 40 1 -0.000000389 -0.000002343 0.000001099 41 1 -0.000000227 -0.000001408 0.000000631 42 1 0.000000151 0.000000890 0.000000484 43 1 0.000000156 0.000000784 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000753 RMS 0.000000110 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 164 166 167 173 174 175 182 184 186 188 193 195 196 198 199 206 208 DE= -4.09D-12 DEPred=-2.72D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00001 0.00010 0.00110 0.00140 0.00302 Eigenvalues --- 0.00622 0.00841 0.00894 0.01136 0.01597 Eigenvalues --- 0.01685 0.01713 0.01831 0.01864 0.01935 Eigenvalues --- 0.02011 0.02057 0.02095 0.02111 0.02132 Eigenvalues --- 0.02153 0.02163 0.02202 0.02207 0.02219 Eigenvalues --- 0.02303 0.02417 0.02521 0.02600 0.02986 Eigenvalues --- 0.03101 0.03184 0.03514 0.04343 0.04811 Eigenvalues --- 0.04949 0.05386 0.05777 0.06173 0.06792 Eigenvalues --- 0.07214 0.08087 0.08474 0.09643 0.10498 Eigenvalues --- 0.10881 0.11470 0.12180 0.13443 0.14179 Eigenvalues --- 0.14854 0.15019 0.15750 0.15798 0.15964 Eigenvalues --- 0.15997 0.16810 0.17323 0.17730 0.18972 Eigenvalues --- 0.20188 0.21345 0.22053 0.22405 0.22475 Eigenvalues --- 0.22641 0.23306 0.23767 0.23852 0.24221 Eigenvalues --- 0.24511 0.24856 0.25934 0.26623 0.27535 Eigenvalues --- 0.27985 0.29172 0.29516 0.30327 0.31114 Eigenvalues --- 0.32071 0.32319 0.33395 0.34329 0.34519 Eigenvalues --- 0.34830 0.34978 0.35246 0.35353 0.35363 Eigenvalues --- 0.35457 0.35550 0.35687 0.35798 0.35855 Eigenvalues --- 0.36134 0.36853 0.37149 0.38431 0.39949 Eigenvalues --- 0.42450 0.42551 0.42733 0.45357 0.45837 Eigenvalues --- 0.46301 0.46360 0.47734 0.48063 0.49024 Eigenvalues --- 0.49611 0.50851 0.51318 0.51842 0.52367 Eigenvalues --- 0.53527 0.55140 0.55960 0.58988 0.59845 Eigenvalues --- 0.62521 0.64013 1.28672 Eigenvalue 1 is 5.47D-06 Eigenvector: D87 D85 D88 D86 D83 1 0.48907 0.48593 0.47813 0.47499 0.07248 D84 D6 D92 D5 D7 1 0.06945 -0.06901 0.06441 -0.06408 -0.06181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.89266301D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58816 0.43096 -0.01912 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53574 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00000 0.00000 2.98079 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79479 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-0.00000 0.00000 -0.00000 2.65667 D73 2.74735 -0.00000 -0.00000 0.00001 0.00000 2.74735 D74 -0.25196 0.00000 -0.00000 0.00000 0.00000 -0.25196 D75 -0.11181 0.00000 -0.00000 0.00000 -0.00000 -0.11181 D76 3.01652 0.00000 0.00000 0.00000 0.00000 3.01653 D77 1.20783 0.00000 -0.00000 0.00000 -0.00000 1.20783 D78 -1.94702 0.00000 -0.00000 0.00000 0.00000 -1.94702 D79 -2.72922 0.00000 -0.00000 -0.00000 -0.00000 -2.72923 D80 0.39911 0.00000 -0.00000 0.00000 0.00000 0.39911 D81 0.00799 -0.00000 -0.00000 0.00000 0.00000 0.00799 D82 -3.13933 0.00000 -0.00000 -0.00000 -0.00000 -3.13933 D83 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D84 0.00281 0.00000 0.00000 -0.00000 0.00000 0.00282 D85 -3.06449 0.00000 0.00001 0.00001 0.00002 -3.06447 D86 0.07844 0.00000 0.00001 0.00001 0.00002 0.07846 D87 0.08307 0.00000 0.00001 0.00001 0.00002 0.08310 D88 -3.05719 0.00000 0.00001 0.00001 0.00002 -3.05716 D89 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D90 0.01123 0.00000 0.00000 0.00000 0.00000 0.01124 D91 0.00458 -0.00000 -0.00000 0.00000 0.00000 0.00459 D92 -3.13169 0.00000 0.00000 0.00000 0.00000 -3.13168 D93 3.13673 -0.00000 -0.00000 -0.00000 -0.00000 3.13673 D94 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D95 -0.00356 -0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D96 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D97 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D100 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D102 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D103 3.13807 -0.00000 -0.00000 0.00000 -0.00000 3.13807 D104 -0.00203 -0.00000 -0.00000 0.00000 -0.00000 -0.00203 D105 0.00200 -0.00000 -0.00000 0.00000 0.00000 0.00200 D106 -3.14073 -0.00000 -0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.638140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649233 5.299987 7.297941 2 9 0 -1.111952 7.919212 3.843880 3 9 0 3.888130 9.620457 3.884646 4 8 0 3.115756 5.624269 4.903841 5 1 0 3.257056 5.387582 3.965555 6 7 0 5.254107 7.458808 0.949432 7 7 0 4.347777 6.054515 2.457108 8 7 0 4.950358 7.089291 3.081328 9 7 0 2.054748 7.542561 8.479400 10 7 0 -0.391133 9.414525 15.446016 11 6 0 4.553192 6.322022 1.180064 12 6 0 5.482248 7.915742 2.169095 13 6 0 4.939606 7.173764 4.533788 14 6 0 3.540200 6.926786 5.063317 15 6 0 2.419443 8.004989 4.927829 16 6 0 1.063711 7.508313 4.596280 17 6 0 0.116970 8.358615 4.155726 18 6 0 0.344969 9.789982 4.256596 19 6 0 1.632461 10.179384 4.202729 20 6 0 2.658157 9.344024 4.365664 21 6 0 3.076228 7.577488 6.296753 22 6 0 2.297348 6.917374 7.365209 23 6 0 1.011170 5.521793 8.873236 24 6 0 1.324733 6.764750 9.351557 25 6 0 0.953779 7.318419 10.667677 26 6 0 0.292130 6.537643 11.625086 27 6 0 -0.056962 7.071854 12.855011 28 6 0 0.257851 8.405311 13.143963 29 6 0 0.921675 9.195053 12.199030 30 6 0 1.265105 8.650100 10.970843 31 6 0 -0.101673 8.964279 14.419105 32 1 0 4.184366 5.675265 0.397223 33 1 0 6.010616 8.819196 2.437053 34 1 0 0.834894 6.457530 4.724262 35 1 0 -0.486901 10.425791 4.554556 36 1 0 3.703418 8.371692 6.689419 37 1 0 0.448192 4.732590 9.349547 38 1 0 0.049317 5.501669 11.415621 39 1 0 -0.568535 6.464147 13.592700 40 1 0 1.163131 10.226602 12.429578 41 1 0 1.778667 9.252333 10.231078 42 1 0 5.326269 8.148592 4.819821 43 1 0 5.585145 6.391703 4.942437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139554 0.000000 3 F 5.943879 5.281734 0.000000 4 O 2.826227 4.925829 4.195812 0.000000 5 H 3.701021 5.050958 4.280425 0.977940 0.000000 6 N 7.613093 7.008317 3.892827 4.855454 4.168356 7 N 5.593310 5.933706 3.868473 2.772993 1.977343 8 N 5.646136 6.166186 2.860149 2.972138 2.558309 9 N 2.566988 5.626536 5.365697 4.194068 5.144344 10 N 9.353269 11.720285 12.329630 11.738899 12.701438 11 C 6.848792 6.460710 4.317029 4.052110 3.211247 12 C 6.916592 6.803557 2.896616 4.281352 3.817112 13 C 4.688084 6.136205 2.741038 2.421633 2.518792 14 C 3.348996 4.910646 2.960774 1.379180 1.911649 15 C 3.678001 3.695004 2.419712 2.480575 2.911767 16 C 3.538151 2.338472 3.597905 2.802696 3.115458 17 C 4.645057 1.341854 3.985897 4.126626 4.327048 18 C 5.577718 2.406810 3.566661 5.044735 5.286405 19 C 5.778333 3.573367 2.345553 4.841570 5.065267 20 C 5.096117 4.063996 1.349307 3.786239 4.021467 21 C 2.868049 4.865615 3.263612 2.399340 3.203571 22 C 1.743708 5.002675 4.685250 2.898317 3.849539 23 C 1.714024 5.962355 7.068378 4.493982 5.398828 24 C 2.543260 6.132269 6.679310 4.928553 5.885531 25 C 3.989091 7.154886 7.740756 6.384833 7.345179 26 C 4.700819 8.026664 9.074655 7.347261 8.293481 27 C 6.077140 9.112162 10.125540 8.682323 9.635450 28 C 6.764240 9.412980 10.019504 9.154311 10.116574 29 C 6.302504 8.693212 8.837976 8.413339 9.367014 30 C 4.986082 7.548390 7.618139 7.027736 7.980347 31 C 8.197785 10.674653 11.283790 10.585262 11.547750 32 H 7.361226 6.705649 5.273938 4.631861 3.698062 33 H 7.418539 7.315743 2.691188 4.967174 4.657724 34 H 2.937155 2.588782 4.475635 2.434934 2.754504 35 H 6.193795 2.679307 4.498693 6.012965 6.304577 36 H 3.745043 5.611561 3.075758 3.328959 4.064922 37 H 2.444080 6.549884 8.098738 5.260731 6.107872 38 H 4.422182 8.032703 9.403004 7.198705 8.112094 39 H 6.774789 9.871778 11.138693 9.475003 10.415184 40 H 7.130324 9.176832 8.989376 9.034983 9.971976 41 H 4.923523 7.136469 6.697951 6.582561 7.508576 42 H 5.270315 6.515808 2.260350 3.356432 3.554517 43 H 4.715045 6.956380 3.797846 2.586181 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613642 6.142409 0.000000 10 N 15.679429 14.228797 13.668348 7.617107 0.000000 11 C 1.355269 1.320832 2.088360 7.811033 15.411920 12 C 1.322276 2.198668 1.340932 7.190756 14.595191 13 C 3.609400 2.432196 1.454954 4.901660 12.349676 14 C 4.488271 2.864501 2.437875 3.775628 11.377374 15 C 4.915412 3.691514 3.263984 3.600070 10.978087 16 C 5.555301 4.180272 4.192455 4.007737 11.111570 17 C 6.122103 5.108220 5.111472 4.807816 11.350937 18 C 6.361709 5.763189 5.466680 5.079993 11.219890 19 C 5.576899 5.237813 4.670617 5.041932 11.449516 20 C 4.686538 4.161523 3.462301 4.531246 11.492490 21 C 5.775039 4.321938 3.753618 2.410102 9.955215 22 C 7.085039 5.388714 5.041791 1.300437 8.874859 23 C 9.194629 7.251444 7.177774 2.308173 7.766675 24 C 9.301473 7.561525 7.250259 1.377886 6.863522 25 C 10.628115 8.973858 8.577752 2.459864 5.388411 26 C 11.808444 10.036608 9.746753 3.743263 4.831439 27 C 13.042239 11.338125 10.981731 4.881275 3.509001 28 C 13.212306 11.681720 11.180704 5.072605 2.595986 29 C 12.179408 10.793804 10.188082 4.224954 3.509209 30 C 10.851727 9.419321 8.846562 2.838567 4.832664 31 C 14.573363 13.090214 12.553238 6.477000 1.158039 32 H 2.151814 2.100872 3.128999 8.564091 16.167357 33 H 2.153132 3.226281 2.128805 7.334074 14.511028 34 H 5.897571 4.200328 4.476091 4.094680 11.189413 35 H 7.399938 6.847004 6.547245 5.493396 10.938726 36 H 6.015434 4.867953 4.027125 2.570915 9.722697 37 H 10.054403 8.028697 8.069331 3.351733 7.732523 38 H 11.851639 9.951751 9.798019 4.099803 5.634583 39 H 13.955098 12.179464 11.888563 5.847259 3.488693 40 H 12.497620 11.269358 10.562934 4.858288 3.489141 41 H 10.071960 8.789822 8.115251 2.463314 5.650656 42 H 3.932038 3.305301 2.070214 4.945972 12.132901 43 H 4.146371 2.796719 2.086459 5.128185 12.457067 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481701 2.537078 0.000000 14 C 4.058515 3.622997 1.516488 0.000000 15 C 4.629362 4.123027 2.682801 1.561081 0.000000 16 C 5.025365 5.057736 3.890808 2.586367 1.481426 17 C 5.716846 5.738384 4.980423 3.819994 2.454094 18 C 6.261065 5.853382 5.294536 4.365568 2.817836 19 C 5.704947 4.907200 4.481134 3.867748 2.423449 20 C 4.782436 3.852324 3.153300 2.666037 1.471743 21 C 5.471573 4.789667 2.596770 1.469709 1.577364 22 C 6.610544 6.175754 3.881264 2.616004 2.671823 23 C 8.507125 8.406369 6.082140 4.783877 4.869880 24 C 8.797287 8.378394 6.037011 4.829446 4.722918 25 C 10.196243 9.648302 7.316580 6.184804 5.963674 26 C 11.282802 10.874385 8.502364 7.331998 7.178567 27 C 12.574583 12.065811 9.706638 8.583187 8.357245 28 C 12.881184 12.164774 9.877785 8.846281 8.505151 29 C 11.952399 11.092118 8.887369 7.932220 7.518639 30 C 10.587294 9.787459 7.557592 6.560848 6.186007 31 C 14.280108 13.503420 11.240104 10.244285 9.867147 32 H 1.080356 3.137477 4.463973 4.873776 5.391563 33 H 3.152773 1.080372 2.872421 4.072031 4.445607 34 H 5.138622 5.500287 4.171082 2.766557 2.224155 35 H 7.323295 6.900835 6.326380 5.359050 3.800849 36 H 5.939381 4.879084 2.758611 2.181422 2.210489 37 H 9.279966 9.329152 7.023081 5.722480 5.843460 38 H 11.212693 10.992849 8.606419 7.387082 7.346806 39 H 13.428545 13.008377 10.625774 9.478719 9.294203 40 H 12.381026 11.369800 9.269578 8.414335 7.924022 41 H 9.909872 8.972099 6.838940 5.934384 5.485519 42 H 4.145098 2.665502 1.087020 2.177646 2.912374 43 H 3.901953 3.166183 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346169 0.000000 20 C 2.442391 2.733630 2.358307 1.332827 0.000000 21 C 2.635644 3.735153 4.064129 3.638579 2.650383 22 C 3.088372 4.139083 4.661238 4.591739 3.875059 23 C 4.716076 5.576922 6.322549 6.625163 6.135162 24 C 4.820133 5.567384 6.005880 6.185859 5.769731 25 C 6.075361 6.647388 6.897915 7.102203 6.835448 26 C 7.137342 7.690121 8.054511 8.375568 8.134682 27 C 8.345840 8.795656 9.026766 9.347345 9.198023 28 C 8.632317 8.989462 8.995009 9.218598 9.148834 29 C 7.788908 8.126619 7.985536 8.087951 8.024910 30 C 6.479143 6.917297 6.872197 6.948454 6.786052 31 C 9.998293 10.283559 10.205776 10.433505 10.432283 32 H 5.543522 6.153895 6.823975 6.425044 5.615838 33 H 5.554507 6.156381 6.029321 4.912837 3.903072 34 H 1.082996 2.110159 3.400584 3.841914 3.432888 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477745 4.391171 4.382848 3.706783 2.727239 37 H 5.538687 6.342992 7.178163 7.586817 7.140613 38 H 7.180462 7.802102 8.350370 8.741463 8.442252 39 H 9.202722 9.649633 9.952814 10.335324 10.190359 40 H 8.292137 8.546371 8.225427 8.240360 8.248681 41 H 5.941694 6.361594 6.167576 6.100966 5.931693 42 H 4.316171 5.255657 5.274915 4.260180 2.958739 43 H 4.670119 5.864179 6.283162 5.524257 4.197157 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865891 3.587800 2.539916 1.475238 0.000000 26 C 6.101116 4.723520 3.020206 2.507345 1.401435 27 C 7.285828 5.975329 4.404330 3.778568 2.422152 28 C 7.450693 6.306148 5.207808 4.267554 2.792425 29 C 6.488105 5.517801 4.955982 3.765227 2.422361 30 C 5.126186 4.131399 3.775015 2.485998 1.400788 31 C 8.831470 7.726744 6.621615 5.705489 4.230372 32 H 6.296894 7.325060 9.051825 9.462800 10.891230 33 H 5.004972 6.456935 8.791574 8.601664 9.775843 34 H 2.958143 3.053658 4.256837 4.663281 6.006617 35 H 4.883029 5.287798 6.704059 6.300513 7.007252 36 H 1.085502 2.132784 4.487670 3.915021 4.949388 37 H 4.931488 3.482852 1.080120 2.213143 2.946115 38 H 6.298733 4.843934 2.718324 2.735401 2.162880 39 H 8.231324 6.870251 5.065259 4.654259 3.406315 40 H 6.949049 6.155101 5.899651 4.635164 3.406707 41 H 4.468522 3.732863 4.043477 2.677253 2.147343 42 H 2.751394 4.143581 6.476907 6.201931 7.348829 43 H 3.087867 4.117738 6.093371 6.142525 7.422043 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790622 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914617 13.233888 13.614333 12.740358 11.365437 33 H 11.060132 12.182059 12.161559 11.015208 9.765963 34 H 6.922599 8.202553 8.661304 7.960762 6.634170 35 H 8.106601 8.962773 8.855219 7.869993 6.884137 36 H 6.273869 7.337885 7.316707 6.226704 4.934924 37 H 2.908719 4.244479 5.284193 5.315761 4.317734 38 H 1.084471 2.132749 3.385527 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408943 3.874889 40 H 3.874825 3.409114 2.155686 1.084226 2.150271 41 H 3.394494 3.874151 3.393409 2.147220 1.083366 42 H 8.616806 9.731537 9.749159 8.657267 7.387803 43 H 8.526142 9.741909 9.984974 9.069999 7.752727 31 32 33 34 35 31 C 0.000000 32 H 15.026674 0.000000 33 H 13.451792 4.168980 0.000000 34 H 10.057382 5.527583 6.131630 0.000000 35 H 9.979667 7.853130 7.020164 4.186053 0.000000 36 H 8.635851 6.862490 4.858605 3.969167 5.131836 37 H 6.626459 9.746371 9.768495 4.951588 7.501925 38 H 4.586217 11.770041 11.276425 6.804784 8.462194 39 H 2.674241 14.047528 13.163585 8.978801 9.868604 40 H 2.674212 13.214390 11.195064 8.584028 8.048494 41 H 4.599807 10.737202 8.879405 6.247132 6.223561 42 H 11.057764 5.194292 2.568195 4.800132 6.248916 43 H 11.347479 4.809828 3.514356 4.755714 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.627705 2.240366 0.000000 39 H 8.339281 4.694291 2.459224 0.000000 40 H 6.545469 6.338919 4.959202 4.302045 0.000000 41 H 4.125960 4.793259 4.296659 4.958210 2.482234 42 H 2.485722 7.482188 8.851949 10.702780 8.919542 43 H 3.242406 6.968757 8.563858 10.616030 9.503574 41 42 43 41 H 0.000000 42 H 6.563949 0.000000 43 H 7.116333 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278192 0.0637803 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4420435781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2914 1767. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000000218 -0.000001446 2 9 0.000000902 0.000001690 0.000000077 3 9 0.000000742 0.000001151 0.000000924 4 8 0.000000116 0.000000586 0.000000069 5 1 0.000000245 0.000001158 -0.000001487 6 7 0.000000710 0.000002864 0.000000554 7 7 -0.000000160 0.000001283 0.000000136 8 7 0.000000071 0.000001325 0.000000051 9 7 -0.000000115 -0.000000621 0.000000137 10 7 -0.000000474 -0.000003698 0.000000488 11 6 0.000000940 0.000003407 0.000000148 12 6 0.000000309 0.000001670 -0.000000755 13 6 0.000000198 0.000000793 -0.000000402 14 6 -0.000000188 0.000000839 -0.000000201 15 6 0.000000465 0.000001032 0.000000411 16 6 0.000000207 0.000000762 -0.000000186 17 6 -0.000000785 0.000001115 -0.000000050 18 6 0.000000607 0.000001407 0.000000628 19 6 0.000000211 0.000000670 0.000001274 20 6 -0.000000132 0.000001682 0.000000749 21 6 -0.000000219 0.000000111 -0.000000024 22 6 -0.000000165 -0.000000278 -0.000000081 23 6 -0.000000191 -0.000000716 -0.000000817 24 6 -0.000000175 -0.000001012 -0.000000608 25 6 -0.000000298 -0.000001722 -0.000000252 26 6 -0.000000511 -0.000001807 -0.000000475 27 6 -0.000000416 -0.000002405 -0.000000646 28 6 -0.000000450 -0.000002512 0.000000532 29 6 -0.000000398 -0.000002683 0.000000480 30 6 -0.000000178 -0.000001551 0.000000558 31 6 -0.000000658 -0.000003288 0.000000344 32 1 0.000000457 0.000002753 -0.000000612 33 1 0.000000355 0.000001891 0.000000715 34 1 0.000000068 0.000000952 -0.000000542 35 1 0.000000168 0.000001074 0.000001037 36 1 0.000000017 0.000000163 0.000000560 37 1 -0.000000288 -0.000001039 -0.000001323 38 1 -0.000000367 -0.000001928 -0.000001256 39 1 -0.000000530 -0.000002738 -0.000000604 40 1 -0.000000362 -0.000002362 0.000001171 41 1 -0.000000153 -0.000001498 0.000000566 42 1 0.000000136 0.000000971 0.000000416 43 1 0.000000095 0.000000726 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001113 RMS 0.000000184 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 135 136 137 156 157 165 167 173 174 175 182 184 186 188 191 192 193 195 196 198 199 202 204 206 207 209 DE= 1.96D-11 DEPred=-3.64D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00011 0.00029 0.00047 0.00248 0.00323 Eigenvalues --- 0.00555 0.00878 0.01098 0.01384 0.01485 Eigenvalues --- 0.01598 0.01746 0.01824 0.01849 0.01961 Eigenvalues --- 0.02013 0.02040 0.02087 0.02109 0.02118 Eigenvalues --- 0.02158 0.02171 0.02194 0.02207 0.02284 Eigenvalues --- 0.02329 0.02424 0.02566 0.02586 0.03045 Eigenvalues --- 0.03103 0.03499 0.03631 0.04439 0.04846 Eigenvalues --- 0.05222 0.05515 0.05713 0.06371 0.06625 Eigenvalues --- 0.07106 0.07677 0.08556 0.09340 0.10315 Eigenvalues --- 0.11063 0.11962 0.12697 0.13423 0.14467 Eigenvalues --- 0.14916 0.15006 0.15755 0.15792 0.15917 Eigenvalues --- 0.15997 0.16956 0.17333 0.17901 0.19609 Eigenvalues --- 0.20311 0.21475 0.21489 0.22335 0.22488 Eigenvalues --- 0.22850 0.23357 0.23736 0.23964 0.24433 Eigenvalues --- 0.24682 0.25153 0.25835 0.26967 0.27762 Eigenvalues --- 0.28245 0.28511 0.28966 0.30132 0.31152 Eigenvalues --- 0.32115 0.32721 0.33811 0.34216 0.34402 Eigenvalues --- 0.34707 0.34819 0.35111 0.35264 0.35295 Eigenvalues --- 0.35434 0.35472 0.35618 0.35714 0.35889 Eigenvalues --- 0.36029 0.36256 0.37033 0.37498 0.40001 Eigenvalues --- 0.41723 0.42605 0.42941 0.44340 0.45410 Eigenvalues --- 0.45910 0.46666 0.47533 0.48149 0.48521 Eigenvalues --- 0.49725 0.50660 0.51177 0.51524 0.51882 Eigenvalues --- 0.53452 0.54618 0.55466 0.58891 0.60632 Eigenvalues --- 0.62248 0.66551 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.50903325D-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=F Rises=F RFO-DIIS coefs: 0.83804 0.16196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012654 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00001 -0.00001 1.84803 R6 2.60627 0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00001 0.00001 2.56110 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53399 0.00000 0.00000 -0.00001 -0.00001 2.53399 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 -0.00000 0.00000 0.00002 0.00002 2.95003 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77734 R23 2.79949 0.00000 0.00000 -0.00000 -0.00000 2.79948 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98079 0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00001 -0.00001 2.74560 R29 2.54389 -0.00000 -0.00000 0.00001 0.00001 2.54390 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 0.00001 0.00001 2.51869 R32 2.79271 -0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87031 A3 1.79479 -0.00000 -0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00001 -0.00001 1.99856 A10 2.15963 -0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92419 A13 2.21697 -0.00000 -0.00000 0.00001 0.00001 2.21698 A14 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 0.00000 -0.00001 -0.00001 1.92403 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88823 A17 1.90417 -0.00000 0.00000 0.00001 0.00001 1.90418 A18 1.96321 -0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 0.00000 1.97951 A22 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00567 A23 2.00206 -0.00000 -0.00000 0.00001 0.00001 2.00207 A24 2.11732 -0.00000 0.00000 -0.00001 -0.00001 2.11730 A25 2.10861 -0.00000 0.00000 0.00001 0.00001 2.10861 A26 2.03184 -0.00000 -0.00000 -0.00001 -0.00001 2.03183 A27 2.14731 -0.00000 -0.00000 0.00001 0.00001 2.14731 A28 1.94764 0.00000 0.00000 0.00001 0.00001 1.94764 A29 2.07649 -0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A31 2.10008 -0.00000 -0.00000 0.00000 0.00000 2.10008 A32 2.08542 0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00002 0.00002 2.01784 A38 2.06518 -0.00000 -0.00000 -0.00001 -0.00001 2.06517 A39 2.18079 0.00000 0.00000 -0.00001 -0.00001 2.18078 A40 2.15295 0.00000 0.00000 -0.00002 -0.00002 2.15293 A41 2.06056 -0.00000 -0.00000 -0.00001 -0.00001 2.06056 A42 2.12883 0.00000 0.00000 -0.00001 -0.00001 2.12882 A43 2.08532 -0.00000 -0.00000 0.00002 0.00002 2.08534 A44 2.18386 -0.00000 -0.00000 0.00000 0.00000 2.18386 A45 2.03210 0.00000 0.00000 0.00000 0.00000 2.03210 A46 2.12828 0.00000 0.00000 0.00000 0.00000 2.12829 A47 1.93502 -0.00000 0.00000 -0.00001 -0.00001 1.93501 A48 1.94959 0.00000 -0.00000 -0.00001 -0.00001 1.94958 A49 1.99285 0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 0.00000 2.19238 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.09991 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A54 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A55 1.99649 0.00000 -0.00000 -0.00000 -0.00000 1.99649 A56 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A57 2.20831 -0.00000 0.00000 0.00000 0.00000 2.20832 A58 2.11659 -0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 0.00000 0.00000 2.10130 A63 2.07525 0.00000 -0.00000 0.00000 -0.00000 2.07525 A64 2.08710 0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10620 -0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A77 3.14164 0.00000 0.00000 0.00001 0.00002 3.14165 D1 0.00857 0.00000 0.00000 -0.00002 -0.00002 0.00855 D2 3.13760 0.00000 -0.00000 0.00001 0.00000 3.13761 D3 -0.00896 -0.00000 0.00000 0.00001 0.00001 -0.00894 D4 3.13214 0.00000 0.00000 0.00002 0.00002 3.13216 D5 -0.89828 -0.00000 -0.00000 -0.00000 -0.00001 -0.89829 D6 1.64393 -0.00000 0.00000 -0.00003 -0.00003 1.64390 D7 2.86346 0.00000 0.00000 -0.00003 -0.00003 2.86343 D8 -0.00672 -0.00000 0.00000 -0.00001 -0.00001 -0.00673 D9 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D10 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13144 0.00000 -0.00000 -0.00001 -0.00001 -3.13145 D12 -0.00131 0.00000 0.00000 -0.00001 -0.00001 -0.00132 D13 3.13371 0.00000 0.00000 0.00001 0.00001 3.13372 D14 0.00507 -0.00000 -0.00000 0.00001 0.00001 0.00508 D15 -3.13623 -0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 -0.00000 0.00001 0.00001 -0.00280 D17 3.13436 -0.00000 0.00000 0.00002 0.00002 3.13438 D18 -3.13696 -0.00000 -0.00000 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0.00003 0.00003 -0.86378 D37 2.91985 -0.00000 -0.00000 0.00005 0.00005 2.91990 D38 1.61574 -0.00000 -0.00000 0.00006 0.00006 1.61580 D39 -0.03983 -0.00000 -0.00000 0.00001 0.00001 -0.03982 D40 -2.56006 -0.00000 0.00000 0.00000 0.00000 -2.56006 D41 2.45084 -0.00000 -0.00000 -0.00001 -0.00001 2.45082 D42 -0.06940 -0.00000 0.00000 -0.00002 -0.00002 -0.06942 D43 0.07408 -0.00000 0.00000 0.00002 0.00002 0.07410 D44 2.66964 -0.00000 -0.00000 0.00002 0.00002 2.66966 D45 -2.39756 -0.00000 0.00000 -0.00001 -0.00001 -2.39757 D46 0.19800 -0.00000 0.00000 -0.00001 -0.00001 0.19799 D47 -2.86957 0.00000 0.00000 0.00004 0.00004 -2.86953 D48 0.28713 0.00000 0.00000 0.00004 0.00004 0.28716 D49 -0.28055 0.00000 0.00000 0.00005 0.00005 -0.28050 D50 2.87615 0.00000 0.00000 0.00004 0.00004 2.87619 D51 2.30013 0.00000 0.00000 0.00005 0.00005 2.30017 D52 -0.82636 0.00000 0.00000 0.00004 0.00004 -0.82632 D53 0.06117 -0.00000 -0.00000 -0.00007 -0.00007 0.06110 D54 3.06602 -0.00000 -0.00000 -0.00005 -0.00005 3.06597 D55 -2.48519 0.00000 0.00000 -0.00007 -0.00007 -2.48526 D56 0.51966 -0.00000 -0.00000 -0.00005 -0.00005 0.51961 D57 1.22831 -0.00000 -0.00000 -0.00007 -0.00007 1.22824 D58 -2.05003 -0.00000 -0.00000 -0.00005 -0.00005 -2.05008 D59 -0.20680 0.00000 0.00000 -0.00002 -0.00002 -0.20682 D60 -2.55869 0.00000 -0.00000 -0.00000 -0.00000 -2.55869 D61 2.32187 0.00000 0.00000 -0.00002 -0.00002 2.32186 D62 -0.03001 0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13388 0.00000 0.00000 -0.00002 -0.00002 3.13387 D64 -0.21012 0.00000 0.00000 -0.00001 -0.00001 -0.21013 D65 -0.02292 0.00000 -0.00000 -0.00001 -0.00001 -0.02293 D66 2.91627 0.00000 -0.00000 -0.00001 -0.00001 2.91626 D67 -2.83403 -0.00000 -0.00000 -0.00001 -0.00001 -2.83404 D68 0.50738 0.00000 -0.00000 -0.00003 -0.00003 0.50735 D69 0.50585 -0.00000 -0.00000 -0.00002 -0.00002 0.50583 D70 -2.43593 -0.00000 -0.00000 -0.00003 -0.00003 -2.43596 D71 -0.27011 0.00000 0.00000 0.00001 0.00001 -0.27010 D72 2.65667 -0.00000 0.00000 0.00003 0.00003 2.65670 D73 2.74735 -0.00000 -0.00000 0.00005 0.00004 2.74740 D74 -0.25196 -0.00000 -0.00000 0.00002 0.00002 -0.25193 D75 -0.11181 -0.00000 0.00000 0.00002 0.00002 -0.11178 D76 3.01653 -0.00000 -0.00000 0.00005 0.00005 3.01657 D77 1.20783 -0.00000 0.00000 0.00004 0.00004 1.20787 D78 -1.94702 -0.00000 -0.00000 0.00006 0.00006 -1.94696 D79 -2.72923 -0.00000 0.00000 0.00002 0.00002 -2.72920 D80 0.39911 -0.00000 -0.00000 0.00004 0.00004 0.39915 D81 0.00799 0.00000 -0.00000 -0.00000 -0.00000 0.00799 D82 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D83 -3.13305 -0.00000 -0.00000 -0.00001 -0.00001 -3.13306 D84 0.00282 0.00000 -0.00000 -0.00001 -0.00001 0.00281 D85 -3.06447 -0.00000 -0.00000 -0.00021 -0.00021 -3.06468 D86 0.07846 -0.00000 -0.00000 -0.00021 -0.00021 0.07825 D87 0.08310 -0.00000 -0.00000 -0.00021 -0.00022 0.08288 D88 -3.05716 -0.00000 -0.00000 -0.00021 -0.00022 -3.05738 D89 -3.13568 -0.00000 -0.00000 -0.00002 -0.00002 -3.13570 D90 0.01124 -0.00000 -0.00000 -0.00004 -0.00004 0.01120 D91 0.00459 -0.00000 -0.00000 -0.00002 -0.00002 0.00456 D92 -3.13168 -0.00000 -0.00000 -0.00004 -0.00004 -3.13172 D93 3.13673 0.00000 0.00000 0.00002 0.00002 3.13675 D94 -0.00379 0.00000 0.00000 0.00001 0.00001 -0.00378 D95 -0.00356 0.00000 0.00000 0.00002 0.00002 -0.00354 D96 3.13911 -0.00000 0.00000 0.00001 0.00001 3.13912 D97 -0.00234 -0.00000 0.00000 0.00001 0.00001 -0.00233 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13401 -0.00000 0.00000 0.00003 0.00003 3.13404 D100 -0.00504 0.00000 0.00000 0.00002 0.00002 -0.00502 D101 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13807 -0.00000 0.00000 0.00001 0.00002 3.13809 D104 -0.00203 0.00000 0.00000 0.00001 0.00001 -0.00201 D105 0.00200 -0.00000 -0.00000 -0.00001 -0.00001 0.00199 D106 -3.14073 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00001 -0.00001 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D112 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000688 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-8.731063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649341 5.299924 7.298002 2 9 0 -1.111921 7.919072 3.843849 3 9 0 3.888134 9.620473 3.884754 4 8 0 3.115801 5.624236 4.903846 5 1 0 3.257079 5.387565 3.965557 6 7 0 5.254006 7.458953 0.949432 7 7 0 4.347751 6.054584 2.457078 8 7 0 4.950324 7.089352 3.081317 9 7 0 2.054749 7.542547 8.479401 10 7 0 -0.391118 9.414593 15.445992 11 6 0 4.553114 6.322143 1.180039 12 6 0 5.482175 7.915849 2.169106 13 6 0 4.939624 7.173762 4.533778 14 6 0 3.540232 6.926755 5.063333 15 6 0 2.419453 8.004949 4.927850 16 6 0 1.063734 7.508243 4.596303 17 6 0 0.116982 8.358513 4.155707 18 6 0 0.344950 9.789881 4.256539 19 6 0 1.632432 10.179335 4.202705 20 6 0 2.658139 9.343992 4.365696 21 6 0 3.076256 7.577455 6.296766 22 6 0 2.297397 6.917336 7.365235 23 6 0 1.011258 5.521744 8.873287 24 6 0 1.324760 6.764729 9.351575 25 6 0 0.953777 7.318422 10.667679 26 6 0 0.291934 6.537722 11.625016 27 6 0 -0.057157 7.071951 12.854934 28 6 0 0.257844 8.405350 13.143945 29 6 0 0.921847 9.195023 12.199080 30 6 0 1.265275 8.650051 10.970899 31 6 0 -0.101676 8.964335 14.419082 32 1 0 4.184280 5.675406 0.397183 33 1 0 6.010540 8.819297 2.437088 34 1 0 0.834933 6.457459 4.724317 35 1 0 -0.486952 10.425676 4.554438 36 1 0 3.703430 8.371676 6.689426 37 1 0 0.448320 4.732523 9.349617 38 1 0 0.048953 5.501800 11.415495 39 1 0 -0.568882 6.464306 13.592569 40 1 0 1.163443 10.226528 12.429673 41 1 0 1.778976 9.252228 10.231186 42 1 0 5.326290 8.148578 4.819845 43 1 0 5.585177 6.391687 4.942380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139619 0.000000 3 F 5.943870 5.281760 0.000000 4 O 2.826246 4.925800 4.195826 0.000000 5 H 3.701039 5.050891 4.280452 0.977936 0.000000 6 N 7.613105 7.008166 3.892800 4.855461 4.168378 7 N 5.593342 5.933588 3.868471 2.773009 1.977369 8 N 5.646146 6.166093 2.860128 2.972146 2.558327 9 N 2.566986 5.626537 5.365618 4.194084 5.144350 10 N 9.353273 11.720319 12.329501 11.738915 12.701444 11 C 6.848818 6.460549 4.317020 4.052121 3.211270 12 C 6.916592 6.803446 2.896577 4.281357 3.817133 13 C 4.688087 6.136179 2.741032 2.421634 2.518796 14 C 3.348999 4.910638 2.960777 1.379179 1.911647 15 C 3.678023 3.695002 2.419708 2.480579 2.911756 16 C 3.538190 2.338470 3.597923 2.802686 3.115426 17 C 4.645117 1.341852 3.985919 4.126609 4.326996 18 C 5.577781 2.406806 3.566662 5.044722 5.286355 19 C 5.778391 3.573380 2.345551 4.841582 5.065252 20 C 5.096133 4.063998 1.349309 3.786245 4.021462 21 C 2.868049 4.865628 3.263566 2.399345 3.203568 22 C 1.743708 5.002708 4.685204 2.898332 3.849546 23 C 1.714024 5.962409 7.068342 4.494004 5.398846 24 C 2.543259 6.132290 6.679244 4.928575 5.885545 25 C 3.989094 7.154897 7.740669 6.384856 7.345193 26 C 4.700824 8.026550 9.074561 7.347299 8.293507 27 C 6.077146 9.112069 10.125434 8.682358 9.635473 28 C 6.764243 9.412997 10.019388 9.154329 10.116583 29 C 6.302507 8.693339 8.837866 8.413345 9.367013 30 C 4.986084 7.548526 7.618042 7.027741 7.980346 31 C 8.197789 10.674677 11.283668 10.585279 11.547758 32 H 7.361264 6.705467 5.273936 4.631876 3.698086 33 H 7.418526 7.315657 2.691139 4.967175 4.657741 34 H 2.937176 2.588779 4.475663 2.434924 2.754484 35 H 6.193886 2.679289 4.498689 6.012965 6.304531 36 H 3.745037 5.611574 3.075678 3.328968 4.064924 37 H 2.444079 6.549957 8.098710 5.260750 6.107890 38 H 4.422188 8.032475 9.402916 7.198758 8.112133 39 H 6.774797 9.871615 11.138584 9.475047 10.415216 40 H 7.130328 9.177038 8.989265 9.034980 9.971968 41 H 4.923522 7.136713 6.697861 6.582551 7.508563 42 H 5.270299 6.515812 2.260346 3.356430 3.554524 43 H 4.715051 6.956350 3.797839 2.586172 2.717073 6 7 8 9 10 6 N 0.000000 7 N 2.250899 0.000000 8 N 2.184895 1.350376 0.000000 9 N 8.181850 6.613643 6.142398 0.000000 10 N 15.679356 14.228789 13.668318 7.617100 0.000000 11 C 1.355274 1.320830 2.088360 7.811012 15.411882 12 C 1.322278 2.198671 1.340929 7.190718 14.595119 13 C 3.609392 2.432192 1.454951 4.901678 12.349678 14 C 4.488256 2.864496 2.437864 3.775630 11.377366 15 C 4.915344 3.691472 3.263940 3.600048 10.978057 16 C 5.555221 4.180212 4.192402 4.007710 11.111549 17 C 6.121963 5.108115 5.111387 4.807814 11.350947 18 C 6.361526 5.763065 5.466578 5.080008 11.219915 19 C 5.576743 5.237723 4.670537 5.041937 11.449501 20 C 4.686444 4.161468 3.462245 4.531209 11.492428 21 C 5.774999 4.321925 3.753596 2.410102 9.955205 22 C 7.085014 5.388720 5.041782 1.300436 8.874854 23 C 9.194628 7.251472 7.177782 2.308174 7.766684 24 C 9.301448 7.561540 7.250257 1.377887 6.863522 25 C 10.628079 8.973869 8.577747 2.459864 5.388409 26 C 11.808426 10.036641 9.746778 3.743272 4.831439 27 C 13.042209 11.338151 10.981746 4.881280 3.509001 28 C 13.212246 11.681719 11.180684 5.072599 2.595986 29 C 12.179331 10.793784 10.188035 4.224944 3.509206 30 C 10.851659 9.419303 8.846517 2.838556 4.832661 31 C 14.573297 13.090210 12.553214 6.476994 1.158039 32 H 2.151821 2.100872 3.129000 8.564074 16.167326 33 H 2.153138 3.226284 2.128802 7.334025 14.510933 34 H 5.897538 4.200306 4.476068 4.094633 11.189377 35 H 7.399737 6.846877 6.547146 5.493452 10.938803 36 H 6.015387 4.867940 4.027101 2.570917 9.722677 37 H 10.054410 8.028730 8.069341 3.351735 7.732543 38 H 11.851646 9.951808 9.798075 4.099819 5.634582 39 H 13.955081 12.179504 11.888597 5.847267 3.488692 40 H 12.497525 11.269321 10.562864 4.858274 3.489137 41 H 10.071873 8.789783 8.115177 2.463292 5.650652 42 H 3.932036 3.305302 2.070214 4.945969 12.132871 43 H 4.146368 2.796711 2.086463 5.128247 12.457123 11 12 13 14 15 11 C 0.000000 12 C 2.093157 0.000000 13 C 3.481697 2.537071 0.000000 14 C 4.058505 3.622982 1.516488 0.000000 15 C 4.629301 4.122968 2.682801 1.561090 0.000000 16 C 5.025283 5.057672 3.890798 2.586366 1.481423 17 C 5.716701 5.738278 4.980406 3.819995 2.454096 18 C 6.260887 5.853243 5.294522 4.365574 2.817837 19 C 5.704807 4.907078 4.481138 3.867772 2.423467 20 C 4.782355 3.852244 3.153303 2.666050 1.471742 21 C 5.471546 4.789627 2.596773 1.469708 1.577362 22 C 6.610535 6.175726 3.881271 2.616005 2.671825 23 C 8.507142 8.406360 6.082151 4.783881 4.869887 24 C 8.797282 8.378368 6.037029 4.829451 4.722907 25 C 10.196231 9.648267 7.316600 6.184808 5.963654 26 C 11.282805 10.874377 8.502424 7.332017 7.178519 27 C 12.574577 12.065790 9.706689 8.583201 8.357198 28 C 12.881155 12.164717 9.877795 8.846276 8.505122 29 C 11.952355 11.092035 8.887343 7.932204 7.518636 30 C 10.587256 9.787383 7.557565 6.560832 6.186011 31 C 14.280074 13.503356 11.240110 10.244280 9.867117 32 H 1.080356 3.137487 4.463971 4.873769 5.391504 33 H 3.152784 1.080372 2.872413 4.072014 4.445555 34 H 5.138589 5.500260 4.171077 2.766553 2.224153 35 H 7.323102 6.900690 6.326381 5.359071 3.800862 36 H 5.939351 4.879037 2.758621 2.181423 2.210483 37 H 9.279991 9.329148 7.023088 5.722483 5.843472 38 H 11.212716 10.992872 8.606517 7.387117 7.346739 39 H 13.428551 13.008374 10.625849 9.478742 9.294143 40 H 12.380968 11.369693 9.269524 8.414309 7.924035 41 H 9.909818 8.971997 6.838871 5.934353 5.485553 42 H 4.145100 2.665498 1.087019 2.177646 2.912387 43 H 3.901949 3.166185 1.093314 2.117245 3.553115 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416188 1.452911 0.000000 19 C 2.759179 2.369428 1.346173 0.000000 20 C 2.442393 2.733632 2.358300 1.332831 0.000000 21 C 2.635642 3.735170 4.064159 3.638612 2.650378 22 C 3.088378 4.139115 4.661283 4.591777 3.875052 23 C 4.716093 5.576967 6.322604 6.625206 6.135159 24 C 4.820121 5.567399 6.005911 6.185876 5.769705 25 C 6.075338 6.647391 6.897934 7.102203 6.835406 26 C 7.137254 7.690024 8.054427 8.375499 8.134605 27 C 8.345762 8.795574 9.026695 9.347278 9.197943 28 C 8.632291 8.989464 8.995026 9.218583 9.148777 29 C 7.788939 8.126709 7.985651 8.088004 8.024886 30 C 6.479184 6.917400 6.872325 6.948523 6.786040 31 C 9.998268 10.283565 10.205796 10.433490 10.432223 32 H 5.543438 6.153737 6.823781 6.424897 5.615757 33 H 5.554454 6.156298 6.029208 4.912732 3.903002 34 H 1.082997 2.110160 3.400578 3.841932 3.432894 35 H 3.304209 2.190180 1.088596 2.162450 3.331255 36 H 3.477740 4.391186 4.382879 3.706810 2.727224 37 H 5.538714 6.343051 7.178231 7.586869 7.140617 38 H 7.180319 7.801920 8.350204 8.741343 8.442153 39 H 9.202611 9.649498 9.952688 10.335220 10.190262 40 H 8.292208 8.546525 8.225613 8.240460 8.248679 41 H 5.941797 6.361792 6.167812 6.101113 5.931721 42 H 4.316177 5.255668 5.274935 4.260214 2.958766 43 H 4.670108 5.864164 6.283158 5.524273 4.197168 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889554 2.424057 0.000000 24 C 3.613880 2.216948 1.368230 0.000000 25 C 4.865892 3.587802 2.539921 1.475240 0.000000 26 C 6.101127 4.723529 3.020207 2.507348 1.401436 27 C 7.285835 5.975335 4.404335 3.778571 2.422152 28 C 7.450686 6.306144 5.207815 4.267554 2.792423 29 C 6.488090 5.517794 4.955993 3.765229 2.422362 30 C 5.126172 4.131391 3.775024 2.485999 1.400789 31 C 8.831461 7.726740 6.621623 5.705489 4.230370 32 H 6.296871 7.325057 9.051852 9.462802 10.891223 33 H 5.004928 6.456897 8.791549 8.601623 9.775792 34 H 2.958127 3.053643 4.256831 4.663246 6.006574 35 H 4.883086 5.287876 6.704152 6.300585 7.007314 36 H 1.085502 2.132780 4.487667 3.915021 4.949387 37 H 4.931490 3.482853 1.080120 2.213145 2.946124 38 H 6.298754 4.843950 2.718317 2.735404 2.162880 39 H 8.231336 6.870261 5.065263 4.654263 3.406316 40 H 6.949029 6.155090 5.899664 4.635166 3.406708 41 H 4.468496 3.732848 4.043487 2.677252 2.147343 42 H 2.751387 4.143569 6.476894 6.201925 7.348823 43 H 3.087894 4.117770 6.093404 6.142582 7.422112 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407559 1.400252 0.000000 29 C 2.790624 2.428174 1.399019 0.000000 30 C 2.416028 2.790845 2.407680 1.386854 0.000000 31 C 3.721583 2.455536 1.437948 2.455448 3.722538 32 H 11.914620 13.233884 13.614310 12.740327 11.365411 33 H 11.060111 12.182023 12.161482 11.015100 9.765865 34 H 6.922495 8.202460 8.661261 7.960771 6.634187 35 H 8.106536 8.962725 8.855285 7.870182 6.884339 36 H 6.273893 7.337901 7.316694 6.226667 4.934887 37 H 2.908718 4.244487 5.284208 5.315784 4.317753 38 H 1.084470 2.132749 3.385525 3.875028 3.404202 39 H 2.148874 1.084067 2.156941 3.408944 3.874889 40 H 3.874827 3.409115 2.155686 1.084226 2.150272 41 H 3.394495 3.874151 3.393407 2.147219 1.083366 42 H 8.616842 9.731562 9.749140 8.657209 7.387746 43 H 8.526275 9.742033 9.985038 9.070006 7.752729 31 32 33 34 35 31 C 0.000000 32 H 15.026647 0.000000 33 H 13.451706 4.168992 0.000000 34 H 10.057342 5.527551 6.131607 0.000000 35 H 9.979737 7.852913 7.020045 4.186046 0.000000 36 H 8.635836 6.862463 4.858549 3.969150 5.131899 37 H 6.626477 9.746410 9.768473 4.951593 7.502031 38 H 4.586215 11.770058 11.276440 6.804624 8.462024 39 H 2.674238 14.047531 13.163568 8.978677 9.868484 40 H 2.674211 13.214348 11.194928 8.584073 8.048776 41 H 4.599805 10.737166 8.879275 6.247203 6.223896 42 H 11.057741 5.194295 2.568188 4.800136 6.248952 43 H 11.347541 4.809822 3.514358 4.755701 7.300296 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627753 2.240342 0.000000 39 H 8.339310 4.694296 2.459225 0.000000 40 H 6.545414 6.338946 4.959203 4.302045 0.000000 41 H 4.125889 4.793280 4.296658 4.958210 2.482235 42 H 2.485716 7.482170 8.852024 10.702828 8.919454 43 H 3.242452 6.968778 8.564046 10.616190 9.503541 41 42 43 41 H 0.000000 42 H 6.563848 0.000000 43 H 7.116271 1.780085 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278205 0.0637804 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4444543490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000207 -0.000134 0.000091 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2117 1812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1759 1265. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001170 -0.000000842 -0.000001624 2 9 -0.000000221 0.000001708 0.000000262 3 9 0.000000046 0.000000677 0.000001685 4 8 -0.000000054 0.000001841 0.000003982 5 1 0.000000884 0.000000666 -0.000004323 6 7 -0.000000406 0.000002666 0.000000170 7 7 -0.000002138 0.000001471 0.000002759 8 7 0.000001664 -0.000001717 0.000002203 9 7 0.000001547 -0.000001533 0.000002232 10 7 -0.000001148 -0.000003490 0.000000681 11 6 0.000005245 0.000007724 -0.000000375 12 6 -0.000000336 -0.000000972 -0.000005426 13 6 -0.000001567 0.000000512 0.000000453 14 6 -0.000000796 0.000003446 -0.000000147 15 6 -0.000002268 0.000002056 0.000000655 16 6 0.000000383 -0.000000450 -0.000000374 17 6 0.000002518 -0.000000656 -0.000000526 18 6 0.000000256 0.000003418 0.000000705 19 6 0.000000760 -0.000001505 0.000001944 20 6 0.000000296 0.000001913 -0.000000713 21 6 0.000000400 -0.000000909 0.000001345 22 6 -0.000003279 -0.000000395 -0.000001234 23 6 -0.000000283 0.000000038 -0.000001345 24 6 -0.000001046 0.000000493 -0.000000938 25 6 -0.000000277 -0.000002055 -0.000001079 26 6 -0.000000250 -0.000000835 -0.000000339 27 6 -0.000000386 -0.000002671 -0.000001901 28 6 -0.000000818 -0.000001398 0.000001536 29 6 -0.000001110 -0.000003790 0.000000374 30 6 0.000000347 -0.000001797 0.000000684 31 6 0.000000440 -0.000003501 0.000000241 32 1 0.000000661 0.000003392 -0.000000335 33 1 -0.000000163 0.000001891 -0.000000034 34 1 0.000000303 0.000001805 -0.000000712 35 1 -0.000000311 0.000001721 0.000001481 36 1 0.000000633 -0.000000448 -0.000000085 37 1 -0.000000027 -0.000001312 -0.000001285 38 1 -0.000000196 -0.000002590 -0.000001074 39 1 -0.000000478 -0.000002884 -0.000000477 40 1 -0.000000412 -0.000002122 0.000001147 41 1 -0.000000049 -0.000001507 0.000000417 42 1 0.000000122 0.000001641 0.000000219 43 1 0.000000345 0.000000298 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007724 RMS 0.000001785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003809 RMS 0.000000856 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 4.19D-10 DEPred=-8.73D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 5.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00017 0.00050 0.00103 0.00261 0.00282 Eigenvalues --- 0.00657 0.00728 0.01088 0.01440 0.01638 Eigenvalues --- 0.01683 0.01741 0.01835 0.01885 0.01956 Eigenvalues --- 0.01983 0.02061 0.02092 0.02116 0.02140 Eigenvalues --- 0.02157 0.02180 0.02199 0.02208 0.02289 Eigenvalues --- 0.02414 0.02446 0.02589 0.02723 0.03096 Eigenvalues --- 0.03213 0.03513 0.03576 0.04449 0.04812 Eigenvalues --- 0.04891 0.05558 0.05852 0.06295 0.06681 Eigenvalues --- 0.07102 0.07645 0.08281 0.09297 0.10908 Eigenvalues --- 0.10988 0.11620 0.12700 0.13455 0.14034 Eigenvalues --- 0.14844 0.15020 0.15735 0.15865 0.15951 Eigenvalues --- 0.16017 0.16864 0.17407 0.17992 0.18758 Eigenvalues --- 0.20331 0.21444 0.21969 0.22377 0.22541 Eigenvalues --- 0.22868 0.23365 0.23834 0.24164 0.24220 Eigenvalues --- 0.24720 0.25716 0.26596 0.26728 0.27589 Eigenvalues --- 0.28156 0.29229 0.29778 0.30437 0.31328 Eigenvalues --- 0.32236 0.32651 0.33994 0.34259 0.34555 Eigenvalues --- 0.34764 0.34882 0.35077 0.35236 0.35359 Eigenvalues --- 0.35443 0.35500 0.35690 0.35781 0.35881 Eigenvalues --- 0.36207 0.36315 0.37414 0.38837 0.40961 Eigenvalues --- 0.42345 0.42733 0.42874 0.44550 0.45360 Eigenvalues --- 0.46001 0.46417 0.47956 0.48231 0.48958 Eigenvalues --- 0.49684 0.50250 0.51181 0.51719 0.52034 Eigenvalues --- 0.53421 0.55172 0.55524 0.59183 0.60028 Eigenvalues --- 0.62449 0.65238 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.27808559D-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= 1.66251105D-04 Quartic linear search produced a step of -0.87893. Iteration 1 RMS(Cart)= 0.00027271 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23903 R3 2.53573 0.00000 0.00000 -0.00001 -0.00001 2.53572 R4 2.54982 -0.00000 -0.00000 0.00001 0.00000 2.54983 R5 1.84803 0.00000 0.00001 0.00002 0.00002 1.84805 R6 2.60627 -0.00000 0.00000 0.00001 0.00001 2.60628 R7 2.56110 -0.00000 -0.00001 -0.00001 -0.00002 2.56108 R8 2.49874 -0.00000 -0.00000 -0.00001 -0.00002 2.49873 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00001 0.00001 2.49602 R11 2.53399 0.00000 0.00000 0.00001 0.00001 2.53400 R12 2.74946 0.00000 0.00000 -0.00001 -0.00000 2.74945 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18837 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86575 0.00000 -0.00000 0.00001 0.00001 2.86576 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.95003 -0.00000 -0.00002 0.00001 -0.00000 2.95003 R22 2.77734 -0.00000 0.00000 0.00000 0.00001 2.77735 R23 2.79948 -0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 0.00001 0.00001 2.78120 R25 2.98078 -0.00000 0.00000 -0.00002 -0.00002 2.98077 R26 2.54477 -0.00000 -0.00000 0.00001 0.00001 2.54478 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74560 0.00000 0.00001 0.00000 0.00002 2.74562 R29 2.54390 -0.00000 -0.00001 -0.00001 -0.00001 2.54389 R30 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 R31 2.51869 -0.00000 -0.00001 -0.00002 -0.00003 2.51866 R32 2.79271 -0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00001 -0.00001 2.78779 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61846 -0.00000 -0.00000 -0.00001 -0.00001 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00001 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00001 1.55367 A2 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00000 -0.00001 -0.00001 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00001 -0.00001 1.79500 A5 1.91221 -0.00000 -0.00001 -0.00000 -0.00001 1.91220 A6 2.09746 -0.00000 0.00000 -0.00001 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 0.00001 0.00001 2.27351 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00001 1.94955 A9 1.99856 0.00000 0.00001 0.00001 0.00002 1.99858 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00001 -0.00002 2.12497 A12 1.92419 0.00000 0.00001 0.00001 0.00002 1.92420 A13 2.21698 -0.00000 -0.00001 -0.00002 -0.00003 2.21695 A14 2.14201 -0.00000 0.00000 0.00001 0.00001 2.14203 A15 1.92403 0.00000 0.00001 0.00002 0.00003 1.92406 A16 1.88823 -0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90418 -0.00000 -0.00001 0.00000 -0.00001 1.90418 A18 1.96321 -0.00000 -0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00003 -0.00003 1.87320 A20 1.91039 0.00000 0.00000 0.00000 0.00001 1.91040 A21 1.97951 -0.00000 -0.00000 -0.00001 -0.00002 1.97949 A22 2.00567 -0.00000 0.00000 0.00000 0.00001 2.00568 A23 2.00207 -0.00000 -0.00001 -0.00002 -0.00003 2.00204 A24 2.11730 0.00000 0.00001 0.00002 0.00003 2.11734 A25 2.10861 0.00000 -0.00001 0.00002 0.00002 2.10863 A26 2.03183 -0.00000 0.00001 -0.00001 0.00000 2.03183 A27 2.14731 -0.00000 -0.00001 -0.00004 -0.00004 2.14727 A28 1.94764 0.00000 -0.00000 0.00001 0.00000 1.94765 A29 2.07649 -0.00000 -0.00000 0.00002 0.00002 2.07652 A30 2.10661 0.00000 0.00000 0.00001 0.00001 2.10662 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00001 2.10007 A32 2.08541 0.00000 0.00000 0.00001 0.00001 2.08542 A33 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09759 A34 2.10963 0.00000 0.00000 0.00000 0.00001 2.10964 A35 2.07426 -0.00000 -0.00000 -0.00000 -0.00001 2.07425 A36 2.08177 0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01784 -0.00000 -0.00002 -0.00000 -0.00002 2.01782 A38 2.06517 0.00000 0.00001 -0.00001 -0.00000 2.06516 A39 2.18078 0.00000 0.00001 0.00001 0.00002 2.18080 A40 2.15293 0.00000 0.00002 0.00002 0.00004 2.15297 A41 2.06056 -0.00000 0.00001 -0.00001 -0.00000 2.06056 A42 2.12882 0.00000 0.00001 0.00001 0.00002 2.12884 A43 2.08534 -0.00000 -0.00002 -0.00001 -0.00003 2.08531 A44 2.18386 -0.00000 -0.00000 -0.00001 -0.00002 2.18385 A45 2.03210 -0.00000 -0.00000 0.00000 -0.00000 2.03210 A46 2.12829 -0.00000 -0.00000 0.00000 -0.00000 2.12829 A47 1.93501 -0.00000 0.00001 0.00001 0.00001 1.93502 A48 1.94958 0.00000 0.00001 0.00000 0.00001 1.94959 A49 1.99285 0.00000 0.00000 0.00001 0.00001 1.99286 A50 2.19238 -0.00000 -0.00000 -0.00001 -0.00001 2.19236 A51 2.09789 0.00000 -0.00000 0.00001 0.00001 2.09790 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09990 -0.00000 0.00000 -0.00001 -0.00001 2.09990 A54 2.25113 -0.00000 -0.00000 0.00001 0.00000 2.25114 A55 1.99649 0.00000 0.00000 -0.00000 0.00000 1.99649 A56 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 0.00000 0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 0.00000 0.00000 2.11660 A59 2.08747 0.00000 0.00000 0.00000 0.00001 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00001 -0.00001 2.07911 A61 2.10662 0.00000 0.00000 0.00001 0.00001 2.10663 A62 2.10130 -0.00000 -0.00000 0.00000 0.00000 2.10130 A63 2.07525 -0.00000 0.00000 -0.00001 -0.00001 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00001 2.08711 A65 2.10225 -0.00000 -0.00000 0.00001 0.00001 2.10226 A66 2.09383 -0.00000 0.00000 -0.00002 -0.00002 2.09381 A67 2.10003 -0.00000 -0.00000 -0.00001 -0.00002 2.10001 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00001 0.00001 2.09228 A70 2.08729 0.00000 0.00000 0.00001 0.00001 2.08730 A71 2.09338 -0.00000 -0.00000 -0.00001 -0.00001 2.09337 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 0.00000 -0.00001 -0.00001 2.07834 A75 2.09864 0.00000 0.00000 0.00001 0.00001 2.09865 A76 3.14169 -0.00000 -0.00000 -0.00000 -0.00001 3.14169 A77 3.14165 -0.00000 -0.00001 0.00003 0.00001 3.14167 D1 0.00855 0.00000 0.00002 0.00002 0.00003 0.00859 D2 3.13761 0.00000 -0.00000 -0.00001 -0.00001 3.13760 D3 -0.00894 -0.00000 -0.00001 0.00000 -0.00001 -0.00895 D4 3.13216 -0.00000 -0.00002 0.00008 0.00006 3.13222 D5 -0.89829 -0.00000 0.00000 -0.00002 -0.00001 -0.89830 D6 1.64390 0.00000 0.00003 0.00001 0.00004 1.64394 D7 2.86343 0.00000 0.00003 -0.00001 0.00002 2.86345 D8 -0.00673 0.00000 0.00001 0.00001 0.00001 -0.00672 D9 3.13458 -0.00000 -0.00000 -0.00001 -0.00001 3.13457 D10 0.00549 -0.00000 -0.00000 0.00001 0.00001 0.00550 D11 -3.13145 0.00000 0.00001 -0.00002 -0.00001 -3.13146 D12 -0.00132 0.00000 0.00001 0.00002 0.00003 -0.00130 D13 3.13372 0.00000 -0.00001 -0.00002 -0.00002 3.13370 D14 0.00508 -0.00000 -0.00001 -0.00002 -0.00003 0.00506 D15 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00280 -0.00000 -0.00001 -0.00002 -0.00002 -0.00282 D17 3.13438 -0.00000 -0.00001 0.00001 -0.00001 3.13437 D18 -3.13697 0.00000 0.00001 0.00002 0.00003 -3.13694 D19 0.00020 -0.00000 0.00000 0.00005 0.00005 0.00026 D20 -0.82725 0.00000 0.00002 0.00010 0.00013 -0.82712 D21 -2.98059 0.00000 0.00002 0.00008 0.00010 -2.98048 D22 1.22564 0.00000 0.00003 0.00008 0.00010 1.22574 D23 2.30626 0.00000 0.00001 0.00006 0.00006 2.30632 D24 0.15292 -0.00000 0.00000 0.00004 0.00004 0.15296 D25 -1.92404 0.00000 0.00001 0.00003 0.00004 -1.92400 D26 -0.00560 -0.00000 -0.00002 -0.00003 -0.00005 -0.00564 D27 -3.13539 -0.00000 0.00000 -0.00001 -0.00001 -3.13540 D28 -0.00159 0.00000 0.00001 0.00003 0.00004 -0.00155 D29 -3.13792 0.00000 0.00001 0.00001 0.00002 -3.13790 D30 1.20812 -0.00000 -0.00003 0.00003 0.00000 1.20813 D31 -1.29138 -0.00000 -0.00005 0.00001 -0.00004 -1.29142 D32 -2.59548 -0.00000 -0.00005 0.00000 -0.00005 -2.59553 D33 -2.96602 0.00000 -0.00003 0.00005 0.00002 -2.96600 D34 0.81766 0.00000 -0.00005 0.00002 -0.00002 0.81764 D35 -0.48644 -0.00000 -0.00005 0.00002 -0.00004 -0.48647 D36 -0.86378 0.00000 -0.00002 0.00004 0.00001 -0.86377 D37 2.91990 0.00000 -0.00004 0.00001 -0.00003 2.91987 D38 1.61580 -0.00000 -0.00005 0.00001 -0.00004 1.61576 D39 -0.03982 -0.00000 -0.00000 -0.00006 -0.00007 -0.03989 D40 -2.56006 -0.00000 -0.00000 0.00000 0.00000 -2.56006 D41 2.45082 -0.00000 0.00001 -0.00005 -0.00004 2.45079 D42 -0.06942 -0.00000 0.00002 0.00002 0.00004 -0.06938 D43 0.07410 -0.00000 -0.00002 -0.00000 -0.00002 0.07408 D44 2.66966 -0.00000 -0.00002 -0.00002 -0.00004 2.66962 D45 -2.39757 -0.00000 0.00001 0.00003 0.00003 -2.39754 D46 0.19799 0.00000 0.00001 0.00001 0.00001 0.19800 D47 -2.86953 -0.00000 -0.00004 0.00009 0.00006 -2.86947 D48 0.28716 -0.00000 -0.00003 0.00012 0.00009 0.28725 D49 -0.28050 -0.00000 -0.00004 0.00002 -0.00002 -0.28053 D50 2.87619 -0.00000 -0.00004 0.00005 0.00001 2.87620 D51 2.30017 0.00000 -0.00004 0.00009 0.00005 2.30022 D52 -0.82632 0.00000 -0.00004 0.00011 0.00008 -0.82624 D53 0.06110 0.00000 0.00006 -0.00007 -0.00001 0.06109 D54 3.06597 0.00000 0.00004 -0.00008 -0.00004 3.06593 D55 -2.48526 0.00000 0.00006 -0.00001 0.00005 -2.48520 D56 0.51961 0.00000 0.00004 -0.00001 0.00003 0.51964 D57 1.22824 -0.00000 0.00006 -0.00008 -0.00002 1.22822 D58 -2.05008 0.00000 0.00005 -0.00009 -0.00004 -2.05012 D59 -0.20682 0.00000 0.00002 -0.00001 0.00001 -0.20681 D60 -2.55869 -0.00000 0.00000 -0.00002 -0.00002 -2.55871 D61 2.32186 0.00000 0.00001 0.00007 0.00008 2.32194 D62 -0.03001 0.00000 -0.00000 0.00006 0.00005 -0.02996 D63 3.13387 0.00000 0.00001 0.00001 0.00002 3.13389 D64 -0.21013 -0.00000 0.00001 -0.00000 0.00000 -0.21012 D65 -0.02293 0.00000 0.00001 -0.00002 -0.00001 -0.02294 D66 2.91626 -0.00000 0.00001 -0.00003 -0.00003 2.91623 D67 -2.83404 -0.00000 0.00001 -0.00003 -0.00002 -2.83406 D68 0.50735 -0.00000 0.00002 -0.00001 0.00001 0.50736 D69 0.50583 0.00000 0.00001 -0.00002 -0.00000 0.50583 D70 -2.43596 0.00000 0.00003 0.00000 0.00003 -2.43593 D71 -0.27010 0.00000 -0.00001 0.00002 0.00001 -0.27008 D72 2.65670 -0.00000 -0.00002 -0.00000 -0.00002 2.65668 D73 2.74740 0.00000 -0.00004 -0.00002 -0.00005 2.74734 D74 -0.25193 -0.00000 -0.00002 -0.00001 -0.00003 -0.25196 D75 -0.11178 0.00000 -0.00002 0.00004 0.00002 -0.11176 D76 3.01657 -0.00000 -0.00004 0.00002 -0.00002 3.01655 D77 1.20787 -0.00000 -0.00003 0.00005 0.00002 1.20789 D78 -1.94696 -0.00000 -0.00005 0.00003 -0.00003 -1.94699 D79 -2.72920 0.00000 -0.00002 0.00006 0.00005 -2.72916 D80 0.39915 -0.00000 -0.00004 0.00004 0.00000 0.39915 D81 0.00799 -0.00000 0.00000 -0.00002 -0.00002 0.00797 D82 -3.13933 0.00000 -0.00000 0.00001 0.00000 -3.13932 D83 -3.13306 -0.00000 0.00001 -0.00010 -0.00009 -3.13315 D84 0.00281 -0.00000 0.00001 -0.00008 -0.00007 0.00274 D85 -3.06468 0.00000 0.00018 -0.00066 -0.00048 -3.06516 D86 0.07825 0.00000 0.00019 -0.00066 -0.00047 0.07778 D87 0.08288 -0.00000 0.00019 -0.00069 -0.00050 0.08238 D88 -3.05738 -0.00000 0.00019 -0.00068 -0.00049 -3.05787 D89 -3.13570 0.00000 0.00002 -0.00003 -0.00001 -3.13571 D90 0.01120 0.00000 0.00004 -0.00008 -0.00004 0.01115 D91 0.00456 0.00000 0.00002 -0.00004 -0.00002 0.00454 D92 -3.13172 0.00000 0.00003 -0.00009 -0.00005 -3.13178 D93 3.13675 -0.00000 -0.00002 0.00003 0.00001 3.13676 D94 -0.00378 -0.00000 -0.00001 0.00003 0.00001 -0.00377 D95 -0.00354 -0.00000 -0.00002 0.00003 0.00002 -0.00352 D96 3.13912 -0.00000 -0.00001 0.00003 0.00002 3.13914 D97 -0.00233 -0.00000 -0.00001 0.00002 0.00001 -0.00232 D98 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D99 3.13404 -0.00000 -0.00002 0.00006 0.00004 3.13408 D100 -0.00502 -0.00000 -0.00001 0.00006 0.00004 -0.00498 D101 -0.00098 -0.00000 -0.00000 0.00001 0.00001 -0.00097 D102 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D103 3.13809 -0.00000 -0.00001 0.00002 0.00001 3.13809 D104 -0.00201 -0.00000 -0.00001 0.00001 0.00000 -0.00201 D105 0.00199 -0.00000 0.00001 -0.00002 -0.00001 0.00198 D106 -3.14073 -0.00000 0.00000 -0.00002 -0.00002 -3.14075 D107 -3.14110 -0.00000 0.00000 -0.00001 -0.00001 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00002 -0.00001 -0.00065 D109 0.00030 0.00000 0.00001 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14016 0.00000 0.00001 -0.00000 0.00001 -3.14015 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001446 0.000006 NO RMS Displacement 0.000273 0.000004 NO Predicted change in Energy=-8.619676D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649549 5.299945 7.298057 2 9 0 -1.111979 7.918866 3.843819 3 9 0 3.887988 9.620485 3.884605 4 8 0 3.115893 5.624308 4.903957 5 1 0 3.257175 5.387581 3.965670 6 7 0 5.254042 7.458858 0.949386 7 7 0 4.347718 6.054625 2.457134 8 7 0 4.950348 7.089399 3.081306 9 7 0 2.054768 7.542622 8.479427 10 7 0 -0.391151 9.414494 15.446053 11 6 0 4.553113 6.322097 1.180077 12 6 0 5.482221 7.915817 2.169026 13 6 0 4.939618 7.173917 4.533758 14 6 0 3.540237 6.926876 5.063344 15 6 0 2.419380 8.004986 4.927854 16 6 0 1.063693 7.508180 4.596314 17 6 0 0.116900 8.358376 4.155649 18 6 0 0.344794 9.789770 4.256396 19 6 0 1.632259 10.179257 4.202559 20 6 0 2.658011 9.344001 4.365597 21 6 0 3.076232 7.577585 6.296765 22 6 0 2.297438 6.917424 7.365258 23 6 0 1.011456 5.521734 8.873342 24 6 0 1.324842 6.764755 9.351608 25 6 0 0.953819 7.318431 10.667702 26 6 0 0.291533 6.537860 11.624836 27 6 0 -0.057578 7.072062 12.854756 28 6 0 0.257836 8.405320 13.143986 29 6 0 0.922263 9.194865 12.199315 30 6 0 1.265715 8.649920 10.971130 31 6 0 -0.101702 8.964272 14.419130 32 1 0 4.184246 5.675324 0.397268 33 1 0 6.010631 8.819261 2.436928 34 1 0 0.834932 6.457398 4.724413 35 1 0 -0.487141 10.425539 4.554270 36 1 0 3.703365 8.371851 6.689397 37 1 0 0.448650 4.732442 9.349709 38 1 0 0.048188 5.502055 11.415144 39 1 0 -0.569637 6.464516 13.592242 40 1 0 1.164162 10.226266 12.430070 41 1 0 1.779741 9.252002 10.231565 42 1 0 5.326245 8.148768 4.819756 43 1 0 5.585190 6.391890 4.942425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139702 0.000000 3 F 5.943848 5.281746 0.000000 4 O 2.826144 4.925829 4.195788 0.000000 5 H 3.700938 5.050916 4.280417 0.977949 0.000000 6 N 7.613074 7.008250 3.892844 4.855500 4.168409 7 N 5.593227 5.933513 3.868382 2.772996 1.977349 8 N 5.646097 6.166138 2.860122 2.972167 2.558343 9 N 2.566990 5.626607 5.365687 4.194031 5.144316 10 N 9.353278 11.720423 12.329661 11.738852 12.701398 11 C 6.848734 6.460531 4.316969 4.052135 3.211278 12 C 6.916583 6.803559 2.896667 4.281398 3.817163 13 C 4.688035 6.136187 2.740988 2.421633 2.518796 14 C 3.348962 4.910641 2.960724 1.379186 1.911659 15 C 3.678009 3.695002 2.419714 2.480591 2.911788 16 C 3.538212 2.338474 3.597917 2.802703 3.115448 17 C 4.645185 1.341846 3.985912 4.126628 4.327013 18 C 5.577869 2.406801 3.566667 5.044740 5.286374 19 C 5.778416 3.573360 2.345557 4.841558 5.065237 20 C 5.096147 4.063999 1.349311 3.786239 4.021467 21 C 2.868040 4.865648 3.263572 2.399328 3.203570 22 C 1.743707 5.002753 4.685225 2.898279 3.849508 23 C 1.714023 5.962492 7.068358 4.493906 5.398749 24 C 2.543261 6.132357 6.679299 4.928497 5.885478 25 C 3.989090 7.154958 7.740750 6.384777 7.345126 26 C 4.700815 8.026285 9.074594 7.347231 8.293432 27 C 6.077136 9.111850 10.125490 8.682287 9.635399 28 C 6.764252 9.413083 10.019520 9.154266 10.116535 29 C 6.302514 8.693712 8.838047 8.413271 9.366971 30 C 4.986093 7.548935 7.618211 7.027665 7.980303 31 C 8.197795 10.674770 11.283814 10.585215 11.547709 32 H 7.361147 6.705386 5.273859 4.631871 3.698074 33 H 7.418571 7.315848 2.691345 4.967239 4.657789 34 H 2.937165 2.588783 4.475662 2.434966 2.754534 35 H 6.193991 2.679286 4.498703 6.012982 6.304552 36 H 3.745029 5.611600 3.075716 3.328951 4.064929 37 H 2.444073 6.550090 8.098727 5.260639 6.107774 38 H 4.422173 8.031932 9.402901 7.198703 8.112051 39 H 6.774790 9.871221 11.138617 9.474986 10.415141 40 H 7.130343 9.177615 8.989503 9.034912 9.971942 41 H 4.923532 7.137407 6.698088 6.582466 7.508528 42 H 5.270282 6.515830 2.260318 3.356434 3.554528 43 H 4.714936 6.956339 3.797802 2.586134 2.717046 6 7 8 9 10 6 N 0.000000 7 N 2.250911 0.000000 8 N 2.184905 1.350374 0.000000 9 N 8.181924 6.613604 6.142435 0.000000 10 N 15.679479 14.228760 13.668382 7.617106 0.000000 11 C 1.355266 1.320835 2.088353 7.811013 15.411902 12 C 1.322270 2.198667 1.340936 7.190818 14.595272 13 C 3.609401 2.432186 1.454949 4.901694 12.349715 14 C 4.488294 2.864468 2.437889 3.775630 11.377376 15 C 4.915462 3.691457 3.264023 3.600054 10.978083 16 C 5.555316 4.180160 4.192460 4.007740 11.111590 17 C 6.122049 5.108037 5.111433 4.807894 11.351067 18 C 6.361617 5.762990 5.466624 5.080126 11.220110 19 C 5.576828 5.237635 4.670562 5.042019 11.449682 20 C 4.686537 4.161410 3.462289 4.531276 11.492557 21 C 5.775068 4.321903 3.753640 2.410109 9.955222 22 C 7.085060 5.388669 5.041801 1.300436 8.874858 23 C 9.194621 7.251368 7.177752 2.308172 7.766686 24 C 9.301490 7.561470 7.250268 1.377886 6.863527 25 C 10.628137 8.973806 8.577769 2.459858 5.388419 26 C 11.808470 10.036579 9.746829 3.743281 4.831436 27 C 13.042267 11.338093 10.981801 4.881284 3.509000 28 C 13.212348 11.681683 11.180736 5.072606 2.595983 29 C 12.179447 10.793745 10.188059 4.224931 3.509216 30 C 10.851761 9.419258 8.846529 2.838538 4.832672 31 C 14.573409 13.090176 12.553271 6.477000 1.158038 32 H 2.151812 2.100867 3.128990 8.564040 16.167300 33 H 2.153115 3.226283 2.128813 7.334197 14.511183 34 H 5.897650 4.200291 4.476146 4.094611 11.189337 35 H 7.399835 6.846805 6.547194 5.493575 10.939030 36 H 6.015470 4.867934 4.027155 2.570933 9.722715 37 H 10.054380 8.028604 8.069288 3.351734 7.732547 38 H 11.851670 9.951745 9.798148 4.099843 5.634573 39 H 13.955133 12.179450 11.888671 5.847281 3.488674 40 H 12.497670 11.269297 10.562885 4.858261 3.489144 41 H 10.071989 8.789738 8.115159 2.463251 5.650669 42 H 3.932041 3.305289 2.070211 4.946025 12.132966 43 H 4.146376 2.796740 2.086458 5.128201 12.457086 11 12 13 14 15 11 C 0.000000 12 C 2.093132 0.000000 13 C 3.481689 2.537083 0.000000 14 C 4.058502 3.623035 1.516495 0.000000 15 C 4.629338 4.123115 2.682832 1.561090 0.000000 16 C 5.025289 5.057795 3.890815 2.586368 1.481426 17 C 5.716682 5.738397 4.980414 3.819993 2.454099 18 C 6.260866 5.853373 5.294528 4.365568 2.817839 19 C 5.704776 4.907202 4.481114 3.867727 2.423441 20 C 4.782348 3.852375 3.153295 2.666021 1.471747 21 C 5.471556 4.789719 2.596795 1.469710 1.577354 22 C 6.610518 6.175796 3.881275 2.615998 2.671816 23 C 8.507070 8.406380 6.082117 4.783852 4.869873 24 C 8.797250 8.378438 6.037027 4.829437 4.722900 25 C 10.196207 9.648357 7.316608 6.184796 5.963647 26 C 11.282758 10.874482 8.502509 7.332025 7.178424 27 C 12.574540 12.065907 9.706768 8.583207 8.357119 28 C 12.881163 12.164850 9.877827 8.846283 8.505138 29 C 11.952384 11.092154 8.887302 7.932190 7.518731 30 C 10.587278 9.787485 7.557506 6.560813 6.186119 31 C 14.280088 13.503499 11.240145 10.244287 9.867137 32 H 1.080356 3.137463 4.463958 4.873746 5.391502 33 H 3.152755 1.080371 2.872442 4.072104 4.445766 34 H 5.138628 5.500389 4.171114 2.766579 2.224161 35 H 7.323085 6.900825 6.326388 5.359065 3.800856 36 H 5.939375 4.879145 2.758650 2.181425 2.210485 37 H 9.279898 9.329144 7.023032 5.722445 5.843469 38 H 11.212646 10.992983 8.606665 7.387143 7.346574 39 H 13.428503 13.008502 10.625971 9.478762 9.294024 40 H 12.381028 11.369821 9.269446 8.414294 7.924197 41 H 9.909862 8.972083 6.838732 5.934312 5.485757 42 H 4.145084 2.665514 1.087019 2.177655 2.912426 43 H 3.901963 3.166180 1.093315 2.117230 3.553118 16 17 18 19 20 16 C 0.000000 17 C 1.346639 0.000000 18 C 2.416199 1.452919 0.000000 19 C 2.759160 2.369413 1.346166 0.000000 20 C 2.442401 2.733639 2.358306 1.332817 0.000000 21 C 2.635652 3.735192 4.064188 3.638606 2.650386 22 C 3.088392 4.139164 4.661353 4.591806 3.875082 23 C 4.716106 5.577042 6.322718 6.625264 6.135196 24 C 4.820134 5.567472 6.006030 6.185955 5.769762 25 C 6.075346 6.647463 6.898063 7.102301 6.835476 26 C 7.137077 7.689834 8.054295 8.375412 8.134569 27 C 8.345616 8.795426 9.026607 9.347231 9.197932 28 C 8.632321 8.989565 8.995195 9.218732 9.148884 29 C 7.789129 8.127047 7.986072 8.088339 8.025098 30 C 6.479402 6.917771 6.872773 6.948869 6.786258 31 C 9.998302 10.283673 10.205977 10.433654 10.432341 32 H 5.543393 6.153658 6.823704 6.424819 5.615712 33 H 5.554645 6.156499 6.029433 4.912961 3.903226 34 H 1.082997 2.110162 3.400585 3.841913 3.432906 35 H 3.304216 2.190189 1.088599 2.162455 3.331262 36 H 3.477757 4.391218 4.382920 3.706827 2.727249 37 H 5.538751 6.343163 7.178384 7.586955 7.140667 38 H 7.179988 7.801511 8.349860 8.741103 8.442029 39 H 9.202375 9.649214 9.952463 10.335076 10.190198 40 H 8.292515 8.547035 8.226229 8.240950 8.248982 41 H 5.942195 6.362418 6.168542 6.101677 5.932065 42 H 4.316206 5.255688 5.274952 4.260206 2.958769 43 H 4.670100 5.864152 6.283150 5.524239 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.889546 2.424049 0.000000 24 C 3.613880 2.216943 1.368229 0.000000 25 C 4.865891 3.587793 2.539916 1.475235 0.000000 26 C 6.101141 4.723530 3.020186 2.507344 1.401435 27 C 7.285847 5.975332 4.404317 3.778566 2.422153 28 C 7.450701 6.306149 5.207822 4.267562 2.792436 29 C 6.488087 5.517785 4.956001 3.765228 2.422362 30 C 5.126164 4.131381 3.775038 2.485999 1.400789 31 C 8.831477 7.726743 6.621627 5.705495 4.230381 32 H 6.296853 7.325008 9.051741 9.462730 10.891156 33 H 5.005077 6.457029 8.791635 8.601768 9.775964 34 H 2.958130 3.053622 4.256787 4.663198 6.006513 35 H 4.883110 5.287949 6.704288 6.300720 7.007463 36 H 1.085503 2.132787 4.487667 3.915035 4.949405 37 H 4.931480 3.482845 1.080120 2.213146 2.946123 38 H 6.298784 4.843962 2.718278 2.735405 2.162882 39 H 8.231359 6.870267 5.065245 4.654263 3.406321 40 H 6.949025 6.155085 5.899683 4.635170 3.406712 41 H 4.468469 3.732824 4.043504 2.677247 2.147337 42 H 2.751430 4.143606 6.476903 6.201968 7.348881 43 H 3.087876 4.117720 6.093301 6.142515 7.422054 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.407563 1.400256 0.000000 29 C 2.790614 2.428165 1.399017 0.000000 30 C 2.416022 2.790840 2.407687 1.386854 0.000000 31 C 3.721583 2.455539 1.437945 2.455454 3.722546 32 H 11.914507 13.233781 13.614272 12.740331 11.365413 33 H 11.060313 12.182241 12.161706 11.015296 9.766038 34 H 6.922254 8.202247 8.661215 7.960874 6.634320 35 H 8.106374 8.962611 8.855479 7.870686 6.884869 36 H 6.273969 7.337969 7.316728 6.226642 4.934845 37 H 2.908681 4.244460 5.284220 5.315805 4.317782 38 H 1.084472 2.132742 3.385527 3.875020 3.404200 39 H 2.148878 1.084068 2.156934 3.408933 3.874886 40 H 3.874819 3.409107 2.155678 1.084228 2.150275 41 H 3.394486 3.874146 3.393415 2.147225 1.083366 42 H 8.616988 9.731704 9.749226 8.657209 7.387723 43 H 8.526356 9.742096 9.984999 9.069841 7.752538 31 32 33 34 35 31 C 0.000000 32 H 15.026615 0.000000 33 H 13.451944 4.168962 0.000000 34 H 10.057297 5.527543 6.131789 0.000000 35 H 9.979946 7.852839 7.020278 4.186045 0.000000 36 H 8.635871 6.862463 4.858718 3.969157 5.131934 37 H 6.626484 9.746277 9.768534 4.951570 7.502220 38 H 4.586212 11.769903 11.276655 6.804229 8.461612 39 H 2.674226 14.047404 13.163805 8.978377 9.868204 40 H 2.674211 13.214398 11.195124 8.584282 8.049518 41 H 4.599817 10.737210 8.879417 6.247495 6.224759 42 H 11.057831 5.194275 2.568231 4.800179 6.248970 43 H 11.347503 4.809840 3.514348 4.755709 7.300287 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.627876 2.240245 0.000000 39 H 8.339409 4.694259 2.459226 0.000000 40 H 6.545359 6.338981 4.959197 4.302031 0.000000 41 H 4.125766 4.793318 4.296654 4.958206 2.482247 42 H 2.485772 7.482159 8.852239 10.703020 8.919406 43 H 3.242441 6.968642 8.564245 10.616332 9.503302 41 42 43 41 H 0.000000 42 H 6.563726 0.000000 43 H 7.115946 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278205 0.0637797 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4407200569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000235 -0.000139 0.000086 Rot= 1.000000 0.000003 -0.000001 -0.000009 Ang= 0.00 deg. B after Tr= 0.000365 -0.000252 0.000160 Rot= 1.000000 0.000005 -0.000002 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1787 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2319 9. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001699 -0.000000044 0.000000659 2 9 -0.000003949 -0.000000869 -0.000001381 3 9 -0.000003269 0.000002038 0.000001543 4 8 0.000002713 0.000002429 -0.000010518 5 1 -0.000001543 0.000004106 0.000005900 6 7 -0.000001013 0.000000052 -0.000000732 7 7 0.000004598 0.000003400 -0.000005314 8 7 -0.000003181 0.000004417 -0.000003096 9 7 -0.000001154 -0.000000773 -0.000002056 10 7 -0.000002014 -0.000002444 0.000002201 11 6 -0.000005998 -0.000005063 -0.000001878 12 6 0.000004576 0.000004931 0.000007849 13 6 -0.000000673 0.000000764 0.000005951 14 6 -0.000001141 -0.000003060 -0.000000567 15 6 0.000003724 -0.000001405 -0.000003520 16 6 -0.000004741 0.000005514 -0.000000199 17 6 0.000009214 0.000001074 0.000002831 18 6 -0.000002848 -0.000000390 0.000002583 19 6 -0.000003576 0.000008330 -0.000002379 20 6 0.000006731 -0.000005825 0.000002897 21 6 0.000001822 0.000002451 0.000001000 22 6 0.000003028 -0.000000946 -0.000001979 23 6 -0.000000153 -0.000002473 -0.000000770 24 6 -0.000000423 -0.000000902 -0.000000340 25 6 -0.000000900 0.000000267 0.000002558 26 6 -0.000001146 -0.000005245 -0.000001328 27 6 -0.000000411 0.000000146 0.000004066 28 6 -0.000000681 -0.000005838 -0.000003610 29 6 -0.000000637 0.000001428 0.000002241 30 6 -0.000000300 -0.000003079 -0.000000365 31 6 0.000001516 -0.000004012 -0.000000642 32 1 0.000000818 0.000003047 -0.000001052 33 1 -0.000000260 0.000002568 0.000002804 34 1 0.000001260 0.000001361 -0.000001277 35 1 0.000002041 0.000000669 0.000000770 36 1 -0.000000412 0.000000256 0.000000074 37 1 -0.000000536 -0.000000909 -0.000001983 38 1 -0.000000032 -0.000000814 -0.000000622 39 1 -0.000000816 -0.000003763 -0.000002038 40 1 0.000000184 -0.000003317 0.000000083 41 1 -0.000000061 -0.000000521 0.000001323 42 1 0.000000171 0.000000948 0.000001153 43 1 0.000001170 0.000001497 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010518 RMS 0.000003019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007435 RMS 0.000001664 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 1.08D-09 DEPred=-8.62D-10 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.06D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00017 0.00056 0.00162 0.00268 0.00314 Eigenvalues --- 0.00680 0.00919 0.01111 0.01501 0.01662 Eigenvalues --- 0.01708 0.01746 0.01830 0.01921 0.01961 Eigenvalues --- 0.01992 0.02069 0.02106 0.02117 0.02154 Eigenvalues --- 0.02172 0.02191 0.02200 0.02209 0.02301 Eigenvalues --- 0.02428 0.02452 0.02602 0.02741 0.03140 Eigenvalues --- 0.03319 0.03504 0.03684 0.04789 0.04878 Eigenvalues --- 0.05242 0.05533 0.05812 0.06209 0.06743 Eigenvalues --- 0.07115 0.07748 0.08483 0.09360 0.10929 Eigenvalues --- 0.11098 0.11883 0.12787 0.13568 0.14669 Eigenvalues --- 0.14967 0.15066 0.15759 0.15902 0.15955 Eigenvalues --- 0.16028 0.16913 0.17356 0.17989 0.20098 Eigenvalues --- 0.20355 0.21520 0.21977 0.22520 0.22615 Eigenvalues --- 0.22950 0.23348 0.23876 0.24147 0.24284 Eigenvalues --- 0.24761 0.25892 0.26609 0.27155 0.27666 Eigenvalues --- 0.28268 0.29297 0.30146 0.30571 0.31371 Eigenvalues --- 0.32324 0.33042 0.34103 0.34306 0.34437 Eigenvalues --- 0.34797 0.34888 0.35115 0.35247 0.35427 Eigenvalues --- 0.35467 0.35515 0.35711 0.35785 0.35909 Eigenvalues --- 0.36215 0.36480 0.37391 0.39076 0.41468 Eigenvalues --- 0.42344 0.42670 0.42954 0.45237 0.45940 Eigenvalues --- 0.46131 0.46757 0.48097 0.48243 0.48907 Eigenvalues --- 0.50094 0.50501 0.51657 0.51970 0.52848 Eigenvalues --- 0.53486 0.55498 0.56352 0.59748 0.60364 Eigenvalues --- 0.62538 0.65598 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.86378979D-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=T Rises=F RFO-DIIS coefs: -1.00509 2.00509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066231 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00001 0.00002 3.29514 R2 3.23903 0.00000 0.00000 0.00008 0.00008 3.23911 R3 2.53572 0.00000 0.00002 -0.00008 -0.00006 2.53566 R4 2.54983 -0.00000 -0.00001 0.00002 0.00001 2.54984 R5 1.84805 -0.00001 -0.00005 0.00002 -0.00002 1.84803 R6 2.60628 -0.00000 -0.00003 0.00004 0.00001 2.60630 R7 2.56108 0.00000 0.00003 -0.00002 0.00001 2.56109 R8 2.49873 0.00001 0.00003 -0.00005 -0.00002 2.49871 R9 2.55184 0.00000 0.00001 -0.00002 -0.00001 2.55182 R10 2.49602 -0.00000 -0.00002 0.00001 -0.00001 2.49601 R11 2.53400 -0.00000 -0.00003 0.00006 0.00004 2.53404 R12 2.74945 0.00000 0.00001 -0.00003 -0.00002 2.74943 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00001 -0.00003 -0.00002 2.60381 R15 2.18837 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00001 -0.00001 2.04157 R17 2.04160 0.00000 0.00000 0.00002 0.00003 2.04163 R18 2.86576 -0.00000 -0.00003 0.00000 -0.00002 2.86574 R19 2.05417 0.00000 -0.00000 0.00001 0.00001 2.05418 R20 2.06607 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95003 -0.00000 0.00000 -0.00013 -0.00013 2.94990 R22 2.77735 -0.00000 -0.00001 -0.00000 -0.00001 2.77734 R23 2.79949 -0.00000 -0.00001 0.00010 0.00009 2.79958 R24 2.78120 -0.00000 -0.00002 0.00010 0.00008 2.78128 R25 2.98077 0.00000 0.00003 -0.00004 -0.00000 2.98076 R26 2.54478 -0.00001 -0.00002 -0.00001 -0.00003 2.54475 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00003 0.00008 0.00005 2.74567 R29 2.54389 0.00000 0.00003 -0.00011 -0.00008 2.54380 R30 2.05715 -0.00000 -0.00001 -0.00002 -0.00003 2.05712 R31 2.51866 0.00001 0.00005 -0.00004 0.00001 2.51867 R32 2.79271 0.00000 -0.00001 0.00002 0.00001 2.79272 R33 2.05130 -0.00000 -0.00000 0.00001 0.00001 2.05131 R34 2.58558 0.00000 0.00000 0.00000 0.00001 2.58559 R35 2.04113 -0.00000 -0.00000 0.00001 0.00001 2.04114 R36 2.78779 0.00000 0.00002 0.00001 0.00003 2.78782 R37 2.64833 0.00000 0.00000 -0.00002 -0.00002 2.64831 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00001 2.64710 R39 2.61845 0.00000 0.00002 0.00002 0.00004 2.61848 R40 2.04935 -0.00000 -0.00001 0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00001 -0.00001 -0.00002 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00001 0.00004 0.00004 2.64380 R44 2.71732 0.00000 0.00001 0.00005 0.00006 2.71738 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00001 0.00000 -0.00001 2.04889 R47 2.04726 0.00000 0.00000 0.00002 0.00002 2.04729 A1 1.55367 0.00000 0.00001 -0.00004 -0.00003 1.55364 A2 1.87030 -0.00000 0.00001 -0.00004 -0.00003 1.87027 A3 1.79478 0.00000 0.00003 -0.00006 -0.00003 1.79474 A4 1.79500 0.00000 0.00002 -0.00004 -0.00002 1.79498 A5 1.91220 0.00000 0.00002 -0.00003 -0.00001 1.91219 A6 2.09746 0.00000 0.00001 0.00003 0.00004 2.09750 A7 2.27351 -0.00000 -0.00003 -0.00001 -0.00003 2.27347 A8 1.94955 0.00000 0.00001 -0.00005 -0.00004 1.94952 A9 1.99858 -0.00001 -0.00004 0.00008 0.00004 1.99862 A10 2.15963 0.00000 0.00000 -0.00005 -0.00004 2.15959 A11 2.12497 0.00000 0.00003 -0.00003 0.00000 2.12498 A12 1.92420 -0.00000 -0.00003 0.00005 0.00002 1.92422 A13 2.21695 0.00000 0.00005 -0.00001 0.00005 2.21700 A14 2.14203 -0.00000 -0.00002 -0.00005 -0.00007 2.14196 A15 1.92406 -0.00000 -0.00005 -0.00004 -0.00009 1.92396 A16 1.88822 0.00000 0.00000 -0.00002 -0.00001 1.88821 A17 1.90418 0.00000 0.00001 -0.00001 0.00000 1.90418 A18 1.96321 0.00000 -0.00001 -0.00006 -0.00007 1.96314 A19 1.87320 0.00000 0.00006 0.00008 0.00014 1.87334 A20 1.91040 -0.00000 -0.00001 0.00006 0.00004 1.91044 A21 1.97949 0.00000 0.00003 -0.00010 -0.00007 1.97942 A22 2.00568 -0.00000 -0.00002 0.00016 0.00014 2.00582 A23 2.00204 0.00000 0.00007 -0.00000 0.00006 2.00210 A24 2.11734 -0.00000 -0.00007 -0.00003 -0.00010 2.11724 A25 2.10863 -0.00000 -0.00004 0.00003 -0.00001 2.10862 A26 2.03183 0.00000 -0.00000 0.00011 0.00011 2.03194 A27 2.14727 0.00000 0.00009 0.00001 0.00010 2.14736 A28 1.94765 -0.00000 -0.00001 -0.00005 -0.00006 1.94759 A29 2.07652 0.00000 -0.00004 -0.00003 -0.00007 2.07644 A30 2.10662 -0.00000 -0.00003 -0.00001 -0.00004 2.10659 A31 2.10007 0.00000 0.00001 0.00004 0.00005 2.10012 A32 2.08542 -0.00000 -0.00002 -0.00004 -0.00006 2.08536 A33 2.09759 -0.00000 0.00001 0.00001 0.00002 2.09760 A34 2.10964 -0.00000 -0.00001 0.00002 0.00001 2.10965 A35 2.07425 0.00000 0.00002 0.00002 0.00004 2.07428 A36 2.08177 0.00000 0.00000 -0.00003 -0.00003 2.08173 A37 2.01782 0.00000 0.00004 -0.00010 -0.00006 2.01776 A38 2.06516 0.00000 0.00000 0.00001 0.00002 2.06518 A39 2.18080 -0.00000 -0.00003 0.00008 0.00004 2.18084 A40 2.15297 -0.00000 -0.00008 0.00019 0.00011 2.15308 A41 2.06056 0.00000 0.00000 0.00005 0.00005 2.06060 A42 2.12884 -0.00000 -0.00005 0.00004 -0.00001 2.12884 A43 2.08531 0.00000 0.00005 -0.00012 -0.00006 2.08525 A44 2.18385 0.00000 0.00003 -0.00006 -0.00003 2.18382 A45 2.03210 0.00000 0.00000 0.00004 0.00005 2.03215 A46 2.12829 0.00000 0.00001 0.00001 0.00002 2.12830 A47 1.93502 0.00000 -0.00003 0.00006 0.00003 1.93505 A48 1.94959 -0.00000 -0.00001 -0.00001 -0.00002 1.94957 A49 1.99286 -0.00000 -0.00001 0.00006 0.00004 1.99290 A50 2.19236 0.00001 0.00003 -0.00000 0.00002 2.19239 A51 2.09790 -0.00000 -0.00001 -0.00005 -0.00007 2.09783 A52 1.93215 -0.00000 -0.00001 -0.00002 -0.00002 1.93213 A53 2.09990 -0.00000 0.00001 0.00009 0.00011 2.10000 A54 2.25114 0.00000 -0.00001 -0.00007 -0.00008 2.25105 A55 1.99649 -0.00000 -0.00000 0.00005 0.00004 1.99653 A56 2.07837 -0.00000 0.00000 0.00001 0.00001 2.07837 A57 2.20832 0.00000 -0.00000 -0.00005 -0.00005 2.20827 A58 2.11660 0.00000 -0.00000 -0.00003 -0.00003 2.11657 A59 2.08747 -0.00000 -0.00001 -0.00003 -0.00005 2.08743 A60 2.07911 0.00000 0.00002 0.00006 0.00008 2.07919 A61 2.10663 -0.00000 -0.00001 -0.00002 -0.00003 2.10659 A62 2.10130 0.00000 -0.00000 -0.00013 -0.00013 2.10117 A63 2.07525 0.00000 0.00002 0.00014 0.00016 2.07541 A64 2.08711 -0.00000 -0.00001 -0.00002 -0.00003 2.08708 A65 2.10226 -0.00000 -0.00002 0.00004 0.00002 2.10228 A66 2.09381 0.00000 0.00003 -0.00003 0.00001 2.09382 A67 2.10001 0.00000 0.00003 0.00001 0.00005 2.10006 A68 2.09089 -0.00000 -0.00000 -0.00000 -0.00001 2.09089 A69 2.09228 -0.00000 -0.00003 -0.00001 -0.00004 2.09224 A70 2.08730 -0.00000 -0.00002 0.00001 -0.00001 2.08729 A71 2.09337 0.00000 0.00003 -0.00004 -0.00001 2.09335 A72 2.10252 -0.00000 -0.00000 0.00003 0.00003 2.10255 A73 2.10620 0.00000 0.00000 -0.00005 -0.00005 2.10615 A74 2.07834 0.00000 0.00002 -0.00001 0.00001 2.07835 A75 2.09865 -0.00000 -0.00002 0.00006 0.00004 2.09869 A76 3.14169 0.00000 0.00001 -0.00006 -0.00005 3.14164 A77 3.14167 -0.00000 -0.00003 -0.00011 -0.00014 3.14152 D1 0.00859 -0.00000 -0.00006 0.00012 0.00006 0.00864 D2 3.13760 0.00000 0.00002 -0.00010 -0.00008 3.13752 D3 -0.00895 0.00000 0.00002 -0.00008 -0.00006 -0.00901 D4 3.13222 -0.00000 -0.00012 -0.00010 -0.00022 3.13200 D5 -0.89830 -0.00000 0.00003 -0.00063 -0.00060 -0.89890 D6 1.64394 -0.00000 -0.00007 -0.00061 -0.00068 1.64326 D7 2.86345 0.00000 -0.00004 -0.00054 -0.00058 2.86287 D8 -0.00672 -0.00000 -0.00003 0.00003 0.00000 -0.00671 D9 3.13457 0.00000 0.00002 0.00001 0.00003 3.13461 D10 0.00550 -0.00000 -0.00001 -0.00004 -0.00005 0.00544 D11 -3.13146 0.00000 0.00003 0.00022 0.00025 -3.13122 D12 -0.00130 -0.00000 -0.00006 -0.00001 -0.00007 -0.00137 D13 3.13370 -0.00000 0.00004 -0.00026 -0.00022 3.13348 D14 0.00506 0.00000 0.00005 -0.00001 0.00004 0.00510 D15 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D16 -0.00282 0.00000 0.00005 0.00003 0.00008 -0.00274 D17 3.13437 -0.00000 0.00001 -0.00021 -0.00020 3.13417 D18 -3.13694 0.00000 -0.00007 0.00031 0.00024 -3.13670 D19 0.00026 -0.00000 -0.00011 0.00007 -0.00004 0.00022 D20 -0.82712 -0.00000 -0.00025 0.00036 0.00011 -0.82701 D21 -2.98048 -0.00000 -0.00021 0.00048 0.00027 -2.98021 D22 1.22574 -0.00000 -0.00020 0.00043 0.00022 1.22596 D23 2.30632 -0.00000 -0.00012 0.00006 -0.00007 2.30625 D24 0.15296 0.00000 -0.00008 0.00018 0.00009 0.15305 D25 -1.92400 0.00000 -0.00008 0.00012 0.00005 -1.92396 D26 -0.00564 0.00000 0.00009 -0.00013 -0.00003 -0.00568 D27 -3.13540 -0.00000 0.00001 0.00008 0.00009 -3.13531 D28 -0.00155 -0.00000 -0.00008 0.00007 -0.00002 -0.00156 D29 -3.13790 -0.00000 -0.00004 -0.00010 -0.00014 -3.13804 D30 1.20813 -0.00000 -0.00000 -0.00008 -0.00008 1.20804 D31 -1.29142 0.00000 0.00008 -0.00017 -0.00009 -1.29151 D32 -2.59553 0.00000 0.00011 -0.00019 -0.00008 -2.59561 D33 -2.96600 -0.00000 -0.00004 -0.00018 -0.00022 -2.96622 D34 0.81764 -0.00000 0.00004 -0.00027 -0.00023 0.81741 D35 -0.48647 0.00000 0.00007 -0.00029 -0.00021 -0.48669 D36 -0.86377 -0.00000 -0.00003 -0.00009 -0.00011 -0.86389 D37 2.91987 0.00000 0.00006 -0.00018 -0.00012 2.91974 D38 1.61576 0.00000 0.00009 -0.00020 -0.00011 1.61565 D39 -0.03989 0.00000 0.00014 0.00003 0.00017 -0.03972 D40 -2.56006 0.00000 -0.00000 -0.00006 -0.00006 -2.56012 D41 2.45079 0.00000 0.00007 0.00004 0.00011 2.45090 D42 -0.06938 0.00000 -0.00007 -0.00005 -0.00012 -0.06950 D43 0.07408 0.00000 0.00004 -0.00018 -0.00014 0.07393 D44 2.66962 0.00000 0.00008 -0.00022 -0.00014 2.66948 D45 -2.39754 -0.00000 -0.00007 -0.00003 -0.00010 -2.39764 D46 0.19800 0.00000 -0.00003 -0.00007 -0.00010 0.19791 D47 -2.86947 -0.00000 -0.00012 -0.00023 -0.00034 -2.86982 D48 0.28725 -0.00000 -0.00018 -0.00023 -0.00041 0.28684 D49 -0.28053 -0.00000 0.00004 -0.00014 -0.00009 -0.28062 D50 2.87620 -0.00000 -0.00002 -0.00014 -0.00016 2.87604 D51 2.30022 -0.00000 -0.00009 -0.00029 -0.00039 2.29983 D52 -0.82624 -0.00000 -0.00015 -0.00030 -0.00045 -0.82669 D53 0.06109 0.00000 0.00003 0.00042 0.00044 0.06153 D54 3.06593 -0.00000 0.00008 0.00019 0.00027 3.06620 D55 -2.48520 0.00000 -0.00011 0.00028 0.00017 -2.48503 D56 0.51964 -0.00000 -0.00006 0.00006 -0.00000 0.51964 D57 1.22822 0.00000 0.00003 0.00045 0.00048 1.22870 D58 -2.05012 -0.00000 0.00008 0.00023 0.00031 -2.04981 D59 -0.20681 -0.00000 -0.00002 0.00026 0.00024 -0.20657 D60 -2.55871 -0.00000 0.00003 0.00019 0.00022 -2.55849 D61 2.32194 -0.00000 -0.00016 0.00007 -0.00009 2.32185 D62 -0.02996 -0.00000 -0.00011 -0.00000 -0.00011 -0.03007 D63 3.13389 -0.00000 -0.00005 0.00000 -0.00004 3.13385 D64 -0.21012 -0.00000 -0.00001 0.00004 0.00003 -0.21009 D65 -0.02294 -0.00000 0.00002 0.00000 0.00002 -0.02292 D66 2.91623 -0.00000 0.00005 0.00004 0.00009 2.91633 D67 -2.83406 0.00000 0.00004 0.00013 0.00017 -2.83388 D68 0.50736 0.00000 -0.00002 0.00018 0.00015 0.50752 D69 0.50583 0.00000 0.00001 0.00010 0.00010 0.50593 D70 -2.43593 0.00000 -0.00006 0.00014 0.00008 -2.43585 D71 -0.27008 -0.00000 -0.00003 -0.00017 -0.00019 -0.27028 D72 2.65668 0.00000 0.00005 -0.00022 -0.00018 2.65650 D73 2.74734 0.00000 0.00011 -0.00015 -0.00004 2.74730 D74 -0.25196 0.00000 0.00005 0.00008 0.00013 -0.25183 D75 -0.11176 0.00000 -0.00005 -0.00011 -0.00016 -0.11192 D76 3.01655 0.00000 0.00004 -0.00034 -0.00030 3.01625 D77 1.20789 -0.00000 -0.00003 -0.00019 -0.00023 1.20766 D78 -1.94699 0.00000 0.00006 -0.00042 -0.00037 -1.94736 D79 -2.72916 -0.00000 -0.00009 -0.00009 -0.00018 -2.72934 D80 0.39915 -0.00000 -0.00000 -0.00032 -0.00032 0.39883 D81 0.00797 0.00000 0.00003 0.00002 0.00006 0.00803 D82 -3.13932 0.00000 -0.00001 0.00021 0.00020 -3.13913 D83 -3.13315 0.00000 0.00018 0.00005 0.00023 -3.13292 D84 0.00274 0.00000 0.00014 0.00023 0.00037 0.00311 D85 -3.06516 0.00000 0.00096 0.00020 0.00116 -3.06400 D86 0.07778 0.00000 0.00094 0.00014 0.00108 0.07886 D87 0.08238 0.00000 0.00100 0.00001 0.00102 0.08340 D88 -3.05787 -0.00000 0.00099 -0.00005 0.00094 -3.05693 D89 -3.13571 -0.00000 0.00003 -0.00010 -0.00007 -3.13579 D90 0.01115 -0.00000 0.00009 0.00008 0.00017 0.01132 D91 0.00454 0.00000 0.00005 -0.00004 0.00000 0.00454 D92 -3.13178 0.00000 0.00011 0.00014 0.00024 -3.13153 D93 3.13676 -0.00000 -0.00002 -0.00003 -0.00005 3.13671 D94 -0.00377 -0.00000 -0.00002 0.00013 0.00010 -0.00366 D95 -0.00352 -0.00000 -0.00003 -0.00009 -0.00013 -0.00365 D96 3.13914 -0.00000 -0.00004 0.00007 0.00003 3.13917 D97 -0.00232 0.00000 -0.00002 0.00012 0.00010 -0.00222 D98 -3.14137 -0.00000 -0.00002 0.00013 0.00011 -3.14126 D99 3.13408 0.00000 -0.00008 -0.00006 -0.00014 3.13394 D100 -0.00498 -0.00000 -0.00008 -0.00005 -0.00013 -0.00511 D101 -0.00097 -0.00000 -0.00001 -0.00007 -0.00008 -0.00105 D102 -3.14108 -0.00000 -0.00000 -0.00010 -0.00010 -3.14118 D103 3.13809 0.00000 -0.00001 -0.00008 -0.00009 3.13800 D104 -0.00201 0.00000 -0.00000 -0.00011 -0.00011 -0.00212 D105 0.00198 0.00000 0.00003 -0.00007 -0.00004 0.00194 D106 -3.14075 0.00000 0.00004 -0.00003 0.00000 -3.14075 D107 -3.14110 0.00000 0.00002 -0.00004 -0.00002 -3.14113 D108 -0.00065 0.00000 0.00003 -0.00000 0.00002 -0.00062 D109 0.00030 0.00000 -0.00000 0.00015 0.00015 0.00044 D110 3.14081 0.00000 0.00001 -0.00001 -0.00001 3.14080 D111 -3.14015 -0.00000 -0.00001 0.00011 0.00010 -3.14005 D112 0.00036 -0.00000 -0.00000 -0.00005 -0.00006 0.00031 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003894 0.000006 NO RMS Displacement 0.000662 0.000004 NO Predicted change in Energy=-2.445916D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648802 5.300180 7.297714 2 9 0 -1.111877 7.919318 3.843570 3 9 0 3.888194 9.620470 3.884251 4 8 0 3.116004 5.624237 4.904005 5 1 0 3.256959 5.387696 3.965635 6 7 0 5.254118 7.458531 0.949636 7 7 0 4.347883 6.054320 2.457500 8 7 0 4.950511 7.089128 3.081601 9 7 0 2.054460 7.542726 8.479278 10 7 0 -0.390607 9.414122 15.446317 11 6 0 4.553199 6.321779 1.180432 12 6 0 5.482379 7.915496 2.169246 13 6 0 4.939668 7.173881 4.534028 14 6 0 3.540223 6.926851 5.063410 15 6 0 2.419522 8.004986 4.927619 16 6 0 1.063734 7.508369 4.595998 17 6 0 0.116997 8.358686 4.155489 18 6 0 0.345049 9.790068 4.256444 19 6 0 1.632524 10.179352 4.202485 20 6 0 2.658266 9.344059 4.365433 21 6 0 3.076031 7.577641 6.296710 22 6 0 2.296983 6.917544 7.365065 23 6 0 1.010679 5.522017 8.873025 24 6 0 1.324369 6.764935 9.351371 25 6 0 0.953600 7.318492 10.667603 26 6 0 0.292379 6.537511 11.625125 27 6 0 -0.056429 7.071577 12.855211 28 6 0 0.258135 8.405100 13.144080 29 6 0 0.921492 9.195065 12.198974 30 6 0 1.264777 8.650222 10.970699 31 6 0 -0.101194 8.963979 14.419348 32 1 0 4.184306 5.674991 0.397653 33 1 0 6.010629 8.819050 2.437150 34 1 0 0.834942 6.457569 4.723885 35 1 0 -0.486764 10.425877 4.554516 36 1 0 3.703113 8.371889 6.689470 37 1 0 0.447515 4.732944 9.349347 38 1 0 0.049903 5.501476 11.415576 39 1 0 -0.567577 6.463727 13.593076 40 1 0 1.162716 10.226669 12.429511 41 1 0 1.777967 9.252582 10.230765 42 1 0 5.326083 8.148865 4.819878 43 1 0 5.585334 6.392023 4.942867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139294 0.000000 3 F 5.944032 5.281692 0.000000 4 O 2.826223 4.926144 4.195957 0.000000 5 H 3.700889 5.050815 4.280357 0.977936 0.000000 6 N 7.612810 7.008071 3.892518 4.855224 4.168123 7 N 5.592981 5.933665 3.868380 2.772703 1.977112 8 N 5.645992 6.166227 2.860150 2.971949 2.558223 9 N 2.567034 5.626481 5.365992 4.194049 5.144232 10 N 9.353258 11.720853 12.330128 11.738819 12.701295 11 C 6.848381 6.460458 4.316739 4.051801 3.210935 12 C 6.916457 6.803498 2.896482 4.281181 3.816972 13 C 4.688125 6.136253 2.741096 2.421576 2.518935 14 C 3.348977 4.910705 2.960926 1.379194 1.911634 15 C 3.677952 3.695034 2.419794 2.480647 2.911515 16 C 3.538032 2.338441 3.597934 2.802970 3.115261 17 C 4.644832 1.341816 3.985924 4.126928 4.326914 18 C 5.577472 2.406824 3.566674 5.044966 5.286271 19 C 5.778151 3.573277 2.345563 4.841686 5.065062 20 C 5.096102 4.064013 1.349319 3.786379 4.021328 21 C 2.868069 4.865512 3.263850 2.399377 3.203514 22 C 1.743715 5.002480 4.685491 2.898320 3.849431 23 C 1.714065 5.962190 7.068612 4.493992 5.398731 24 C 2.543280 6.132190 6.679572 4.928510 5.885393 25 C 3.989115 7.155041 7.741111 6.384790 7.345053 26 C 4.700783 8.027074 9.075001 7.347134 8.293286 27 C 6.077124 9.112755 10.125958 8.682212 9.635277 28 C 6.764206 9.413416 10.019924 9.154204 10.116399 29 C 6.302496 8.693382 8.838376 8.413279 9.366874 30 C 4.986088 7.548421 7.618493 7.027688 7.980212 31 C 8.197779 10.675199 11.284257 10.585178 11.547602 32 H 7.360714 6.705289 5.273600 4.631529 3.697703 33 H 7.418428 7.315574 2.690931 4.966997 4.657591 34 H 2.937093 2.588777 4.475632 2.435186 2.754222 35 H 6.193428 2.679374 4.498688 6.013139 6.304404 36 H 3.745071 5.611425 3.076111 3.328990 4.064940 37 H 2.444186 6.549676 8.098978 5.260827 6.107867 38 H 4.421966 8.033116 9.403161 7.198375 8.111706 39 H 6.774788 9.872582 11.139129 9.474886 10.415015 40 H 7.130351 9.176929 8.989837 9.034985 9.971896 41 H 4.923511 7.136178 6.698256 6.582522 7.508436 42 H 5.270396 6.515612 2.260210 3.356378 3.554583 43 H 4.715264 6.956559 3.797871 2.586232 2.717533 6 7 8 9 10 6 N 0.000000 7 N 2.250938 0.000000 8 N 2.184928 1.350367 0.000000 9 N 8.181711 6.613391 6.142294 0.000000 10 N 15.679317 14.228525 13.668187 7.617093 0.000000 11 C 1.355271 1.320830 2.088331 7.810733 15.411660 12 C 1.322259 2.198670 1.340955 7.190694 14.595152 13 C 3.609400 2.432199 1.454938 4.901578 12.349436 14 C 4.488124 2.864331 2.437789 3.775572 11.377288 15 C 4.915068 3.691228 3.263814 3.600171 10.978410 16 C 5.554976 4.180080 4.192398 4.007815 11.111994 17 C 6.121910 5.108195 5.111543 4.807775 11.351405 18 C 6.361603 5.763219 5.466774 5.079858 11.220329 19 C 5.576722 5.237751 4.670643 5.041903 11.449995 20 C 4.686292 4.161418 3.462272 4.531347 11.492890 21 C 5.774898 4.321764 3.753564 2.410068 9.955177 22 C 7.084846 5.388464 5.041698 1.300438 8.874833 23 C 9.194398 7.251154 7.177653 2.308198 7.766611 24 C 9.301245 7.561221 7.250105 1.377875 6.863505 25 C 10.627932 8.973576 8.577606 2.459866 5.388382 26 C 11.808183 10.036231 9.746501 3.743226 4.831445 27 C 13.042023 11.337776 10.981494 4.881253 3.508991 28 C 13.212127 11.681404 11.180504 5.072559 2.596013 29 C 12.179277 10.793551 10.187956 4.224923 3.509249 30 C 10.851574 9.419066 8.846441 2.838543 4.832700 31 C 14.573224 13.089928 12.553059 6.476978 1.158039 32 H 2.151790 2.100861 3.128966 8.563722 16.167041 33 H 2.153141 3.226278 2.128802 7.334002 14.510974 34 H 5.897118 4.199984 4.475922 4.094846 11.189893 35 H 7.399867 6.847028 6.547315 5.493099 10.939114 36 H 6.015441 4.867898 4.027182 2.570793 9.722508 37 H 10.054223 8.028478 8.069276 3.351741 7.732329 38 H 11.851152 9.951150 9.797537 4.099610 5.634689 39 H 13.954868 12.179097 11.888294 5.847243 3.488646 40 H 12.497587 11.269196 10.562906 4.858302 3.489149 41 H 10.071821 8.789596 8.115178 2.463283 5.650734 42 H 3.931986 3.305272 2.070194 4.945920 12.132709 43 H 4.146449 2.796852 2.086449 5.128098 12.456621 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481672 2.537069 0.000000 14 C 4.058294 3.622924 1.516482 0.000000 15 C 4.628950 4.122830 2.682683 1.561020 0.000000 16 C 5.024983 5.057599 3.890834 2.586433 1.481473 17 C 5.716628 5.738371 4.980483 3.820071 2.454162 18 C 6.260943 5.853425 5.294527 4.365586 2.817877 19 C 5.704736 4.907188 4.481069 3.867722 2.423439 20 C 4.782173 3.852226 3.153236 2.666068 1.471792 21 C 5.471336 4.789636 2.596770 1.469704 1.577351 22 C 6.610230 6.175694 3.881271 2.615979 2.671832 23 C 8.506765 8.406277 6.082147 4.783860 4.869928 24 C 8.796930 8.378291 6.036922 4.829372 4.722993 25 C 10.195929 9.648229 7.316447 6.184737 5.963859 26 C 11.282408 10.874217 8.502113 7.331860 7.178774 27 C 12.574233 12.065672 9.706367 8.583065 8.357529 28 C 12.880865 12.164679 9.877533 8.846160 8.505405 29 C 11.952126 11.092088 8.887200 7.932138 7.518841 30 C 10.587006 9.787419 7.557456 6.560771 6.186160 31 C 14.279828 13.503355 11.239853 10.244187 9.867451 32 H 1.080352 3.137419 4.463949 4.873529 5.391098 33 H 3.152745 1.080384 2.872357 4.071924 4.445356 34 H 5.138087 5.500037 4.171082 2.766595 2.224163 35 H 7.323202 6.900884 6.326300 5.358991 3.800845 36 H 5.939284 4.879191 2.758664 2.181453 2.210507 37 H 9.279667 9.329113 7.023170 5.722528 5.843521 38 H 11.212080 10.992448 8.605954 7.386747 7.346852 39 H 13.428188 13.008209 10.625461 9.478592 9.294535 40 H 12.380845 11.369875 9.269495 8.414320 7.924255 41 H 9.909593 8.972099 6.838872 5.934317 5.485566 42 H 4.145016 2.665472 1.087024 2.177596 2.912114 43 H 3.902071 3.166156 1.093314 2.117322 3.553061 16 17 18 19 20 16 C 0.000000 17 C 1.346624 0.000000 18 C 2.416186 1.452947 0.000000 19 C 2.759081 2.369357 1.346122 0.000000 20 C 2.442427 2.733694 2.358341 1.332821 0.000000 21 C 2.635633 3.735069 4.063961 3.638460 2.650395 22 C 3.088318 4.138914 4.661005 4.591603 3.875087 23 C 4.716075 5.576782 6.322353 6.625059 6.135221 24 C 4.820186 5.567313 6.005729 6.185809 5.769813 25 C 6.075571 6.647521 6.897969 7.102339 6.835654 26 C 7.137659 7.690442 8.054773 8.375833 8.134941 27 C 8.346266 8.796129 9.027191 9.347754 9.198374 28 C 8.632660 8.989818 8.995319 9.218950 9.149149 29 C 7.789121 8.126769 7.985618 8.088153 8.025145 30 C 6.479279 6.917331 6.872144 6.948540 6.786219 31 C 9.998703 10.284006 10.206183 10.433945 10.432655 32 H 5.543046 6.153581 6.823784 6.424765 5.615527 33 H 5.554303 6.156259 6.029221 4.912701 3.902851 34 H 1.082997 2.110158 3.400595 3.841832 3.432904 35 H 3.304182 2.190212 1.088583 2.162425 3.331261 36 H 3.477731 4.391066 4.382629 3.706664 2.727264 37 H 5.538685 6.342823 7.177929 7.586686 7.140673 38 H 7.180676 7.802372 8.350587 8.741619 8.442365 39 H 9.203253 9.650262 9.953398 10.335837 10.190769 40 H 8.292338 8.546480 8.225462 8.240566 8.248941 41 H 5.941633 6.361355 6.167224 6.100837 5.931729 42 H 4.316015 5.255475 5.274629 4.259863 2.958422 43 H 4.670269 5.864336 6.283190 5.524195 4.197103 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889559 2.424049 0.000000 24 C 3.613830 2.216907 1.368233 0.000000 25 C 4.865858 3.587784 2.539899 1.475249 0.000000 26 C 6.101032 4.723449 3.020139 2.507326 1.401425 27 C 7.285763 5.975280 4.404278 3.778562 2.422139 28 C 7.450618 6.306087 5.207725 4.267510 2.792370 29 C 6.488052 5.517766 4.955922 3.765193 2.422324 30 C 5.126134 4.131370 3.774979 2.485976 1.400786 31 C 8.831418 7.726710 6.621560 5.705472 4.230344 32 H 6.296604 7.324668 9.051367 9.462362 10.890842 33 H 5.004914 6.456876 8.791497 8.601563 9.775765 34 H 2.958179 3.053682 4.256936 4.663436 6.006917 35 H 4.882745 5.287423 6.703708 6.300200 7.007163 36 H 1.085506 2.132780 4.487637 3.914900 4.949243 37 H 4.931530 3.482870 1.080126 2.213112 2.946010 38 H 6.298468 4.843682 2.718102 2.735239 2.162794 39 H 8.231260 6.870209 5.065233 4.654272 3.406317 40 H 6.949055 6.155118 5.899615 4.635156 3.406691 41 H 4.468466 3.732829 4.043427 2.677214 2.147351 42 H 2.751375 4.143619 6.476962 6.201888 7.348742 43 H 3.087909 4.117823 6.093481 6.142458 7.421853 26 27 28 29 30 26 C 0.000000 27 C 1.385643 0.000000 28 C 2.407548 1.400243 0.000000 29 C 2.790641 2.428205 1.399040 0.000000 30 C 2.416066 2.790894 2.407695 1.386851 0.000000 31 C 3.721603 2.455548 1.437975 2.455473 3.722566 32 H 11.914158 13.233482 13.613953 12.740017 11.365076 33 H 11.059959 12.181907 12.161451 11.015167 9.765914 34 H 6.922996 8.203049 8.661713 7.961050 6.634393 35 H 8.106786 8.963150 8.855452 7.869931 6.883913 36 H 6.273654 7.337665 7.316486 6.226529 4.934762 37 H 2.908556 4.244319 5.283994 5.315595 4.317611 38 H 1.084470 2.132856 3.385576 3.875046 3.404179 39 H 2.148907 1.084066 2.156926 3.408967 3.874938 40 H 3.874843 3.409126 2.155687 1.084225 2.150287 41 H 3.394528 3.874211 3.393453 2.147255 1.083377 42 H 8.616613 9.731319 9.748954 8.657136 7.387704 43 H 8.525791 9.741482 9.984559 9.069704 7.752511 31 32 33 34 35 31 C 0.000000 32 H 15.026340 0.000000 33 H 13.451708 4.168946 0.000000 34 H 10.057855 5.526930 6.131353 0.000000 35 H 9.980016 7.852982 7.020061 4.186056 0.000000 36 H 8.635643 6.862344 4.858684 3.969201 5.131468 37 H 6.626285 9.745968 9.768468 4.951699 7.501518 38 H 4.586328 11.769368 11.276023 6.805081 8.462380 39 H 2.674229 14.047124 13.163397 8.979401 9.869181 40 H 2.674192 13.214136 11.195130 8.584301 8.048355 41 H 4.599866 10.736839 8.879404 6.247169 6.222976 42 H 11.057557 5.194207 2.568101 4.800005 6.248552 43 H 11.347037 4.809988 3.514250 4.755888 7.300217 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627314 2.240098 0.000000 39 H 8.339044 4.694173 2.459414 0.000000 40 H 6.545372 6.338764 4.959220 4.302038 0.000000 41 H 4.125842 4.793133 4.296601 4.958269 2.482310 42 H 2.485789 7.482315 8.851552 10.702519 8.919496 43 H 3.242414 6.968988 8.563295 10.615534 9.503362 41 42 43 41 H 0.000000 42 H 6.563918 0.000000 43 H 7.116228 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278172 0.0637805 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4543855001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.001121 0.000689 -0.000486 Rot= 1.000000 -0.000014 0.000004 0.000042 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 3290 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1905 11. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387517 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012659 0.000011816 0.000019304 2 9 -0.000025308 -0.000004823 -0.000004573 3 9 -0.000009018 -0.000001574 0.000003782 4 8 -0.000030258 0.000019116 0.000011889 5 1 0.000010589 -0.000005929 -0.000003667 6 7 -0.000001248 -0.000012382 0.000006043 7 7 0.000000161 0.000011883 -0.000018284 8 7 0.000018851 0.000021572 -0.000023040 9 7 -0.000007269 -0.000010348 -0.000008118 10 7 0.000003954 -0.000002979 0.000001201 11 6 -0.000001903 -0.000014080 -0.000020559 12 6 -0.000011706 0.000024384 0.000035484 13 6 0.000003345 0.000010116 0.000006469 14 6 0.000020623 -0.000016683 -0.000008702 15 6 -0.000029692 0.000022049 -0.000000317 16 6 0.000026341 -0.000007406 0.000000555 17 6 0.000026831 0.000014583 0.000003433 18 6 -0.000025338 -0.000021350 -0.000006984 19 6 0.000040963 0.000006521 0.000012501 20 6 -0.000006332 -0.000009520 -0.000008583 21 6 -0.000002833 -0.000001274 0.000011420 22 6 0.000020139 0.000006042 -0.000007409 23 6 0.000002953 0.000006202 -0.000012040 24 6 -0.000003469 -0.000013881 0.000019339 25 6 0.000006114 -0.000000743 -0.000019966 26 6 0.000013760 0.000004985 0.000006876 27 6 -0.000002638 -0.000012302 -0.000014248 28 6 0.000004627 0.000020134 0.000008800 29 6 -0.000002075 -0.000011881 0.000013105 30 6 -0.000015756 0.000004799 0.000001076 31 6 -0.000003454 -0.000013019 -0.000017188 32 1 -0.000001330 -0.000000654 -0.000002058 33 1 0.000003685 -0.000008829 -0.000003838 34 1 -0.000002485 0.000000233 -0.000000106 35 1 -0.000004773 0.000007027 0.000004937 36 1 -0.000000412 -0.000003778 -0.000001556 37 1 0.000006575 -0.000003139 -0.000009694 38 1 -0.000010036 -0.000001601 0.000013175 39 1 -0.000002584 -0.000004464 -0.000002371 40 1 0.000001333 -0.000001348 -0.000000195 41 1 -0.000000628 -0.000005156 0.000009148 42 1 0.000007928 -0.000003928 -0.000000076 43 1 -0.000005565 0.000001607 0.000005038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040963 RMS 0.000012490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029661 RMS 0.000007708 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= 4.02D-08 DEPred=-2.45D-09 R=-1.64D+01 Trust test=-1.64D+01 RLast= 3.04D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00028 0.00137 0.00235 0.00268 0.00663 Eigenvalues --- 0.00872 0.01046 0.01303 0.01564 0.01664 Eigenvalues --- 0.01739 0.01813 0.01836 0.01956 0.01986 Eigenvalues --- 0.02065 0.02087 0.02112 0.02146 0.02160 Eigenvalues --- 0.02178 0.02188 0.02209 0.02243 0.02325 Eigenvalues --- 0.02429 0.02518 0.02601 0.02737 0.03140 Eigenvalues --- 0.03419 0.03515 0.03723 0.04860 0.05149 Eigenvalues --- 0.05405 0.05530 0.05748 0.06321 0.06959 Eigenvalues --- 0.07123 0.07820 0.08474 0.09692 0.11016 Eigenvalues --- 0.11723 0.12504 0.13502 0.14060 0.14688 Eigenvalues --- 0.15013 0.15078 0.15760 0.15916 0.15975 Eigenvalues --- 0.16029 0.17247 0.17390 0.18417 0.20196 Eigenvalues --- 0.20668 0.21532 0.21965 0.22544 0.22647 Eigenvalues --- 0.23062 0.23551 0.23868 0.24145 0.24279 Eigenvalues --- 0.24750 0.25997 0.26967 0.27557 0.28041 Eigenvalues --- 0.28755 0.29376 0.30129 0.30575 0.31632 Eigenvalues --- 0.32453 0.33057 0.34106 0.34307 0.34575 Eigenvalues --- 0.34850 0.35093 0.35161 0.35252 0.35427 Eigenvalues --- 0.35477 0.35525 0.35716 0.35787 0.35916 Eigenvalues --- 0.36219 0.36587 0.37386 0.39169 0.41723 Eigenvalues --- 0.42648 0.42718 0.43111 0.45733 0.45932 Eigenvalues --- 0.46127 0.46771 0.48148 0.48296 0.49198 Eigenvalues --- 0.50314 0.50804 0.51727 0.52013 0.53006 Eigenvalues --- 0.54493 0.56021 0.56782 0.60142 0.60373 Eigenvalues --- 0.62539 0.66547 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.39921015D-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=T Rises=F RFO-DIIS coefs: 0.13765 0.05205 0.81030 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043308 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 -0.00001 -0.00001 -0.00000 -0.00002 3.29513 R2 3.23911 -0.00002 -0.00007 -0.00001 -0.00008 3.23903 R3 2.53566 0.00003 0.00006 0.00002 0.00008 2.53574 R4 2.54984 -0.00001 -0.00002 -0.00001 -0.00003 2.54982 R5 1.84803 0.00001 0.00000 0.00001 0.00001 1.84804 R6 2.60630 -0.00001 -0.00002 -0.00000 -0.00003 2.60627 R7 2.56109 -0.00000 0.00000 -0.00001 -0.00001 2.56108 R8 2.49871 0.00002 0.00003 0.00000 0.00003 2.49874 R9 2.55182 0.00002 0.00001 0.00000 0.00002 2.55184 R10 2.49601 -0.00000 -0.00000 0.00001 0.00001 2.49601 R11 2.53404 -0.00002 -0.00004 0.00000 -0.00004 2.53400 R12 2.74943 0.00003 0.00002 0.00002 0.00004 2.74947 R13 2.45747 0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60381 0.00001 0.00002 -0.00000 0.00002 2.60383 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04157 0.00000 0.00001 -0.00000 0.00001 2.04157 R17 2.04163 -0.00001 -0.00002 -0.00000 -0.00002 2.04161 R18 2.86574 0.00002 0.00001 -0.00000 0.00001 2.86574 R19 2.05418 -0.00000 -0.00001 0.00000 -0.00001 2.05417 R20 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.94990 -0.00000 0.00011 -0.00002 0.00009 2.94999 R22 2.77734 0.00001 0.00001 0.00000 0.00001 2.77735 R23 2.79958 -0.00002 -0.00008 -0.00001 -0.00009 2.79949 R24 2.78128 -0.00002 -0.00008 -0.00001 -0.00010 2.78119 R25 2.98076 0.00001 0.00002 0.00002 0.00003 2.98080 R26 2.54475 0.00000 0.00002 -0.00001 0.00001 2.54476 R27 2.04657 0.00000 0.00000 -0.00001 -0.00001 2.04656 R28 2.74567 -0.00001 -0.00006 0.00001 -0.00004 2.74563 R29 2.54380 0.00003 0.00008 0.00000 0.00008 2.54389 R30 2.05712 0.00001 0.00002 0.00000 0.00002 2.05715 R31 2.51867 -0.00001 0.00001 -0.00001 0.00001 2.51868 R32 2.79272 -0.00000 -0.00001 -0.00000 -0.00002 2.79271 R33 2.05131 -0.00000 -0.00001 -0.00000 -0.00001 2.05130 R34 2.58559 -0.00001 -0.00000 0.00000 -0.00000 2.58558 R35 2.04114 -0.00001 -0.00001 -0.00000 -0.00001 2.04113 R36 2.78782 0.00000 -0.00002 -0.00001 -0.00002 2.78780 R37 2.64831 0.00001 0.00002 0.00000 0.00002 2.64833 R38 2.64710 0.00000 0.00000 -0.00000 0.00000 2.64710 R39 2.61848 -0.00001 -0.00003 -0.00001 -0.00003 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64608 0.00000 0.00002 0.00001 0.00002 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64380 -0.00002 -0.00003 -0.00001 -0.00004 2.64376 R44 2.71738 -0.00002 -0.00004 -0.00001 -0.00005 2.71733 R45 2.62077 -0.00000 0.00000 0.00000 0.00001 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04729 -0.00001 -0.00002 -0.00000 -0.00002 2.04726 A1 1.55364 0.00001 0.00003 0.00000 0.00003 1.55367 A2 1.87027 0.00000 0.00003 0.00000 0.00004 1.87030 A3 1.79474 0.00002 0.00004 0.00000 0.00005 1.79479 A4 1.79498 0.00002 0.00002 0.00000 0.00003 1.79501 A5 1.91219 -0.00000 0.00002 -0.00001 0.00001 1.91220 A6 2.09750 0.00001 -0.00003 0.00000 -0.00003 2.09747 A7 2.27347 -0.00001 0.00002 0.00001 0.00003 2.27350 A8 1.94952 0.00001 0.00004 0.00001 0.00004 1.94956 A9 1.99862 -0.00002 -0.00005 -0.00000 -0.00005 1.99857 A10 2.15959 0.00001 0.00004 0.00000 0.00004 2.15963 A11 2.12498 0.00001 0.00001 0.00000 0.00001 2.12499 A12 1.92422 -0.00001 -0.00003 0.00000 -0.00003 1.92419 A13 2.21700 -0.00000 -0.00002 -0.00001 -0.00003 2.21697 A14 2.14196 0.00001 0.00005 0.00000 0.00006 2.14201 A15 1.92396 0.00003 0.00006 0.00002 0.00008 1.92405 A16 1.88821 -0.00002 0.00001 -0.00001 0.00001 1.88822 A17 1.90418 0.00000 0.00000 -0.00002 -0.00002 1.90416 A18 1.96314 0.00000 0.00006 0.00001 0.00007 1.96321 A19 1.87334 -0.00002 -0.00010 -0.00000 -0.00010 1.87324 A20 1.91044 0.00000 -0.00004 -0.00000 -0.00005 1.91039 A21 1.97942 0.00002 0.00007 0.00001 0.00008 1.97950 A22 2.00582 -0.00002 -0.00013 -0.00001 -0.00014 2.00568 A23 2.00210 -0.00001 -0.00003 -0.00001 -0.00004 2.00206 A24 2.11724 0.00001 0.00006 0.00002 0.00008 2.11732 A25 2.10862 -0.00000 -0.00001 -0.00002 -0.00003 2.10859 A26 2.03194 -0.00001 -0.00009 0.00000 -0.00009 2.03185 A27 2.14736 -0.00000 -0.00005 -0.00000 -0.00005 2.14731 A28 1.94759 0.00001 0.00005 -0.00000 0.00005 1.94763 A29 2.07644 -0.00000 0.00005 -0.00001 0.00004 2.07648 A30 2.10659 -0.00000 0.00002 0.00001 0.00003 2.10662 A31 2.10012 -0.00000 -0.00004 -0.00001 -0.00005 2.10007 A32 2.08536 0.00000 0.00005 0.00001 0.00005 2.08541 A33 2.09760 -0.00000 -0.00001 0.00001 -0.00000 2.09760 A34 2.10965 0.00000 -0.00001 0.00000 -0.00001 2.10963 A35 2.07428 -0.00000 -0.00002 -0.00001 -0.00003 2.07425 A36 2.08173 -0.00000 0.00003 0.00001 0.00004 2.08177 A37 2.01776 -0.00000 0.00007 -0.00003 0.00004 2.01780 A38 2.06518 0.00000 -0.00001 0.00002 0.00001 2.06519 A39 2.18084 -0.00000 -0.00005 0.00000 -0.00005 2.18079 A40 2.15308 -0.00001 -0.00013 0.00002 -0.00011 2.15297 A41 2.06060 -0.00000 -0.00004 0.00001 -0.00003 2.06057 A42 2.12884 -0.00000 -0.00001 0.00001 -0.00000 2.12883 A43 2.08525 0.00000 0.00008 -0.00002 0.00005 2.08530 A44 2.18382 0.00000 0.00004 -0.00000 0.00003 2.18386 A45 2.03215 0.00000 -0.00004 -0.00001 -0.00005 2.03210 A46 2.12830 -0.00001 -0.00001 -0.00001 -0.00003 2.12828 A47 1.93505 0.00001 -0.00004 0.00001 -0.00003 1.93503 A48 1.94957 -0.00000 0.00001 0.00002 0.00003 1.94959 A49 1.99290 -0.00001 -0.00004 -0.00001 -0.00005 1.99285 A50 2.19239 0.00000 -0.00001 0.00000 -0.00001 2.19238 A51 2.09783 0.00001 0.00005 0.00001 0.00006 2.09789 A52 1.93213 0.00000 0.00002 0.00001 0.00002 1.93215 A53 2.10000 -0.00001 -0.00008 -0.00002 -0.00010 2.09990 A54 2.25105 0.00001 0.00007 0.00001 0.00008 2.25113 A55 1.99653 -0.00001 -0.00004 -0.00001 -0.00005 1.99648 A56 2.07837 -0.00000 -0.00001 0.00000 -0.00000 2.07837 A57 2.20827 0.00001 0.00004 0.00001 0.00005 2.20832 A58 2.11657 0.00001 0.00003 0.00001 0.00003 2.11660 A59 2.08743 0.00001 0.00003 0.00001 0.00004 2.08747 A60 2.07919 -0.00001 -0.00006 -0.00001 -0.00007 2.07912 A61 2.10659 0.00000 0.00002 0.00001 0.00003 2.10662 A62 2.10117 0.00002 0.00011 0.00002 0.00013 2.10130 A63 2.07541 -0.00002 -0.00013 -0.00003 -0.00016 2.07525 A64 2.08708 0.00000 0.00002 0.00001 0.00003 2.08711 A65 2.10228 -0.00000 -0.00003 -0.00001 -0.00004 2.10224 A66 2.09382 0.00000 0.00001 0.00001 0.00001 2.09384 A67 2.10006 -0.00000 -0.00003 -0.00001 -0.00004 2.10002 A68 2.09089 -0.00000 0.00001 0.00001 0.00001 2.09090 A69 2.09224 0.00000 0.00002 0.00000 0.00003 2.09226 A70 2.08729 0.00000 0.00000 0.00000 0.00001 2.08729 A71 2.09335 0.00000 0.00002 0.00001 0.00003 2.09338 A72 2.10255 -0.00000 -0.00003 -0.00001 -0.00004 2.10251 A73 2.10615 0.00001 0.00004 0.00001 0.00005 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09869 -0.00001 -0.00004 -0.00001 -0.00005 2.09864 A76 3.14164 0.00000 0.00005 0.00000 0.00005 3.14169 A77 3.14152 0.00001 0.00011 -0.00003 0.00008 3.14161 D1 0.00864 -0.00000 -0.00007 0.00001 -0.00006 0.00858 D2 3.13752 0.00000 0.00008 0.00001 0.00009 3.13760 D3 -0.00901 0.00000 0.00006 -0.00000 0.00006 -0.00895 D4 3.13200 0.00000 0.00014 0.00002 0.00016 3.13216 D5 -0.89890 0.00000 0.00053 0.00011 0.00064 -0.89826 D6 1.64326 0.00001 0.00055 0.00014 0.00070 1.64396 D7 2.86287 0.00000 0.00048 0.00015 0.00063 2.86350 D8 -0.00671 -0.00000 -0.00001 0.00001 -0.00000 -0.00671 D9 3.13461 -0.00000 -0.00002 -0.00001 -0.00003 3.13458 D10 0.00544 0.00000 0.00004 0.00000 0.00004 0.00548 D11 -3.13122 -0.00001 -0.00020 -0.00000 -0.00020 -3.13142 D12 -0.00137 0.00000 0.00004 0.00002 0.00006 -0.00131 D13 3.13348 0.00001 0.00020 0.00004 0.00024 3.13372 D14 0.00510 -0.00000 -0.00002 -0.00002 -0.00003 0.00507 D15 -3.13623 -0.00000 -0.00001 0.00000 -0.00001 -3.13623 D16 -0.00274 -0.00001 -0.00005 -0.00001 -0.00006 -0.00281 D17 3.13417 0.00000 0.00018 -0.00001 0.00017 3.13434 D18 -3.13670 -0.00001 -0.00024 -0.00004 -0.00027 -3.13697 D19 0.00022 0.00000 -0.00001 -0.00003 -0.00004 0.00017 D20 -0.82701 0.00000 -0.00019 -0.00003 -0.00023 -0.82724 D21 -2.98021 -0.00001 -0.00032 -0.00005 -0.00037 -2.98058 D22 1.22596 0.00000 -0.00027 -0.00004 -0.00031 1.22565 D23 2.30625 0.00000 0.00001 -0.00001 0.00000 2.30625 D24 0.15305 -0.00000 -0.00011 -0.00003 -0.00014 0.15291 D25 -1.92396 0.00000 -0.00007 -0.00001 -0.00008 -1.92404 D26 -0.00568 0.00000 0.00007 -0.00002 0.00005 -0.00563 D27 -3.13531 -0.00000 -0.00007 -0.00002 -0.00009 -3.13540 D28 -0.00156 -0.00000 -0.00002 0.00002 -0.00000 -0.00156 D29 -3.13804 0.00000 0.00011 0.00004 0.00014 -3.13790 D30 1.20804 0.00001 0.00007 -0.00006 0.00001 1.20805 D31 -1.29151 0.00001 0.00011 -0.00009 0.00003 -1.29149 D32 -2.59561 0.00000 0.00011 -0.00010 0.00001 -2.59560 D33 -2.96622 0.00001 0.00017 -0.00005 0.00012 -2.96610 D34 0.81741 0.00001 0.00021 -0.00007 0.00014 0.81755 D35 -0.48669 0.00000 0.00021 -0.00009 0.00013 -0.48656 D36 -0.86389 -0.00000 0.00009 -0.00005 0.00004 -0.86385 D37 2.91974 -0.00000 0.00013 -0.00007 0.00006 2.91980 D38 1.61565 -0.00000 0.00013 -0.00009 0.00005 1.61569 D39 -0.03972 -0.00000 -0.00009 0.00001 -0.00009 -0.03980 D40 -2.56012 -0.00000 0.00005 0.00001 0.00006 -2.56005 D41 2.45090 0.00001 -0.00007 0.00004 -0.00003 2.45087 D42 -0.06950 0.00001 0.00007 0.00004 0.00012 -0.06938 D43 0.07393 0.00001 0.00014 -0.00002 0.00012 0.07405 D44 2.66948 0.00001 0.00015 -0.00000 0.00015 2.66963 D45 -2.39764 0.00000 0.00006 0.00001 0.00007 -2.39757 D46 0.19791 0.00000 0.00008 0.00003 0.00010 0.19801 D47 -2.86982 0.00000 0.00025 -0.00007 0.00018 -2.86963 D48 0.28684 0.00000 0.00028 -0.00006 0.00022 0.28707 D49 -0.28062 -0.00000 0.00010 -0.00007 0.00002 -0.28059 D50 2.87604 -0.00000 0.00013 -0.00006 0.00006 2.87610 D51 2.29983 0.00000 0.00030 -0.00007 0.00023 2.30006 D52 -0.82669 0.00000 0.00033 -0.00006 0.00026 -0.82643 D53 0.06153 -0.00000 -0.00037 0.00010 -0.00027 0.06126 D54 3.06620 0.00000 -0.00020 0.00009 -0.00012 3.06609 D55 -2.48503 0.00000 -0.00019 0.00010 -0.00009 -2.48512 D56 0.51964 0.00001 -0.00002 0.00009 0.00007 0.51971 D57 1.22870 -0.00000 -0.00040 0.00010 -0.00030 1.22840 D58 -2.04981 0.00000 -0.00024 0.00009 -0.00014 -2.04995 D59 -0.20657 -0.00001 -0.00022 0.00001 -0.00020 -0.20677 D60 -2.55849 -0.00001 -0.00017 -0.00001 -0.00018 -2.55867 D61 2.32185 -0.00000 0.00001 0.00001 0.00002 2.32187 D62 -0.03007 -0.00000 0.00005 -0.00001 0.00004 -0.03003 D63 3.13385 0.00000 0.00002 0.00003 0.00005 3.13390 D64 -0.21009 -0.00000 -0.00003 0.00001 -0.00002 -0.21011 D65 -0.02292 0.00000 -0.00001 0.00002 0.00001 -0.02291 D66 2.91633 -0.00000 -0.00006 0.00000 -0.00006 2.91627 D67 -2.83388 -0.00000 -0.00013 0.00001 -0.00013 -2.83401 D68 0.50752 0.00000 -0.00014 0.00004 -0.00010 0.50742 D69 0.50593 -0.00000 -0.00009 0.00002 -0.00006 0.50587 D70 -2.43585 0.00000 -0.00010 0.00006 -0.00004 -2.43589 D71 -0.27028 0.00000 0.00016 -0.00000 0.00015 -0.27013 D72 2.65650 -0.00000 0.00017 -0.00004 0.00013 2.65663 D73 2.74730 -0.00000 0.00008 -0.00006 0.00002 2.74732 D74 -0.25183 -0.00000 -0.00009 -0.00005 -0.00014 -0.25197 D75 -0.11192 0.00000 0.00012 0.00002 0.00014 -0.11177 D76 3.01625 0.00001 0.00028 0.00002 0.00030 3.01655 D77 1.20766 -0.00001 0.00018 -0.00000 0.00018 1.20784 D78 -1.94736 -0.00000 0.00034 -0.00000 0.00033 -1.94702 D79 -2.72934 -0.00000 0.00012 0.00002 0.00014 -2.72920 D80 0.39883 0.00000 0.00028 0.00001 0.00029 0.39912 D81 0.00803 -0.00000 -0.00004 -0.00001 -0.00005 0.00798 D82 -3.13913 -0.00001 -0.00017 -0.00003 -0.00020 -3.13933 D83 -3.13292 -0.00000 -0.00013 -0.00003 -0.00016 -3.13307 D84 0.00311 -0.00000 -0.00026 -0.00005 -0.00031 0.00280 D85 -3.06400 -0.00000 -0.00061 -0.00002 -0.00063 -3.06463 D86 0.07886 -0.00000 -0.00055 -0.00001 -0.00056 0.07830 D87 0.08340 0.00000 -0.00047 -0.00000 -0.00047 0.08292 D88 -3.05693 0.00000 -0.00041 0.00001 -0.00040 -3.05733 D89 -3.13579 0.00000 0.00008 0.00004 0.00012 -3.13567 D90 0.01132 -0.00000 -0.00011 0.00002 -0.00009 0.01123 D91 0.00454 0.00000 0.00002 0.00003 0.00004 0.00459 D92 -3.13153 -0.00000 -0.00017 0.00001 -0.00016 -3.13169 D93 3.13671 0.00000 0.00004 -0.00002 0.00001 3.13672 D94 -0.00366 -0.00000 -0.00010 -0.00003 -0.00013 -0.00380 D95 -0.00365 0.00000 0.00010 -0.00001 0.00008 -0.00356 D96 3.13917 -0.00000 -0.00004 -0.00002 -0.00006 3.13910 D97 -0.00222 -0.00000 -0.00009 -0.00002 -0.00012 -0.00234 D98 -3.14126 -0.00000 -0.00010 -0.00002 -0.00013 -3.14139 D99 3.13394 0.00000 0.00009 -0.00000 0.00008 3.13402 D100 -0.00511 0.00000 0.00008 -0.00000 0.00008 -0.00503 D101 -0.00105 0.00000 0.00006 0.00000 0.00007 -0.00099 D102 -3.14118 0.00000 0.00008 0.00000 0.00009 -3.14109 D103 3.13800 0.00000 0.00007 -0.00000 0.00007 3.13808 D104 -0.00212 0.00000 0.00009 0.00000 0.00009 -0.00203 D105 0.00194 0.00000 0.00005 0.00001 0.00006 0.00200 D106 -3.14075 0.00000 0.00001 0.00001 0.00002 -3.14073 D107 -3.14113 0.00000 0.00003 0.00001 0.00004 -3.14109 D108 -0.00062 -0.00000 -0.00001 0.00001 -0.00000 -0.00062 D109 0.00044 -0.00000 -0.00013 -0.00001 -0.00014 0.00031 D110 3.14080 0.00000 0.00001 0.00000 0.00001 3.14081 D111 -3.14005 -0.00000 -0.00009 -0.00001 -0.00010 -3.14015 D112 0.00031 0.00000 0.00005 0.00001 0.00005 0.00036 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002362 0.000006 NO RMS Displacement 0.000433 0.000004 NO Predicted change in Energy=-4.199509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649315 5.299978 7.297940 2 9 0 -1.112016 7.919197 3.844054 3 9 0 3.888032 9.620475 3.884513 4 8 0 3.115788 5.624299 4.903828 5 1 0 3.257106 5.387603 3.965545 6 7 0 5.254125 7.458729 0.949390 7 7 0 4.347853 6.054458 2.457119 8 7 0 4.950368 7.089294 3.081303 9 7 0 2.054769 7.542566 8.479391 10 7 0 -0.391224 9.414554 15.445963 11 6 0 4.553275 6.321917 1.180064 12 6 0 5.482225 7.915732 2.169034 13 6 0 4.939602 7.173830 4.533763 14 6 0 3.540205 6.926825 5.063296 15 6 0 2.419436 8.004998 4.927818 16 6 0 1.063698 7.508305 4.596314 17 6 0 0.116922 8.358606 4.155843 18 6 0 0.344902 9.789978 4.256756 19 6 0 1.632387 10.179382 4.202805 20 6 0 2.658108 9.344035 4.365646 21 6 0 3.076246 7.577515 6.296743 22 6 0 2.297383 6.917383 7.365200 23 6 0 1.011239 5.521778 8.873230 24 6 0 1.324762 6.764746 9.351547 25 6 0 0.953791 7.318415 10.667662 26 6 0 0.291984 6.537690 11.625004 27 6 0 -0.057126 7.071904 12.854922 28 6 0 0.257828 8.405315 13.143939 29 6 0 0.921812 9.195004 12.199075 30 6 0 1.265260 8.650047 10.970893 31 6 0 -0.101720 8.964293 14.419072 32 1 0 4.184496 5.675107 0.397246 33 1 0 6.010522 8.819238 2.436957 34 1 0 0.834913 6.457514 4.724265 35 1 0 -0.486945 10.425768 4.554822 36 1 0 3.703430 8.371726 6.689400 37 1 0 0.448296 4.732551 9.349544 38 1 0 0.049048 5.501754 11.415492 39 1 0 -0.568826 6.464233 13.592553 40 1 0 1.163381 10.226516 12.429669 41 1 0 1.778945 9.252243 10.231186 42 1 0 5.326228 8.148687 4.819752 43 1 0 5.585177 6.391811 4.942438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139512 0.000000 3 F 5.943907 5.281711 0.000000 4 O 2.826217 4.925851 4.195806 0.000000 5 H 3.701017 5.051035 4.280402 0.977942 0.000000 6 N 7.613077 7.008485 3.892852 4.855429 4.168313 7 N 5.593291 5.933887 3.868509 2.772978 1.977315 8 N 5.646116 6.166281 2.860171 2.972119 2.558276 9 N 2.566986 5.626431 5.365768 4.194062 5.144345 10 N 9.353278 11.720066 12.329703 11.738901 12.701443 11 C 6.848777 6.460933 4.317068 4.052093 3.211214 12 C 6.916577 6.803655 2.896631 4.281330 3.817073 13 C 4.688068 6.136233 2.741058 2.421630 2.518785 14 C 3.348989 4.910653 2.960787 1.379179 1.911651 15 C 3.678002 3.695005 2.419716 2.480567 2.911772 16 C 3.538141 2.338474 3.597886 2.802699 3.115491 17 C 4.645019 1.341857 3.985876 4.126635 4.327104 18 C 5.577669 2.406815 3.566661 5.044740 5.286458 19 C 5.778298 3.573359 2.345553 4.841559 5.065289 20 C 5.096117 4.063996 1.349304 3.786232 4.021472 21 C 2.868048 4.865590 3.263669 2.399339 3.203578 22 C 1.743707 5.002609 4.685301 2.898311 3.849539 23 C 1.714023 5.962252 7.068420 4.493973 5.398824 24 C 2.543262 6.132139 6.679371 4.928549 5.885533 25 C 3.989093 7.154728 7.740825 6.384829 7.345180 26 C 4.700825 8.026391 9.074707 7.347269 8.293489 27 C 6.077146 9.111885 10.125597 8.682329 9.635457 28 C 6.764248 9.412792 10.019579 9.154312 10.116579 29 C 6.302508 8.693131 8.838067 8.413329 9.367012 30 C 4.986085 7.548339 7.618232 7.027723 7.980345 31 C 8.197795 10.674452 11.283866 10.585262 11.547755 32 H 7.361212 6.705927 5.273979 4.631846 3.698036 33 H 7.418522 7.315773 2.691164 4.967149 4.657681 34 H 2.937166 2.588787 4.475605 2.434930 2.754520 35 H 6.193709 2.679329 4.498693 6.012953 6.304623 36 H 3.745043 5.611533 3.075848 3.328956 4.064921 37 H 2.444075 6.549787 8.098775 5.260715 6.107860 38 H 4.422194 8.032358 9.403048 7.198728 8.112113 39 H 6.774791 9.871434 11.138738 9.475010 10.415190 40 H 7.130325 9.176815 8.989477 9.034964 9.971969 41 H 4.923528 7.136535 6.698066 6.582543 7.508572 42 H 5.270317 6.515799 2.260363 3.356434 3.554508 43 H 4.715029 6.956418 3.797865 2.586203 2.717108 6 7 8 9 10 6 N 0.000000 7 N 2.250900 0.000000 8 N 2.184903 1.350376 0.000000 9 N 8.181920 6.613657 6.142418 0.000000 10 N 15.679472 14.228815 13.668367 7.617109 0.000000 11 C 1.355265 1.320833 2.088363 7.811061 15.411955 12 C 1.322275 2.198666 1.340935 7.190780 14.595230 13 C 3.609407 2.432203 1.454958 4.901653 12.349683 14 C 4.488281 2.864521 2.437879 3.775627 11.377377 15 C 4.915461 3.691579 3.264008 3.600068 10.978071 16 C 5.555374 4.180371 4.192496 4.007703 11.111502 17 C 6.122253 5.108380 5.111554 4.807726 11.350773 18 C 6.361907 5.763369 5.466781 5.079877 11.219679 19 C 5.577064 5.237955 4.670696 5.041864 11.449392 20 C 4.686628 4.161614 3.462347 4.531248 11.492468 21 C 5.775071 4.321967 3.753631 2.410102 9.955215 22 C 7.085054 5.388722 5.041790 1.300437 8.874864 23 C 9.194624 7.251430 7.177762 2.308170 7.766687 24 C 9.301491 7.561529 7.250262 1.377886 6.863527 25 C 10.628140 8.973866 8.577760 2.459863 5.388416 26 C 11.808466 10.036618 9.746775 3.743269 4.831444 27 C 13.042266 11.338137 10.981754 4.881280 3.509007 28 C 13.212344 11.681736 11.180719 5.072607 2.595987 29 C 12.179450 10.793818 10.188083 4.224949 3.509209 30 C 10.851765 9.419332 8.846559 2.838560 4.832666 31 C 14.573404 13.090231 12.553255 6.477002 1.158039 32 H 2.151809 2.100874 3.129001 8.564123 16.167392 33 H 2.153131 3.226279 2.128805 7.334090 14.511065 34 H 5.897588 4.200375 4.476096 4.094674 11.189384 35 H 7.400158 6.847188 6.547342 5.493214 10.938404 36 H 6.015474 4.867979 4.027139 2.570926 9.722710 37 H 10.054384 8.028669 8.069309 3.351732 7.732546 38 H 11.851661 9.951767 9.798058 4.099820 5.634584 39 H 13.955119 12.179473 11.888591 5.847263 3.488706 40 H 12.497664 11.269369 10.562924 4.858277 3.489142 41 H 10.072005 8.789837 8.115238 2.463303 5.650654 42 H 3.932040 3.305306 2.070215 4.945987 12.132932 43 H 4.146365 2.796711 2.086454 5.128163 12.457062 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481710 2.537085 0.000000 14 C 4.058536 3.623000 1.516486 0.000000 15 C 4.629437 4.123049 2.682789 1.561068 0.000000 16 C 5.025477 5.057772 3.890812 2.586364 1.481427 17 C 5.717044 5.738469 4.980438 3.819991 2.454090 18 C 6.261300 5.853501 5.294548 4.365560 2.817831 19 C 5.705137 4.907300 4.481132 3.867730 2.423435 20 C 4.782550 3.852375 3.153295 2.666030 1.471741 21 C 5.471612 4.789687 2.596759 1.469709 1.577369 22 C 6.610562 6.175763 3.881252 2.616000 2.671822 23 C 8.507117 8.406366 6.082129 4.783872 4.869875 24 C 8.797302 8.378410 6.037007 4.829446 4.722913 25 C 10.196264 9.648325 7.316578 6.184804 5.963667 26 C 11.282815 10.874418 8.502395 7.332010 7.178533 27 C 12.574600 12.065846 9.706666 8.583197 8.357212 28 C 12.881216 12.164808 9.877788 8.846283 8.505143 29 C 11.952437 11.092143 8.887339 7.932210 7.518655 30 C 10.587330 9.787479 7.557556 6.560836 6.186030 31 C 14.280141 13.503457 11.240107 10.244288 9.867136 32 H 1.080355 3.137473 4.463982 4.873801 5.391652 33 H 3.152770 1.080372 2.872426 4.072020 4.445590 34 H 5.138673 5.500283 4.171076 2.766550 2.224153 35 H 7.323551 6.900961 6.326371 5.359019 3.800830 36 H 5.939422 4.879114 2.758595 2.181421 2.210498 37 H 9.279943 9.329138 7.023064 5.722470 5.843455 38 H 11.212703 10.992893 8.606483 7.387111 7.346760 39 H 13.428554 13.008415 10.625817 9.478732 9.294154 40 H 12.381069 11.369818 9.269523 8.414315 7.924050 41 H 9.909920 8.972114 6.838872 5.934365 5.485577 42 H 4.145102 2.665504 1.087021 2.177645 2.912347 43 H 3.901944 3.166181 1.093314 2.117253 3.553098 16 17 18 19 20 16 C 0.000000 17 C 1.346629 0.000000 18 C 2.416195 1.452923 0.000000 19 C 2.759150 2.369403 1.346167 0.000000 20 C 2.442387 2.733627 2.358314 1.332826 0.000000 21 C 2.635640 3.735124 4.064084 3.638545 2.650390 22 C 3.088348 4.139022 4.661159 4.591687 3.875059 23 C 4.716043 5.576839 6.322450 6.625102 6.135157 24 C 4.820091 5.567280 6.005751 6.185783 5.769727 25 C 6.075312 6.647265 6.897760 7.102113 6.835440 26 C 7.137235 7.689911 8.054269 8.375418 8.134641 27 C 8.345736 8.795445 9.026517 9.347192 9.197982 28 C 8.632263 8.989322 8.994827 9.218493 9.148824 29 C 7.788907 8.126560 7.985440 8.087907 8.024933 30 C 6.479156 6.917263 6.872128 6.948429 6.786084 31 C 9.998234 10.283410 10.205581 10.433392 10.432268 32 H 5.543660 6.154135 6.824256 6.425266 5.615968 33 H 5.554496 6.156401 6.029366 4.912868 3.903067 34 H 1.082994 2.110158 3.400587 3.841899 3.432878 35 H 3.304210 2.190205 1.088596 2.162451 3.331260 36 H 3.477742 4.391142 4.382797 3.706749 2.727254 37 H 5.538658 6.342918 7.178075 7.586763 7.140609 38 H 7.180318 7.801840 8.350084 8.741282 8.442195 39 H 9.202584 9.649372 9.952517 10.335136 10.190298 40 H 8.292168 8.546365 8.225386 8.240356 8.248723 41 H 5.941774 6.361658 6.167613 6.101019 5.931771 42 H 4.316153 5.255636 5.274885 4.260142 2.958705 43 H 4.670132 5.864199 6.283167 5.524247 4.197148 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889550 2.424054 0.000000 24 C 3.613878 2.216950 1.368231 0.000000 25 C 4.865890 3.587802 2.539919 1.475238 0.000000 26 C 6.101124 4.723529 3.020209 2.507347 1.401435 27 C 7.285834 5.975336 4.404334 3.778571 2.422153 28 C 7.450693 6.306152 5.207818 4.267558 2.792430 29 C 6.488095 5.517799 4.955989 3.765227 2.422361 30 C 5.126176 4.131396 3.775021 2.485997 1.400787 31 C 8.831469 7.726749 6.621627 5.705494 4.230377 32 H 6.296939 7.325082 9.051817 9.462817 10.891252 33 H 5.004977 6.456936 8.791569 8.601676 9.775863 34 H 2.958152 3.053659 4.256831 4.663270 6.006601 35 H 4.882946 5.287671 6.703904 6.300312 7.007009 36 H 1.085501 2.132789 4.487674 3.915032 4.949399 37 H 4.931485 3.482850 1.080120 2.213146 2.946125 38 H 6.298755 4.843954 2.718328 2.735410 2.162884 39 H 8.231330 6.870257 5.065258 4.654258 3.406314 40 H 6.949031 6.155093 5.899658 4.635162 3.406706 41 H 4.468506 3.732857 4.043487 2.677254 2.147344 42 H 2.751392 4.143587 6.476918 6.201950 7.348851 43 H 3.087843 4.117717 6.093357 6.142512 7.422029 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790619 2.428169 1.399018 0.000000 30 C 2.416024 2.790842 2.407684 1.386854 0.000000 31 C 3.721588 2.455542 1.437948 2.455449 3.722542 32 H 11.914623 13.233899 13.614366 12.740406 11.365484 33 H 11.060169 12.182098 12.161591 11.015222 9.765972 34 H 6.922528 8.202487 8.661286 7.960791 6.634212 35 H 8.106253 8.962411 8.854934 7.869814 6.883994 36 H 6.273901 7.337914 7.316719 6.226693 4.934909 37 H 2.908724 4.244490 5.284213 5.315781 4.317751 38 H 1.084471 2.132745 3.385525 3.875024 3.404201 39 H 2.148870 1.084067 2.156945 3.408943 3.874888 40 H 3.874823 3.409114 2.155686 1.084226 2.150270 41 H 3.394493 3.874149 3.393408 2.147218 1.083366 42 H 8.616865 9.731593 9.749186 8.657255 7.387785 43 H 8.526186 9.741946 9.984962 9.069931 7.752650 31 32 33 34 35 31 C 0.000000 32 H 15.026709 0.000000 33 H 13.451825 4.168975 0.000000 34 H 10.057361 5.527654 6.131594 0.000000 35 H 9.979365 7.853444 7.020212 4.186055 0.000000 36 H 8.635863 6.862535 4.858622 3.969176 5.131740 37 H 6.626482 9.746345 9.768481 4.951584 7.501784 38 H 4.586218 11.770035 11.276478 6.804674 8.461796 39 H 2.674251 14.047524 13.163631 8.978701 9.868184 40 H 2.674213 13.214449 11.195065 8.584085 8.048384 41 H 4.599805 10.737269 8.879399 6.247230 6.223546 42 H 11.057792 5.194296 2.568192 4.800114 6.248862 43 H 11.347468 4.809818 3.514364 4.755726 7.300255 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.627760 2.240360 0.000000 39 H 8.339318 4.694293 2.459213 0.000000 40 H 6.545439 6.338941 4.959200 4.302048 0.000000 41 H 4.125918 4.793281 4.296661 4.958208 2.482228 42 H 2.485720 7.482194 8.852043 10.702854 8.919501 43 H 3.242362 6.968736 8.563957 10.616096 9.503466 41 42 43 41 H 0.000000 42 H 6.563891 0.000000 43 H 7.116201 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637805 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4415177785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000652 -0.000391 0.000297 Rot= 1.000000 0.000008 -0.000002 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2337 1819. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000354 -0.000000159 -0.000001574 2 9 0.000003617 0.000002337 0.000000336 3 9 0.000002416 0.000001170 0.000000289 4 8 -0.000000124 -0.000001705 -0.000001692 5 1 0.000000096 0.000001202 0.000000279 6 7 0.000002802 0.000005021 0.000000066 7 7 0.000000568 0.000000585 0.000000043 8 7 0.000000025 0.000002602 -0.000002409 9 7 -0.000000826 0.000000707 -0.000000751 10 7 0.000000723 -0.000004332 0.000000105 11 6 -0.000001541 0.000001561 0.000002162 12 6 -0.000000939 0.000002992 0.000002409 13 6 0.000002095 0.000001200 -0.000004149 14 6 0.000001590 -0.000000362 -0.000000391 15 6 0.000001991 0.000000121 0.000002380 16 6 0.000000250 0.000000891 -0.000000369 17 6 -0.000006469 0.000002475 -0.000000191 18 6 0.000003129 0.000001317 0.000000643 19 6 -0.000000908 -0.000000478 0.000001954 20 6 -0.000002048 0.000004570 0.000000631 21 6 -0.000001237 0.000000469 -0.000001947 22 6 0.000000544 0.000000141 0.000001793 23 6 -0.000000471 -0.000001169 -0.000000392 24 6 0.000001023 -0.000002445 -0.000000987 25 6 -0.000000131 -0.000002041 -0.000000223 26 6 -0.000000935 -0.000002401 -0.000000373 27 6 -0.000000296 -0.000002118 -0.000000023 28 6 0.000000157 -0.000003142 0.000000601 29 6 0.000000069 -0.000002399 0.000000461 30 6 -0.000000538 -0.000000675 0.000000875 31 6 -0.000002597 -0.000002992 -0.000000140 32 1 0.000000168 0.000002043 -0.000000713 33 1 0.000001191 0.000001449 0.000000643 34 1 -0.000000403 -0.000000121 -0.000000294 35 1 0.000000241 0.000000386 0.000000233 36 1 -0.000000291 0.000000665 0.000001184 37 1 -0.000000535 -0.000000807 -0.000001052 38 1 -0.000000327 -0.000001562 -0.000001792 39 1 -0.000000332 -0.000002248 -0.000000388 40 1 -0.000000582 -0.000002490 0.000001314 41 1 -0.000000277 -0.000001578 0.000000202 42 1 0.000000049 0.000000410 0.000000560 43 1 -0.000000583 0.000000907 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006469 RMS 0.000001671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003496 RMS 0.000000740 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= -4.12D-08 DEPred=-4.20D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 2.17D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00039 0.00182 0.00267 0.00283 0.00694 Eigenvalues --- 0.00908 0.01086 0.01322 0.01565 0.01726 Eigenvalues --- 0.01767 0.01834 0.01880 0.01963 0.01998 Eigenvalues --- 0.02070 0.02092 0.02118 0.02148 0.02160 Eigenvalues --- 0.02182 0.02207 0.02215 0.02293 0.02353 Eigenvalues --- 0.02438 0.02529 0.02612 0.02785 0.03160 Eigenvalues --- 0.03502 0.03555 0.03823 0.04909 0.05251 Eigenvalues --- 0.05423 0.05602 0.06265 0.06578 0.07130 Eigenvalues --- 0.07335 0.07944 0.08675 0.09980 0.11063 Eigenvalues --- 0.11891 0.12769 0.13667 0.14139 0.14827 Eigenvalues --- 0.15016 0.15171 0.15774 0.15931 0.15978 Eigenvalues --- 0.16034 0.17317 0.17532 0.18411 0.20474 Eigenvalues --- 0.20849 0.21640 0.22104 0.22584 0.22707 Eigenvalues --- 0.23305 0.23572 0.23899 0.24238 0.24393 Eigenvalues --- 0.24936 0.26037 0.27438 0.27682 0.28235 Eigenvalues --- 0.29262 0.29526 0.30411 0.31515 0.31973 Eigenvalues --- 0.32493 0.33250 0.34188 0.34321 0.34679 Eigenvalues --- 0.34856 0.35099 0.35250 0.35275 0.35429 Eigenvalues --- 0.35480 0.35545 0.35749 0.35809 0.35928 Eigenvalues --- 0.36205 0.36738 0.37565 0.39411 0.42132 Eigenvalues --- 0.42636 0.43031 0.43204 0.45859 0.46031 Eigenvalues --- 0.46313 0.47458 0.48332 0.48612 0.49238 Eigenvalues --- 0.50552 0.51311 0.51895 0.52202 0.53090 Eigenvalues --- 0.54486 0.56331 0.57027 0.60273 0.60602 Eigenvalues --- 0.62892 0.66828 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.53981423D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41906 0.03073 0.00147 0.54874 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23903 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53574 -0.00000 -0.00001 -0.00000 -0.00001 2.53573 R4 2.54982 0.00000 0.00001 -0.00000 0.00001 2.54982 R5 1.84804 -0.00000 -0.00001 0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56108 0.00000 0.00001 -0.00000 0.00001 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74947 -0.00000 -0.00001 -0.00000 -0.00001 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.94999 0.00000 0.00002 0.00000 0.00002 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98080 -0.00000 -0.00001 -0.00000 -0.00001 2.98078 R26 2.54476 0.00000 0.00000 0.00000 0.00001 2.54477 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74563 -0.00000 -0.00001 0.00000 -0.00001 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 0.00001 -0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79479 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00001 0.00000 0.00001 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00001 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00001 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92405 -0.00000 -0.00001 0.00001 -0.00000 1.92404 A16 1.88822 -0.00000 0.00001 0.00000 0.00001 1.88822 A17 1.90416 0.00000 0.00001 -0.00000 0.00001 1.90417 A18 1.96321 0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87324 -0.00000 -0.00000 -0.00001 -0.00001 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A21 1.97950 0.00000 -0.00000 0.00000 -0.00000 1.97950 A22 2.00568 0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00001 -0.00001 -0.00000 2.00206 A24 2.11732 -0.00000 -0.00001 0.00001 -0.00000 2.11731 A25 2.10859 -0.00000 0.00001 0.00000 0.00001 2.10861 A26 2.03185 0.00000 -0.00001 -0.00000 -0.00001 2.03184 A27 2.14731 -0.00000 0.00000 -0.00001 -0.00001 2.14731 A28 1.94763 -0.00000 0.00000 0.00000 0.00000 1.94764 A29 2.07648 0.00000 0.00001 0.00001 0.00001 2.07649 A30 2.10662 -0.00000 -0.00001 0.00000 -0.00000 2.10661 A31 2.10007 -0.00000 0.00001 -0.00000 0.00000 2.10008 A32 2.08541 0.00000 -0.00000 0.00000 0.00000 2.08541 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A35 2.07425 0.00000 0.00001 -0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00000 -0.00000 2.08177 A37 2.01780 0.00000 0.00002 -0.00000 0.00002 2.01782 A38 2.06519 -0.00000 -0.00001 -0.00000 -0.00001 2.06518 A39 2.18079 0.00000 -0.00000 0.00000 -0.00000 2.18079 A40 2.15297 0.00000 -0.00002 0.00001 -0.00001 2.15296 A41 2.06057 -0.00000 -0.00001 -0.00000 -0.00001 2.06056 A42 2.12883 0.00000 -0.00001 0.00001 -0.00000 2.12883 A43 2.08530 -0.00000 0.00002 -0.00000 0.00002 2.08531 A44 2.18386 0.00000 0.00000 -0.00000 0.00000 2.18386 A45 2.03210 -0.00000 0.00000 -0.00000 0.00000 2.03210 A46 2.12828 0.00000 0.00001 0.00000 0.00001 2.12829 A47 1.93503 -0.00000 -0.00001 0.00000 -0.00001 1.93502 A48 1.94959 -0.00000 -0.00001 -0.00000 -0.00001 1.94958 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09990 0.00000 0.00001 -0.00000 0.00000 2.09990 A54 2.25113 -0.00000 -0.00000 0.00000 -0.00000 2.25113 A55 1.99648 0.00000 0.00000 0.00000 0.00000 1.99649 A56 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 0.00000 -0.00000 2.20832 A58 2.11660 -0.00000 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0.00000 0.00003 2.65667 D73 2.74732 -0.00000 0.00004 -0.00001 0.00003 2.74735 D74 -0.25197 -0.00000 0.00003 -0.00001 0.00002 -0.25196 D75 -0.11177 -0.00000 -0.00001 -0.00002 -0.00003 -0.11181 D76 3.01655 -0.00000 0.00000 -0.00003 -0.00003 3.01652 D77 1.20784 0.00000 0.00001 -0.00002 -0.00001 1.20783 D78 -1.94702 0.00000 0.00002 -0.00003 -0.00000 -1.94702 D79 -2.72920 -0.00000 -0.00000 -0.00002 -0.00002 -2.72923 D80 0.39912 -0.00000 0.00001 -0.00002 -0.00002 0.39911 D81 0.00798 0.00000 0.00000 0.00000 0.00001 0.00799 D82 -3.13933 -0.00000 0.00001 -0.00000 0.00000 -3.13932 D83 -3.13307 0.00000 0.00001 -0.00001 0.00001 -3.13307 D84 0.00280 0.00000 0.00001 -0.00001 0.00001 0.00281 D85 -3.06463 -0.00000 -0.00001 0.00001 -0.00000 -3.06463 D86 0.07830 -0.00000 -0.00001 0.00001 -0.00000 0.07830 D87 0.08292 0.00000 -0.00001 0.00001 0.00000 0.08293 D88 -3.05733 0.00000 -0.00001 0.00001 -0.00000 -3.05733 D89 -3.13567 -0.00000 -0.00002 0.00000 -0.00001 -3.13569 D90 0.01123 -0.00000 -0.00002 0.00000 -0.00001 0.01122 D91 0.00459 -0.00000 -0.00001 0.00000 -0.00001 0.00458 D92 -3.13169 -0.00000 -0.00001 0.00000 -0.00001 -3.13170 D93 3.13672 0.00000 0.00001 -0.00000 0.00001 3.13674 D94 -0.00380 0.00000 0.00001 -0.00000 0.00001 -0.00379 D95 -0.00356 0.00000 0.00001 0.00000 0.00001 -0.00355 D96 3.13910 0.00000 0.00001 -0.00000 0.00001 3.13911 D97 -0.00234 0.00000 0.00001 -0.00000 0.00000 -0.00233 D98 -3.14139 0.00000 0.00001 0.00000 0.00001 -3.14138 D99 3.13402 0.00000 0.00001 -0.00000 0.00000 3.13402 D100 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00502 D101 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 0.00000 0.00001 -3.14108 D103 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13808 D104 -0.00203 -0.00000 0.00001 0.00000 0.00001 -0.00202 D105 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D106 -3.14073 -0.00000 -0.00000 -0.00000 -0.00001 -3.14073 D107 -3.14109 -0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D108 -0.00062 -0.00000 -0.00001 -0.00000 -0.00001 -0.00063 D109 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.394073D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649277 5.299980 7.297955 2 9 0 -1.111963 7.919123 3.843868 3 9 0 3.888084 9.620470 3.884626 4 8 0 3.115791 5.624275 4.903858 5 1 0 3.257093 5.387584 3.965573 6 7 0 5.254099 7.458825 0.949432 7 7 0 4.347800 6.054526 2.457122 8 7 0 4.950359 7.089320 3.081331 9 7 0 2.054742 7.542571 8.479399 10 7 0 -0.391101 9.414527 15.446027 11 6 0 4.553207 6.322027 1.180076 12 6 0 5.482232 7.915774 2.169089 13 6 0 4.939607 7.173806 4.533790 14 6 0 3.540206 6.926803 5.063322 15 6 0 2.419428 8.004981 4.927823 16 6 0 1.063706 7.508274 4.596275 17 6 0 0.116948 8.358553 4.155711 18 6 0 0.344918 9.789926 4.256570 19 6 0 1.632402 10.179352 4.202702 20 6 0 2.658116 9.344016 4.365646 21 6 0 3.076220 7.577506 6.296751 22 6 0 2.297355 6.917382 7.365212 23 6 0 1.011207 5.521784 8.873248 24 6 0 1.324740 6.764752 9.351561 25 6 0 0.953781 7.318422 10.667679 26 6 0 0.291979 6.537699 11.625024 27 6 0 -0.057104 7.071909 12.854951 28 6 0 0.257866 8.405314 13.143969 29 6 0 0.921835 9.195007 12.199097 30 6 0 1.265258 8.650054 10.970907 31 6 0 -0.101649 8.964281 14.419113 32 1 0 4.184394 5.675255 0.397241 33 1 0 6.010581 8.819242 2.437038 34 1 0 0.834910 6.457488 4.724266 35 1 0 -0.486965 10.425720 4.554526 36 1 0 3.703391 8.371727 6.689413 37 1 0 0.448259 4.732564 9.349568 38 1 0 0.049031 5.501767 11.415504 39 1 0 -0.568796 6.464242 13.592593 40 1 0 1.163410 10.226517 12.429694 41 1 0 1.778933 9.252248 10.231189 42 1 0 5.326249 8.148646 4.819814 43 1 0 5.585164 6.391762 4.942446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139560 0.000000 3 F 5.943880 5.281734 0.000000 4 O 2.826222 4.925832 4.195813 0.000000 5 H 3.701016 5.050956 4.280424 0.977940 0.000000 6 N 7.613088 7.008308 3.892823 4.855453 4.168355 7 N 5.593302 5.933700 3.868470 2.772991 1.977341 8 N 5.646132 6.166181 2.860145 2.972138 2.558308 9 N 2.566988 5.626541 5.365701 4.194065 5.144341 10 N 9.353272 11.720323 12.329632 11.738893 12.701433 11 C 6.848784 6.460701 4.317025 4.052108 3.211245 12 C 6.916588 6.803551 2.896613 4.281352 3.817112 13 C 4.688082 6.136203 2.741035 2.421633 2.518792 14 C 3.348993 4.910646 2.960774 1.379180 1.911649 15 C 3.678001 3.695004 2.419713 2.480576 2.911765 16 C 3.538154 2.338471 3.597906 2.802698 3.115455 17 C 4.645061 1.341853 3.985899 4.126628 4.327045 18 C 5.577723 2.406809 3.566663 5.044737 5.286403 19 C 5.778334 3.573365 2.345554 4.841569 5.065263 20 C 5.096118 4.063997 1.349307 3.786240 4.021466 21 C 2.868049 4.865616 3.263613 2.399340 3.203571 22 C 1.743708 5.002680 4.685252 2.898315 3.849536 23 C 1.714024 5.962362 7.068380 4.493978 5.398823 24 C 2.543261 6.132273 6.679313 4.928550 5.885528 25 C 3.989093 7.154896 7.740759 6.384830 7.345175 26 C 4.700822 8.026567 9.074646 7.347267 8.293482 27 C 6.077143 9.112087 10.125532 8.682326 9.635450 28 C 6.764244 9.413006 10.019506 9.154307 10.116571 29 C 6.302507 8.693335 8.837990 8.413328 9.367007 30 C 4.986085 7.548518 7.618156 7.027723 7.980340 31 C 8.197789 10.674686 11.283793 10.585256 11.547745 32 H 7.361217 6.705639 5.273934 4.631859 3.698059 33 H 7.418537 7.315737 2.691183 4.967174 4.657724 34 H 2.937157 2.588783 4.475636 2.434936 2.754502 35 H 6.193799 2.679307 4.498694 6.012966 6.304574 36 H 3.745042 5.611561 3.075759 3.328960 4.064922 37 H 2.444079 6.549900 8.098741 5.260724 6.107864 38 H 4.422184 8.032508 9.402987 7.198719 8.112100 39 H 6.774792 9.871643 11.138679 9.475011 10.415187 40 H 7.130328 9.177026 8.989401 9.034967 9.971967 41 H 4.923525 7.136692 6.697982 6.582540 7.508564 42 H 5.270314 6.515806 2.260345 3.356432 3.554518 43 H 4.715042 6.956379 3.797843 2.586180 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613638 6.142408 0.000000 10 N 15.679424 14.228788 13.668339 7.617103 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411914 12 C 1.322275 2.198669 1.340933 7.190757 14.595183 13 C 3.609399 2.432195 1.454953 4.901660 12.349664 14 C 4.488270 2.864498 2.437874 3.775627 11.377368 15 C 4.915409 3.691511 3.263982 3.600072 10.978092 16 C 5.555295 4.180267 4.192452 4.007741 11.111588 17 C 6.122096 5.108214 5.111468 4.807822 11.350966 18 C 6.361702 5.763184 5.466676 5.079999 11.219920 19 C 5.576892 5.237807 4.670612 5.041937 11.449536 20 C 4.686534 4.161519 3.462297 4.531250 11.492499 21 C 5.775038 4.321936 3.753618 2.410102 9.955210 22 C 7.085036 5.388710 5.041789 1.300437 8.874857 23 C 9.194625 7.251437 7.177771 2.308173 7.766681 24 C 9.301471 7.561520 7.250258 1.377886 6.863522 25 C 10.628112 8.973853 8.577750 2.459863 5.388411 26 C 11.808445 10.036611 9.746768 3.743268 4.831439 27 C 13.042238 11.338126 10.981741 4.881278 3.509001 28 C 13.212302 11.681714 11.180698 5.072603 2.595985 29 C 12.179401 10.793791 10.188061 4.224947 3.509208 30 C 10.851721 9.419308 8.846540 2.838558 4.832664 31 C 14.573358 13.090206 12.553230 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564087 16.167352 33 H 2.153131 3.226282 2.128805 7.334076 14.511019 34 H 5.897566 4.200323 4.476088 4.094682 11.189429 35 H 7.399932 6.846999 6.547241 5.493401 10.938761 36 H 6.015436 4.867953 4.027127 2.570914 9.722684 37 H 10.054396 8.028687 8.069325 3.351733 7.732535 38 H 11.851644 9.951761 9.798050 4.099813 5.634582 39 H 13.955100 12.179469 11.888583 5.847263 3.488692 40 H 12.497611 11.269340 10.562901 4.858278 3.489140 41 H 10.071950 8.789802 8.115213 2.463298 5.650656 42 H 3.932037 3.305300 2.070214 4.945973 12.132887 43 H 4.146370 2.796718 2.086459 5.128184 12.457048 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622997 1.516489 0.000000 15 C 4.629358 4.123025 2.682800 1.561080 0.000000 16 C 5.025357 5.057733 3.890808 2.586367 1.481427 17 C 5.716838 5.738379 4.980422 3.819994 2.454095 18 C 6.261057 5.853377 5.294535 4.365568 2.817836 19 C 5.704939 4.907195 4.481130 3.867745 2.423448 20 C 4.782431 3.852321 3.153297 2.666037 1.471743 21 C 5.471571 4.789667 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881263 2.616003 2.671824 23 C 8.507118 8.406367 6.082138 4.783875 4.869881 24 C 8.797282 8.378394 6.037011 4.829445 4.722919 25 C 10.196239 9.648302 7.316578 6.184802 5.963676 26 C 11.282798 10.874398 8.502393 7.332007 7.178542 27 C 12.574578 12.065820 9.706659 8.583192 8.357225 28 C 12.881179 12.164770 9.877778 8.846277 8.505156 29 C 11.952393 11.092102 8.887333 7.932207 7.518668 30 C 10.587289 9.787443 7.557554 6.560834 6.186040 31 C 14.280102 13.503414 11.240093 10.244280 9.867152 32 H 1.080356 3.137476 4.463971 4.873773 5.391559 33 H 3.152772 1.080371 2.872422 4.072031 4.445605 34 H 5.138615 5.500284 4.171082 2.766557 2.224155 35 H 7.323288 6.900830 6.326378 5.359048 3.800848 36 H 5.939381 4.879087 2.758614 2.181423 2.210489 37 H 9.279957 9.329147 7.023076 5.722476 5.843462 38 H 11.212690 10.992874 8.606477 7.387100 7.346759 39 H 13.428541 13.008394 10.625813 9.478730 9.294170 40 H 12.381021 11.369774 9.269520 8.414316 7.924069 41 H 9.909866 8.972070 6.838870 5.934360 5.485582 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901952 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635645 3.735154 4.064129 3.638578 2.650383 22 C 3.088375 4.139087 4.661242 4.591741 3.875061 23 C 4.716079 5.576927 6.322555 6.625166 6.135164 24 C 4.820136 5.567389 6.005886 6.185863 5.769734 25 C 6.075366 6.647396 6.897924 7.102209 6.835452 26 C 7.137289 7.690044 8.054434 8.375514 8.134653 27 C 8.345800 8.795597 9.026705 9.347302 9.197999 28 C 8.632331 8.989484 8.995031 9.218612 9.148842 29 C 7.788973 8.126718 7.985643 8.088027 8.024950 30 C 6.479215 6.917404 6.872311 6.948536 6.786096 31 C 9.998308 10.283585 10.205803 10.433523 10.432291 32 H 5.543514 6.153886 6.823966 6.425036 5.615833 33 H 5.554503 6.156377 6.029316 4.912832 3.903068 34 H 1.082996 2.110159 3.400584 3.841913 3.432889 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477746 4.391172 4.382848 3.706782 2.727240 37 H 5.538695 6.343005 7.178177 7.586826 7.140619 38 H 7.180357 7.801950 8.350221 8.741360 8.442197 39 H 9.202652 9.649528 9.952707 10.335248 10.190318 40 H 8.292240 8.546529 8.225600 8.240484 8.248746 41 H 5.941823 6.361786 6.167785 6.101119 5.931777 42 H 4.316170 5.255655 5.274912 4.260176 2.958735 43 H 4.670119 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539919 1.475239 0.000000 26 C 6.101122 4.723525 3.020205 2.507346 1.401435 27 C 7.285831 5.975332 4.404331 3.778569 2.422152 28 C 7.450689 6.306146 5.207813 4.267555 2.792426 29 C 6.488094 5.517796 4.955988 3.765227 2.422361 30 C 5.126175 4.131393 3.775021 2.485998 1.400788 31 C 8.831465 7.726742 6.621621 5.705490 4.230372 32 H 6.296891 7.325055 9.051816 9.462794 10.891224 33 H 5.004974 6.456936 8.791573 8.601665 9.775844 34 H 2.958144 3.053660 4.256839 4.663282 6.006620 35 H 4.883027 5.287800 6.704064 6.300516 7.007259 36 H 1.085502 2.132784 4.487669 3.915020 4.949385 37 H 4.931487 3.482851 1.080120 2.213144 2.946121 38 H 6.298746 4.843943 2.718317 2.735402 2.162880 39 H 8.231330 6.870256 5.065259 4.654260 3.406315 40 H 6.949035 6.155094 5.899659 4.635164 3.406707 41 H 4.468503 3.732852 4.043485 2.677252 2.147343 42 H 2.751395 4.143581 6.476907 6.201932 7.348828 43 H 3.087868 4.117737 6.093369 6.142525 7.422041 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914606 13.233877 13.614328 12.740359 11.365439 33 H 11.060150 12.182072 12.161555 11.015186 9.765942 34 H 6.922548 8.202514 8.661316 7.960820 6.634234 35 H 8.106504 8.962694 8.855243 7.870123 6.884273 36 H 6.273887 7.337896 7.316698 6.226674 4.934892 37 H 2.908717 4.244483 5.284204 5.315777 4.317748 38 H 1.084470 2.132749 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616839 9.731562 9.749151 8.657226 7.387761 43 H 8.526192 9.741947 9.984962 9.069939 7.752665 31 32 33 34 35 31 C 0.000000 32 H 15.026669 0.000000 33 H 13.451785 4.168978 0.000000 34 H 10.057396 5.527575 6.131627 0.000000 35 H 9.979697 7.853123 7.020158 4.186052 0.000000 36 H 8.635840 6.862489 4.858609 3.969168 5.131833 37 H 6.626471 9.746361 9.768491 4.951594 7.501940 38 H 4.586216 11.770024 11.276460 6.804680 8.462010 39 H 2.674240 14.047513 13.163609 8.978733 9.868467 40 H 2.674211 13.214396 11.195028 8.584119 8.048707 41 H 4.599807 10.737210 8.879365 6.247244 6.223811 42 H 11.057753 5.194290 2.568195 4.800132 6.248912 43 H 11.347463 4.809826 3.514357 4.755715 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627742 2.240345 0.000000 39 H 8.339303 4.694291 2.459224 0.000000 40 H 6.545424 6.338937 4.959201 4.302043 0.000000 41 H 4.125899 4.793276 4.296658 4.958209 2.482235 42 H 2.485726 7.482184 8.852012 10.702823 8.919476 43 H 3.242409 6.968748 8.563956 10.616096 9.503480 41 42 43 41 H 0.000000 42 H 6.563869 0.000000 43 H 7.116219 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4420215268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000011 0.000003 -0.000006 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3313 360. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000093 -0.000001020 2 9 0.000000283 0.000001451 -0.000000106 3 9 0.000000335 0.000001274 0.000000976 4 8 0.000000030 0.000000780 -0.000000555 5 1 0.000000200 0.000001133 -0.000001036 6 7 0.000000471 0.000002472 0.000000063 7 7 0.000000288 0.000001975 -0.000000461 8 7 0.000000320 0.000001518 0.000000158 9 7 -0.000000083 -0.000000628 -0.000000030 10 7 -0.000000555 -0.000003695 0.000000462 11 6 0.000000554 0.000002559 -0.000000433 12 6 0.000000208 0.000001912 0.000000396 13 6 0.000000207 0.000001010 -0.000000072 14 6 0.000000214 0.000000859 -0.000000116 15 6 -0.000000014 0.000000912 0.000000272 16 6 0.000000405 0.000000927 -0.000000087 17 6 0.000000059 0.000001357 0.000000138 18 6 0.000000259 0.000001127 0.000000799 19 6 0.000000359 0.000001115 0.000001183 20 6 0.000000162 0.000001178 0.000000740 21 6 -0.000000041 0.000000194 0.000000020 22 6 -0.000000056 -0.000000186 -0.000000292 23 6 -0.000000230 -0.000000797 -0.000000940 24 6 -0.000000201 -0.000001093 -0.000000405 25 6 -0.000000279 -0.000001637 -0.000000258 26 6 -0.000000359 -0.000001913 -0.000000637 27 6 -0.000000471 -0.000002812 -0.000000539 28 6 -0.000000425 -0.000002557 0.000000208 29 6 -0.000000281 -0.000002273 0.000000470 30 6 -0.000000255 -0.000001759 0.000000342 31 6 -0.000000686 -0.000003060 0.000000816 32 1 0.000000434 0.000002773 -0.000000672 33 1 0.000000397 0.000001854 0.000000795 34 1 0.000000093 0.000001007 -0.000000589 35 1 0.000000241 0.000001096 0.000001028 36 1 0.000000030 0.000000054 0.000000465 37 1 -0.000000258 -0.000001023 -0.000001346 38 1 -0.000000429 -0.000001948 -0.000001087 39 1 -0.000000553 -0.000002809 -0.000000647 40 1 -0.000000363 -0.000002318 0.000001104 41 1 -0.000000233 -0.000001453 0.000000685 42 1 0.000000161 0.000000755 0.000000446 43 1 0.000000109 0.000000759 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000055 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 214 DE= -4.97D-10 DEPred=-4.39D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00017 0.00145 0.00228 0.00252 0.00676 Eigenvalues --- 0.00897 0.01027 0.01304 0.01545 0.01681 Eigenvalues --- 0.01754 0.01813 0.01836 0.01956 0.01996 Eigenvalues --- 0.02070 0.02088 0.02114 0.02146 0.02159 Eigenvalues --- 0.02175 0.02207 0.02214 0.02287 0.02373 Eigenvalues --- 0.02436 0.02513 0.02610 0.02800 0.03069 Eigenvalues --- 0.03288 0.03476 0.03655 0.04848 0.05250 Eigenvalues --- 0.05452 0.05637 0.06206 0.06564 0.06877 Eigenvalues --- 0.07172 0.07885 0.08616 0.09880 0.11051 Eigenvalues --- 0.11734 0.12498 0.13505 0.14195 0.14763 Eigenvalues --- 0.14921 0.15124 0.15762 0.15884 0.15978 Eigenvalues --- 0.16029 0.17144 0.17402 0.18362 0.20252 Eigenvalues --- 0.20780 0.21604 0.22157 0.22553 0.22596 Eigenvalues --- 0.23341 0.23616 0.23862 0.24158 0.24285 Eigenvalues --- 0.24897 0.25988 0.27397 0.27588 0.28112 Eigenvalues --- 0.29004 0.29359 0.30116 0.31070 0.31715 Eigenvalues --- 0.32408 0.33051 0.33968 0.34322 0.34664 Eigenvalues --- 0.34770 0.35018 0.35265 0.35333 0.35412 Eigenvalues --- 0.35461 0.35564 0.35664 0.35820 0.35904 Eigenvalues --- 0.36238 0.37140 0.37179 0.39388 0.41649 Eigenvalues --- 0.42672 0.42980 0.43507 0.45726 0.45859 Eigenvalues --- 0.46283 0.47242 0.48211 0.48549 0.49472 Eigenvalues --- 0.50459 0.51215 0.51743 0.51780 0.52864 Eigenvalues --- 0.53974 0.56131 0.56532 0.60353 0.60619 Eigenvalues --- 0.62503 0.66433 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.17351838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94313 0.05687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94956 -0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 0.00000 1.90418 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 0.00000 -0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 -0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 0.00000 -0.00000 0.00000 0.00000 2.10861 A26 2.03184 0.00000 0.00000 0.00000 0.00000 2.03184 A27 2.14731 -0.00000 0.00000 -0.00000 -0.00000 2.14731 A28 1.94764 0.00000 -0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 -0.00000 -0.00000 0.00000 -0.00000 2.07649 A30 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 -0.00000 0.00000 0.00000 2.08542 A33 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 0.00000 -0.00000 2.01782 A38 2.06518 -0.00000 0.00000 -0.00000 0.00000 2.06518 A39 2.18079 -0.00000 0.00000 -0.00000 0.00000 2.18079 A40 2.15296 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0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.809769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649317 5.299968 7.297969 2 9 0 -1.111973 7.919092 3.843894 3 9 0 3.888060 9.620472 3.884609 4 8 0 3.115810 5.624273 4.903863 5 1 0 3.257109 5.387580 3.965579 6 7 0 5.254089 7.458835 0.949423 7 7 0 4.347804 6.054533 2.457119 8 7 0 4.950358 7.089332 3.081324 9 7 0 2.054747 7.542572 8.479398 10 7 0 -0.391116 9.414539 15.446016 11 6 0 4.553206 6.322033 1.180071 12 6 0 5.482222 7.915788 2.169079 13 6 0 4.939610 7.173822 4.533782 14 6 0 3.540214 6.926807 5.063321 15 6 0 2.419426 8.004974 4.927824 16 6 0 1.063705 7.508258 4.596283 17 6 0 0.116938 8.358530 4.155729 18 6 0 0.344898 9.789905 4.256588 19 6 0 1.632378 10.179339 4.202711 20 6 0 2.658100 9.344011 4.365645 21 6 0 3.076226 7.577509 6.296750 22 6 0 2.297371 6.917379 7.365216 23 6 0 1.011243 5.521772 8.873260 24 6 0 1.324755 6.764748 9.351563 25 6 0 0.953785 7.318423 10.667677 26 6 0 0.291907 6.537726 11.624991 27 6 0 -0.057180 7.071938 12.854916 28 6 0 0.257859 8.405322 13.143962 29 6 0 0.921900 9.194989 12.199119 30 6 0 1.265328 8.650033 10.970932 31 6 0 -0.101661 8.964292 14.419105 32 1 0 4.184395 5.675257 0.397238 33 1 0 6.010565 8.819260 2.437025 34 1 0 0.834918 6.457470 4.724276 35 1 0 -0.486987 10.425693 4.554552 36 1 0 3.703391 8.371736 6.689408 37 1 0 0.448314 4.732542 9.349586 38 1 0 0.048896 5.501814 11.415447 39 1 0 -0.568931 6.464292 13.592533 40 1 0 1.163527 10.226483 12.429737 41 1 0 1.779058 9.252208 10.231237 42 1 0 5.326244 8.148665 4.819802 43 1 0 5.585176 6.391786 4.942439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139568 0.000000 3 F 5.943884 5.281732 0.000000 4 O 2.826219 4.925837 4.195814 0.000000 5 H 3.701013 5.050964 4.280424 0.977941 0.000000 6 N 7.613089 7.008320 3.892817 4.855456 4.168360 7 N 5.593302 5.933708 3.868465 2.772993 1.977345 8 N 5.646130 6.166188 2.860143 2.972139 2.558311 9 N 2.566987 5.626525 5.365706 4.194064 5.144340 10 N 9.353275 11.720292 12.329635 11.738894 12.701433 11 C 6.848785 6.460712 4.317018 4.052111 3.211249 12 C 6.916587 6.803559 2.896608 4.281354 3.817116 13 C 4.688079 6.136206 2.741037 2.421633 2.518794 14 C 3.348992 4.910649 2.960775 1.379181 1.911650 15 C 3.678004 3.695004 2.419715 2.480577 2.911766 16 C 3.538162 2.338472 3.597904 2.802702 3.115459 17 C 4.645068 1.341853 3.985897 4.126633 4.327052 18 C 5.577727 2.406809 3.566662 5.044740 5.286410 19 C 5.778336 3.573364 2.345554 4.841571 5.065268 20 C 5.096121 4.063996 1.349307 3.786242 4.021469 21 C 2.868048 4.865613 3.263618 2.399339 3.203571 22 C 1.743707 5.002675 4.685257 2.898313 3.849535 23 C 1.714024 5.962357 7.068385 4.493976 5.398820 24 C 2.543260 6.132256 6.679318 4.928549 5.885526 25 C 3.989093 7.154870 7.740763 6.384829 7.345174 26 C 4.700822 8.026489 9.074644 7.347270 8.293483 27 C 6.077144 9.112012 10.125530 8.682329 9.635450 28 C 6.764245 9.412976 10.019509 9.154307 10.116570 29 C 6.302508 8.693350 8.837999 8.413324 9.367004 30 C 4.986085 7.548543 7.618166 7.027718 7.980336 31 C 8.197791 10.674655 11.283796 10.585257 11.547745 32 H 7.361219 6.705651 5.273926 4.631862 3.698063 33 H 7.418536 7.315745 2.691183 4.967176 4.657727 34 H 2.937167 2.588782 4.475635 2.434941 2.754505 35 H 6.193802 2.679308 4.498694 6.012969 6.304580 36 H 3.745040 5.611556 3.075767 3.328960 4.064924 37 H 2.444077 6.549903 8.098746 5.260719 6.107859 38 H 4.422185 8.032388 9.402981 7.198728 8.112103 39 H 6.774793 9.871540 11.138673 9.475016 10.415188 40 H 7.130329 9.177072 8.989413 9.034961 9.971963 41 H 4.923525 7.136764 6.697999 6.582532 7.508559 42 H 5.270311 6.515806 2.260348 3.356432 3.554519 43 H 4.715037 6.956383 3.797845 2.586181 2.717090 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613639 6.142409 0.000000 10 N 15.679424 14.228790 13.668341 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411915 12 C 1.322276 2.198668 1.340933 7.190758 14.595184 13 C 3.609399 2.432195 1.454953 4.901662 12.349668 14 C 4.488271 2.864499 2.437874 3.775628 11.377370 15 C 4.915410 3.691511 3.263982 3.600068 10.978087 16 C 5.555300 4.180269 4.192454 4.007733 11.111576 17 C 6.122106 5.108220 5.111474 4.807807 11.350941 18 C 6.361713 5.763190 5.466681 5.079982 11.219889 19 C 5.576901 5.237811 4.670615 5.041923 11.449513 20 C 4.686536 4.161519 3.462298 4.531246 11.492490 21 C 5.775040 4.321937 3.753619 2.410102 9.955210 22 C 7.085037 5.388710 5.041789 1.300436 8.874858 23 C 9.194626 7.251437 7.177770 2.308173 7.766684 24 C 9.301472 7.561521 7.250259 1.377886 6.863524 25 C 10.628113 8.973854 8.577752 2.459863 5.388413 26 C 11.808448 10.036616 9.746778 3.743271 4.831440 27 C 13.042240 11.338130 10.981750 4.881279 3.509002 28 C 13.212302 11.681716 11.180700 5.072603 2.595986 29 C 12.179399 10.793788 10.188055 4.224944 3.509210 30 C 10.851719 9.419305 8.846533 2.838555 4.832666 31 C 14.573359 13.090208 12.553232 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564087 16.167352 33 H 2.153131 3.226282 2.128805 7.334078 14.511021 34 H 5.897569 4.200325 4.476090 4.094677 11.189421 35 H 7.399943 6.847005 6.547246 5.493380 10.938721 36 H 6.015437 4.867954 4.027128 2.570915 9.722686 37 H 10.054396 8.028685 8.069322 3.351734 7.732542 38 H 11.851651 9.951771 9.798068 4.099819 5.634583 39 H 13.955104 12.179476 11.888597 5.847266 3.488692 40 H 12.497607 11.269335 10.562889 4.858274 3.489141 41 H 10.071946 8.789795 8.115198 2.463290 5.650658 42 H 3.932036 3.305300 2.070213 4.945976 12.132892 43 H 4.146371 2.796720 2.086459 5.128188 12.457056 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537077 0.000000 14 C 4.058514 3.622998 1.516488 0.000000 15 C 4.629359 4.123026 2.682799 1.561080 0.000000 16 C 5.025361 5.057736 3.890809 2.586369 1.481427 17 C 5.716847 5.738386 4.980424 3.819997 2.454095 18 C 6.261066 5.853384 5.294536 4.365569 2.817836 19 C 5.704945 4.907201 4.481130 3.867745 2.423447 20 C 4.782432 3.852322 3.153297 2.666037 1.471744 21 C 5.471572 4.789668 2.596771 1.469710 1.577362 22 C 6.610541 6.175753 3.881264 2.616002 2.671823 23 C 8.507119 8.406367 6.082138 4.783874 4.869881 24 C 8.797283 8.378395 6.037014 4.829446 4.722916 25 C 10.196239 9.648303 7.316582 6.184803 5.963671 26 C 11.282799 10.874405 8.502412 7.332012 7.178524 27 C 12.574579 12.065826 9.706676 8.583197 8.357208 28 C 12.881179 12.164771 9.877782 8.846277 8.505150 29 C 11.952393 11.092096 8.887323 7.932203 7.518674 30 C 10.587289 9.787437 7.557542 6.560830 6.186049 31 C 14.280103 13.503416 11.240098 10.244281 9.867147 32 H 1.080356 3.137476 4.463972 4.873774 5.391559 33 H 3.152772 1.080372 2.872421 4.072031 4.445607 34 H 5.138618 5.500287 4.171084 2.766560 2.224156 35 H 7.323298 6.900837 6.326378 5.359048 3.800848 36 H 5.939382 4.879088 2.758615 2.181423 2.210488 37 H 9.279957 9.329146 7.023073 5.722474 5.843464 38 H 11.212693 10.992889 8.606509 7.387111 7.346732 39 H 13.428542 13.008405 10.625838 9.478737 9.294147 40 H 12.381019 11.369764 9.269501 8.414309 7.924083 41 H 9.909865 8.972058 6.838843 5.934351 5.485604 42 H 4.145095 2.665500 1.087020 2.177646 2.912371 43 H 3.901953 3.166182 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635644 3.735151 4.064124 3.638573 2.650383 22 C 3.088374 4.139083 4.661236 4.591735 3.875061 23 C 4.716079 5.576923 6.322549 6.625162 6.135165 24 C 4.820128 5.567374 6.005869 6.185850 5.769731 25 C 6.075355 6.647375 6.897900 7.102190 6.835445 26 C 7.137250 7.689981 8.054367 8.375467 8.134631 27 C 8.345764 8.795538 9.026641 9.347256 9.197977 28 C 8.632318 8.989459 8.995002 9.218590 9.148833 29 C 7.788985 8.126731 7.985653 8.088032 8.024956 30 C 6.479232 6.917425 6.872329 6.948548 6.786106 31 C 9.998297 10.283560 10.205772 10.433500 10.432283 32 H 5.543517 6.153895 6.823976 6.425043 5.615833 33 H 5.554507 6.156383 6.029324 4.912838 3.903070 34 H 1.082996 2.110159 3.400584 3.841912 3.432889 35 H 3.304212 2.190193 1.088596 2.162450 3.331260 36 H 3.477744 4.391167 4.382840 3.706775 2.727238 37 H 5.538699 6.343008 7.178178 7.586826 7.140621 38 H 7.180295 7.801856 8.350125 8.741294 8.442164 39 H 9.202602 9.649447 9.952620 10.335187 10.190289 40 H 8.292268 8.546567 8.225638 8.240509 8.248763 41 H 5.941868 6.361847 6.167849 6.101164 5.931805 42 H 4.316169 5.255655 5.274911 4.260174 2.958733 43 H 4.670121 5.864182 6.283162 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539919 1.475239 0.000000 26 C 6.101125 4.723527 3.020204 2.507347 1.401435 27 C 7.285834 5.975333 4.404331 3.778570 2.422152 28 C 7.450689 6.306147 5.207816 4.267556 2.792427 29 C 6.488091 5.517794 4.955991 3.765228 2.422361 30 C 5.126172 4.131391 3.775024 2.485998 1.400788 31 C 8.831465 7.726743 6.621624 5.705492 4.230374 32 H 6.296892 7.325056 9.051817 9.462794 10.891223 33 H 5.004974 6.456936 8.791573 8.601667 9.775846 34 H 2.958145 3.053662 4.256840 4.663277 6.006612 35 H 4.883021 5.287792 6.704056 6.300495 7.007228 36 H 1.085502 2.132783 4.487668 3.915021 4.949386 37 H 4.931487 3.482851 1.080120 2.213146 2.946124 38 H 6.298753 4.843948 2.718313 2.735404 2.162881 39 H 8.231335 6.870259 5.065258 4.654261 3.406316 40 H 6.949029 6.155091 5.899663 4.635165 3.406708 41 H 4.468495 3.732848 4.043488 2.677251 2.147343 42 H 2.751395 4.143582 6.476907 6.201935 7.348832 43 H 3.087868 4.117737 6.093369 6.142529 7.422047 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437947 2.455450 3.722541 32 H 11.914602 13.233874 13.614327 12.740361 11.365441 33 H 11.060161 12.182082 12.161557 11.015179 9.765934 34 H 6.922512 8.202483 8.661307 7.960833 6.634252 35 H 8.106421 8.962614 8.855205 7.870134 6.884294 36 H 6.273898 7.337906 7.316699 6.226665 4.934881 37 H 2.908714 4.244483 5.284210 5.315784 4.317755 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147220 1.083366 42 H 8.616860 9.731580 9.749155 8.657214 7.387747 43 H 8.526224 9.741975 9.984969 9.069923 7.752645 31 32 33 34 35 31 C 0.000000 32 H 15.026669 0.000000 33 H 13.451787 4.168979 0.000000 34 H 10.057388 5.527577 6.131630 0.000000 35 H 9.979658 7.853134 7.020166 4.186052 0.000000 36 H 8.635842 6.862490 4.858610 3.969168 5.131824 37 H 6.626478 9.746361 9.768490 4.951599 7.501940 38 H 4.586217 11.770020 11.276480 6.804622 8.461893 39 H 2.674241 14.047509 13.163624 8.978688 9.868359 40 H 2.674212 13.214399 11.195014 8.584147 8.048753 41 H 4.599808 10.737214 8.879349 6.247286 6.223887 42 H 11.057758 5.194289 2.568193 4.800133 6.248909 43 H 11.347471 4.809828 3.514354 4.755719 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627762 2.240334 0.000000 39 H 8.339317 4.694289 2.459223 0.000000 40 H 6.545409 6.338946 4.959202 4.302044 0.000000 41 H 4.125875 4.793284 4.296658 4.958209 2.482235 42 H 2.485727 7.482181 8.852048 10.702851 8.919453 43 H 3.242410 6.968744 8.564011 10.616140 9.503448 41 42 43 41 H 0.000000 42 H 6.563838 0.000000 43 H 7.116174 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421293254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000066 -0.000048 0.000033 Rot= 1.000000 0.000001 -0.000000 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2839 1707. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2138 1792. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000281 -0.000001123 2 9 0.000000334 0.000001464 -0.000000083 3 9 0.000000311 0.000001267 0.000001060 4 8 0.000000118 0.000000942 -0.000000757 5 1 0.000000194 0.000001293 -0.000000947 6 7 0.000000464 0.000002702 0.000000471 7 7 0.000000157 0.000001699 -0.000000377 8 7 0.000000382 0.000001716 -0.000000051 9 7 -0.000000265 -0.000000680 0.000000127 10 7 -0.000000658 -0.000003521 0.000000782 11 6 0.000000447 0.000002454 -0.000000323 12 6 0.000000485 0.000001890 0.000000023 13 6 0.000000217 0.000000911 -0.000000028 14 6 -0.000000122 0.000000744 -0.000000116 15 6 0.000000212 0.000001000 0.000000025 16 6 0.000000052 0.000001003 -0.000000093 17 6 0.000000168 0.000001033 0.000000139 18 6 0.000000410 0.000001308 0.000000877 19 6 0.000000264 0.000001210 0.000000974 20 6 0.000000101 0.000000976 0.000000850 21 6 0.000000322 0.000000238 0.000000146 22 6 -0.000000174 -0.000000275 -0.000000343 23 6 -0.000000174 -0.000000729 -0.000001033 24 6 -0.000000198 -0.000001040 -0.000000359 25 6 -0.000000302 -0.000001627 -0.000000269 26 6 -0.000000353 -0.000002016 -0.000000485 27 6 -0.000000481 -0.000002204 -0.000000309 28 6 -0.000000463 -0.000002551 0.000000357 29 6 -0.000000475 -0.000002424 0.000000717 30 6 -0.000000372 -0.000001623 0.000000526 31 6 -0.000000352 -0.000003612 -0.000000234 32 1 0.000000475 0.000002784 -0.000000669 33 1 0.000000290 0.000001767 0.000000795 34 1 0.000000178 0.000000972 -0.000000561 35 1 0.000000173 0.000001101 0.000001037 36 1 0.000000086 0.000000040 0.000000468 37 1 -0.000000264 -0.000000973 -0.000001348 38 1 -0.000000360 -0.000001901 -0.000001090 39 1 -0.000000518 -0.000002823 -0.000000733 40 1 -0.000000348 -0.000002432 0.000001055 41 1 -0.000000156 -0.000001427 0.000000683 42 1 0.000000180 0.000000888 0.000000504 43 1 0.000000093 0.000000737 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003612 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000073 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 215 DE= 2.86D-11 DEPred=-4.81D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00012 0.00185 0.00241 0.00248 0.00721 Eigenvalues --- 0.00896 0.01069 0.01274 0.01571 0.01690 Eigenvalues --- 0.01740 0.01832 0.01861 0.01965 0.02007 Eigenvalues --- 0.02073 0.02090 0.02098 0.02146 0.02159 Eigenvalues --- 0.02182 0.02205 0.02223 0.02287 0.02373 Eigenvalues --- 0.02442 0.02493 0.02607 0.02788 0.03159 Eigenvalues --- 0.03416 0.03454 0.03843 0.04824 0.05226 Eigenvalues --- 0.05476 0.05638 0.06196 0.06680 0.07153 Eigenvalues --- 0.07272 0.08014 0.08684 0.09793 0.11043 Eigenvalues --- 0.12073 0.12827 0.13676 0.14116 0.14621 Eigenvalues --- 0.14932 0.15203 0.15772 0.15895 0.15979 Eigenvalues --- 0.16012 0.17186 0.17487 0.18330 0.20687 Eigenvalues --- 0.20970 0.21617 0.22120 0.22567 0.22634 Eigenvalues --- 0.23538 0.23780 0.23862 0.24136 0.24306 Eigenvalues --- 0.25003 0.25929 0.27117 0.27740 0.28216 Eigenvalues --- 0.29306 0.29785 0.30380 0.30687 0.31725 Eigenvalues --- 0.32460 0.33194 0.34005 0.34347 0.34709 Eigenvalues --- 0.34789 0.35062 0.35269 0.35388 0.35409 Eigenvalues --- 0.35458 0.35555 0.35796 0.35829 0.35937 Eigenvalues --- 0.36345 0.37252 0.37494 0.39288 0.41581 Eigenvalues --- 0.42684 0.43101 0.43416 0.45580 0.45837 Eigenvalues --- 0.46238 0.47499 0.48278 0.48444 0.49553 Eigenvalues --- 0.50706 0.51207 0.51589 0.51860 0.52637 Eigenvalues --- 0.53715 0.56107 0.56263 0.60061 0.60540 Eigenvalues --- 0.62421 0.66623 1.29174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.29809764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55996 0.44004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79501 -0.00000 -0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 0.00000 0.00000 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 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0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.300935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649303 5.299972 7.297964 2 9 0 -1.111968 7.919107 3.843884 3 9 0 3.888073 9.620471 3.884620 4 8 0 3.115800 5.624275 4.903860 5 1 0 3.257101 5.387582 3.965575 6 7 0 5.254091 7.458830 0.949426 7 7 0 4.347802 6.054528 2.457120 8 7 0 4.950358 7.089326 3.081326 9 7 0 2.054745 7.542572 8.479399 10 7 0 -0.391113 9.414533 15.446020 11 6 0 4.553206 6.322029 1.180073 12 6 0 5.482224 7.915782 2.169082 13 6 0 4.939608 7.173814 4.533784 14 6 0 3.540210 6.926806 5.063321 15 6 0 2.419427 8.004979 4.927825 16 6 0 1.063705 7.508267 4.596282 17 6 0 0.116943 8.358541 4.155722 18 6 0 0.344908 9.789915 4.256578 19 6 0 1.632390 10.179346 4.202705 20 6 0 2.658108 9.344014 4.365646 21 6 0 3.076225 7.577508 6.296751 22 6 0 2.297365 6.917380 7.365215 23 6 0 1.011230 5.521777 8.873256 24 6 0 1.324750 6.764750 9.351563 25 6 0 0.953783 7.318423 10.667678 26 6 0 0.291940 6.537713 11.625006 27 6 0 -0.057147 7.071924 12.854931 28 6 0 0.257861 8.405318 13.143965 29 6 0 0.921870 9.194997 12.199110 30 6 0 1.265296 8.650043 10.970921 31 6 0 -0.101658 8.964286 14.419108 32 1 0 4.184395 5.675254 0.397239 33 1 0 6.010568 8.819253 2.437029 34 1 0 0.834914 6.457480 4.724277 35 1 0 -0.486976 10.425707 4.554536 36 1 0 3.703394 8.371731 6.689410 37 1 0 0.448293 4.732551 9.349580 38 1 0 0.048957 5.501793 11.415472 39 1 0 -0.568871 6.464269 13.592559 40 1 0 1.163473 10.226498 12.429719 41 1 0 1.779002 9.252227 10.231216 42 1 0 5.326247 8.148655 4.819806 43 1 0 5.585169 6.391773 4.942440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139568 0.000000 3 F 5.943881 5.281734 0.000000 4 O 2.826220 4.925833 4.195813 0.000000 5 H 3.701014 5.050960 4.280424 0.977941 0.000000 6 N 7.613088 7.008314 3.892822 4.855454 4.168357 7 N 5.593302 5.933706 3.868469 2.772992 1.977343 8 N 5.646130 6.166184 2.860144 2.972139 2.558309 9 N 2.566988 5.626531 5.365701 4.194065 5.144341 10 N 9.353273 11.720303 12.329632 11.738894 12.701433 11 C 6.848785 6.460708 4.317024 4.052110 3.211247 12 C 6.916587 6.803554 2.896611 4.281353 3.817113 13 C 4.688079 6.136205 2.741035 2.421633 2.518793 14 C 3.348992 4.910647 2.960773 1.379180 1.911650 15 C 3.678004 3.695004 2.419714 2.480577 2.911767 16 C 3.538159 2.338472 3.597906 2.802699 3.115458 17 C 4.645068 1.341853 3.985898 4.126630 4.327048 18 C 5.577729 2.406809 3.566662 5.044738 5.286406 19 C 5.778339 3.573365 2.345554 4.841570 5.065266 20 C 5.096121 4.063997 1.349307 3.786241 4.021468 21 C 2.868048 4.865615 3.263614 2.399340 3.203571 22 C 1.743708 5.002677 4.685253 2.898314 3.849536 23 C 1.714024 5.962361 7.068381 4.493976 5.398822 24 C 2.543261 6.132264 6.679314 4.928550 5.885527 25 C 3.989093 7.154881 7.740760 6.384829 7.345175 26 C 4.700822 8.026523 9.074643 7.347268 8.293483 27 C 6.077143 9.112044 10.125529 8.682328 9.635450 28 C 6.764245 9.412988 10.019506 9.154307 10.116571 29 C 6.302508 8.693342 8.837994 8.413326 9.367006 30 C 4.986085 7.548531 7.618160 7.027721 7.980339 31 C 8.197790 10.674666 11.283793 10.585257 11.547745 32 H 7.361219 6.705647 5.273933 4.631860 3.698061 33 H 7.418535 7.315739 2.691182 4.967175 4.657725 34 H 2.937162 2.588783 4.475636 2.434938 2.754506 35 H 6.193807 2.679307 4.498694 6.012967 6.304577 36 H 3.745041 5.611560 3.075761 3.328960 4.064923 37 H 2.444078 6.549904 8.098743 5.260721 6.107862 38 H 4.422184 8.032441 9.402981 7.198723 8.112101 39 H 6.774792 9.871585 11.138674 9.475014 10.415188 40 H 7.130329 9.177050 8.989407 9.034964 9.971966 41 H 4.923526 7.136731 6.697990 6.582537 7.508563 42 H 5.270311 6.515807 2.260345 3.356432 3.554518 43 H 4.715036 6.956380 3.797843 2.586180 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613640 6.142410 0.000000 10 N 15.679425 14.228790 13.668341 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411915 12 C 1.322275 2.198669 1.340933 7.190758 14.595185 13 C 3.609399 2.432195 1.454953 4.901662 12.349668 14 C 4.488271 2.864499 2.437875 3.775628 11.377369 15 C 4.915411 3.691513 3.263983 3.600068 10.978088 16 C 5.555299 4.180271 4.192454 4.007734 11.111578 17 C 6.122100 5.108218 5.111471 4.807813 11.350950 18 C 6.361705 5.763187 5.466678 5.079991 11.219904 19 C 5.576895 5.237810 4.670613 5.041931 11.449526 20 C 4.686535 4.161521 3.462298 4.531247 11.492494 21 C 5.775039 4.321938 3.753619 2.410102 9.955210 22 C 7.085037 5.388711 5.041789 1.300437 8.874857 23 C 9.194625 7.251437 7.177771 2.308173 7.766682 24 C 9.301472 7.561521 7.250259 1.377886 6.863523 25 C 10.628113 8.973854 8.577752 2.459863 5.388411 26 C 11.808447 10.036614 9.746774 3.743269 4.831439 27 C 13.042240 11.338128 10.981747 4.881279 3.509001 28 C 13.212303 11.681716 11.180700 5.072603 2.595985 29 C 12.179401 10.793791 10.188059 4.224945 3.509209 30 C 10.851721 9.419308 8.846538 2.838557 4.832664 31 C 14.573359 13.090208 12.553232 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167353 33 H 2.153130 3.226282 2.128805 7.334077 14.511021 34 H 5.897570 4.200328 4.476092 4.094674 11.189418 35 H 7.399935 6.847002 6.547243 5.493393 10.938743 36 H 6.015437 4.867954 4.027127 2.570916 9.722686 37 H 10.054396 8.028686 8.069323 3.351734 7.732537 38 H 11.851647 9.951767 9.798060 4.099816 5.634582 39 H 13.955102 12.179474 11.888591 5.847265 3.488692 40 H 12.497611 11.269339 10.562897 4.858276 3.489140 41 H 10.071949 8.789800 8.115206 2.463294 5.650656 42 H 3.932037 3.305300 2.070214 4.945976 12.132892 43 H 4.146370 2.796717 2.086459 5.128188 12.457055 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622998 1.516489 0.000000 15 C 4.629361 4.123026 2.682800 1.561080 0.000000 16 C 5.025362 5.057735 3.890808 2.586368 1.481427 17 C 5.716844 5.738381 4.980423 3.819995 2.454095 18 C 6.261062 5.853378 5.294535 4.365568 2.817836 19 C 5.704942 4.907195 4.481130 3.867745 2.423448 20 C 4.782433 3.852321 3.153297 2.666037 1.471743 21 C 5.471572 4.789668 2.596771 1.469709 1.577363 22 C 6.610541 6.175754 3.881264 2.616002 2.671823 23 C 8.507119 8.406367 6.082138 4.783874 4.869881 24 C 8.797283 8.378395 6.037013 4.829446 4.722917 25 C 10.196239 9.648303 7.316581 6.184803 5.963672 26 C 11.282798 10.874402 8.502404 7.332009 7.178531 27 C 12.574579 12.065824 9.706670 8.583195 8.357214 28 C 12.881180 12.164772 9.877782 8.846277 8.505151 29 C 11.952394 11.092100 8.887329 7.932205 7.518671 30 C 10.587291 9.787441 7.557549 6.560832 6.186044 31 C 14.280103 13.503416 11.240097 10.244281 9.867148 32 H 1.080356 3.137476 4.463971 4.873774 5.391562 33 H 3.152772 1.080371 2.872422 4.072031 4.445605 34 H 5.138622 5.500287 4.171084 2.766558 2.224155 35 H 7.323293 6.900831 6.326378 5.359048 3.800848 36 H 5.939383 4.879088 2.758615 2.181423 2.210489 37 H 9.279957 9.329146 7.023074 5.722475 5.843464 38 H 11.212691 10.992882 8.606495 7.387106 7.346743 39 H 13.428542 13.008400 10.625827 9.478734 9.294156 40 H 12.381022 11.369771 9.269512 8.414313 7.924076 41 H 9.909868 8.972065 6.838857 5.934356 5.485593 42 H 4.145096 2.665501 1.087020 2.177646 2.912373 43 H 3.901951 3.166183 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635645 3.735153 4.064129 3.638578 2.650384 22 C 3.088373 4.139086 4.661241 4.591740 3.875061 23 C 4.716079 5.576927 6.322556 6.625167 6.135165 24 C 4.820130 5.567381 6.005879 6.185859 5.769732 25 C 6.075357 6.647385 6.897913 7.102201 6.835448 26 C 7.137265 7.690009 8.054400 8.375491 8.134641 27 C 8.345777 8.795564 9.026672 9.347279 9.197987 28 C 8.632321 8.989469 8.995017 9.218603 9.148837 29 C 7.788977 8.126725 7.985651 8.088033 8.024954 30 C 6.479222 6.917415 6.872324 6.948545 6.786102 31 C 9.998299 10.283570 10.205788 10.433513 10.432287 32 H 5.543519 6.153893 6.823972 6.425041 5.615836 33 H 5.554504 6.156377 6.029316 4.912831 3.903067 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477745 4.391171 4.382847 3.706782 2.727240 37 H 5.538697 6.343009 7.178182 7.586829 7.140621 38 H 7.180320 7.801898 8.350171 8.741326 8.442178 39 H 9.202621 9.649482 9.952661 10.335217 10.190302 40 H 8.292253 8.546550 8.225624 8.240501 8.248756 41 H 5.941846 6.361820 6.167823 6.101147 5.931793 42 H 4.316170 5.255655 5.274912 4.260176 2.958735 43 H 4.670120 5.864180 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475239 0.000000 26 C 6.101124 4.723526 3.020204 2.507346 1.401435 27 C 7.285833 5.975332 4.404330 3.778569 2.422152 28 C 7.450690 6.306147 5.207814 4.267555 2.792427 29 C 6.488093 5.517795 4.955990 3.765227 2.422361 30 C 5.126174 4.131392 3.775023 2.485998 1.400788 31 C 8.831465 7.726742 6.621621 5.705490 4.230373 32 H 6.296893 7.325056 9.051817 9.462795 10.891224 33 H 5.004974 6.456936 8.791573 8.601666 9.775845 34 H 2.958143 3.053657 4.256836 4.663274 6.006610 35 H 4.883027 5.287800 6.704066 6.300510 7.007247 36 H 1.085502 2.132784 4.487669 3.915021 4.949387 37 H 4.931487 3.482851 1.080120 2.213145 2.946122 38 H 6.298749 4.843945 2.718314 2.735403 2.162880 39 H 8.231333 6.870257 5.065258 4.654260 3.406316 40 H 6.949033 6.155093 5.899661 4.635165 3.406708 41 H 4.468500 3.732850 4.043487 2.677252 2.147343 42 H 2.751396 4.143582 6.476907 6.201935 7.348832 43 H 3.087868 4.117737 6.093367 6.142528 7.422045 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437947 2.455449 3.722540 32 H 11.914604 13.233876 13.614329 12.740362 11.365442 33 H 11.060156 12.182078 12.161557 11.015184 9.765939 34 H 6.922522 8.202491 8.661305 7.960822 6.634239 35 H 8.106463 8.962654 8.855227 7.870134 6.884290 36 H 6.273894 7.337903 7.316700 6.226671 4.934887 37 H 2.908714 4.244482 5.284206 5.315780 4.317752 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616851 9.731573 9.749155 8.657222 7.387755 43 H 8.526210 9.741964 9.984968 9.069933 7.752656 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451787 4.168978 0.000000 34 H 10.057385 5.527582 6.131629 0.000000 35 H 9.979680 7.853129 7.020158 4.186052 0.000000 36 H 8.635842 6.862491 4.858609 3.969167 5.131832 37 H 6.626473 9.746361 9.768490 4.951594 7.501946 38 H 4.586216 11.770021 11.276471 6.804642 8.461950 39 H 2.674239 14.047511 13.163618 8.978702 9.868412 40 H 2.674211 13.214400 11.195023 8.584129 8.048737 41 H 4.599807 10.737214 8.879357 6.247263 6.223858 42 H 11.057758 5.194289 2.568195 4.800133 6.248912 43 H 11.347470 4.809826 3.514357 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627753 2.240337 0.000000 39 H 8.339312 4.694288 2.459224 0.000000 40 H 6.545418 6.338942 4.959201 4.302043 0.000000 41 H 4.125887 4.793280 4.296658 4.958209 2.482235 42 H 2.485726 7.482182 8.852032 10.702839 8.919467 43 H 3.242409 6.968744 8.563986 10.616121 9.503465 41 42 43 41 H 0.000000 42 H 6.563854 0.000000 43 H 7.116197 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4420422418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000028 0.000022 -0.000015 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2162 363. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000183 -0.000001009 2 9 0.000000256 0.000001395 -0.000000098 3 9 0.000000347 0.000001303 0.000000975 4 8 0.000000109 0.000000895 -0.000000789 5 1 0.000000174 0.000001246 -0.000000854 6 7 0.000000420 0.000002438 0.000000082 7 7 0.000000339 0.000001924 -0.000000581 8 7 0.000000246 0.000001531 0.000000106 9 7 -0.000000134 -0.000000669 -0.000000001 10 7 -0.000000579 -0.000003674 0.000000555 11 6 0.000000389 0.000002417 -0.000000355 12 6 0.000000390 0.000001991 0.000000410 13 6 0.000000131 0.000000957 0.000000078 14 6 0.000000168 0.000000776 -0.000000165 15 6 0.000000155 0.000000745 0.000000214 16 6 0.000000166 0.000001040 -0.000000131 17 6 0.000000236 0.000001416 0.000000171 18 6 0.000000247 0.000001122 0.000000854 19 6 0.000000170 0.000001240 0.000001078 20 6 0.000000214 0.000001090 0.000000826 21 6 0.000000048 0.000000215 -0.000000010 22 6 -0.000000055 -0.000000195 -0.000000260 23 6 -0.000000203 -0.000000829 -0.000000980 24 6 -0.000000215 -0.000001002 -0.000000430 25 6 -0.000000305 -0.000001580 -0.000000183 26 6 -0.000000370 -0.000001977 -0.000000687 27 6 -0.000000543 -0.000002759 -0.000000478 28 6 -0.000000435 -0.000002700 0.000000130 29 6 -0.000000230 -0.000002145 0.000000450 30 6 -0.000000251 -0.000001849 0.000000339 31 6 -0.000000641 -0.000003029 0.000000766 32 1 0.000000444 0.000002796 -0.000000669 33 1 0.000000391 0.000001886 0.000000847 34 1 0.000000140 0.000000955 -0.000000589 35 1 0.000000296 0.000001063 0.000001003 36 1 0.000000044 0.000000066 0.000000459 37 1 -0.000000247 -0.000001026 -0.000001382 38 1 -0.000000426 -0.000001871 -0.000001061 39 1 -0.000000582 -0.000002820 -0.000000679 40 1 -0.000000328 -0.000002355 0.000001109 41 1 -0.000000190 -0.000001443 0.000000725 42 1 0.000000175 0.000000824 0.000000485 43 1 0.000000122 0.000000776 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000052 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 216 DE= -5.46D-12 DEPred=-5.30D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00015 0.00146 0.00218 0.00249 0.00714 Eigenvalues --- 0.00870 0.01059 0.01277 0.01520 0.01652 Eigenvalues --- 0.01706 0.01828 0.01875 0.01954 0.01997 Eigenvalues --- 0.02071 0.02074 0.02099 0.02143 0.02159 Eigenvalues --- 0.02182 0.02206 0.02218 0.02241 0.02338 Eigenvalues --- 0.02430 0.02510 0.02581 0.02661 0.03067 Eigenvalues --- 0.03296 0.03451 0.03908 0.04891 0.05226 Eigenvalues --- 0.05471 0.05600 0.06016 0.06333 0.06961 Eigenvalues --- 0.07181 0.07601 0.08703 0.09813 0.10887 Eigenvalues --- 0.11724 0.12720 0.13702 0.14114 0.14704 Eigenvalues --- 0.14926 0.15358 0.15774 0.15882 0.15971 Eigenvalues --- 0.16037 0.16942 0.17278 0.18182 0.20721 Eigenvalues --- 0.20911 0.21581 0.22126 0.22403 0.22586 Eigenvalues --- 0.23305 0.23565 0.23764 0.24083 0.24211 Eigenvalues --- 0.24892 0.25905 0.27192 0.27694 0.28225 Eigenvalues --- 0.28839 0.29209 0.30469 0.31083 0.31709 Eigenvalues --- 0.32285 0.33309 0.34265 0.34420 0.34518 Eigenvalues --- 0.34691 0.35008 0.35245 0.35323 0.35417 Eigenvalues --- 0.35443 0.35601 0.35782 0.35856 0.35947 Eigenvalues --- 0.36386 0.37309 0.37908 0.38918 0.40882 Eigenvalues --- 0.42375 0.42736 0.43280 0.45527 0.45875 Eigenvalues --- 0.46058 0.47729 0.48225 0.48648 0.49803 Eigenvalues --- 0.50785 0.51384 0.51707 0.51947 0.53082 Eigenvalues --- 0.54723 0.56090 0.58432 0.60690 0.61849 Eigenvalues --- 0.62483 0.67008 1.29036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.29740340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.08289 0.91711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 0.00000 0.00000 2.95001 R22 2.77735 -0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 0.00000 0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 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0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.137294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649319 5.299968 7.297970 2 9 0 -1.111969 7.919089 3.843884 3 9 0 3.888067 9.620474 3.884622 4 8 0 3.115807 5.624276 4.903863 5 1 0 3.257107 5.387584 3.965578 6 7 0 5.254084 7.458835 0.949424 7 7 0 4.347801 6.054533 2.457121 8 7 0 4.950356 7.089332 3.081325 9 7 0 2.054745 7.542574 8.479399 10 7 0 -0.391113 9.414535 15.446019 11 6 0 4.553202 6.322033 1.180073 12 6 0 5.482219 7.915788 2.169079 13 6 0 4.939610 7.173821 4.533783 14 6 0 3.540213 6.926808 5.063322 15 6 0 2.419425 8.004978 4.927826 16 6 0 1.063706 7.508259 4.596285 17 6 0 0.116941 8.358529 4.155721 18 6 0 0.344901 9.789904 4.256571 19 6 0 1.632381 10.179341 4.202699 20 6 0 2.658101 9.344012 4.365645 21 6 0 3.076226 7.577510 6.296752 22 6 0 2.297370 6.917381 7.365217 23 6 0 1.011243 5.521772 8.873261 24 6 0 1.324753 6.764749 9.351564 25 6 0 0.953784 7.318423 10.667678 26 6 0 0.291909 6.537725 11.624993 27 6 0 -0.057178 7.071936 12.854918 28 6 0 0.257860 8.405320 13.143964 29 6 0 0.921899 9.194988 12.199122 30 6 0 1.265326 8.650034 10.970934 31 6 0 -0.101658 8.964288 14.419108 32 1 0 4.184390 5.675257 0.397241 33 1 0 6.010563 8.819260 2.437024 34 1 0 0.834918 6.457472 4.724285 35 1 0 -0.486987 10.425693 4.554525 36 1 0 3.703393 8.371737 6.689410 37 1 0 0.448315 4.732543 9.349587 38 1 0 0.048900 5.501812 11.415448 39 1 0 -0.568927 6.464289 13.592536 40 1 0 1.163526 10.226481 12.429741 41 1 0 1.779055 9.252210 10.231239 42 1 0 5.326246 8.148663 4.819804 43 1 0 5.585173 6.391782 4.942438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139573 0.000000 3 F 5.943880 5.281735 0.000000 4 O 2.826218 4.925831 4.195812 0.000000 5 H 3.701013 5.050956 4.280423 0.977941 0.000000 6 N 7.613086 7.008307 3.892824 4.855454 4.168356 7 N 5.593299 5.933698 3.868469 2.772991 1.977341 8 N 5.646128 6.166180 2.860144 2.972138 2.558309 9 N 2.566987 5.626530 5.365698 4.194064 5.144340 10 N 9.353274 11.720304 12.329626 11.738893 12.701432 11 C 6.848782 6.460699 4.317024 4.052108 3.211245 12 C 6.916586 6.803551 2.896612 4.281352 3.817113 13 C 4.688077 6.136203 2.741033 2.421633 2.518793 14 C 3.348991 4.910646 2.960772 1.379180 1.911650 15 C 3.678005 3.695004 2.419713 2.480577 2.911766 16 C 3.538162 2.338471 3.597906 2.802698 3.115456 17 C 4.645074 1.341853 3.985899 4.126628 4.327045 18 C 5.577736 2.406809 3.566662 5.044737 5.286402 19 C 5.778345 3.573366 2.345554 4.841570 5.065264 20 C 5.096123 4.063996 1.349307 3.786240 4.021466 21 C 2.868048 4.865616 3.263611 2.399339 3.203571 22 C 1.743707 5.002679 4.685250 2.898314 3.849535 23 C 1.714024 5.962364 7.068379 4.493975 5.398820 24 C 2.543261 6.132264 6.679311 4.928549 5.885526 25 C 3.989093 7.154879 7.740756 6.384829 7.345174 26 C 4.700822 8.026499 9.074637 7.347270 8.293483 27 C 6.077144 9.112024 10.125523 8.682329 9.635450 28 C 6.764245 9.412988 10.019502 9.154307 10.116570 29 C 6.302508 8.693362 8.837991 8.413324 9.367004 30 C 4.986086 7.548553 7.618158 7.027719 7.980337 31 C 8.197790 10.674667 11.283788 10.585256 11.547744 32 H 7.361215 6.705636 5.273933 4.631859 3.698059 33 H 7.418535 7.315738 2.691184 4.967175 4.657725 34 H 2.937162 2.588783 4.475637 2.434938 2.754505 35 H 6.193816 2.679305 4.498694 6.012967 6.304574 36 H 3.745041 5.611561 3.075757 3.328960 4.064923 37 H 2.444078 6.549910 8.098741 5.260719 6.107859 38 H 4.422184 8.032398 9.402974 7.198726 8.112103 39 H 6.774793 9.871552 11.138666 9.475016 10.415188 40 H 7.130329 9.177084 8.989406 9.034961 9.971964 41 H 4.923526 7.136773 6.697992 6.582533 7.508560 42 H 5.270310 6.515807 2.260343 3.356432 3.554518 43 H 4.715033 6.956378 3.797841 2.586179 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181889 6.613638 6.142410 0.000000 10 N 15.679423 14.228788 13.668340 7.617103 0.000000 11 C 1.355269 1.320832 2.088358 7.811028 15.411912 12 C 1.322275 2.198669 1.340933 7.190758 14.595184 13 C 3.609399 2.432194 1.454953 4.901664 12.349668 14 C 4.488270 2.864498 2.437874 3.775627 11.377368 15 C 4.915409 3.691511 3.263983 3.600067 10.978086 16 C 5.555296 4.180266 4.192452 4.007731 11.111576 17 C 6.122094 5.108211 5.111467 4.807813 11.350952 18 C 6.361697 5.763179 5.466673 5.079994 11.219909 19 C 5.576888 5.237804 4.670609 5.041934 11.449529 20 C 4.686532 4.161517 3.462296 4.531247 11.492492 21 C 5.775038 4.321936 3.753618 2.410102 9.955209 22 C 7.085036 5.388709 5.041789 1.300437 8.874857 23 C 9.194624 7.251434 7.177769 2.308172 7.766683 24 C 9.301471 7.561519 7.250258 1.377886 6.863523 25 C 10.628112 8.973852 8.577752 2.459862 5.388411 26 C 11.808446 10.036613 9.746777 3.743270 4.831439 27 C 13.042239 11.338128 10.981750 4.881279 3.509001 28 C 13.212301 11.681714 11.180700 5.072602 2.595985 29 C 12.179399 10.793787 10.188055 4.224944 3.509208 30 C 10.851719 9.419304 8.846534 2.838555 4.832664 31 C 14.573358 13.090206 12.553232 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564085 16.167349 33 H 2.153130 3.226282 2.128805 7.334079 14.511022 34 H 5.897570 4.200326 4.476092 4.094668 11.189413 35 H 7.399926 6.846994 6.547238 5.493398 10.938752 36 H 6.015436 4.867953 4.027127 2.570917 9.722686 37 H 10.054394 8.028682 8.069321 3.351734 7.732540 38 H 11.851648 9.951768 9.798066 4.099818 5.634582 39 H 13.955102 12.179474 11.888596 5.847266 3.488692 40 H 12.497608 11.269335 10.562891 4.858274 3.489139 41 H 10.071947 8.789795 8.115199 2.463291 5.650656 42 H 3.932037 3.305300 2.070214 4.945978 12.132892 43 H 4.146370 2.796717 2.086459 5.128190 12.457056 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622998 1.516489 0.000000 15 C 4.629358 4.123026 2.682801 1.561081 0.000000 16 C 5.025358 5.057734 3.890808 2.586367 1.481426 17 C 5.716835 5.738378 4.980422 3.819994 2.454095 18 C 6.261052 5.853373 5.294534 4.365568 2.817836 19 C 5.704935 4.907192 4.481130 3.867746 2.423448 20 C 4.782429 3.852320 3.153297 2.666036 1.471743 21 C 5.471570 4.789668 2.596771 1.469709 1.577363 22 C 6.610539 6.175753 3.881264 2.616002 2.671823 23 C 8.507116 8.406366 6.082137 4.783873 4.869881 24 C 8.797280 8.378395 6.037014 4.829445 4.722916 25 C 10.196237 9.648303 7.316583 6.184802 5.963670 26 C 11.282796 10.874405 8.502411 7.332011 7.178523 27 C 12.574576 12.065826 9.706676 8.583196 8.357208 28 C 12.881178 12.164772 9.877782 8.846277 8.505149 29 C 11.952392 11.092098 8.887324 7.932203 7.518674 30 C 10.587288 9.787438 7.557544 6.560830 6.186048 31 C 14.280101 13.503416 11.240098 10.244280 9.867146 32 H 1.080356 3.137476 4.463971 4.873773 5.391558 33 H 3.152772 1.080371 2.872422 4.072032 4.445607 34 H 5.138620 5.500288 4.171084 2.766558 2.224155 35 H 7.323282 6.900826 6.326378 5.359050 3.800849 36 H 5.939381 4.879088 2.758616 2.181423 2.210489 37 H 9.279954 9.329145 7.023072 5.722473 5.843464 38 H 11.212690 10.992888 8.606507 7.387110 7.346732 39 H 13.428539 13.008404 10.625837 9.478736 9.294147 40 H 12.381019 11.369766 9.269503 8.414309 7.924083 41 H 9.909865 8.972060 6.838845 5.934352 5.485604 42 H 4.145096 2.665502 1.087020 2.177647 2.912374 43 H 3.901951 3.166183 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635645 3.735154 4.064131 3.638581 2.650384 22 C 3.088373 4.139088 4.661245 4.591744 3.875062 23 C 4.716079 5.576930 6.322561 6.625172 6.135166 24 C 4.820127 5.567381 6.005882 6.185861 5.769732 25 C 6.075354 6.647384 6.897916 7.102203 6.835447 26 C 7.137250 7.689991 8.054385 8.375481 8.134633 27 C 8.345764 8.795548 9.026659 9.347271 9.197980 28 C 8.632318 8.989470 8.995021 9.218605 9.148836 29 C 7.788985 8.126741 7.985672 8.088048 8.024959 30 C 6.479232 6.917434 6.872347 6.948562 6.786109 31 C 9.998296 10.283571 10.205792 10.433516 10.432286 32 H 5.543514 6.153882 6.823960 6.425032 5.615831 33 H 5.554505 6.156377 6.029314 4.912830 3.903068 34 H 1.082996 2.110159 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391172 4.382850 3.706785 2.727240 37 H 5.538699 6.343014 7.178189 7.586836 7.140622 38 H 7.180295 7.801865 8.350142 8.741306 8.442166 39 H 9.202602 9.649458 9.952639 10.335202 10.190291 40 H 8.292269 8.546578 8.225658 8.240526 8.248767 41 H 5.941867 6.361856 6.167865 6.101178 5.931808 42 H 4.316171 5.255656 5.274913 4.260177 2.958736 43 H 4.670119 5.864178 6.283160 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475239 0.000000 26 C 6.101125 4.723527 3.020204 2.507346 1.401435 27 C 7.285834 5.975333 4.404331 3.778570 2.422152 28 C 7.450689 6.306147 5.207815 4.267556 2.792427 29 C 6.488092 5.517794 4.955991 3.765228 2.422361 30 C 5.126172 4.131392 3.775024 2.485998 1.400789 31 C 8.831465 7.726742 6.621622 5.705490 4.230373 32 H 6.296890 7.325053 9.051814 9.462791 10.891221 33 H 5.004975 6.456937 8.791573 8.601668 9.775847 34 H 2.958142 3.053654 4.256833 4.663268 6.006604 35 H 4.883032 5.287806 6.704075 6.300516 7.007253 36 H 1.085502 2.132784 4.487669 3.915022 4.949387 37 H 4.931487 3.482850 1.080120 2.213145 2.946123 38 H 6.298752 4.843947 2.718312 2.735403 2.162880 39 H 8.231334 6.870258 5.065258 4.654261 3.406316 40 H 6.949030 6.155091 5.899663 4.635165 3.406708 41 H 4.468496 3.732849 4.043489 2.677252 2.147343 42 H 2.751396 4.143582 6.476906 6.201936 7.348833 43 H 3.087868 4.117737 6.093366 6.142530 7.422048 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722540 32 H 11.914599 13.233871 13.614325 12.740359 11.365440 33 H 11.060162 12.182083 12.161559 11.015182 9.765937 34 H 6.922505 8.202475 8.661299 7.960826 6.634245 35 H 8.106448 8.962642 8.855235 7.870163 6.884321 36 H 6.273899 7.337906 7.316700 6.226667 4.934883 37 H 2.908713 4.244482 5.284208 5.315783 4.317755 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616860 9.731580 9.749156 8.657217 7.387749 43 H 8.526223 9.741975 9.984970 9.069925 7.752647 31 32 33 34 35 31 C 0.000000 32 H 15.026666 0.000000 33 H 13.451788 4.168978 0.000000 34 H 10.057380 5.527579 6.131631 0.000000 35 H 9.979689 7.853115 7.020156 4.186052 0.000000 36 H 8.635842 6.862489 4.858610 3.969165 5.131838 37 H 6.626475 9.746357 9.768490 4.951592 7.501958 38 H 4.586216 11.770015 11.276480 6.804615 8.461918 39 H 2.674239 14.047505 13.163625 8.978680 9.868388 40 H 2.674211 13.214398 11.195018 8.584140 8.048783 41 H 4.599807 10.737213 8.879352 6.247279 6.223913 42 H 11.057758 5.194289 2.568196 4.800134 6.248914 43 H 11.347471 4.809826 3.514357 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627762 2.240333 0.000000 39 H 8.339318 4.694288 2.459224 0.000000 40 H 6.545411 6.338946 4.959201 4.302043 0.000000 41 H 4.125877 4.793284 4.296658 4.958209 2.482235 42 H 2.485727 7.482181 8.852047 10.702850 8.919456 43 H 3.242411 6.968741 8.564008 10.616138 9.503451 41 42 43 41 H 0.000000 42 H 6.563841 0.000000 43 H 7.116179 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422135943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000029 -0.000020 0.000013 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1788 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1780 1272. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000190 -0.000000963 2 9 0.000000222 0.000001400 -0.000000109 3 9 0.000000219 0.000001279 0.000000990 4 8 0.000000120 0.000000803 -0.000000767 5 1 0.000000180 0.000001254 -0.000000836 6 7 0.000000461 0.000002402 0.000000060 7 7 0.000000446 0.000002019 -0.000000625 8 7 0.000000272 0.000001609 0.000000144 9 7 -0.000000057 -0.000000663 -0.000000008 10 7 -0.000000568 -0.000003708 0.000000584 11 6 0.000000329 0.000002386 -0.000000469 12 6 0.000000318 0.000001907 0.000000498 13 6 0.000000164 0.000000952 0.000000059 14 6 0.000000159 0.000000854 -0.000000216 15 6 0.000000132 0.000000749 0.000000213 16 6 0.000000210 0.000001061 -0.000000090 17 6 0.000000203 0.000001260 0.000000182 18 6 0.000000197 0.000001219 0.000000773 19 6 0.000000362 0.000001136 0.000001103 20 6 0.000000306 0.000001222 0.000000800 21 6 -0.000000001 0.000000243 0.000000034 22 6 -0.000000081 -0.000000157 -0.000000275 23 6 -0.000000197 -0.000000849 -0.000001011 24 6 -0.000000227 -0.000001033 -0.000000441 25 6 -0.000000284 -0.000001586 -0.000000213 26 6 -0.000000399 -0.000002005 -0.000000645 27 6 -0.000000446 -0.000002531 -0.000000361 28 6 -0.000000445 -0.000002739 0.000000190 29 6 -0.000000374 -0.000002241 0.000000644 30 6 -0.000000252 -0.000001800 0.000000350 31 6 -0.000000625 -0.000003034 0.000000518 32 1 0.000000433 0.000002782 -0.000000690 33 1 0.000000371 0.000001891 0.000000868 34 1 0.000000133 0.000000967 -0.000000599 35 1 0.000000262 0.000001084 0.000001039 36 1 0.000000070 0.000000053 0.000000460 37 1 -0.000000255 -0.000001026 -0.000001374 38 1 -0.000000398 -0.000001916 -0.000001058 39 1 -0.000000528 -0.000002843 -0.000000704 40 1 -0.000000358 -0.000002361 0.000001058 41 1 -0.000000218 -0.000001418 0.000000662 42 1 0.000000148 0.000000791 0.000000486 43 1 0.000000140 0.000000775 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001071 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 0.000000036 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 217 DE= -3.05D-11 DEPred=-2.14D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00002 0.00114 0.00187 0.00252 0.00683 Eigenvalues --- 0.00871 0.01087 0.01213 0.01534 0.01679 Eigenvalues --- 0.01733 0.01829 0.01849 0.01927 0.01972 Eigenvalues --- 0.02068 0.02080 0.02082 0.02138 0.02159 Eigenvalues --- 0.02173 0.02203 0.02220 0.02296 0.02357 Eigenvalues --- 0.02386 0.02495 0.02590 0.02675 0.03055 Eigenvalues --- 0.03255 0.03404 0.03710 0.04783 0.05182 Eigenvalues --- 0.05358 0.05594 0.06067 0.06612 0.06955 Eigenvalues --- 0.07135 0.07941 0.08443 0.09785 0.10994 Eigenvalues --- 0.11849 0.12516 0.13518 0.14152 0.14710 Eigenvalues --- 0.14853 0.15078 0.15726 0.15881 0.15972 Eigenvalues --- 0.16042 0.17081 0.17398 0.18101 0.19885 Eigenvalues --- 0.20823 0.21600 0.22014 0.22558 0.22587 Eigenvalues --- 0.23090 0.23606 0.23869 0.23979 0.24174 Eigenvalues --- 0.24730 0.25976 0.26817 0.27635 0.27850 Eigenvalues --- 0.29012 0.29137 0.29905 0.30377 0.31513 Eigenvalues --- 0.32364 0.33101 0.33794 0.34352 0.34720 Eigenvalues --- 0.34784 0.35087 0.35258 0.35376 0.35422 Eigenvalues --- 0.35456 0.35536 0.35737 0.35815 0.35897 Eigenvalues --- 0.36321 0.36797 0.37130 0.38520 0.41239 Eigenvalues --- 0.42480 0.42672 0.43200 0.45812 0.45842 Eigenvalues --- 0.46219 0.46926 0.48336 0.48402 0.49683 Eigenvalues --- 0.50053 0.51104 0.51529 0.51740 0.52848 Eigenvalues --- 0.53645 0.56079 0.56178 0.60129 0.60724 Eigenvalues --- 0.62339 0.66406 1.28963 Eigenvalue 1 is 2.15D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50008 0.49893 0.47394 0.47280 0.06475 D92 D90 D4 D80 D78 1 0.06086 0.05972 -0.05164 -0.05038 -0.04978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.11471894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86014 0.13986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 -0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 0.00000 -0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 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0.00001 3.06602 D55 -2.48519 0.00000 0.00000 0.00001 0.00001 -2.48518 D56 0.51966 -0.00000 0.00000 0.00000 0.00000 0.51966 D57 1.22831 0.00000 0.00000 0.00001 0.00001 1.22831 D58 -2.05003 0.00000 0.00000 0.00001 0.00001 -2.05003 D59 -0.20680 0.00000 0.00000 0.00000 0.00000 -0.20680 D60 -2.55869 0.00000 0.00000 0.00000 0.00000 -2.55868 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13388 -0.00000 0.00000 0.00000 0.00000 3.13389 D64 -0.21012 0.00000 0.00000 0.00000 0.00000 -0.21011 D65 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D66 2.91627 0.00000 0.00000 0.00000 0.00000 2.91627 D67 -2.83403 -0.00000 0.00000 0.00000 0.00000 -2.83403 D68 0.50738 0.00000 0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 0.00000 -0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 -0.00000 0.00000 0.00000 -0.27011 D72 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 D73 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0.00457 -0.00000 0.00000 -0.00000 0.00000 0.00457 D92 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D93 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D94 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D95 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D96 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13912 D97 -0.00233 0.00000 -0.00000 0.00000 0.00000 -0.00233 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13403 0.00000 -0.00000 0.00000 -0.00000 3.13403 D100 -0.00502 -0.00000 -0.00000 -0.00000 -0.00000 -0.00502 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D103 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D104 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D105 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 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 0.000004 0.000004 NO Predicted change in Energy=-1.675459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649314 5.299970 7.297968 2 9 0 -1.111971 7.919090 3.843887 3 9 0 3.888064 9.620472 3.884614 4 8 0 3.115808 5.624275 4.903863 5 1 0 3.257108 5.387582 3.965579 6 7 0 5.254091 7.458834 0.949425 7 7 0 4.347800 6.054535 2.457120 8 7 0 4.950358 7.089331 3.081326 9 7 0 2.054745 7.542573 8.479399 10 7 0 -0.391110 9.414535 15.446021 11 6 0 4.553203 6.322035 1.180073 12 6 0 5.482226 7.915786 2.169082 13 6 0 4.939610 7.173821 4.533784 14 6 0 3.540213 6.926808 5.063322 15 6 0 2.419425 8.004976 4.927824 16 6 0 1.063705 7.508258 4.596283 17 6 0 0.116939 8.358530 4.155723 18 6 0 0.344899 9.789904 4.256578 19 6 0 1.632380 10.179340 4.202703 20 6 0 2.658100 9.344011 4.365643 21 6 0 3.076225 7.577510 6.296751 22 6 0 2.297368 6.917381 7.365216 23 6 0 1.011239 5.521774 8.873259 24 6 0 1.324752 6.764750 9.351563 25 6 0 0.953784 7.318424 10.667677 26 6 0 0.291913 6.537724 11.624994 27 6 0 -0.057174 7.071935 12.854920 28 6 0 0.257861 8.405320 13.143964 29 6 0 0.921896 9.194990 12.199119 30 6 0 1.265322 8.650035 10.970931 31 6 0 -0.101657 8.964289 14.419108 32 1 0 4.184390 5.675261 0.397239 33 1 0 6.010572 8.819256 2.437028 34 1 0 0.834918 6.457471 4.724279 35 1 0 -0.486987 10.425693 4.554536 36 1 0 3.703391 8.371737 6.689409 37 1 0 0.448308 4.732545 9.349585 38 1 0 0.048907 5.501810 11.415451 39 1 0 -0.568919 6.464287 13.592539 40 1 0 1.163520 10.226484 12.429737 41 1 0 1.779048 9.252212 10.231235 42 1 0 5.326245 8.148663 4.819805 43 1 0 5.585174 6.391783 4.942441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139568 0.000000 3 F 5.943882 5.281733 0.000000 4 O 2.826219 4.925834 4.195813 0.000000 5 H 3.701013 5.050960 4.280423 0.977941 0.000000 6 N 7.613089 7.008316 3.892819 4.855455 4.168358 7 N 5.593300 5.933700 3.868463 2.772992 1.977342 8 N 5.646130 6.166185 2.860143 2.972139 2.558310 9 N 2.566987 5.626528 5.365703 4.194064 5.144340 10 N 9.353274 11.720302 12.329634 11.738894 12.701433 11 C 6.848784 6.460704 4.317018 4.052110 3.211248 12 C 6.916588 6.803559 2.896611 4.281354 3.817115 13 C 4.688078 6.136205 2.741036 2.421633 2.518793 14 C 3.348992 4.910647 2.960774 1.379180 1.911649 15 C 3.678004 3.695004 2.419714 2.480577 2.911766 16 C 3.538160 2.338472 3.597905 2.802700 3.115457 17 C 4.645069 1.341853 3.985898 4.126630 4.327048 18 C 5.577730 2.406809 3.566662 5.044738 5.286406 19 C 5.778339 3.573365 2.345554 4.841570 5.065265 20 C 5.096122 4.063997 1.349307 3.786241 4.021467 21 C 2.868048 4.865614 3.263615 2.399339 3.203571 22 C 1.743707 5.002676 4.685254 2.898314 3.849535 23 C 1.714024 5.962359 7.068383 4.493976 5.398821 24 C 2.543260 6.132260 6.679315 4.928549 5.885526 25 C 3.989092 7.154876 7.740761 6.384829 7.345174 26 C 4.700822 8.026499 9.074642 7.347269 8.293482 27 C 6.077143 9.112023 10.125529 8.682328 9.635450 28 C 6.764245 9.412985 10.019508 9.154307 10.116570 29 C 6.302508 8.693356 8.837997 8.413324 9.367004 30 C 4.986085 7.548547 7.618164 7.027719 7.980337 31 C 8.197791 10.674665 11.283795 10.585257 11.547745 32 H 7.361217 6.705639 5.273924 4.631860 3.698061 33 H 7.418537 7.315748 2.691188 4.967176 4.657727 34 H 2.937163 2.588783 4.475636 2.434939 2.754504 35 H 6.193807 2.679307 4.498694 6.012968 6.304577 36 H 3.745041 5.611558 3.075763 3.328960 4.064923 37 H 2.444077 6.549904 8.098744 5.260720 6.107860 38 H 4.422183 8.032400 9.402979 7.198726 8.112102 39 H 6.774792 9.871553 11.138672 9.475015 10.415188 40 H 7.130329 9.177076 8.989411 9.034961 9.971964 41 H 4.923526 7.136764 6.697997 6.582533 7.508560 42 H 5.270311 6.515807 2.260347 3.356432 3.554519 43 H 4.715036 6.956381 3.797844 2.586180 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613637 6.142409 0.000000 10 N 15.679424 14.228788 13.668340 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411913 12 C 1.322275 2.198668 1.340933 7.190759 14.595185 13 C 3.609399 2.432195 1.454953 4.901662 12.349667 14 C 4.488271 2.864497 2.437874 3.775628 11.377369 15 C 4.915410 3.691507 3.263983 3.600068 10.978089 16 C 5.555299 4.180265 4.192454 4.007733 11.111579 17 C 6.122102 5.108212 5.111471 4.807811 11.350950 18 C 6.361706 5.763181 5.466678 5.079989 11.219904 19 C 5.576895 5.237803 4.670612 5.041930 11.449525 20 C 4.686534 4.161514 3.462297 4.531247 11.492495 21 C 5.775039 4.321935 3.753618 2.410102 9.955210 22 C 7.085037 5.388708 5.041789 1.300437 8.874858 23 C 9.194626 7.251435 7.177770 2.308173 7.766683 24 C 9.301472 7.561519 7.250258 1.377886 6.863524 25 C 10.628113 8.973852 8.577751 2.459862 5.388412 26 C 11.808447 10.036613 9.746776 3.743270 4.831440 27 C 13.042240 11.338127 10.981749 4.881279 3.509002 28 C 13.212302 11.681713 11.180700 5.072602 2.595986 29 C 12.179400 10.793787 10.188055 4.224944 3.509209 30 C 10.851720 9.419303 8.846534 2.838555 4.832665 31 C 14.573359 13.090206 12.553232 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167349 33 H 2.153131 3.226282 2.128805 7.334080 14.511023 34 H 5.897571 4.200323 4.476091 4.094674 11.189420 35 H 7.399936 6.846996 6.547243 5.493390 10.938742 36 H 6.015436 4.867952 4.027127 2.570916 9.722686 37 H 10.054396 8.028684 8.069322 3.351734 7.732540 38 H 11.851649 9.951768 9.798065 4.099817 5.634582 39 H 13.955103 12.179473 11.888595 5.847266 3.488692 40 H 12.497608 11.269334 10.562890 4.858274 3.489141 41 H 10.071947 8.789795 8.115199 2.463291 5.650657 42 H 3.932037 3.305300 2.070214 4.945976 12.132891 43 H 4.146371 2.796721 2.086459 5.128189 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.622998 1.516488 0.000000 15 C 4.629356 4.123028 2.682800 1.561080 0.000000 16 C 5.025357 5.057738 3.890809 2.586368 1.481426 17 C 5.716839 5.738385 4.980424 3.819995 2.454095 18 C 6.261056 5.853382 5.294535 4.365568 2.817836 19 C 5.704937 4.907199 4.481130 3.867745 2.423448 20 C 4.782427 3.852323 3.153297 2.666037 1.471744 21 C 5.471570 4.789669 2.596771 1.469709 1.577363 22 C 6.610539 6.175754 3.881263 2.616002 2.671823 23 C 8.507118 8.406367 6.082138 4.783874 4.869881 24 C 8.797281 8.378396 6.037013 4.829446 4.722916 25 C 10.196237 9.648303 7.316581 6.184802 5.963671 26 C 11.282797 10.874405 8.502409 7.332011 7.178525 27 C 12.574577 12.065826 9.706674 8.583196 8.357210 28 C 12.881178 12.164772 9.877781 8.846277 8.505151 29 C 11.952391 11.092098 8.887323 7.932203 7.518675 30 C 10.587288 9.787439 7.557543 6.560830 6.186049 31 C 14.280101 13.503416 11.240097 10.244281 9.867148 32 H 1.080355 3.137476 4.463972 4.873772 5.391555 33 H 3.152772 1.080372 2.872421 4.072033 4.445610 34 H 5.138617 5.500290 4.171084 2.766559 2.224155 35 H 7.323287 6.900835 6.326378 5.359049 3.800849 36 H 5.939381 4.879088 2.758615 2.181423 2.210489 37 H 9.279955 9.329146 7.023073 5.722474 5.843464 38 H 11.212690 10.992888 8.606505 7.387109 7.346734 39 H 13.428540 13.008404 10.625834 9.478736 9.294149 40 H 12.381018 11.369766 9.269502 8.414310 7.924083 41 H 9.909864 8.972061 6.838845 5.934352 5.485604 42 H 4.145095 2.665501 1.087020 2.177646 2.912373 43 H 3.901954 3.166181 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635644 3.735152 4.064128 3.638577 2.650384 22 C 3.088373 4.139085 4.661240 4.591740 3.875061 23 C 4.716078 5.576925 6.322554 6.625166 6.135165 24 C 4.820128 5.567378 6.005876 6.185856 5.769732 25 C 6.075356 6.647381 6.897909 7.102198 6.835447 26 C 7.137253 7.689990 8.054380 8.375477 8.134634 27 C 8.345767 8.795547 9.026655 9.347267 9.197981 28 C 8.632320 8.989467 8.995014 9.218601 9.148837 29 C 7.788986 8.126736 7.985663 8.088041 8.024959 30 C 6.479232 6.917428 6.872337 6.948555 6.786108 31 C 9.998299 10.283569 10.205786 10.433512 10.432287 32 H 5.543511 6.153884 6.823963 6.425032 5.615827 33 H 5.554510 6.156386 6.029325 4.912840 3.903074 34 H 1.082996 2.110159 3.400585 3.841913 3.432889 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477745 4.391169 4.382845 3.706780 2.727240 37 H 5.538698 6.343009 7.178182 7.586830 7.140622 38 H 7.180299 7.801866 8.350139 8.741304 8.442168 39 H 9.202606 9.649458 9.952636 10.335199 10.190293 40 H 8.292268 8.546571 8.225647 8.240518 8.248766 41 H 5.941866 6.361848 6.167854 6.101169 5.931806 42 H 4.316170 5.255656 5.274912 4.260176 2.958735 43 H 4.670120 5.864180 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539919 1.475239 0.000000 26 C 6.101125 4.723526 3.020203 2.507346 1.401435 27 C 7.285833 5.975333 4.404330 3.778570 2.422152 28 C 7.450689 6.306147 5.207815 4.267556 2.792427 29 C 6.488092 5.517794 4.955991 3.765228 2.422361 30 C 5.126172 4.131391 3.775024 2.485998 1.400788 31 C 8.831465 7.726743 6.621623 5.705491 4.230374 32 H 6.296889 7.325053 9.051815 9.462792 10.891221 33 H 5.004976 6.456938 8.791575 8.601668 9.775847 34 H 2.958143 3.053658 4.256836 4.663273 6.006609 35 H 4.883026 5.287799 6.704064 6.300506 7.007242 36 H 1.085502 2.132784 4.487669 3.915022 4.949387 37 H 4.931487 3.482851 1.080120 2.213146 2.946123 38 H 6.298752 4.843947 2.718312 2.735403 2.162880 39 H 8.231334 6.870258 5.065257 4.654261 3.406316 40 H 6.949030 6.155091 5.899663 4.635165 3.406708 41 H 4.468496 3.732849 4.043488 2.677252 2.147343 42 H 2.751396 4.143582 6.476906 6.201935 7.348832 43 H 3.087868 4.117737 6.093368 6.142529 7.422046 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407683 1.386854 0.000000 31 C 3.721585 2.455538 1.437947 2.455450 3.722541 32 H 11.914600 13.233871 13.614325 12.740358 11.365439 33 H 11.060161 12.182082 12.161559 11.015182 9.765937 34 H 6.922512 8.202482 8.661305 7.960830 6.634249 35 H 8.106440 8.962634 8.855223 7.870149 6.884307 36 H 6.273897 7.337905 7.316699 6.226666 4.934882 37 H 2.908714 4.244482 5.284209 5.315783 4.317755 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147220 1.083366 42 H 8.616857 9.731578 9.749155 8.657215 7.387748 43 H 8.526220 9.741972 9.984968 9.069924 7.752646 31 32 33 34 35 31 C 0.000000 32 H 15.026666 0.000000 33 H 13.451789 4.168978 0.000000 34 H 10.057387 5.527575 6.131634 0.000000 35 H 9.979677 7.853119 7.020167 4.186052 0.000000 36 H 8.635842 6.862487 4.858611 3.969167 5.131830 37 H 6.626476 9.746359 9.768491 4.951595 7.501947 38 H 4.586217 11.770017 11.276479 6.804622 8.461912 39 H 2.674240 14.047506 13.163624 8.978688 9.868381 40 H 2.674211 13.214397 11.195018 8.584144 8.048766 41 H 4.599808 10.737212 8.879353 6.247281 6.223896 42 H 11.057757 5.194289 2.568195 4.800133 6.248912 43 H 11.347469 4.809829 3.514354 4.755717 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627760 2.240334 0.000000 39 H 8.339316 4.694288 2.459224 0.000000 40 H 6.545410 6.338945 4.959201 4.302044 0.000000 41 H 4.125877 4.793283 4.296658 4.958209 2.482235 42 H 2.485726 7.482181 8.852044 10.702847 8.919455 43 H 3.242410 6.968743 8.564004 10.616135 9.503450 41 42 43 41 H 0.000000 42 H 6.563840 0.000000 43 H 7.116178 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421725096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000005 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2850 570. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000239 -0.000001096 2 9 0.000000296 0.000001447 -0.000000093 3 9 0.000000285 0.000001226 0.000001078 4 8 0.000000114 0.000000813 -0.000000686 5 1 0.000000161 0.000001252 -0.000000973 6 7 0.000000432 0.000002654 0.000000391 7 7 0.000000269 0.000001720 -0.000000421 8 7 0.000000366 0.000001759 -0.000000074 9 7 -0.000000243 -0.000000693 0.000000016 10 7 -0.000000635 -0.000003566 0.000000619 11 6 0.000000459 0.000002454 -0.000000402 12 6 0.000000351 0.000001938 0.000000234 13 6 0.000000207 0.000000956 -0.000000025 14 6 -0.000000007 0.000000776 -0.000000137 15 6 0.000000239 0.000001033 0.000000113 16 6 0.000000186 0.000000977 -0.000000045 17 6 0.000000097 0.000001183 0.000000110 18 6 0.000000370 0.000001224 0.000000806 19 6 0.000000260 0.000001205 0.000001019 20 6 0.000000181 0.000001021 0.000000860 21 6 0.000000207 0.000000245 0.000000060 22 6 -0.000000103 -0.000000220 -0.000000269 23 6 -0.000000110 -0.000000782 -0.000001046 24 6 -0.000000202 -0.000001027 -0.000000355 25 6 -0.000000268 -0.000001634 -0.000000257 26 6 -0.000000394 -0.000001941 -0.000000552 27 6 -0.000000486 -0.000002484 -0.000000401 28 6 -0.000000450 -0.000002558 0.000000255 29 6 -0.000000354 -0.000002341 0.000000612 30 6 -0.000000308 -0.000001689 0.000000463 31 6 -0.000000476 -0.000003410 0.000000257 32 1 0.000000472 0.000002748 -0.000000667 33 1 0.000000318 0.000001777 0.000000789 34 1 0.000000132 0.000000988 -0.000000562 35 1 0.000000204 0.000001094 0.000001011 36 1 0.000000027 0.000000032 0.000000472 37 1 -0.000000244 -0.000000966 -0.000001361 38 1 -0.000000423 -0.000001898 -0.000001061 39 1 -0.000000547 -0.000002806 -0.000000697 40 1 -0.000000351 -0.000002387 0.000001089 41 1 -0.000000203 -0.000001452 0.000000707 42 1 0.000000159 0.000000826 0.000000470 43 1 0.000000107 0.000000745 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000047 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 218 DE= 3.41D-11 DEPred=-1.68D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00010 0.00123 0.00163 0.00221 0.00520 Eigenvalues --- 0.00873 0.01058 0.01124 0.01478 0.01597 Eigenvalues --- 0.01704 0.01814 0.01878 0.01887 0.01969 Eigenvalues --- 0.02067 0.02074 0.02087 0.02140 0.02159 Eigenvalues --- 0.02178 0.02200 0.02207 0.02249 0.02350 Eigenvalues --- 0.02429 0.02453 0.02527 0.02629 0.02935 Eigenvalues --- 0.03134 0.03415 0.03613 0.04826 0.05131 Eigenvalues --- 0.05403 0.05596 0.06236 0.06398 0.06842 Eigenvalues --- 0.07059 0.07371 0.08514 0.09794 0.10979 Eigenvalues --- 0.11825 0.12394 0.13314 0.14172 0.14709 Eigenvalues --- 0.14836 0.15139 0.15737 0.15881 0.15966 Eigenvalues --- 0.16031 0.17124 0.17262 0.18068 0.19797 Eigenvalues --- 0.20836 0.21452 0.21829 0.22295 0.22602 Eigenvalues --- 0.22781 0.23508 0.23769 0.23921 0.24154 Eigenvalues --- 0.24681 0.25880 0.27450 0.27689 0.28092 Eigenvalues --- 0.28546 0.29207 0.29677 0.30447 0.31588 Eigenvalues --- 0.32335 0.33005 0.34101 0.34241 0.34591 Eigenvalues --- 0.34636 0.35007 0.35033 0.35279 0.35396 Eigenvalues --- 0.35452 0.35537 0.35593 0.35780 0.35895 Eigenvalues --- 0.36257 0.36478 0.37243 0.39057 0.40753 Eigenvalues --- 0.42650 0.42898 0.43113 0.45704 0.45862 Eigenvalues --- 0.46078 0.47331 0.48248 0.48474 0.49582 Eigenvalues --- 0.50552 0.51360 0.51790 0.51876 0.53014 Eigenvalues --- 0.54465 0.56207 0.57205 0.60199 0.60748 Eigenvalues --- 0.62421 0.66215 1.28792 Eigenvalue 1 is 9.66D-05 Eigenvector: D87 D88 D85 D86 D83 1 -0.50107 -0.49309 -0.48234 -0.47437 -0.06694 D92 D90 D99 D4 D84 1 -0.06566 -0.05772 0.05351 0.05267 -0.04898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.89916654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20371 0.79629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.110097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649310 5.299971 7.297968 2 9 0 -1.111970 7.919089 3.843879 3 9 0 3.888066 9.620474 3.884621 4 8 0 3.115806 5.624276 4.903862 5 1 0 3.257110 5.387583 3.965578 6 7 0 5.254086 7.458835 0.949425 7 7 0 4.347812 6.054527 2.457122 8 7 0 4.950358 7.089332 3.081326 9 7 0 2.054744 7.542574 8.479400 10 7 0 -0.391107 9.414533 15.446023 11 6 0 4.553212 6.322028 1.180074 12 6 0 5.482215 7.915791 2.169080 13 6 0 4.939608 7.173822 4.533784 14 6 0 3.540211 6.926809 5.063322 15 6 0 2.419424 8.004978 4.927825 16 6 0 1.063704 7.508260 4.596283 17 6 0 0.116939 8.358529 4.155717 18 6 0 0.344899 9.789905 4.256567 19 6 0 1.632380 10.179341 4.202696 20 6 0 2.658100 9.344013 4.365643 21 6 0 3.076224 7.577511 6.296751 22 6 0 2.297366 6.917382 7.365216 23 6 0 1.011237 5.521775 8.873259 24 6 0 1.324751 6.764750 9.351564 25 6 0 0.953784 7.318423 10.667679 26 6 0 0.291909 6.537724 11.624994 27 6 0 -0.057176 7.071935 12.854920 28 6 0 0.257864 8.405318 13.143967 29 6 0 0.921903 9.194987 12.199125 30 6 0 1.265328 8.650033 10.970936 31 6 0 -0.101654 8.964286 14.419110 32 1 0 4.184407 5.675247 0.397242 33 1 0 6.010551 8.819268 2.437025 34 1 0 0.834916 6.457473 4.724283 35 1 0 -0.486989 10.425694 4.554519 36 1 0 3.703391 8.371736 6.689410 37 1 0 0.448306 4.732547 9.349585 38 1 0 0.048898 5.501813 11.415449 39 1 0 -0.568925 6.464289 13.592537 40 1 0 1.163531 10.226479 12.429744 41 1 0 1.779057 9.252209 10.231241 42 1 0 5.326243 8.148665 4.819805 43 1 0 5.585172 6.391784 4.942441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139569 0.000000 3 F 5.943880 5.281735 0.000000 4 O 2.826221 4.925832 4.195812 0.000000 5 H 3.701016 5.050959 4.280424 0.977941 0.000000 6 N 7.613087 7.008307 3.892823 4.855453 4.168355 7 N 5.593304 5.933709 3.868475 2.772993 1.977343 8 N 5.646131 6.166182 2.860145 2.972138 2.558308 9 N 2.566988 5.626535 5.365700 4.194065 5.144342 10 N 9.353274 11.720313 12.329629 11.738894 12.701434 11 C 6.848786 6.460708 4.317029 4.052109 3.211246 12 C 6.916586 6.803546 2.896608 4.281351 3.817111 13 C 4.688080 6.136203 2.741033 2.421633 2.518791 14 C 3.348993 4.910646 2.960772 1.379180 1.911650 15 C 3.678004 3.695004 2.419713 2.480578 2.911769 16 C 3.538160 2.338472 3.597906 2.802699 3.115460 17 C 4.645070 1.341852 3.985899 4.126629 4.327048 18 C 5.577734 2.406809 3.566662 5.044738 5.286405 19 C 5.778343 3.573365 2.345554 4.841570 5.065265 20 C 5.096122 4.063997 1.349307 3.786241 4.021468 21 C 2.868049 4.865616 3.263612 2.399340 3.203572 22 C 1.743708 5.002679 4.685251 2.898315 3.849536 23 C 1.714024 5.962364 7.068380 4.493977 5.398823 24 C 2.543261 6.132267 6.679312 4.928551 5.885528 25 C 3.989093 7.154885 7.740758 6.384830 7.345176 26 C 4.700822 8.026505 9.074639 7.347271 8.293485 27 C 6.077144 9.112031 10.125525 8.682330 9.635452 28 C 6.764245 9.412996 10.019504 9.154308 10.116572 29 C 6.302509 8.693370 8.837994 8.413325 9.367006 30 C 4.986086 7.548560 7.618161 7.027721 7.980339 31 C 8.197790 10.674675 11.283790 10.585257 11.547746 32 H 7.361220 6.705649 5.273940 4.631860 3.698060 33 H 7.418533 7.315727 2.691173 4.967173 4.657722 34 H 2.937159 2.588783 4.475637 2.434939 2.754509 35 H 6.193813 2.679306 4.498694 6.012968 6.304577 36 H 3.745041 5.611562 3.075759 3.328960 4.064923 37 H 2.444077 6.549909 8.098742 5.260721 6.107862 38 H 4.422184 8.032404 9.402976 7.198728 8.112105 39 H 6.774793 9.871559 11.138668 9.475017 10.415190 40 H 7.130329 9.177093 8.989409 9.034963 9.971966 41 H 4.923527 7.136780 6.697994 6.582534 7.508562 42 H 5.270312 6.515806 2.260342 3.356432 3.554517 43 H 4.715037 6.956379 3.797841 2.586180 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613642 6.142410 0.000000 10 N 15.679423 14.228792 13.668340 7.617103 0.000000 11 C 1.355269 1.320832 2.088358 7.811032 15.411916 12 C 1.322275 2.198669 1.340933 7.190757 14.595182 13 C 3.609399 2.432194 1.454953 4.901663 12.349666 14 C 4.488270 2.864502 2.437875 3.775628 11.377368 15 C 4.915410 3.691519 3.263984 3.600068 10.978088 16 C 5.555297 4.180276 4.192454 4.007734 11.111579 17 C 6.122094 5.108222 5.111469 4.807817 11.350958 18 C 6.361697 5.763190 5.466675 5.079999 11.219917 19 C 5.576888 5.237813 4.670610 5.041937 11.449534 20 C 4.686533 4.161526 3.462297 4.531249 11.492495 21 C 5.775039 4.321940 3.753619 2.410103 9.955210 22 C 7.085037 5.388713 5.041790 1.300437 8.874857 23 C 9.194625 7.251439 7.177771 2.308172 7.766682 24 C 9.301472 7.561524 7.250259 1.377886 6.863523 25 C 10.628113 8.973856 8.577752 2.459862 5.388411 26 C 11.808447 10.036618 9.746778 3.743270 4.831439 27 C 13.042240 11.338132 10.981750 4.881279 3.509001 28 C 13.212302 11.681718 11.180700 5.072603 2.595985 29 C 12.179400 10.793792 10.188056 4.224944 3.509208 30 C 10.851720 9.419309 8.846534 2.838556 4.832664 31 C 14.573358 13.090210 12.553232 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564090 16.167355 33 H 2.153130 3.226282 2.128805 7.334074 14.511016 34 H 5.897571 4.200335 4.476093 4.094670 11.189416 35 H 7.399926 6.847004 6.547240 5.493404 10.938761 36 H 6.015436 4.867956 4.027127 2.570916 9.722685 37 H 10.054395 8.028687 8.069323 3.351733 7.732539 38 H 11.851649 9.951772 9.798067 4.099818 5.634581 39 H 13.955102 12.179478 11.888596 5.847266 3.488692 40 H 12.497609 11.269339 10.562891 4.858275 3.489139 41 H 10.071948 8.789800 8.115200 2.463292 5.650656 42 H 3.932037 3.305300 2.070214 4.945977 12.132890 43 H 4.146371 2.796715 2.086459 5.128188 12.457052 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058515 3.622996 1.516489 0.000000 15 C 4.629364 4.123023 2.682801 1.561081 0.000000 16 C 5.025365 5.057731 3.890808 2.586367 1.481427 17 C 5.716844 5.738374 4.980422 3.819995 2.454095 18 C 6.261060 5.853368 5.294534 4.365569 2.817836 19 C 5.704942 4.907187 4.481129 3.867746 2.423448 20 C 4.782436 3.852316 3.153297 2.666037 1.471743 21 C 5.471573 4.789666 2.596771 1.469709 1.577363 22 C 6.610542 6.175752 3.881264 2.616003 2.671823 23 C 8.507120 8.406365 6.082138 4.783874 4.869881 24 C 8.797284 8.378394 6.037014 4.829446 4.722917 25 C 10.196241 9.648301 7.316582 6.184803 5.963672 26 C 11.282800 10.874404 8.502411 7.332012 7.178525 27 C 12.574580 12.065825 9.706675 8.583196 8.357209 28 C 12.881182 12.164770 9.877781 8.846277 8.505151 29 C 11.952396 11.092096 8.887323 7.932204 7.518676 30 C 10.587292 9.787437 7.557543 6.560831 6.186050 31 C 14.280105 13.503414 11.240096 10.244280 9.867148 32 H 1.080356 3.137476 4.463971 4.873776 5.391567 33 H 3.152772 1.080371 2.872422 4.072028 4.445599 34 H 5.138626 5.500286 4.171084 2.766558 2.224155 35 H 7.323290 6.900821 6.326378 5.359050 3.800850 36 H 5.939384 4.879086 2.758614 2.181423 2.210490 37 H 9.279957 9.329145 7.023073 5.722475 5.843464 38 H 11.212693 10.992887 8.606508 7.387110 7.346734 39 H 13.428543 13.008403 10.625836 9.478737 9.294148 40 H 12.381024 11.369764 9.269501 8.414310 7.924085 41 H 9.909870 8.972058 6.838844 5.934352 5.485606 42 H 4.145096 2.665502 1.087020 2.177646 2.912373 43 H 3.901950 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735155 4.064133 3.638581 2.650384 22 C 3.088373 4.139088 4.661246 4.591744 3.875062 23 C 4.716079 5.576930 6.322562 6.625172 6.135166 24 C 4.820130 5.567385 6.005886 6.185864 5.769733 25 C 6.075357 6.647389 6.897922 7.102207 6.835449 26 C 7.137253 7.689996 8.054390 8.375484 8.134635 27 C 8.345767 8.795554 9.026666 9.347275 9.197982 28 C 8.632322 8.989476 8.995028 9.218610 9.148839 29 C 7.788989 8.126748 7.985680 8.088053 8.024962 30 C 6.479235 6.917440 6.872354 6.948567 6.786112 31 C 9.998300 10.283578 10.205800 10.433521 10.432288 32 H 5.543525 6.153895 6.823973 6.425043 5.615840 33 H 5.554497 6.156366 6.029302 4.912818 3.903057 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477746 4.391174 4.382852 3.706787 2.727242 37 H 5.538698 6.343014 7.178189 7.586835 7.140622 38 H 7.180298 7.801870 8.350146 8.741309 8.442168 39 H 9.202605 9.649463 9.952645 10.335206 10.190293 40 H 8.292273 8.546585 8.225666 8.240532 8.248770 41 H 5.941871 6.361862 6.167873 6.101184 5.931811 42 H 4.316170 5.255654 5.274912 4.260175 2.958734 43 H 4.670119 5.864179 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475239 0.000000 26 C 6.101126 4.723527 3.020204 2.507347 1.401435 27 C 7.285834 5.975333 4.404331 3.778570 2.422152 28 C 7.450690 6.306147 5.207815 4.267556 2.792427 29 C 6.488092 5.517795 4.955991 3.765228 2.422361 30 C 5.126173 4.131392 3.775024 2.485998 1.400789 31 C 8.831465 7.726742 6.621622 5.705490 4.230373 32 H 6.296895 7.325058 9.051819 9.462797 10.891227 33 H 5.004970 6.456933 8.791570 8.601663 9.775842 34 H 2.958141 3.053654 4.256833 4.663270 6.006607 35 H 4.883033 5.287807 6.704075 6.300521 7.007260 36 H 1.085502 2.132784 4.487669 3.915022 4.949387 37 H 4.931487 3.482850 1.080120 2.213145 2.946122 38 H 6.298753 4.843948 2.718313 2.735403 2.162881 39 H 8.231335 6.870258 5.065257 4.654261 3.406316 40 H 6.949031 6.155092 5.899663 4.635165 3.406708 41 H 4.468497 3.732849 4.043489 2.677252 2.147343 42 H 2.751395 4.143582 6.476907 6.201935 7.348832 43 H 3.087867 4.117737 6.093368 6.142528 7.422046 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914605 13.233877 13.614331 12.740366 11.365446 33 H 11.060157 12.182078 12.161553 11.015176 9.765931 34 H 6.922508 8.202479 8.661303 7.960830 6.634248 35 H 8.106455 8.962650 8.855244 7.870173 6.884330 36 H 6.273898 7.337906 7.316699 6.226666 4.934882 37 H 2.908713 4.244482 5.284208 5.315782 4.317754 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616858 9.731579 9.749155 8.657215 7.387748 43 H 8.526221 9.741972 9.984967 9.069922 7.752644 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451783 4.168978 0.000000 34 H 10.057383 5.527589 6.131624 0.000000 35 H 9.979697 7.853129 7.020144 4.186052 0.000000 36 H 8.635841 6.862492 4.858606 3.969165 5.131840 37 H 6.626474 9.746362 9.768487 4.951592 7.501957 38 H 4.586215 11.770021 11.276476 6.804617 8.461923 39 H 2.674239 14.047511 13.163620 8.978684 9.868395 40 H 2.674211 13.214405 11.195012 8.584144 8.048793 41 H 4.599807 10.737220 8.879346 6.247282 6.223922 42 H 11.057756 5.194290 2.568195 4.800133 6.248913 43 H 11.347468 4.809823 3.514361 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627762 2.240333 0.000000 39 H 8.339317 4.694287 2.459223 0.000000 40 H 6.545410 6.338945 4.959201 4.302043 0.000000 41 H 4.125877 4.793283 4.296658 4.958209 2.482235 42 H 2.485726 7.482182 8.852046 10.702849 8.919454 43 H 3.242408 6.968743 8.564007 10.616136 9.503447 41 42 43 41 H 0.000000 42 H 6.563839 0.000000 43 H 7.116175 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637801 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418416098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000003 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2798 1246. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000000033 -0.000001020 2 9 0.000000241 0.000001408 -0.000000107 3 9 0.000000336 0.000001322 0.000000967 4 8 0.000000064 0.000000978 -0.000000722 5 1 0.000000174 0.000001189 -0.000000923 6 7 0.000000397 0.000002310 0.000000090 7 7 0.000000244 0.000002022 -0.000000583 8 7 0.000000208 0.000001414 0.000000220 9 7 -0.000000078 -0.000000680 -0.000000150 10 7 -0.000000607 -0.000003731 0.000000514 11 6 0.000000426 0.000002499 -0.000000400 12 6 0.000000461 0.000002004 0.000000386 13 6 0.000000138 0.000000955 0.000000125 14 6 0.000000182 0.000000763 -0.000000164 15 6 0.000000045 0.000000736 0.000000229 16 6 0.000000238 0.000001026 -0.000000162 17 6 0.000000302 0.000001406 0.000000208 18 6 0.000000170 0.000001036 0.000000880 19 6 0.000000226 0.000001282 0.000001111 20 6 0.000000253 0.000001044 0.000000745 21 6 -0.000000081 0.000000188 0.000000081 22 6 0.000000041 -0.000000225 -0.000000236 23 6 -0.000000267 -0.000000870 -0.000000954 24 6 -0.000000201 -0.000001006 -0.000000465 25 6 -0.000000324 -0.000001583 -0.000000166 26 6 -0.000000366 -0.000002007 -0.000000615 27 6 -0.000000463 -0.000002667 -0.000000516 28 6 -0.000000488 -0.000002724 0.000000183 29 6 -0.000000335 -0.000002221 0.000000498 30 6 -0.000000254 -0.000001780 0.000000323 31 6 -0.000000551 -0.000002936 0.000000758 32 1 0.000000420 0.000002812 -0.000000690 33 1 0.000000437 0.000001910 0.000000837 34 1 0.000000133 0.000000976 -0.000000605 35 1 0.000000297 0.000001095 0.000001025 36 1 0.000000014 0.000000092 0.000000442 37 1 -0.000000274 -0.000001065 -0.000001370 38 1 -0.000000378 -0.000001918 -0.000001075 39 1 -0.000000549 -0.000002852 -0.000000671 40 1 -0.000000354 -0.000002329 0.000001074 41 1 -0.000000220 -0.000001439 0.000000697 42 1 0.000000203 0.000000843 0.000000479 43 1 0.000000135 0.000000758 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000062 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 122 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 219 DE= 1.50D-11 DEPred=-1.11D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00149 0.00201 0.00303 0.00498 Eigenvalues --- 0.00845 0.01027 0.01084 0.01395 0.01665 Eigenvalues --- 0.01679 0.01813 0.01832 0.01923 0.01981 Eigenvalues --- 0.02032 0.02068 0.02087 0.02124 0.02156 Eigenvalues --- 0.02176 0.02195 0.02219 0.02262 0.02348 Eigenvalues --- 0.02370 0.02458 0.02531 0.02668 0.02952 Eigenvalues --- 0.03305 0.03409 0.03558 0.04534 0.05083 Eigenvalues --- 0.05384 0.05423 0.05595 0.06459 0.06752 Eigenvalues --- 0.07086 0.07484 0.08446 0.09780 0.11001 Eigenvalues --- 0.11356 0.12404 0.13036 0.14159 0.14477 Eigenvalues --- 0.14724 0.15047 0.15735 0.15894 0.15968 Eigenvalues --- 0.15996 0.16337 0.17405 0.17958 0.20152 Eigenvalues --- 0.20826 0.21333 0.21921 0.22026 0.22598 Eigenvalues --- 0.22775 0.23456 0.23711 0.23957 0.24154 Eigenvalues --- 0.24749 0.25514 0.26143 0.27552 0.27824 Eigenvalues --- 0.28514 0.29112 0.29393 0.30624 0.30741 Eigenvalues --- 0.31593 0.32326 0.33108 0.34309 0.34565 Eigenvalues --- 0.34793 0.34968 0.35226 0.35311 0.35415 Eigenvalues --- 0.35445 0.35527 0.35730 0.35763 0.35892 Eigenvalues --- 0.36122 0.36648 0.36924 0.38311 0.39746 Eigenvalues --- 0.42240 0.42637 0.43130 0.45776 0.45821 Eigenvalues --- 0.46384 0.46853 0.48115 0.48460 0.49192 Eigenvalues --- 0.49817 0.50931 0.51453 0.51688 0.52506 Eigenvalues --- 0.53135 0.55563 0.56376 0.60409 0.60476 Eigenvalues --- 0.62441 0.64650 1.28616 Eigenvalue 1 is 2.78D-09 Eigenvector: D87 D88 D85 D86 D83 1 0.50045 0.49868 0.47712 0.47535 0.06555 D92 D90 D78 D76 D4 1 0.05891 0.05714 -0.05432 -0.05354 -0.05227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.82345706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71869 0.28131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 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0.00000 0.00000 0.00030 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.362639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649331 5.299960 7.297976 2 9 0 -1.111968 7.919088 3.843905 3 9 0 3.888067 9.620470 3.884615 4 8 0 3.115815 5.624268 4.903865 5 1 0 3.257108 5.387578 3.965579 6 7 0 5.254080 7.458847 0.949420 7 7 0 4.347778 6.054551 2.457109 8 7 0 4.950356 7.089332 3.081321 9 7 0 2.054754 7.542568 8.479400 10 7 0 -0.391132 9.414544 15.446010 11 6 0 4.553175 6.322058 1.180062 12 6 0 5.482230 7.915786 2.169079 13 6 0 4.939615 7.173814 4.533779 14 6 0 3.540221 6.926801 5.063322 15 6 0 2.419432 8.004969 4.927829 16 6 0 1.063711 7.508253 4.596290 17 6 0 0.116944 8.358526 4.155737 18 6 0 0.344904 9.789901 4.256595 19 6 0 1.632385 10.179336 4.202718 20 6 0 2.658106 9.344008 4.365651 21 6 0 3.076235 7.577502 6.296753 22 6 0 2.297381 6.917373 7.365220 23 6 0 1.011253 5.521766 8.873265 24 6 0 1.324760 6.764745 9.351565 25 6 0 0.953785 7.318423 10.667675 26 6 0 0.291910 6.537726 11.624991 27 6 0 -0.057183 7.071941 12.854914 28 6 0 0.257848 8.405329 13.143955 29 6 0 0.921886 9.194996 12.199110 30 6 0 1.265320 8.650036 10.970925 31 6 0 -0.101676 8.964303 14.419097 32 1 0 4.184344 5.675297 0.397226 33 1 0 6.010591 8.819246 2.437029 34 1 0 0.834924 6.457465 4.724283 35 1 0 -0.486981 10.425689 4.554559 36 1 0 3.703402 8.371729 6.689410 37 1 0 0.448325 4.732537 9.349592 38 1 0 0.048906 5.501812 11.415451 39 1 0 -0.568930 6.464295 13.592533 40 1 0 1.163507 10.226492 12.429724 41 1 0 1.779048 9.252211 10.231228 42 1 0 5.326254 8.148654 4.819803 43 1 0 5.585181 6.391773 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139573 0.000000 3 F 5.943886 5.281733 0.000000 4 O 2.826219 4.925836 4.195816 0.000000 5 H 3.701012 5.050957 4.280426 0.977940 0.000000 6 N 7.613093 7.008311 3.892811 4.855461 4.168366 7 N 5.593301 5.933677 3.868448 2.772993 1.977346 8 N 5.646131 6.166181 2.860140 2.972141 2.558314 9 N 2.566987 5.626518 5.365702 4.194064 5.144339 10 N 9.353275 11.720275 12.329631 11.738896 12.701433 11 C 6.848785 6.460681 4.317001 4.052113 3.211253 12 C 6.916592 6.803565 2.896614 4.281358 3.817121 13 C 4.688079 6.136205 2.741039 2.421632 2.518794 14 C 3.348993 4.910648 2.960777 1.379181 1.911649 15 C 3.678007 3.695004 2.419716 2.480577 2.911763 16 C 3.538166 2.338471 3.597905 2.802701 3.115453 17 C 4.645073 1.341853 3.985897 4.126632 4.327046 18 C 5.577732 2.406809 3.566662 5.044740 5.286404 19 C 5.778341 3.573365 2.345553 4.841571 5.065264 20 C 5.096124 4.063997 1.349307 3.786242 4.021467 21 C 2.868048 4.865612 3.263617 2.399338 3.203569 22 C 1.743708 5.002674 4.685256 2.898313 3.849533 23 C 1.714024 5.962355 7.068384 4.493976 5.398819 24 C 2.543260 6.132248 6.679314 4.928549 5.885525 25 C 3.989092 7.154857 7.740758 6.384829 7.345172 26 C 4.700821 8.026477 9.074639 7.347270 8.293482 27 C 6.077143 9.111998 10.125525 8.682329 9.635449 28 C 6.764245 9.412957 10.019503 9.154308 10.116569 29 C 6.302507 8.693328 8.837990 8.413323 9.367002 30 C 4.986084 7.548523 7.618158 7.027718 7.980334 31 C 8.197792 10.674636 11.283789 10.585259 11.547745 32 H 7.361217 6.705603 5.273903 4.631863 3.698066 33 H 7.418542 7.315765 2.691203 4.967181 4.657734 34 H 2.937171 2.588782 4.475637 2.434940 2.754499 35 H 6.193809 2.679307 4.498693 6.012969 6.304574 36 H 3.745040 5.611556 3.075765 3.328959 4.064922 37 H 2.444077 6.549902 8.098746 5.260720 6.107858 38 H 4.422183 8.032382 9.402978 7.198727 8.112102 39 H 6.774792 9.871528 11.138668 9.475016 10.415187 40 H 7.130328 9.177046 8.989403 9.034960 9.971960 41 H 4.923524 7.136742 6.697990 6.582531 7.508556 42 H 5.270310 6.515809 2.260354 3.356431 3.554519 43 H 4.715036 6.956381 3.797848 2.586178 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181889 6.613633 6.142410 0.000000 10 N 15.679423 14.228787 13.668345 7.617106 0.000000 11 C 1.355269 1.320832 2.088359 7.811023 15.411908 12 C 1.322276 2.198667 1.340933 7.190760 14.595189 13 C 3.609400 2.432196 1.454953 4.901666 12.349677 14 C 4.488271 2.864492 2.437873 3.775628 11.377373 15 C 4.915406 3.691491 3.263979 3.600064 10.978083 16 C 5.555294 4.180244 4.192450 4.007728 11.111567 17 C 6.122097 5.108190 5.111468 4.807801 11.350928 18 C 6.361700 5.763158 5.466674 5.079977 11.219877 19 C 5.576888 5.237782 4.670609 5.041919 11.449504 20 C 4.686528 4.161496 3.462293 4.531241 11.492484 21 C 5.775038 4.321929 3.753618 2.410102 9.955213 22 C 7.085037 5.388705 5.041789 1.300436 8.874860 23 C 9.194628 7.251435 7.177772 2.308173 7.766684 24 C 9.301472 7.561516 7.250259 1.377886 6.863526 25 C 10.628111 8.973848 8.577753 2.459862 5.388414 26 C 11.808447 10.036612 9.746779 3.743270 4.831440 27 C 13.042239 11.338126 10.981752 4.881279 3.509001 28 C 13.212299 11.681710 11.180702 5.072603 2.595987 29 C 12.179394 10.793781 10.188055 4.224943 3.509214 30 C 10.851715 9.419297 8.846533 2.838554 4.832669 31 C 14.573356 13.090204 12.553235 6.476999 1.158039 32 H 2.151814 2.100872 3.128998 8.564075 16.167339 33 H 2.153132 3.226281 2.128805 7.334084 14.511031 34 H 5.897568 4.200305 4.476088 4.094671 11.189412 35 H 7.399929 6.846973 6.547239 5.493376 10.938707 36 H 6.015434 4.867946 4.027126 2.570917 9.722691 37 H 10.054399 8.028684 8.069324 3.351735 7.732541 38 H 11.851651 9.951769 9.798069 4.099818 5.634582 39 H 13.955103 12.179473 11.888598 5.847266 3.488690 40 H 12.497601 11.269326 10.562889 4.858273 3.489147 41 H 10.071940 8.789786 8.115197 2.463289 5.650662 42 H 3.932036 3.305299 2.070213 4.945979 12.132900 43 H 4.146372 2.796730 2.086460 5.128197 12.457073 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481701 2.537077 0.000000 14 C 4.058509 3.623000 1.516488 0.000000 15 C 4.629341 4.123031 2.682800 1.561080 0.000000 16 C 5.025339 5.057741 3.890808 2.586369 1.481426 17 C 5.716817 5.738391 4.980424 3.819996 2.454095 18 C 6.261033 5.853388 5.294536 4.365569 2.817836 19 C 5.704915 4.907204 4.481131 3.867746 2.423448 20 C 4.782410 3.852326 3.153299 2.666038 1.471745 21 C 5.471564 4.789670 2.596773 1.469709 1.577362 22 C 6.610536 6.175757 3.881265 2.616003 2.671823 23 C 8.507117 8.406371 6.082140 4.783875 4.869880 24 C 8.797277 8.378398 6.037017 4.829446 4.722913 25 C 10.196232 9.648305 7.316586 6.184803 5.963666 26 C 11.282794 10.874408 8.502415 7.332012 7.178520 27 C 12.574573 12.065829 9.706680 8.583197 8.357203 28 C 12.881172 12.164774 9.877788 8.846278 8.505144 29 C 11.952382 11.092098 8.887329 7.932203 7.518666 30 C 10.587279 9.787438 7.557548 6.560830 6.186041 31 C 14.280095 13.503419 11.240105 10.244283 9.867141 32 H 1.080356 3.137476 4.463973 4.873767 5.391534 33 H 3.152773 1.080372 2.872420 4.072037 4.445621 34 H 5.138602 5.500293 4.171084 2.766560 2.224155 35 H 7.323263 6.900840 6.326379 5.359049 3.800849 36 H 5.939375 4.879088 2.758617 2.181423 2.210488 37 H 9.279956 9.329150 7.023074 5.722476 5.843464 38 H 11.212690 10.992892 8.606511 7.387111 7.346730 39 H 13.428537 13.008407 10.625841 9.478738 9.294143 40 H 12.381007 11.369765 9.269508 8.414309 7.924073 41 H 9.909853 8.972059 6.838848 5.934350 5.485595 42 H 4.145095 2.665500 1.087020 2.177646 2.912374 43 H 3.901961 3.166178 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369412 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635644 3.735150 4.064125 3.638574 2.650382 22 C 3.088373 4.139083 4.661236 4.591736 3.875060 23 C 4.716078 5.576922 6.322549 6.625161 6.135164 24 C 4.820123 5.567367 6.005863 6.185845 5.769726 25 C 6.075346 6.647364 6.897889 7.102182 6.835438 26 C 7.137243 7.689973 8.054360 8.375460 8.134625 27 C 8.345755 8.795527 9.026630 9.347247 9.197971 28 C 8.632307 8.989444 8.994986 9.218578 9.148824 29 C 7.788972 8.126712 7.985634 8.088017 8.024945 30 C 6.479219 6.917408 6.872313 6.948534 6.786096 31 C 9.998286 10.283545 10.205757 10.433488 10.432274 32 H 5.543484 6.153850 6.823928 6.425000 5.615802 33 H 5.554523 6.156403 6.029344 4.912859 3.903089 34 H 1.082996 2.110159 3.400585 3.841912 3.432891 35 H 3.304212 2.190193 1.088596 2.162450 3.331260 36 H 3.477744 4.391168 4.382842 3.706776 2.727237 37 H 5.538698 6.343007 7.178178 7.586826 7.140621 38 H 7.180292 7.801852 8.350122 8.741290 8.442161 39 H 9.202594 9.649437 9.952611 10.335180 10.190283 40 H 8.292253 8.546545 8.225615 8.240491 8.248750 41 H 5.941853 6.361828 6.167829 6.101148 5.931793 42 H 4.316171 5.255658 5.274915 4.260179 2.958738 43 H 4.670120 5.864181 6.283163 5.524255 4.197157 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587799 2.539919 1.475239 0.000000 26 C 6.101125 4.723526 3.020203 2.507346 1.401435 27 C 7.285833 5.975333 4.404330 3.778570 2.422152 28 C 7.450690 6.306147 5.207816 4.267557 2.792428 29 C 6.488091 5.517793 4.955991 3.765227 2.422361 30 C 5.126171 4.131390 3.775023 2.485997 1.400788 31 C 8.831466 7.726744 6.621625 5.705493 4.230376 32 H 6.296881 7.325047 9.051812 9.462785 10.891212 33 H 5.004981 6.456943 8.791580 8.601673 9.775852 34 H 2.958144 3.053660 4.256838 4.663271 6.006603 35 H 4.883023 5.287794 6.704057 6.300490 7.007218 36 H 1.085502 2.132784 4.487669 3.915023 4.949388 37 H 4.931487 3.482851 1.080120 2.213146 2.946124 38 H 6.298752 4.843947 2.718312 2.735403 2.162880 39 H 8.231334 6.870258 5.065257 4.654261 3.406316 40 H 6.949029 6.155090 5.899663 4.635165 3.406708 41 H 4.468494 3.732846 4.043487 2.677251 2.147342 42 H 2.751396 4.143582 6.476907 6.201937 7.348835 43 H 3.087873 4.117742 6.093373 6.142538 7.422059 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400254 0.000000 29 C 2.790621 2.428171 1.399019 0.000000 30 C 2.416026 2.790844 2.407684 1.386854 0.000000 31 C 3.721587 2.455541 1.437949 2.455451 3.722543 32 H 11.914593 13.233863 13.614314 12.740344 11.365425 33 H 11.060167 12.182088 12.161564 11.015186 9.765941 34 H 6.922505 8.202474 8.661297 7.960821 6.634240 35 H 8.106414 8.962603 8.855188 7.870113 6.884276 36 H 6.273899 7.337907 7.316702 6.226668 4.934883 37 H 2.908714 4.244483 5.284210 5.315784 4.317755 38 H 1.084470 2.132748 3.385527 3.875026 3.404201 39 H 2.148874 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409114 2.155685 1.084226 2.150272 41 H 3.394493 3.874151 3.393411 2.147221 1.083366 42 H 8.616861 9.731583 9.749160 8.657220 7.387752 43 H 8.526233 9.741987 9.984984 9.069939 7.752659 31 32 33 34 35 31 C 0.000000 32 H 15.026655 0.000000 33 H 13.451795 4.168980 0.000000 34 H 10.057378 5.527552 6.131645 0.000000 35 H 9.979640 7.853083 7.020187 4.186052 0.000000 36 H 8.635845 6.862479 4.858614 3.969168 5.131827 37 H 6.626479 9.746358 9.768496 4.951597 7.501941 38 H 4.586219 11.770014 11.276485 6.804618 8.461890 39 H 2.674243 14.047500 13.163630 8.978680 9.868350 40 H 2.674213 13.214379 11.195021 8.584133 8.048727 41 H 4.599810 10.737195 8.879355 6.247272 6.223866 42 H 11.057764 5.194289 2.568194 4.800134 6.248914 43 H 11.347488 4.809839 3.514346 4.755717 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627762 2.240333 0.000000 39 H 8.339319 4.694288 2.459224 0.000000 40 H 6.545412 6.338946 4.959202 4.302044 0.000000 41 H 4.125878 4.793283 4.296658 4.958210 2.482236 42 H 2.485727 7.482182 8.852048 10.702853 8.919460 43 H 3.242415 6.968747 8.564017 10.616150 9.503465 41 42 43 41 H 0.000000 42 H 6.563843 0.000000 43 H 7.116189 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278197 0.0637802 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4427506161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000023 -0.000014 0.000010 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2169 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2679 2482. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000000194 -0.000001377 2 9 0.000000193 0.000001517 -0.000000140 3 9 0.000000148 0.000001009 0.000001283 4 8 0.000000137 0.000000769 -0.000000755 5 1 0.000000095 0.000001322 -0.000001096 6 7 0.000000494 0.000003275 0.000001019 7 7 -0.000000338 0.000001043 0.000000190 8 7 0.000000405 0.000001827 -0.000000900 9 7 -0.000000434 -0.000000769 0.000000043 10 7 -0.000000836 -0.000003053 0.000000903 11 6 0.000000939 0.000002675 -0.000000016 12 6 0.000000421 0.000002123 -0.000000465 13 6 0.000000290 0.000000941 -0.000000016 14 6 -0.000000507 0.000000472 0.000000032 15 6 0.000000568 0.000001805 -0.000000144 16 6 -0.000000088 0.000000918 -0.000000100 17 6 0.000000364 0.000000457 0.000000154 18 6 0.000000476 0.000001608 0.000000893 19 6 0.000000233 0.000001327 0.000000930 20 6 0.000000258 0.000000370 0.000000790 21 6 0.000000703 0.000000397 0.000000368 22 6 -0.000000120 -0.000000413 -0.000000584 23 6 -0.000000107 -0.000000669 -0.000000995 24 6 -0.000000161 -0.000001146 -0.000000169 25 6 -0.000000234 -0.000001754 -0.000000349 26 6 -0.000000497 -0.000002018 -0.000000152 27 6 -0.000000422 -0.000001861 -0.000000156 28 6 -0.000000439 -0.000001985 0.000000332 29 6 -0.000000621 -0.000002723 0.000000919 30 6 -0.000000430 -0.000001135 0.000000848 31 6 0.000000088 -0.000004850 -0.000001087 32 1 0.000000592 0.000002675 -0.000000590 33 1 0.000000215 0.000001506 0.000000654 34 1 0.000000192 0.000001176 -0.000000570 35 1 0.000000035 0.000001164 0.000001073 36 1 -0.000000104 -0.000000033 0.000000453 37 1 -0.000000260 -0.000000870 -0.000001376 38 1 -0.000000402 -0.000001874 -0.000001076 39 1 -0.000000517 -0.000002801 -0.000000768 40 1 -0.000000348 -0.000002520 0.000001026 41 1 -0.000000208 -0.000001471 0.000000777 42 1 0.000000221 0.000000996 0.000000449 43 1 0.000000010 0.000000768 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001581 RMS 0.000000244 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 124 131 132 134 135 136 137 156 157 164 165 166 167 173 174 175 182 184 186 188 191 192 193 195 196 198 199 206 210 211 212 213 220 DE= -2.77D-11 DEPred=-2.36D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00023 0.00183 0.00224 0.00711 Eigenvalues --- 0.00799 0.01076 0.01211 0.01441 0.01602 Eigenvalues --- 0.01731 0.01809 0.01830 0.01901 0.01966 Eigenvalues --- 0.02056 0.02065 0.02082 0.02124 0.02162 Eigenvalues --- 0.02175 0.02187 0.02211 0.02238 0.02326 Eigenvalues --- 0.02398 0.02504 0.02552 0.02614 0.02769 Eigenvalues --- 0.03188 0.03488 0.03784 0.04598 0.05151 Eigenvalues --- 0.05428 0.05580 0.06119 0.06498 0.06790 Eigenvalues --- 0.07141 0.07588 0.08532 0.09879 0.10761 Eigenvalues --- 0.11085 0.12747 0.13493 0.14130 0.14750 Eigenvalues --- 0.14764 0.15126 0.15733 0.15901 0.15973 Eigenvalues --- 0.16005 0.16986 0.17441 0.18039 0.19936 Eigenvalues --- 0.20794 0.21648 0.22005 0.22519 0.22605 Eigenvalues --- 0.23276 0.23632 0.23718 0.23816 0.24244 Eigenvalues --- 0.24709 0.25901 0.26556 0.27584 0.28114 Eigenvalues --- 0.28674 0.29325 0.29741 0.30345 0.31546 Eigenvalues --- 0.32007 0.32726 0.33336 0.34335 0.34536 Eigenvalues --- 0.34796 0.35038 0.35309 0.35373 0.35416 Eigenvalues --- 0.35464 0.35510 0.35718 0.35818 0.35948 Eigenvalues --- 0.36149 0.36636 0.37428 0.37959 0.40923 Eigenvalues --- 0.42708 0.43322 0.43660 0.45745 0.45849 Eigenvalues --- 0.46308 0.47031 0.48263 0.48471 0.49827 Eigenvalues --- 0.50467 0.51344 0.51621 0.51828 0.53300 Eigenvalues --- 0.53922 0.56225 0.57125 0.60305 0.60969 Eigenvalues --- 0.62956 0.65971 1.29277 Eigenvalue 1 is 5.06D-07 Eigenvector: D24 D25 D23 D87 D85 1 0.35012 0.33868 0.33012 -0.26538 -0.25781 D88 D86 D21 D19 D22 1 -0.25567 -0.24810 0.17863 -0.17219 0.16718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.19385034D-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= 1.00000000D-04 Quartic linear search produced a step of -0.24155. Iteration 1 RMS(Cart)= 0.00066252 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 0.00014 0.00014 3.29527 R2 3.23904 0.00000 0.00000 -0.00002 -0.00002 3.23901 R3 2.53573 0.00000 -0.00000 -0.00005 -0.00005 2.53568 R4 2.54982 -0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00003 0.00003 1.84807 R6 2.60627 0.00000 -0.00000 0.00002 0.00002 2.60629 R7 2.56109 0.00000 0.00000 0.00005 0.00005 2.56114 R8 2.49874 -0.00000 -0.00000 -0.00008 -0.00008 2.49866 R9 2.55184 -0.00000 0.00000 0.00006 0.00006 2.55190 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 -0.00007 -0.00007 2.53393 R12 2.74946 -0.00000 -0.00000 -0.00002 -0.00002 2.74944 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60382 R15 2.18838 0.00000 0.00000 0.00001 0.00001 2.18838 R16 2.04158 -0.00000 -0.00000 0.00001 0.00001 2.04159 R17 2.04161 -0.00000 -0.00000 -0.00005 -0.00005 2.04156 R18 2.86575 0.00000 0.00000 0.00009 0.00009 2.86583 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00003 0.00003 2.06609 R21 2.95001 -0.00000 0.00000 -0.00014 -0.00014 2.94987 R22 2.77735 -0.00000 -0.00000 0.00008 0.00008 2.77743 R23 2.79949 0.00000 0.00000 0.00008 0.00008 2.79957 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78120 R25 2.98078 0.00000 0.00000 0.00009 0.00009 2.98087 R26 2.54477 -0.00000 -0.00000 -0.00005 -0.00005 2.54472 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00012 0.00012 2.74574 R29 2.54389 0.00000 0.00000 -0.00006 -0.00006 2.54383 R30 2.05715 0.00000 0.00000 0.00003 0.00003 2.05718 R31 2.51868 0.00000 0.00000 -0.00004 -0.00004 2.51864 R32 2.79271 -0.00000 0.00000 0.00010 0.00010 2.79281 R33 2.05130 -0.00000 -0.00000 0.00001 0.00001 2.05131 R34 2.58558 -0.00000 -0.00000 -0.00004 -0.00004 2.58554 R35 2.04113 -0.00000 -0.00000 -0.00001 -0.00001 2.04112 R36 2.78780 0.00000 0.00000 -0.00004 -0.00004 2.78776 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00003 0.00003 2.64713 R39 2.61845 -0.00000 -0.00000 0.00002 0.00002 2.61847 R40 2.04935 -0.00000 -0.00000 0.00002 0.00002 2.04937 R41 2.64610 -0.00000 -0.00000 -0.00010 -0.00010 2.64600 R42 2.04859 -0.00000 -0.00000 -0.00001 -0.00001 2.04858 R43 2.64376 -0.00000 -0.00000 -0.00007 -0.00007 2.64369 R44 2.71733 -0.00000 -0.00000 -0.00014 -0.00014 2.71719 R45 2.62077 -0.00000 -0.00000 -0.00001 -0.00001 2.62076 R46 2.04889 -0.00000 -0.00000 -0.00002 -0.00002 2.04887 R47 2.04727 -0.00000 -0.00000 0.00004 0.00004 2.04730 A1 1.55367 -0.00000 -0.00000 -0.00003 -0.00003 1.55364 A2 1.87030 -0.00000 0.00000 -0.00016 -0.00016 1.87014 A3 1.79478 -0.00000 -0.00000 0.00003 0.00003 1.79482 A4 1.79501 -0.00000 -0.00000 0.00004 0.00004 1.79505 A5 1.91220 0.00000 0.00000 -0.00005 -0.00004 1.91216 A6 2.09747 -0.00000 -0.00000 -0.00002 -0.00002 2.09745 A7 2.27349 0.00000 0.00000 0.00007 0.00007 2.27356 A8 1.94956 0.00000 0.00000 0.00004 0.00004 1.94959 A9 1.99857 0.00000 0.00000 -0.00008 -0.00008 1.99849 A10 2.15963 -0.00000 -0.00000 0.00002 0.00001 2.15965 A11 2.12499 -0.00000 -0.00000 0.00006 0.00006 2.12505 A12 1.92419 -0.00000 -0.00000 0.00005 0.00005 1.92424 A13 2.21697 -0.00000 -0.00000 -0.00001 -0.00001 2.21696 A14 2.14202 0.00000 0.00000 -0.00004 -0.00004 2.14197 A15 1.92404 0.00000 0.00000 0.00011 0.00011 1.92416 A16 1.88822 0.00000 0.00000 0.00001 0.00001 1.88823 A17 1.90418 -0.00000 -0.00000 0.00004 0.00004 1.90421 A18 1.96321 -0.00000 0.00000 -0.00013 -0.00013 1.96307 A19 1.87323 0.00000 -0.00000 -0.00004 -0.00004 1.87319 A20 1.91039 0.00000 0.00000 0.00002 0.00002 1.91041 A21 1.97950 0.00000 0.00000 -0.00005 -0.00005 1.97946 A22 2.00568 0.00000 0.00000 0.00016 0.00016 2.00584 A23 2.00206 0.00000 0.00000 0.00018 0.00018 2.00224 A24 2.11732 -0.00000 -0.00000 -0.00004 -0.00004 2.11728 A25 2.10861 -0.00000 -0.00000 -0.00025 -0.00025 2.10836 A26 2.03184 -0.00000 -0.00000 -0.00009 -0.00009 2.03175 A27 2.14731 -0.00000 -0.00000 0.00010 0.00010 2.14741 A28 1.94764 0.00000 0.00000 0.00003 0.00003 1.94767 A29 2.07649 0.00000 -0.00000 -0.00023 -0.00023 2.07627 A30 2.10661 -0.00000 0.00000 0.00014 0.00014 2.10675 A31 2.10008 -0.00000 0.00000 0.00003 0.00003 2.10011 A32 2.08542 -0.00000 -0.00000 -0.00007 -0.00007 2.08535 A33 2.09759 0.00000 0.00000 0.00004 0.00004 2.09763 A34 2.10963 0.00000 0.00000 0.00010 0.00010 2.10973 A35 2.07425 -0.00000 -0.00000 -0.00002 -0.00002 2.07423 A36 2.08177 -0.00000 -0.00000 -0.00008 -0.00008 2.08168 A37 2.01782 -0.00000 0.00000 0.00002 0.00002 2.01784 A38 2.06518 -0.00000 -0.00000 -0.00010 -0.00010 2.06508 A39 2.18079 0.00000 0.00000 0.00007 0.00007 2.18086 A40 2.15296 -0.00000 -0.00000 0.00004 0.00004 2.15300 A41 2.06057 -0.00000 -0.00000 -0.00003 -0.00003 2.06053 A42 2.12883 0.00000 -0.00000 0.00002 0.00002 2.12885 A43 2.08531 0.00000 0.00000 -0.00001 -0.00001 2.08530 A44 2.18386 -0.00000 -0.00000 0.00013 0.00013 2.18398 A45 2.03210 0.00000 0.00000 -0.00003 -0.00003 2.03207 A46 2.12829 0.00000 -0.00000 -0.00024 -0.00024 2.12805 A47 1.93502 -0.00000 0.00000 0.00022 0.00022 1.93524 A48 1.94958 0.00000 0.00000 -0.00002 -0.00002 1.94956 A49 1.99285 0.00000 -0.00000 -0.00004 -0.00004 1.99281 A50 2.19238 -0.00000 -0.00000 0.00006 0.00006 2.19243 A51 2.09789 0.00000 0.00000 -0.00002 -0.00002 2.09787 A52 1.93215 0.00000 0.00000 0.00006 0.00006 1.93221 A53 2.09990 -0.00000 0.00000 0.00011 0.00011 2.10001 A54 2.25113 -0.00000 -0.00000 -0.00017 -0.00017 2.25096 A55 1.99649 -0.00000 -0.00000 -0.00002 -0.00002 1.99647 A56 2.07837 0.00000 0.00000 0.00001 0.00001 2.07838 A57 2.20832 0.00000 0.00000 0.00001 0.00001 2.20833 A58 2.11660 0.00000 -0.00000 -0.00000 -0.00000 2.11659 A59 2.08747 0.00000 0.00000 0.00003 0.00004 2.08750 A60 2.07912 -0.00000 -0.00000 -0.00003 -0.00003 2.07909 A61 2.10662 -0.00000 -0.00000 -0.00001 -0.00001 2.10661 A62 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10128 A63 2.07525 0.00000 0.00000 0.00003 0.00003 2.07528 A64 2.08711 -0.00000 -0.00000 0.00002 0.00002 2.08713 A65 2.10225 -0.00000 -0.00000 -0.00003 -0.00003 2.10221 A66 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A67 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 A68 2.09090 -0.00000 -0.00000 -0.00007 -0.00007 2.09082 A69 2.09226 0.00000 0.00000 0.00007 0.00007 2.09233 A70 2.08729 0.00000 -0.00000 0.00002 0.00002 2.08732 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 -0.00000 0.00000 -0.00002 -0.00002 2.10249 A73 2.10620 -0.00000 0.00000 -0.00001 -0.00001 2.10619 A74 2.07835 0.00000 0.00000 -0.00003 -0.00003 2.07831 A75 2.09864 0.00000 -0.00000 0.00004 0.00004 2.09868 A76 3.14168 0.00000 0.00000 -0.00006 -0.00006 3.14162 A77 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14165 D1 0.00857 -0.00000 -0.00000 -0.00011 -0.00011 0.00846 D2 3.13761 -0.00000 -0.00000 -0.00030 -0.00030 3.13730 D3 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-0.00000 -0.00001 0.00079 0.00078 -2.97976 D22 1.22569 -0.00000 -0.00001 0.00074 0.00073 1.22642 D23 2.30628 -0.00000 -0.00001 0.00145 0.00145 2.30773 D24 0.15294 -0.00000 -0.00001 0.00154 0.00154 0.15448 D25 -1.92402 -0.00000 -0.00001 0.00149 0.00149 -1.92253 D26 -0.00562 0.00000 0.00000 0.00008 0.00008 -0.00554 D27 -3.13540 0.00000 0.00000 0.00026 0.00026 -3.13514 D28 -0.00157 -0.00000 -0.00000 0.00001 0.00001 -0.00156 D29 -3.13791 -0.00000 -0.00000 0.00000 0.00000 -3.13790 D30 1.20810 -0.00000 -0.00000 0.00010 0.00010 1.20820 D31 -1.29143 -0.00000 -0.00000 -0.00007 -0.00007 -1.29150 D32 -2.59553 -0.00000 -0.00000 -0.00000 -0.00001 -2.59554 D33 -2.96605 -0.00000 -0.00000 0.00010 0.00010 -2.96595 D34 0.81761 -0.00000 -0.00000 -0.00007 -0.00008 0.81754 D35 -0.48649 -0.00000 -0.00000 -0.00001 -0.00001 -0.48650 D36 -0.86380 -0.00000 -0.00000 0.00002 0.00002 -0.86379 D37 2.91985 -0.00000 -0.00000 -0.00016 -0.00016 2.91970 D38 1.61575 -0.00000 -0.00000 -0.00009 -0.00009 1.61566 D39 -0.03983 0.00000 0.00000 0.00039 0.00039 -0.03944 D40 -2.56006 0.00000 0.00000 0.00031 0.00031 -2.55975 D41 2.45083 0.00000 0.00000 0.00049 0.00049 2.45133 D42 -0.06940 0.00000 0.00000 0.00041 0.00042 -0.06899 D43 0.07408 -0.00000 -0.00000 -0.00052 -0.00052 0.07356 D44 2.66964 -0.00000 -0.00000 -0.00037 -0.00037 2.66926 D45 -2.39756 -0.00000 -0.00000 -0.00033 -0.00033 -2.39789 D46 0.19800 -0.00000 -0.00000 -0.00018 -0.00018 0.19782 D47 -2.86957 0.00000 0.00000 0.00007 0.00007 -2.86950 D48 0.28713 0.00000 0.00000 -0.00011 -0.00011 0.28702 D49 -0.28055 0.00000 0.00000 0.00017 0.00017 -0.28038 D50 2.87615 -0.00000 0.00000 -0.00001 -0.00001 2.87614 D51 2.30012 0.00000 0.00000 0.00012 0.00012 2.30024 D52 -0.82637 0.00000 0.00000 -0.00006 -0.00005 -0.82642 D53 0.06118 -0.00000 -0.00000 0.00002 0.00002 0.06120 D54 3.06602 0.00000 -0.00000 -0.00013 -0.00013 3.06589 D55 -2.48518 -0.00000 -0.00000 -0.00001 -0.00002 -2.48520 D56 0.51966 0.00000 -0.00000 -0.00017 -0.00017 0.51949 D57 1.22832 -0.00000 -0.00000 0.00017 0.00017 1.22849 D58 -2.05002 -0.00000 -0.00000 0.00001 0.00001 -2.05001 D59 -0.20680 0.00000 -0.00000 -0.00015 -0.00015 -0.20695 D60 -2.55868 -0.00000 -0.00000 -0.00012 -0.00012 -2.55881 D61 2.32187 0.00000 0.00000 -0.00026 -0.00025 2.32162 D62 -0.03001 0.00000 0.00000 -0.00022 -0.00022 -0.03024 D63 3.13389 -0.00000 -0.00000 -0.00012 -0.00012 3.13376 D64 -0.21011 -0.00000 -0.00000 -0.00013 -0.00013 -0.21025 D65 -0.02292 0.00000 0.00000 0.00005 0.00005 -0.02287 D66 2.91627 0.00000 -0.00000 0.00004 0.00004 2.91631 D67 -2.83403 0.00000 -0.00000 0.00011 0.00010 -2.83392 D68 0.50738 -0.00000 -0.00000 0.00016 0.00015 0.50754 D69 0.50585 -0.00000 0.00000 0.00010 0.00010 0.50595 D70 -2.43593 -0.00000 -0.00000 0.00015 0.00015 -2.43578 D71 -0.27011 -0.00000 -0.00000 -0.00012 -0.00012 -0.27023 D72 2.65667 -0.00000 -0.00000 -0.00020 -0.00020 2.65647 D73 2.74734 0.00000 0.00000 -0.00001 -0.00001 2.74733 D74 -0.25196 0.00000 0.00000 0.00016 0.00016 -0.25180 D75 -0.11180 -0.00000 -0.00000 0.00060 0.00060 -0.11119 D76 3.01654 -0.00000 -0.00000 0.00040 0.00040 3.01694 D77 1.20784 -0.00000 -0.00000 0.00040 0.00040 1.20824 D78 -1.94701 -0.00000 -0.00000 0.00020 0.00020 -1.94681 D79 -2.72921 -0.00000 -0.00000 0.00047 0.00046 -2.72875 D80 0.39912 -0.00000 -0.00000 0.00027 0.00026 0.39939 D81 0.00799 0.00000 0.00000 -0.00010 -0.00010 0.00789 D82 -3.13932 0.00000 0.00000 -0.00009 -0.00009 -3.13941 D83 -3.13308 0.00000 0.00000 -0.00004 -0.00004 -3.13312 D84 0.00280 0.00000 0.00000 -0.00003 -0.00003 0.00277 D85 -3.06470 -0.00000 -0.00000 -0.00056 -0.00056 -3.06526 D86 0.07822 -0.00000 -0.00000 -0.00052 -0.00052 0.07770 D87 0.08285 -0.00000 -0.00000 -0.00057 -0.00057 0.08228 D88 -3.05741 -0.00000 -0.00000 -0.00053 -0.00053 -3.05794 D89 -3.13569 -0.00000 0.00000 0.00013 0.00013 -3.13557 D90 0.01121 -0.00000 -0.00000 -0.00000 -0.00000 0.01121 D91 0.00457 0.00000 0.00000 0.00009 0.00009 0.00466 D92 -3.13171 -0.00000 -0.00000 -0.00004 -0.00004 -3.13175 D93 3.13674 0.00000 0.00000 -0.00005 -0.00005 3.13669 D94 -0.00378 0.00000 -0.00000 -0.00012 -0.00012 -0.00390 D95 -0.00355 0.00000 0.00000 -0.00002 -0.00002 -0.00356 D96 3.13912 -0.00000 -0.00000 -0.00008 -0.00008 3.13903 D97 -0.00233 -0.00000 -0.00000 -0.00008 -0.00008 -0.00240 D98 -3.14138 -0.00000 -0.00000 -0.00015 -0.00015 -3.14153 D99 3.13403 -0.00000 -0.00000 0.00005 0.00005 3.13408 D100 -0.00502 -0.00000 -0.00000 -0.00003 -0.00003 -0.00505 D101 -0.00098 0.00000 0.00000 -0.00002 -0.00002 -0.00100 D102 -3.14108 0.00000 -0.00000 -0.00012 -0.00012 -3.14120 D103 3.13808 0.00000 0.00000 0.00006 0.00006 3.13814 D104 -0.00202 0.00000 -0.00000 -0.00004 -0.00004 -0.00206 D105 0.00199 0.00000 0.00000 0.00009 0.00009 0.00208 D106 -3.14073 0.00000 0.00000 0.00008 0.00008 -3.14065 D107 -3.14110 0.00000 0.00000 0.00019 0.00020 -3.14090 D108 -0.00063 0.00000 0.00000 0.00018 0.00018 -0.00045 D109 0.00030 -0.00000 -0.00000 -0.00007 -0.00007 0.00023 D110 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00006 -0.00006 -3.14021 D112 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003455 0.000006 NO RMS Displacement 0.000662 0.000004 NO Predicted change in Energy=-5.593064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649277 5.299628 7.298160 2 9 0 -1.112452 7.918594 3.844974 3 9 0 3.887485 9.620338 3.884225 4 8 0 3.115841 5.624033 4.903341 5 1 0 3.256807 5.387825 3.964868 6 7 0 5.255510 7.459044 0.949329 7 7 0 4.347202 6.055506 2.456471 8 7 0 4.950349 7.089780 3.081043 9 7 0 2.054695 7.542420 8.479305 10 7 0 -0.391681 9.414968 15.445569 11 6 0 4.553429 6.322857 1.179524 12 6 0 5.483471 7.915689 2.169088 13 6 0 4.939464 7.173864 4.533512 14 6 0 3.540053 6.926610 5.063033 15 6 0 2.419303 8.004752 4.927894 16 6 0 1.063455 7.507922 4.596849 17 6 0 0.116499 8.358052 4.156500 18 6 0 0.344440 9.789499 4.257294 19 6 0 1.631849 10.179009 4.202979 20 6 0 2.657699 9.343825 4.365677 21 6 0 3.076361 7.577150 6.296709 22 6 0 2.297325 6.917130 7.365181 23 6 0 1.011433 5.521603 8.873508 24 6 0 1.324830 6.764654 9.351626 25 6 0 0.953888 7.318463 10.667667 26 6 0 0.291555 6.538019 11.624877 27 6 0 -0.057635 7.072421 12.854701 28 6 0 0.257817 8.405643 13.143785 29 6 0 0.922391 9.195019 12.199131 30 6 0 1.265861 8.649968 10.971006 31 6 0 -0.101974 8.964700 14.418734 32 1 0 4.184474 5.676439 0.396456 33 1 0 6.012419 8.818688 2.437333 34 1 0 0.834870 6.457098 4.724921 35 1 0 -0.487435 10.425164 4.555607 36 1 0 3.703778 8.371149 6.689440 37 1 0 0.448618 4.732475 9.350126 38 1 0 0.048170 5.502198 11.415272 39 1 0 -0.569859 6.464998 13.592164 40 1 0 1.164406 10.226395 12.429816 41 1 0 1.780020 9.251931 10.231409 42 1 0 5.325912 8.148688 4.819841 43 1 0 5.585083 6.391790 4.942051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139127 0.000000 3 F 5.944162 5.281746 0.000000 4 O 2.826872 4.925811 4.195770 0.000000 5 H 3.701725 5.050703 4.280004 0.977956 0.000000 6 N 7.614175 7.010484 3.893110 4.855889 4.168722 7 N 5.593934 5.933537 3.867538 2.773011 1.977377 8 N 5.646751 6.166691 2.859809 2.972306 2.558492 9 N 2.567019 5.625776 5.365783 4.194491 5.144657 10 N 9.353171 11.718893 12.329562 11.739356 12.701805 11 C 6.849730 6.461672 4.316512 4.052385 3.211488 12 C 6.917529 6.805498 2.897361 4.281763 3.817454 13 C 4.688429 6.136318 2.741071 2.421642 2.518854 14 C 3.349313 4.910550 2.960822 1.379190 1.911558 15 C 3.678152 3.695055 2.419694 2.480643 2.911553 16 C 3.537913 2.338491 3.597955 2.802724 3.115287 17 C 4.644716 1.341824 3.985955 4.126582 4.326720 18 C 5.577491 2.406829 3.566646 5.044714 5.286032 19 C 5.778305 3.573350 2.345551 4.841543 5.064843 20 C 5.096263 4.064044 1.349307 3.786268 4.021134 21 C 2.868202 4.865568 3.263835 2.399520 3.203621 22 C 1.743781 5.002137 4.685403 2.898745 3.849872 23 C 1.714013 5.961763 7.068540 4.494580 5.399477 24 C 2.543283 6.131487 6.679416 4.929094 5.886030 25 C 3.989090 7.153954 7.740782 6.385341 7.345632 26 C 4.700798 8.025218 9.074640 7.347857 8.294058 27 C 6.077128 9.110644 10.125477 8.682908 9.636001 28 C 6.764232 9.411841 10.019452 9.154812 10.117000 29 C 6.302536 8.692629 8.838005 8.413781 9.367354 30 C 4.986139 7.547955 7.618201 7.028176 7.980690 31 C 8.197695 10.673322 11.283683 10.585702 11.548106 32 H 7.362250 6.706486 5.273242 4.632141 3.698301 33 H 7.419463 7.318156 2.692858 4.967613 4.658067 34 H 2.936759 2.588888 4.475636 2.434884 2.754416 35 H 6.193403 2.679279 4.498713 6.012933 6.304214 36 H 3.745098 5.611762 3.076272 3.329033 4.064886 37 H 2.444137 6.549427 8.098956 5.261449 6.108716 38 H 4.422125 8.030905 9.402982 7.199353 8.112764 39 H 6.774743 9.869908 11.138589 9.475613 10.415781 40 H 7.130360 9.176576 8.989416 9.035356 9.972224 41 H 4.923591 7.136578 6.698050 6.582884 7.508778 42 H 5.270375 6.515815 2.260576 3.356377 3.554510 43 H 4.715362 6.956413 3.797941 2.586137 2.717296 6 7 8 9 10 6 N 0.000000 7 N 2.250871 0.000000 8 N 2.184876 1.350407 0.000000 9 N 8.182464 6.613700 6.142551 0.000000 10 N 15.679840 14.228832 13.668405 7.617088 0.000000 11 C 1.355296 1.320833 2.088418 7.811390 15.412181 12 C 1.322234 2.198630 1.340898 7.191292 14.595555 13 C 3.609374 2.432200 1.454942 4.901735 12.349763 14 C 4.488746 2.864346 2.438000 3.775769 11.377501 15 C 4.916386 3.691109 3.264081 3.599891 10.977788 16 C 5.556989 4.180159 4.192906 4.007145 11.110759 17 C 6.124018 5.107901 5.111870 4.807131 11.349820 18 C 6.363353 5.762618 5.466850 5.079342 11.218718 19 C 5.578115 5.237051 4.670602 5.041564 11.448767 20 C 4.687479 4.160833 3.462261 4.531072 11.492075 21 C 5.775562 4.321789 3.753647 2.410132 9.955226 22 C 7.085739 5.388861 5.042042 1.300434 8.874831 23 C 9.195569 7.251950 7.178223 2.308137 7.766531 24 C 9.302205 7.561797 7.250538 1.377885 6.863434 25 C 10.628726 8.974039 8.577928 2.459849 5.388343 26 C 11.809168 10.036969 9.747096 3.743274 4.831287 27 C 13.042886 11.338425 10.982012 4.881283 3.508805 28 C 13.212788 11.681819 11.180793 5.072603 2.595919 29 C 12.179803 10.793762 10.188033 4.224962 3.509205 30 C 10.852171 9.419299 8.846533 2.838573 4.832638 31 C 14.573761 13.090237 12.553267 6.476952 1.158043 32 H 2.151852 2.100913 3.129074 8.564479 16.167671 33 H 2.153068 3.226219 2.128727 7.334703 14.511453 34 H 5.899242 4.200431 4.476582 4.094056 11.188642 35 H 7.401657 6.846458 6.547413 5.492544 10.937135 36 H 6.015703 4.867671 4.026955 2.570970 9.722765 37 H 10.055535 8.029436 8.069936 3.351657 7.732158 38 H 11.852493 9.952283 9.798527 4.099823 5.634407 39 H 13.955799 12.179853 11.888932 5.847260 3.488436 40 H 12.497878 11.269167 10.562731 4.858279 3.489210 41 H 10.072263 8.789608 8.115024 2.463279 5.650693 42 H 3.932103 3.305269 2.070206 4.945715 12.132618 43 H 4.146020 2.797060 2.086487 5.128328 12.457335 11 12 13 14 15 11 C 0.000000 12 C 2.093162 0.000000 13 C 3.481734 2.537075 0.000000 14 C 4.058705 3.623544 1.516535 0.000000 15 C 4.629637 4.124084 2.682745 1.561004 0.000000 16 C 5.026173 5.059332 3.890894 2.586270 1.481471 17 C 5.717582 5.740198 4.980504 3.819888 2.454134 18 C 6.261459 5.855033 5.294534 4.365465 2.817815 19 C 5.704982 4.908597 4.481123 3.867691 2.423423 20 C 4.782427 3.853514 3.153308 2.666042 1.471746 21 C 5.471797 4.790203 2.596662 1.469751 1.577411 22 C 6.611015 6.176410 3.881386 2.616171 2.671736 23 C 8.507945 8.407141 6.082348 4.784108 4.869908 24 C 8.797857 8.379023 6.037156 4.829645 4.722830 25 C 10.196704 9.648816 7.316664 6.184959 5.963508 26 C 11.283406 10.875013 8.502635 7.332226 7.178314 27 C 12.575115 12.066370 9.706877 8.583397 8.356957 28 C 12.881530 12.165176 9.877849 8.846421 8.504917 29 C 11.952635 11.092426 8.887275 7.932322 7.518536 30 C 10.587571 9.787807 7.557484 6.560950 6.185947 31 C 14.280363 13.503757 11.240142 10.244379 9.866832 32 H 1.080361 3.137492 4.464025 4.873925 5.391734 33 H 3.152762 1.080347 2.872394 4.072696 4.447006 34 H 5.139605 5.501751 4.171101 2.766365 2.224154 35 H 7.323740 6.902511 6.326347 5.358919 3.800804 36 H 5.939409 4.879378 2.758339 2.181444 2.210694 37 H 9.281030 9.330054 7.023378 5.722793 5.843589 38 H 11.213446 10.993605 8.606848 7.387363 7.346504 39 H 13.429144 13.008996 10.626114 9.478953 9.293843 40 H 12.381121 11.369971 9.269338 8.414379 7.923970 41 H 9.909989 8.972297 6.838602 5.934387 5.485564 42 H 4.145154 2.665635 1.087019 2.177593 2.912176 43 H 3.902009 3.165741 1.093328 2.117266 3.553028 16 17 18 19 20 16 C 0.000000 17 C 1.346608 0.000000 18 C 2.416169 1.452982 0.000000 19 C 2.759150 2.369458 1.346139 0.000000 20 C 2.442456 2.733715 2.358291 1.332806 0.000000 21 C 2.635547 3.735115 4.064123 3.638680 2.650529 22 C 3.087901 4.138586 4.660818 4.591540 3.875015 23 C 4.715717 5.576425 6.322124 6.624967 6.135154 24 C 4.819612 5.566715 6.005253 6.185519 5.769605 25 C 6.074762 6.646598 6.897124 7.101728 6.835213 26 C 7.136506 7.688941 8.053334 8.374829 8.134320 27 C 8.344976 8.794423 9.025496 9.346525 9.197600 28 C 8.631632 8.988523 8.994014 9.217961 9.148486 29 C 7.788510 8.126124 7.984999 8.087646 8.024739 30 C 6.478821 6.916918 6.871788 6.948245 6.785943 31 C 9.997492 10.282471 10.204628 10.432753 10.431849 32 H 5.544222 6.154461 6.824163 6.424846 5.615646 33 H 5.556426 6.158700 6.031643 4.915015 3.904923 34 H 1.082998 2.110162 3.400602 3.841903 3.432922 35 H 3.304127 2.190200 1.088612 2.162476 3.331251 36 H 3.477845 4.391415 4.383173 3.707255 2.727683 37 H 5.538481 6.342623 7.177832 7.586692 7.140680 38 H 7.179458 7.800663 8.348974 8.740582 8.441832 39 H 9.201690 9.648135 9.951284 10.334321 10.189840 40 H 8.291903 8.546144 8.225165 8.240243 8.248588 41 H 5.941658 6.361670 6.167651 6.101098 5.931743 42 H 4.316115 5.255648 5.274825 4.260144 2.958712 43 H 4.670122 5.864186 6.283124 5.524248 4.197177 21 22 23 24 25 21 C 0.000000 22 C 1.477889 0.000000 23 C 3.889614 2.424060 0.000000 24 C 3.613935 2.216970 1.368207 0.000000 25 C 4.865910 3.587799 2.539886 1.475217 0.000000 26 C 6.101173 4.723541 3.020158 2.507327 1.401437 27 C 7.285873 5.975347 4.404298 3.778553 2.422155 28 C 7.450708 6.306150 5.207773 4.267533 2.792425 29 C 6.488118 5.517816 4.955975 3.765225 2.422362 30 C 5.126198 4.131418 3.775037 2.486017 1.400803 31 C 8.831443 7.726693 6.621489 5.705397 4.230301 32 H 6.297111 7.325556 9.052766 9.463447 10.891772 33 H 5.005660 6.457673 8.792326 8.602325 9.776390 34 H 2.957924 3.053093 4.256418 4.662729 6.006025 35 H 4.882956 5.287239 6.703416 6.299637 7.006160 36 H 1.085506 2.132817 4.487627 3.915030 4.949377 37 H 4.931588 3.482878 1.080114 2.213029 2.945937 38 H 6.298813 4.843961 2.718237 2.735377 2.162881 39 H 8.231371 6.870261 5.065194 4.654224 3.406302 40 H 6.949034 6.155101 5.899644 4.635153 3.406693 41 H 4.468473 3.732849 4.043510 2.677268 2.147351 42 H 2.751049 4.143408 6.476768 6.201716 7.348533 43 H 3.087695 4.117875 6.093591 6.142730 7.422221 26 27 28 29 30 26 C 0.000000 27 C 1.385636 0.000000 28 C 2.407538 1.400201 0.000000 29 C 2.790586 2.428094 1.398979 0.000000 30 C 2.416019 2.790807 2.407658 1.386847 0.000000 31 C 3.721462 2.455378 1.437876 2.455403 3.722480 32 H 11.915308 13.234505 13.614756 12.740672 11.365794 33 H 11.060773 12.182633 12.161997 11.015567 9.766363 34 H 6.921786 8.201738 8.660663 7.960382 6.633853 35 H 8.105016 8.961058 8.853850 7.869201 6.883510 36 H 6.273928 7.337940 7.316722 6.226683 4.934875 37 H 2.908462 4.244253 5.283978 5.315599 4.317626 38 H 1.084480 2.132780 3.385514 3.875000 3.404203 39 H 2.148857 1.084061 2.156895 3.408866 3.874846 40 H 3.874779 3.409026 2.155641 1.084215 2.150242 41 H 3.394495 3.874132 3.393411 2.147254 1.083385 42 H 8.616699 9.731387 9.748828 8.656773 7.387295 43 H 8.526604 9.742358 9.985179 9.069950 7.752634 31 32 33 34 35 31 C 0.000000 32 H 15.026994 0.000000 33 H 13.452178 4.168968 0.000000 34 H 10.056627 5.528552 6.133285 0.000000 35 H 9.978116 7.853385 7.022532 4.186013 0.000000 36 H 8.635858 6.862519 4.859066 3.969075 5.132103 37 H 6.626135 9.747609 9.769326 4.951367 7.501354 38 H 4.586093 11.770882 11.277178 6.803787 8.460346 39 H 2.674069 14.048210 13.164213 8.977824 9.866563 40 H 2.674207 13.214563 11.195293 8.583799 8.048059 41 H 4.599793 10.737404 8.879669 6.247064 6.223548 42 H 11.057421 5.194346 2.568373 4.799994 6.248773 43 H 11.347686 4.809976 3.513697 4.755621 7.300199 36 37 38 39 40 36 H 0.000000 37 H 5.560150 0.000000 38 H 6.627808 2.240013 0.000000 39 H 8.339364 4.694019 2.459228 0.000000 40 H 6.545401 6.338769 4.959165 4.301957 0.000000 41 H 4.125793 4.793201 4.296665 4.958185 2.482248 42 H 2.485197 7.482111 8.852015 10.702737 8.918897 43 H 3.241995 6.969054 8.564541 10.616643 9.503326 41 42 43 41 H 0.000000 42 H 6.563197 0.000000 43 H 7.115913 1.780111 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278136 0.0637787 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4153755249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000794 -0.000657 0.000408 Rot= 1.000000 0.000014 -0.000004 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2100 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3274 2676. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387511 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030714 0.000025416 -0.000009151 2 9 -0.000011255 -0.000008309 0.000000609 3 9 -0.000000437 0.000000142 0.000000136 4 8 -0.000014073 0.000010264 -0.000005534 5 1 -0.000003765 -0.000005243 0.000012022 6 7 -0.000017148 -0.000020542 -0.000046164 7 7 -0.000007902 0.000005960 0.000010436 8 7 -0.000021480 -0.000068521 -0.000011359 9 7 0.000016731 0.000002760 -0.000009740 10 7 0.000001000 -0.000005262 -0.000007976 11 6 0.000030002 0.000026276 0.000024192 12 6 -0.000003640 0.000037096 0.000018792 13 6 -0.000018622 0.000006163 0.000023879 14 6 0.000040105 -0.000004438 0.000008078 15 6 -0.000021663 -0.000001222 0.000030577 16 6 0.000025393 -0.000010409 -0.000010858 17 6 0.000018075 0.000055924 0.000001390 18 6 -0.000035486 -0.000026923 0.000000794 19 6 0.000000279 0.000015653 0.000008794 20 6 0.000022512 -0.000014361 -0.000013843 21 6 -0.000040217 -0.000020948 -0.000011596 22 6 0.000017120 -0.000013340 -0.000002329 23 6 -0.000021910 -0.000012932 0.000009543 24 6 0.000012117 0.000011913 -0.000015894 25 6 -0.000005440 0.000007059 0.000019949 26 6 -0.000005011 -0.000001301 -0.000003879 27 6 -0.000008945 -0.000054250 -0.000023988 28 6 -0.000003031 -0.000005147 -0.000009532 29 6 0.000016964 0.000021115 -0.000024045 30 6 0.000012316 -0.000012383 -0.000017027 31 6 -0.000008000 0.000023327 0.000056938 32 1 -0.000001932 0.000006618 0.000005057 33 1 0.000014961 0.000016895 0.000003480 34 1 -0.000002807 0.000003748 -0.000002267 35 1 0.000011590 0.000001745 -0.000003055 36 1 -0.000011348 0.000007098 -0.000006994 37 1 -0.000001442 -0.000012540 -0.000012955 38 1 -0.000000537 0.000005248 0.000004328 39 1 -0.000000373 -0.000005433 0.000004328 40 1 -0.000001106 0.000006116 0.000002255 41 1 -0.000009116 -0.000005014 0.000011201 42 1 0.000010953 0.000004269 -0.000004482 43 1 -0.000004147 0.000007711 -0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068521 RMS 0.000018175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053647 RMS 0.000011875 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= 9.75D-08 DEPred=-5.59D-11 R=-1.74D+03 Trust test=-1.74D+03 RLast= 3.88D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00003 0.00031 0.00188 0.00236 0.00423 Eigenvalues --- 0.00852 0.01003 0.01185 0.01457 0.01644 Eigenvalues --- 0.01676 0.01778 0.01830 0.01909 0.01964 Eigenvalues --- 0.01970 0.02077 0.02081 0.02106 0.02150 Eigenvalues --- 0.02163 0.02182 0.02205 0.02228 0.02279 Eigenvalues --- 0.02334 0.02439 0.02557 0.02675 0.02887 Eigenvalues --- 0.03158 0.03481 0.03656 0.04411 0.05155 Eigenvalues --- 0.05448 0.05602 0.05895 0.06627 0.07019 Eigenvalues --- 0.07102 0.07684 0.08469 0.09274 0.10844 Eigenvalues --- 0.11797 0.12880 0.13425 0.14100 0.14743 Eigenvalues --- 0.14818 0.15148 0.15303 0.15743 0.15911 Eigenvalues --- 0.15974 0.16505 0.17184 0.18076 0.19178 Eigenvalues --- 0.20777 0.21538 0.22004 0.22419 0.22646 Eigenvalues --- 0.22926 0.23535 0.23702 0.23826 0.24223 Eigenvalues --- 0.24862 0.25625 0.26783 0.27463 0.27970 Eigenvalues --- 0.28535 0.29372 0.29918 0.30815 0.31386 Eigenvalues --- 0.32070 0.32822 0.33437 0.34298 0.34444 Eigenvalues --- 0.34671 0.34840 0.35192 0.35336 0.35415 Eigenvalues --- 0.35441 0.35499 0.35763 0.35849 0.36032 Eigenvalues --- 0.36196 0.36230 0.37553 0.38644 0.39315 Eigenvalues --- 0.42594 0.43302 0.44411 0.45790 0.45991 Eigenvalues --- 0.46331 0.47060 0.47925 0.48720 0.49765 Eigenvalues --- 0.50560 0.51016 0.51795 0.52732 0.53387 Eigenvalues --- 0.53718 0.56135 0.56972 0.60298 0.60879 Eigenvalues --- 0.63033 0.65858 1.29271 Eigenvalue 1 is 2.73D-05 Eigenvector: D88 D87 D86 D85 D22 1 0.37398 0.36588 0.33544 0.32734 -0.19827 D21 D20 D25 D24 D80 1 -0.18684 -0.16694 -0.16252 -0.15109 -0.13738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.95271421D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00172 0.25539 0.52379 0.21910 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066904 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 -0.00003 -0.00014 -0.00000 -0.00014 3.29513 R2 3.23901 -0.00000 0.00002 0.00000 0.00002 3.23904 R3 2.53568 0.00001 0.00005 0.00000 0.00005 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84807 -0.00001 -0.00003 0.00000 -0.00003 1.84804 R6 2.60629 0.00000 -0.00002 -0.00000 -0.00002 2.60627 R7 2.56114 -0.00001 -0.00005 -0.00000 -0.00005 2.56109 R8 2.49866 0.00003 0.00008 -0.00000 0.00008 2.49874 R9 2.55190 -0.00003 -0.00006 -0.00000 -0.00006 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53393 0.00003 0.00007 0.00000 0.00007 2.53400 R12 2.74944 -0.00000 0.00002 0.00000 0.00002 2.74946 R13 2.45746 -0.00001 0.00000 -0.00000 0.00000 2.45747 R14 2.60382 0.00001 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00001 -0.00001 0.00000 -0.00001 2.18838 R16 2.04159 -0.00001 -0.00001 -0.00000 -0.00001 2.04158 R17 2.04156 0.00002 0.00005 -0.00000 0.00005 2.04161 R18 2.86583 -0.00003 -0.00009 0.00000 -0.00009 2.86575 R19 2.05417 0.00001 0.00000 0.00000 0.00000 2.05417 R20 2.06609 -0.00001 -0.00003 -0.00000 -0.00003 2.06606 R21 2.94987 0.00000 0.00014 0.00000 0.00015 2.95001 R22 2.77743 -0.00003 -0.00008 -0.00000 -0.00008 2.77735 R23 2.79957 -0.00001 -0.00008 -0.00000 -0.00008 2.79949 R24 2.78120 0.00000 -0.00000 -0.00000 -0.00000 2.78119 R25 2.98087 -0.00001 -0.00009 0.00000 -0.00009 2.98078 R26 2.54472 0.00002 0.00005 0.00000 0.00005 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74574 -0.00003 -0.00012 -0.00000 -0.00012 2.74562 R29 2.54383 0.00001 0.00006 0.00000 0.00006 2.54389 R30 2.05718 -0.00001 -0.00003 0.00000 -0.00003 2.05715 R31 2.51864 0.00001 0.00004 0.00000 0.00004 2.51868 R32 2.79281 -0.00005 -0.00010 -0.00000 -0.00010 2.79271 R33 2.05131 -0.00000 -0.00001 -0.00000 -0.00001 2.05130 R34 2.58554 0.00002 0.00004 0.00000 0.00004 2.58558 R35 2.04112 0.00000 0.00001 -0.00000 0.00001 2.04113 R36 2.78776 0.00001 0.00004 0.00000 0.00004 2.78780 R37 2.64833 0.00000 -0.00000 0.00000 -0.00000 2.64833 R38 2.64713 -0.00001 -0.00003 0.00000 -0.00003 2.64711 R39 2.61847 -0.00001 -0.00002 -0.00000 -0.00002 2.61845 R40 2.04937 -0.00001 -0.00002 -0.00000 -0.00002 2.04935 R41 2.64600 0.00005 0.00010 -0.00000 0.00010 2.64609 R42 2.04858 0.00000 0.00001 -0.00000 0.00001 2.04859 R43 2.64369 0.00004 0.00007 -0.00000 0.00007 2.64376 R44 2.71719 0.00005 0.00013 -0.00000 0.00013 2.71732 R45 2.62076 0.00000 0.00001 -0.00000 0.00001 2.62077 R46 2.04887 0.00001 0.00002 -0.00000 0.00002 2.04889 R47 2.04730 -0.00001 -0.00004 -0.00000 -0.00004 2.04727 A1 1.55364 0.00001 0.00003 -0.00000 0.00003 1.55367 A2 1.87014 0.00002 0.00016 0.00000 0.00016 1.87030 A3 1.79482 -0.00002 -0.00003 -0.00000 -0.00003 1.79478 A4 1.79505 -0.00001 -0.00004 -0.00000 -0.00004 1.79501 A5 1.91216 0.00001 0.00005 0.00000 0.00005 1.91220 A6 2.09745 0.00000 0.00002 -0.00000 0.00002 2.09746 A7 2.27356 -0.00002 -0.00007 0.00000 -0.00007 2.27350 A8 1.94959 -0.00001 -0.00003 0.00000 -0.00003 1.94956 A9 1.99849 0.00003 0.00008 0.00000 0.00008 1.99857 A10 2.15965 -0.00001 -0.00002 -0.00000 -0.00002 2.15963 A11 2.12505 -0.00002 -0.00006 -0.00000 -0.00006 2.12499 A12 1.92424 -0.00002 -0.00005 -0.00000 -0.00005 1.92419 A13 2.21696 0.00000 0.00001 -0.00000 0.00001 2.21697 A14 2.14197 0.00001 0.00004 0.00000 0.00005 2.14202 A15 1.92416 -0.00003 -0.00011 -0.00000 -0.00011 1.92404 A16 1.88823 0.00001 -0.00001 0.00000 -0.00001 1.88822 A17 1.90421 0.00001 -0.00004 -0.00000 -0.00004 1.90417 A18 1.96307 0.00002 0.00013 0.00000 0.00013 1.96321 A19 1.87319 0.00001 0.00004 -0.00000 0.00004 1.87323 A20 1.91041 -0.00001 -0.00002 0.00000 -0.00002 1.91039 A21 1.97946 0.00001 0.00005 0.00000 0.00005 1.97950 A22 2.00584 0.00000 -0.00016 -0.00000 -0.00016 2.00568 A23 2.00224 -0.00001 -0.00018 0.00000 -0.00018 2.00206 A24 2.11728 -0.00002 0.00004 0.00000 0.00004 2.11731 A25 2.10836 0.00000 0.00025 0.00000 0.00025 2.10861 A26 2.03175 -0.00000 0.00009 -0.00000 0.00009 2.03184 A27 2.14741 0.00001 -0.00010 -0.00000 -0.00010 2.14731 A28 1.94767 -0.00001 -0.00003 0.00000 -0.00003 1.94764 A29 2.07627 0.00000 0.00023 0.00000 0.00023 2.07649 A30 2.10675 0.00001 -0.00013 0.00000 -0.00013 2.10662 A31 2.10011 -0.00000 -0.00003 -0.00000 -0.00003 2.10008 A32 2.08535 0.00000 0.00007 0.00000 0.00007 2.08542 A33 2.09763 -0.00000 -0.00004 0.00000 -0.00004 2.09759 A34 2.10973 -0.00001 -0.00010 -0.00000 -0.00010 2.10963 A35 2.07423 0.00000 0.00002 -0.00000 0.00002 2.07425 A36 2.08168 0.00001 0.00008 0.00000 0.00008 2.08177 A37 2.01784 -0.00001 -0.00002 0.00000 -0.00002 2.01782 A38 2.06508 0.00001 0.00010 -0.00000 0.00010 2.06518 A39 2.18086 -0.00000 -0.00007 -0.00000 -0.00007 2.18079 A40 2.15300 -0.00000 -0.00004 -0.00000 -0.00004 2.15296 A41 2.06053 -0.00000 0.00003 -0.00000 0.00003 2.06056 A42 2.12885 -0.00000 -0.00002 0.00000 -0.00002 2.12883 A43 2.08530 0.00000 0.00001 0.00000 0.00001 2.08532 A44 2.18398 -0.00002 -0.00013 -0.00000 -0.00013 2.18386 A45 2.03207 0.00000 0.00003 0.00000 0.00003 2.03210 A46 2.12805 0.00001 0.00023 -0.00000 0.00023 2.12829 A47 1.93524 -0.00002 -0.00022 -0.00000 -0.00022 1.93502 A48 1.94956 0.00001 0.00002 0.00000 0.00002 1.94959 A49 1.99281 0.00002 0.00004 0.00000 0.00004 1.99285 A50 2.19243 -0.00004 -0.00006 -0.00000 -0.00006 2.19238 A51 2.09787 0.00002 0.00002 0.00000 0.00002 2.09789 A52 1.93221 -0.00001 -0.00006 0.00000 -0.00006 1.93215 A53 2.10001 -0.00001 -0.00011 -0.00000 -0.00011 2.09990 A54 2.25096 0.00002 0.00017 -0.00000 0.00017 2.25113 A55 1.99647 0.00000 0.00002 -0.00000 0.00002 1.99649 A56 2.07838 -0.00000 -0.00001 0.00000 -0.00001 2.07837 A57 2.20833 0.00000 -0.00001 0.00000 -0.00001 2.20832 A58 2.11659 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08750 -0.00001 -0.00003 0.00000 -0.00003 2.08747 A60 2.07909 0.00001 0.00003 -0.00000 0.00003 2.07912 A61 2.10661 0.00000 0.00001 -0.00000 0.00001 2.10662 A62 2.10128 0.00000 0.00001 0.00000 0.00001 2.10130 A63 2.07528 -0.00001 -0.00003 -0.00000 -0.00003 2.07525 A64 2.08713 -0.00001 -0.00002 -0.00000 -0.00002 2.08710 A65 2.10221 0.00000 0.00003 0.00000 0.00003 2.10225 A66 2.09384 0.00000 -0.00001 -0.00000 -0.00001 2.09383 A67 2.10003 -0.00001 -0.00000 0.00000 -0.00000 2.10003 A68 2.09082 0.00001 0.00007 -0.00000 0.00007 2.09089 A69 2.09233 -0.00001 -0.00007 -0.00000 -0.00007 2.09227 A70 2.08732 -0.00001 -0.00002 -0.00000 -0.00002 2.08729 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10249 0.00000 0.00002 0.00000 0.00002 2.10251 A73 2.10619 0.00001 0.00001 0.00000 0.00001 2.10620 A74 2.07831 0.00000 0.00003 0.00000 0.00003 2.07835 A75 2.09868 -0.00001 -0.00004 -0.00000 -0.00004 2.09864 A76 3.14162 0.00000 0.00007 0.00000 0.00007 3.14169 A77 3.14165 -0.00000 -0.00001 -0.00000 -0.00002 3.14164 D1 0.00846 0.00001 0.00011 -0.00000 0.00011 0.00857 D2 3.13730 0.00001 0.00030 -0.00000 0.00030 3.13760 D3 -0.00884 -0.00001 -0.00012 -0.00000 -0.00012 -0.00895 D4 3.13223 -0.00000 -0.00006 -0.00000 -0.00006 3.13216 D5 -0.89879 0.00000 0.00051 -0.00000 0.00051 -0.89829 D6 1.64351 0.00000 0.00042 -0.00000 0.00041 1.64392 D7 2.86321 -0.00000 0.00024 -0.00000 0.00024 2.86346 D8 -0.00674 0.00000 0.00002 0.00000 0.00002 -0.00672 D9 3.13468 -0.00000 -0.00010 0.00000 -0.00010 3.13458 D10 0.00542 -0.00000 0.00007 -0.00000 0.00007 0.00549 D11 -3.13130 -0.00000 -0.00014 -0.00000 -0.00014 -3.13144 D12 -0.00145 0.00000 0.00013 0.00000 0.00013 -0.00131 D13 3.13419 -0.00000 -0.00048 0.00000 -0.00048 3.13371 D14 0.00517 -0.00000 -0.00009 -0.00000 -0.00009 0.00507 D15 -3.13626 0.00000 0.00002 -0.00000 0.00002 -3.13624 D16 -0.00268 -0.00000 -0.00013 -0.00000 -0.00013 -0.00281 D17 3.13429 -0.00000 0.00006 0.00000 0.00007 3.13436 D18 -3.13752 0.00000 0.00056 -0.00000 0.00056 -3.13696 D19 -0.00055 0.00001 0.00075 0.00000 0.00076 0.00021 D20 -0.82651 0.00000 -0.00071 -0.00000 -0.00071 -0.82721 D21 -2.97976 0.00000 -0.00080 -0.00000 -0.00080 -2.98056 D22 1.22642 -0.00000 -0.00075 -0.00000 -0.00075 1.22567 D23 2.30773 -0.00000 -0.00146 -0.00000 -0.00146 2.30627 D24 0.15448 -0.00001 -0.00155 -0.00000 -0.00155 0.15293 D25 -1.92253 -0.00001 -0.00150 -0.00000 -0.00150 -1.92403 D26 -0.00554 -0.00001 -0.00008 0.00000 -0.00008 -0.00562 D27 -3.13514 -0.00001 -0.00025 0.00000 -0.00025 -3.13539 D28 -0.00156 0.00000 -0.00001 -0.00000 -0.00002 -0.00157 D29 -3.13790 0.00000 -0.00001 -0.00000 -0.00001 -3.13791 D30 1.20820 0.00000 -0.00011 -0.00000 -0.00011 1.20809 D31 -1.29150 -0.00000 0.00007 -0.00000 0.00007 -1.29143 D32 -2.59554 0.00000 0.00000 -0.00000 0.00000 -2.59554 D33 -2.96595 -0.00000 -0.00010 -0.00000 -0.00010 -2.96605 D34 0.81754 -0.00001 0.00007 0.00000 0.00007 0.81761 D35 -0.48650 -0.00000 0.00000 0.00000 0.00000 -0.48650 D36 -0.86379 0.00000 -0.00002 -0.00000 -0.00002 -0.86381 D37 2.91970 0.00000 0.00015 0.00000 0.00015 2.91985 D38 1.61566 0.00001 0.00009 0.00000 0.00009 1.61575 D39 -0.03944 -0.00002 -0.00039 -0.00000 -0.00039 -0.03983 D40 -2.55975 -0.00001 -0.00031 0.00000 -0.00031 -2.56006 D41 2.45133 -0.00001 -0.00049 -0.00000 -0.00049 2.45083 D42 -0.06899 -0.00001 -0.00041 0.00000 -0.00041 -0.06940 D43 0.07356 0.00002 0.00052 0.00000 0.00052 0.07408 D44 2.66926 0.00001 0.00037 0.00000 0.00037 2.66964 D45 -2.39789 0.00000 0.00033 0.00000 0.00033 -2.39756 D46 0.19782 -0.00000 0.00018 0.00000 0.00018 0.19800 D47 -2.86950 -0.00001 -0.00006 0.00000 -0.00006 -2.86956 D48 0.28702 -0.00000 0.00011 0.00000 0.00011 0.28714 D49 -0.28038 -0.00001 -0.00017 0.00000 -0.00016 -0.28055 D50 2.87614 -0.00000 0.00001 0.00000 0.00001 2.87615 D51 2.30024 0.00000 -0.00011 0.00000 -0.00011 2.30013 D52 -0.82642 0.00001 0.00006 0.00000 0.00006 -0.82636 D53 0.06120 0.00000 -0.00003 -0.00000 -0.00003 0.06117 D54 3.06589 0.00000 0.00013 -0.00000 0.00013 3.06601 D55 -2.48520 0.00000 0.00001 -0.00000 0.00001 -2.48519 D56 0.51949 0.00001 0.00017 -0.00000 0.00017 0.51966 D57 1.22849 -0.00000 -0.00017 -0.00000 -0.00018 1.22831 D58 -2.05001 -0.00000 -0.00002 -0.00000 -0.00002 -2.05003 D59 -0.20695 0.00002 0.00015 0.00000 0.00015 -0.20680 D60 -2.55881 0.00001 0.00012 0.00000 0.00012 -2.55869 D61 2.32162 0.00003 0.00026 0.00000 0.00026 2.32188 D62 -0.03024 0.00001 0.00022 0.00000 0.00023 -0.03001 D63 3.13376 0.00000 0.00012 0.00000 0.00012 3.13389 D64 -0.21025 0.00000 0.00013 -0.00000 0.00013 -0.21012 D65 -0.02287 -0.00000 -0.00005 -0.00000 -0.00005 -0.02292 D66 2.91631 -0.00000 -0.00004 -0.00000 -0.00004 2.91626 D67 -2.83392 -0.00000 -0.00010 -0.00000 -0.00011 -2.83403 D68 0.50754 -0.00000 -0.00016 -0.00000 -0.00016 0.50738 D69 0.50595 0.00000 -0.00010 0.00000 -0.00010 0.50585 D70 -2.43578 0.00000 -0.00015 -0.00000 -0.00015 -2.43593 D71 -0.27023 0.00000 0.00012 -0.00000 0.00012 -0.27011 D72 2.65647 0.00000 0.00020 0.00000 0.00020 2.65667 D73 2.74733 -0.00000 0.00001 0.00000 0.00002 2.74735 D74 -0.25180 -0.00000 -0.00015 0.00000 -0.00015 -0.25195 D75 -0.11119 -0.00000 -0.00060 0.00000 -0.00060 -0.11179 D76 3.01694 -0.00000 -0.00040 0.00000 -0.00040 3.01654 D77 1.20824 0.00000 -0.00040 0.00000 -0.00040 1.20784 D78 -1.94681 0.00000 -0.00021 0.00000 -0.00020 -1.94701 D79 -2.72875 0.00000 -0.00047 0.00000 -0.00046 -2.72921 D80 0.39939 0.00000 -0.00027 0.00000 -0.00027 0.39912 D81 0.00789 0.00000 0.00010 0.00000 0.00010 0.00799 D82 -3.13941 0.00000 0.00009 0.00000 0.00009 -3.13932 D83 -3.13312 -0.00000 0.00004 0.00000 0.00004 -3.13308 D84 0.00277 -0.00000 0.00003 0.00000 0.00003 0.00280 D85 -3.06526 0.00000 0.00056 0.00000 0.00056 -3.06470 D86 0.07770 0.00000 0.00052 0.00000 0.00052 0.07822 D87 0.08228 0.00000 0.00057 0.00000 0.00057 0.08285 D88 -3.05794 0.00000 0.00053 0.00000 0.00053 -3.05741 D89 -3.13557 -0.00000 -0.00013 -0.00000 -0.00013 -3.13569 D90 0.01121 -0.00000 -0.00000 -0.00000 -0.00000 0.01121 D91 0.00466 -0.00000 -0.00009 -0.00000 -0.00009 0.00457 D92 -3.13175 0.00000 0.00003 -0.00000 0.00003 -3.13171 D93 3.13669 0.00000 0.00005 0.00000 0.00005 3.13674 D94 -0.00390 0.00000 0.00012 -0.00000 0.00012 -0.00378 D95 -0.00356 0.00000 0.00002 0.00000 0.00002 -0.00355 D96 3.13903 0.00000 0.00008 -0.00000 0.00008 3.13912 D97 -0.00240 0.00000 0.00007 -0.00000 0.00007 -0.00233 D98 -3.14153 0.00000 0.00015 0.00000 0.00015 -3.14138 D99 3.13408 -0.00000 -0.00005 -0.00000 -0.00005 3.13403 D100 -0.00505 0.00000 0.00003 0.00000 0.00003 -0.00502 D101 -0.00100 0.00000 0.00002 0.00000 0.00002 -0.00098 D102 -3.14120 0.00000 0.00012 0.00000 0.00012 -3.14108 D103 3.13814 -0.00000 -0.00006 -0.00000 -0.00006 3.13808 D104 -0.00206 0.00000 0.00004 -0.00000 0.00004 -0.00202 D105 0.00208 -0.00000 -0.00009 0.00000 -0.00009 0.00199 D106 -3.14065 -0.00000 -0.00008 0.00000 -0.00008 -3.14073 D107 -3.14090 -0.00000 -0.00019 0.00000 -0.00019 -3.14109 D108 -0.00045 -0.00000 -0.00018 0.00000 -0.00018 -0.00063 D109 0.00023 0.00000 0.00007 -0.00000 0.00007 0.00030 D110 3.14081 0.00000 0.00001 0.00000 0.00001 3.14081 D111 -3.14021 0.00000 0.00006 -0.00000 0.00006 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003497 0.000006 NO RMS Displacement 0.000669 0.000004 NO Predicted change in Energy=-9.775722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649324 5.299966 7.297972 2 9 0 -1.111969 7.919093 3.843891 3 9 0 3.888068 9.620472 3.884621 4 8 0 3.115807 5.624275 4.903863 5 1 0 3.257103 5.387584 3.965577 6 7 0 5.254084 7.458835 0.949422 7 7 0 4.347796 6.054535 2.457118 8 7 0 4.950355 7.089331 3.081323 9 7 0 2.054747 7.542573 8.479399 10 7 0 -0.391122 9.414537 15.446015 11 6 0 4.553197 6.322036 1.180070 12 6 0 5.482221 7.915786 2.169078 13 6 0 4.939610 7.173819 4.533782 14 6 0 3.540213 6.926807 5.063322 15 6 0 2.419427 8.004978 4.927828 16 6 0 1.063706 7.508261 4.596289 17 6 0 0.116941 8.358531 4.155725 18 6 0 0.344903 9.789906 4.256575 19 6 0 1.632384 10.179341 4.202701 20 6 0 2.658103 9.344012 4.365646 21 6 0 3.076229 7.577509 6.296752 22 6 0 2.297373 6.917380 7.365218 23 6 0 1.011248 5.521771 8.873262 24 6 0 1.324756 6.764748 9.351565 25 6 0 0.953785 7.318423 10.667678 26 6 0 0.291913 6.537723 11.624994 27 6 0 -0.057176 7.071935 12.854919 28 6 0 0.257856 8.405320 13.143962 29 6 0 0.921892 9.194990 12.199119 30 6 0 1.265321 8.650035 10.970932 31 6 0 -0.101665 8.964290 14.419105 32 1 0 4.184383 5.675261 0.397238 33 1 0 6.010568 8.819256 2.437024 34 1 0 0.834917 6.457474 4.724289 35 1 0 -0.486984 10.425697 4.554530 36 1 0 3.703396 8.371735 6.689410 37 1 0 0.448320 4.732541 9.349589 38 1 0 0.048908 5.501810 11.415452 39 1 0 -0.568923 6.464288 13.592537 40 1 0 1.163515 10.226485 12.429736 41 1 0 1.779048 9.252212 10.231236 42 1 0 5.326248 8.148661 4.819803 43 1 0 5.585173 6.391779 4.942436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139575 0.000000 3 F 5.943880 5.281735 0.000000 4 O 2.826217 4.925832 4.195811 0.000000 5 H 3.701011 5.050954 4.280422 0.977941 0.000000 6 N 7.613087 7.008311 3.892822 4.855455 4.168358 7 N 5.593298 5.933696 3.868465 2.772991 1.977342 8 N 5.646128 6.166181 2.860142 2.972139 2.558310 9 N 2.566988 5.626526 5.365699 4.194064 5.144340 10 N 9.353274 11.720293 12.329628 11.738893 12.701432 11 C 6.848783 6.460700 4.317021 4.052110 3.211247 12 C 6.916586 6.803554 2.896612 4.281354 3.817115 13 C 4.688076 6.136203 2.741033 2.421633 2.518793 14 C 3.348990 4.910646 2.960772 1.379180 1.911650 15 C 3.678006 3.695004 2.419713 2.480577 2.911765 16 C 3.538164 2.338471 3.597906 2.802699 3.115455 17 C 4.645076 1.341853 3.985899 4.126628 4.327043 18 C 5.577738 2.406809 3.566662 5.044737 5.286401 19 C 5.778346 3.573366 2.345554 4.841570 5.065262 20 C 5.096124 4.063997 1.349307 3.786240 4.021465 21 C 2.868048 4.865615 3.263612 2.399339 3.203571 22 C 1.743707 5.002678 4.685251 2.898313 3.849534 23 C 1.714024 5.962364 7.068380 4.493974 5.398819 24 C 2.543261 6.132260 6.679312 4.928549 5.885526 25 C 3.989093 7.154874 7.740757 6.384829 7.345173 26 C 4.700822 8.026496 9.074638 7.347269 8.293482 27 C 6.077144 9.112019 10.125524 8.682328 9.635449 28 C 6.764245 9.412979 10.019503 9.154307 10.116569 29 C 6.302509 8.693351 8.837993 8.413324 9.367004 30 C 4.986086 7.548543 7.618160 7.027719 7.980337 31 C 8.197790 10.674657 11.283789 10.585256 11.547744 32 H 7.361216 6.705635 5.273929 4.631860 3.698061 33 H 7.418535 7.315744 2.691188 4.967176 4.657727 34 H 2.937163 2.588783 4.475637 2.434938 2.754504 35 H 6.193819 2.679306 4.498694 6.012968 6.304572 36 H 3.745040 5.611561 3.075759 3.328960 4.064923 37 H 2.444078 6.549910 8.098742 5.260718 6.107858 38 H 4.422184 8.032399 9.402976 7.198726 8.112102 39 H 6.774793 9.871548 11.138667 9.475015 10.415187 40 H 7.130329 9.177071 8.989407 9.034962 9.971964 41 H 4.923526 7.136761 6.697993 6.582534 7.508560 42 H 5.270308 6.515807 2.260344 3.356432 3.554519 43 H 4.715031 6.956378 3.797841 2.586179 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613637 6.142410 0.000000 10 N 15.679424 14.228788 13.668342 7.617103 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411912 12 C 1.322275 2.198669 1.340933 7.190759 14.595187 13 C 3.609399 2.432195 1.454953 4.901664 12.349671 14 C 4.488271 2.864497 2.437874 3.775628 11.377369 15 C 4.915411 3.691509 3.263983 3.600065 10.978083 16 C 5.555299 4.180265 4.192453 4.007729 11.111570 17 C 6.122097 5.108209 5.111467 4.807810 11.350944 18 C 6.361699 5.763176 5.466673 5.079992 11.219902 19 C 5.576889 5.237800 4.670608 5.041932 11.449525 20 C 4.686533 4.161514 3.462295 4.531246 11.492491 21 C 5.775039 4.321935 3.753618 2.410102 9.955210 22 C 7.085037 5.388708 5.041789 1.300436 8.874857 23 C 9.194624 7.251434 7.177769 2.308172 7.766683 24 C 9.301472 7.561519 7.250259 1.377886 6.863523 25 C 10.628113 8.973852 8.577752 2.459863 5.388411 26 C 11.808447 10.036613 9.746777 3.743271 4.831439 27 C 13.042240 11.338127 10.981750 4.881279 3.509001 28 C 13.212303 11.681714 11.180701 5.072603 2.595985 29 C 12.179401 10.793788 10.188057 4.224944 3.509208 30 C 10.851721 9.419304 8.846536 2.838556 4.832664 31 C 14.573359 13.090206 12.553233 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167348 33 H 2.153130 3.226282 2.128805 7.334081 14.511026 34 H 5.897574 4.200326 4.476093 4.094665 11.189407 35 H 7.399928 6.846991 6.547238 5.493396 10.938743 36 H 6.015437 4.867952 4.027127 2.570917 9.722688 37 H 10.054395 8.028682 8.069321 3.351734 7.732540 38 H 11.851649 9.951768 9.798066 4.099818 5.634581 39 H 13.955103 12.179473 11.888596 5.847266 3.488691 40 H 12.497610 11.269335 10.562893 4.858275 3.489140 41 H 10.071948 8.789796 8.115201 2.463292 5.650656 42 H 3.932037 3.305300 2.070214 4.945979 12.132895 43 H 4.146370 2.796719 2.086459 5.128192 12.457060 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622999 1.516489 0.000000 15 C 4.629358 4.123028 2.682801 1.561081 0.000000 16 C 5.025358 5.057737 3.890808 2.586367 1.481426 17 C 5.716835 5.738381 4.980422 3.819994 2.454095 18 C 6.261050 5.853376 5.294534 4.365568 2.817836 19 C 5.704932 4.907194 4.481129 3.867746 2.423448 20 C 4.782427 3.852321 3.153297 2.666036 1.471743 21 C 5.471570 4.789669 2.596771 1.469709 1.577363 22 C 6.610539 6.175754 3.881264 2.616002 2.671823 23 C 8.507116 8.406366 6.082136 4.783873 4.869881 24 C 8.797281 8.378396 6.037014 4.829445 4.722915 25 C 10.196237 9.648304 7.316584 6.184803 5.963669 26 C 11.282797 10.874406 8.502412 7.332011 7.178523 27 C 12.574576 12.065827 9.706677 8.583196 8.357207 28 C 12.881178 12.164774 9.877784 8.846277 8.505147 29 C 11.952392 11.092100 8.887327 7.932204 7.518671 30 C 10.587288 9.787440 7.557547 6.560831 6.186046 31 C 14.280101 13.503418 11.240100 10.244281 9.867144 32 H 1.080356 3.137476 4.463971 4.873773 5.391558 33 H 3.152772 1.080371 2.872422 4.072033 4.445610 34 H 5.138622 5.500291 4.171084 2.766558 2.224155 35 H 7.323280 6.900829 6.326378 5.359050 3.800849 36 H 5.939381 4.879089 2.758616 2.181423 2.210489 37 H 9.279954 9.329145 7.023071 5.722473 5.843464 38 H 11.212690 10.992889 8.606507 7.387109 7.346732 39 H 13.428540 13.008405 10.625837 9.478736 9.294146 40 H 12.381019 11.369769 9.269507 8.414311 7.924080 41 H 9.909865 8.972063 6.838849 5.934353 5.485601 42 H 4.145095 2.665502 1.087020 2.177647 2.912374 43 H 3.901952 3.166182 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735154 4.064132 3.638581 2.650384 22 C 3.088372 4.139087 4.661245 4.591744 3.875062 23 C 4.716078 5.576930 6.322562 6.625172 6.135166 24 C 4.820126 5.567379 6.005881 6.185861 5.769732 25 C 6.075351 6.647380 6.897913 7.102202 6.835446 26 C 7.137248 7.689989 8.054384 8.375481 8.134633 27 C 8.345761 8.795545 9.026657 9.347270 9.197980 28 C 8.632314 8.989464 8.995015 9.218602 9.148835 29 C 7.788979 8.126733 7.985665 8.088043 8.024957 30 C 6.479226 6.917427 6.872340 6.948558 6.786107 31 C 9.998291 10.283564 10.205786 10.433512 10.432284 32 H 5.543513 6.153881 6.823958 6.425028 5.615828 33 H 5.554510 6.156382 6.029320 4.912835 3.903072 34 H 1.082996 2.110159 3.400584 3.841914 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391172 4.382850 3.706785 2.727241 37 H 5.538699 6.343015 7.178191 7.586836 7.140623 38 H 7.180296 7.801866 8.350143 8.741308 8.442167 39 H 9.202600 9.649455 9.952638 10.335202 10.190291 40 H 8.292261 8.546568 8.225648 8.240519 8.248764 41 H 5.941861 6.361846 6.167856 6.101172 5.931805 42 H 4.316171 5.255656 5.274913 4.260177 2.958736 43 H 4.670119 5.864178 6.283160 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475239 0.000000 26 C 6.101125 4.723527 3.020204 2.507347 1.401435 27 C 7.285834 5.975333 4.404331 3.778570 2.422152 28 C 7.450690 6.306147 5.207815 4.267556 2.792427 29 C 6.488092 5.517795 4.955991 3.765228 2.422361 30 C 5.126173 4.131392 3.775024 2.485998 1.400789 31 C 8.831465 7.726742 6.621622 5.705490 4.230373 32 H 6.296890 7.325054 9.051814 9.462791 10.891221 33 H 5.004976 6.456938 8.791574 8.601669 9.775849 34 H 2.958141 3.053653 4.256832 4.663266 6.006600 35 H 4.883031 5.287806 6.704076 6.300515 7.007249 36 H 1.085502 2.132784 4.487669 3.915023 4.949388 37 H 4.931486 3.482850 1.080120 2.213145 2.946123 38 H 6.298752 4.843948 2.718313 2.735403 2.162880 39 H 8.231334 6.870258 5.065258 4.654261 3.406316 40 H 6.949031 6.155092 5.899663 4.635165 3.406708 41 H 4.468497 3.732849 4.043489 2.677252 2.147343 42 H 2.751396 4.143582 6.476906 6.201936 7.348835 43 H 3.087868 4.117737 6.093366 6.142530 7.422050 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455449 3.722540 32 H 11.914599 13.233871 13.614324 12.740359 11.365439 33 H 11.060163 12.182085 12.161561 11.015185 9.765940 34 H 6.922502 8.202471 8.661294 7.960820 6.634239 35 H 8.106447 8.962639 8.855228 7.870153 6.884312 36 H 6.273899 7.337907 7.316702 6.226669 4.934885 37 H 2.908714 4.244482 5.284208 5.315783 4.317754 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616860 9.731581 9.749159 8.657220 7.387752 43 H 8.526224 9.741977 9.984973 9.069930 7.752651 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451792 4.168978 0.000000 34 H 10.057374 5.527581 6.131636 0.000000 35 H 9.979680 7.853113 7.020161 4.186052 0.000000 36 H 8.635843 6.862489 4.858612 3.969165 5.131838 37 H 6.626475 9.746357 9.768490 4.951591 7.501960 38 H 4.586215 11.770016 11.276481 6.804614 8.461920 39 H 2.674239 14.047505 13.163626 8.978677 9.868386 40 H 2.674211 13.214397 11.195022 8.584133 8.048770 41 H 4.599807 10.737212 8.879356 6.247272 6.223902 42 H 11.057761 5.194289 2.568196 4.800134 6.248914 43 H 11.347475 4.809827 3.514355 4.755716 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627762 2.240333 0.000000 39 H 8.339318 4.694288 2.459223 0.000000 40 H 6.545413 6.338945 4.959201 4.302043 0.000000 41 H 4.125880 4.793283 4.296658 4.958209 2.482235 42 H 2.485727 7.482180 8.852046 10.702851 8.919461 43 H 3.242411 6.968740 8.564007 10.616139 9.503457 41 42 43 41 H 0.000000 42 H 6.563845 0.000000 43 H 7.116184 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4422914258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000808 0.000667 -0.000415 Rot= 1.000000 -0.000014 0.000004 0.000035 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3207. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3207. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2256 2116. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000000158 -0.000000929 2 9 0.000000242 0.000001420 -0.000000133 3 9 0.000000285 0.000001343 0.000000989 4 8 0.000000147 0.000000913 -0.000000836 5 1 0.000000191 0.000001237 -0.000000819 6 7 0.000000494 0.000002445 0.000000071 7 7 0.000000393 0.000002012 -0.000000546 8 7 0.000000246 0.000001541 0.000000143 9 7 -0.000000049 -0.000000687 0.000000013 10 7 -0.000000558 -0.000003690 0.000000575 11 6 0.000000369 0.000002352 -0.000000422 12 6 0.000000358 0.000001945 0.000000439 13 6 0.000000144 0.000000945 0.000000071 14 6 0.000000112 0.000000831 -0.000000185 15 6 0.000000108 0.000000731 0.000000174 16 6 0.000000180 0.000001092 -0.000000112 17 6 0.000000273 0.000001232 0.000000231 18 6 0.000000130 0.000001168 0.000000797 19 6 0.000000307 0.000001285 0.000001066 20 6 0.000000280 0.000001013 0.000000839 21 6 0.000000014 0.000000256 0.000000047 22 6 -0.000000069 -0.000000165 -0.000000321 23 6 -0.000000240 -0.000000885 -0.000000986 24 6 -0.000000251 -0.000000979 -0.000000430 25 6 -0.000000290 -0.000001604 -0.000000238 26 6 -0.000000386 -0.000002037 -0.000000634 27 6 -0.000000457 -0.000002559 -0.000000387 28 6 -0.000000437 -0.000002699 0.000000213 29 6 -0.000000368 -0.000002242 0.000000571 30 6 -0.000000254 -0.000001754 0.000000363 31 6 -0.000000628 -0.000003062 0.000000559 32 1 0.000000439 0.000002784 -0.000000707 33 1 0.000000353 0.000001883 0.000000847 34 1 0.000000137 0.000000984 -0.000000608 35 1 0.000000281 0.000001079 0.000001029 36 1 0.000000066 0.000000056 0.000000454 37 1 -0.000000270 -0.000001052 -0.000001354 38 1 -0.000000388 -0.000001919 -0.000001077 39 1 -0.000000540 -0.000002851 -0.000000696 40 1 -0.000000350 -0.000002357 0.000001060 41 1 -0.000000206 -0.000001416 0.000000666 42 1 0.000000161 0.000000803 0.000000490 43 1 0.000000139 0.000000768 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000040 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 222 DE= -9.75D-08 DEPred=-9.78D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.90D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00072 0.00146 0.00215 0.00245 Eigenvalues --- 0.00815 0.01035 0.01111 0.01331 0.01640 Eigenvalues --- 0.01705 0.01762 0.01825 0.01928 0.01970 Eigenvalues --- 0.01997 0.02067 0.02086 0.02106 0.02140 Eigenvalues --- 0.02158 0.02189 0.02203 0.02244 0.02295 Eigenvalues --- 0.02378 0.02410 0.02541 0.02629 0.02829 Eigenvalues --- 0.03175 0.03394 0.03553 0.04330 0.05034 Eigenvalues --- 0.05460 0.05617 0.05882 0.06598 0.07030 Eigenvalues --- 0.07113 0.07610 0.08487 0.09571 0.10920 Eigenvalues --- 0.11880 0.12760 0.13493 0.13999 0.14520 Eigenvalues --- 0.14798 0.15043 0.15198 0.15745 0.15902 Eigenvalues --- 0.15974 0.16436 0.17138 0.18153 0.19160 Eigenvalues --- 0.20734 0.21265 0.21886 0.22385 0.22535 Eigenvalues --- 0.22783 0.23599 0.23704 0.23995 0.24289 Eigenvalues --- 0.24694 0.25536 0.26586 0.27385 0.27735 Eigenvalues --- 0.28443 0.29089 0.30237 0.30643 0.31693 Eigenvalues --- 0.32092 0.32924 0.33674 0.34255 0.34493 Eigenvalues --- 0.34759 0.34858 0.35198 0.35306 0.35415 Eigenvalues --- 0.35455 0.35499 0.35771 0.35846 0.36051 Eigenvalues --- 0.36235 0.36288 0.37437 0.39004 0.39477 Eigenvalues --- 0.42598 0.43155 0.43680 0.45244 0.45847 Eigenvalues --- 0.45904 0.47063 0.47672 0.48425 0.49537 Eigenvalues --- 0.50054 0.50956 0.51193 0.52393 0.52605 Eigenvalues --- 0.53371 0.55915 0.56219 0.59469 0.60485 Eigenvalues --- 0.62194 0.66260 1.28992 Eigenvalue 1 is 1.50D-06 Eigenvector: D88 D87 D86 D85 D22 1 0.49530 0.49157 0.45967 0.45594 -0.09040 D21 D25 D20 D24 D23 1 -0.08797 -0.08039 -0.07863 -0.07796 -0.06862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.00097746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.00054 -0.00054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016673 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 0.00000 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-0.00000 0.00003 0.00003 0.01124 D91 0.00457 -0.00000 -0.00000 0.00001 0.00001 0.00458 D92 -3.13171 0.00000 0.00000 0.00004 0.00004 -3.13168 D93 3.13674 0.00000 0.00000 -0.00001 -0.00001 3.13673 D94 -0.00378 0.00000 0.00000 -0.00001 -0.00001 -0.00379 D95 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00356 D96 3.13912 -0.00000 0.00000 -0.00001 -0.00001 3.13911 D97 -0.00233 0.00000 0.00000 -0.00001 -0.00001 -0.00234 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13403 -0.00000 -0.00000 -0.00003 -0.00003 3.13400 D100 -0.00502 -0.00000 0.00000 -0.00002 -0.00002 -0.00504 D101 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D102 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13808 -0.00000 -0.00000 -0.00001 -0.00001 3.13807 D104 -0.00202 0.00000 0.00000 -0.00001 -0.00001 -0.00203 D105 0.00199 -0.00000 -0.00000 0.00000 0.00000 0.00200 D106 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000952 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-4.195275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649176 5.300014 7.297918 2 9 0 -1.111952 7.919245 3.843808 3 9 0 3.888139 9.620462 3.884647 4 8 0 3.115728 5.624283 4.903846 5 1 0 3.257048 5.387583 3.965565 6 7 0 5.254141 7.458773 0.949452 7 7 0 4.347828 6.054472 2.457134 8 7 0 4.950367 7.089275 3.081348 9 7 0 2.054719 7.542574 8.479398 10 7 0 -0.391051 9.414483 15.446064 11 6 0 4.553257 6.321969 1.180090 12 6 0 5.482246 7.915730 2.169111 13 6 0 4.939590 7.173767 4.533805 14 6 0 3.540175 6.926800 5.063319 15 6 0 2.419425 8.005009 4.927816 16 6 0 1.063694 7.508339 4.596249 17 6 0 0.116966 8.358643 4.155668 18 6 0 0.344972 9.790010 4.256527 19 6 0 1.632467 10.179402 4.202683 20 6 0 2.658156 9.344040 4.365648 21 6 0 3.076194 7.577508 6.296748 22 6 0 2.297305 6.917394 7.365199 23 6 0 1.011126 5.521813 8.873220 24 6 0 1.324705 6.764761 9.351553 25 6 0 0.953770 7.318418 10.667684 26 6 0 0.292177 6.537621 11.625113 27 6 0 -0.056893 7.071820 12.855049 28 6 0 0.257884 8.405287 13.143991 29 6 0 0.921650 9.195051 12.199038 30 6 0 1.265061 8.650109 10.970840 31 6 0 -0.101616 8.964240 14.419145 32 1 0 4.184466 5.675188 0.397251 33 1 0 6.010582 8.819205 2.437064 34 1 0 0.834867 6.457560 4.724240 35 1 0 -0.486900 10.425826 4.554464 36 1 0 3.703382 8.371710 6.689420 37 1 0 0.448139 4.732613 9.349528 38 1 0 0.049397 5.501637 11.415657 39 1 0 -0.568419 6.464097 13.592758 40 1 0 1.163078 10.226608 12.429579 41 1 0 1.778580 9.252359 10.231058 42 1 0 5.326252 8.148596 4.819833 43 1 0 5.585119 6.391707 4.942474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139560 0.000000 3 F 5.943875 5.281735 0.000000 4 O 2.826218 4.925831 4.195812 0.000000 5 H 3.701014 5.050971 4.280431 0.977941 0.000000 6 N 7.613083 7.008314 3.892843 4.855450 4.168350 7 N 5.593311 5.933755 3.868513 2.773001 1.977348 8 N 5.646130 6.166191 2.860162 2.972138 2.558305 9 N 2.566989 5.626578 5.365704 4.194062 5.144344 10 N 9.353270 11.720400 12.329650 11.738888 12.701433 11 C 6.848789 6.460750 4.317067 4.052113 3.211247 12 C 6.916579 6.803534 2.896610 4.281345 3.817104 13 C 4.688080 6.136204 2.741035 2.421632 2.518788 14 C 3.348992 4.910646 2.960770 1.379180 1.911652 15 C 3.677997 3.695004 2.419713 2.480579 2.911779 16 C 3.538150 2.338471 3.597907 2.802700 3.115473 17 C 4.645063 1.341852 3.985899 4.126629 4.327061 18 C 5.577730 2.406808 3.566662 5.044739 5.286417 19 C 5.778338 3.573365 2.345553 4.841571 5.065276 20 C 5.096116 4.063997 1.349307 3.786241 4.021478 21 C 2.868048 4.865621 3.263610 2.399339 3.203575 22 C 1.743708 5.002693 4.685250 2.898312 3.849538 23 C 1.714024 5.962393 7.068380 4.493972 5.398821 24 C 2.543261 6.132323 6.679318 4.928545 5.885528 25 C 3.989093 7.154962 7.740770 6.384824 7.345176 26 C 4.700822 8.026778 9.074672 7.347249 8.293475 27 C 6.077143 9.112285 10.125560 8.682311 9.635444 28 C 6.764243 9.413081 10.019524 9.154303 10.116572 29 C 6.302506 8.693278 8.837994 8.413334 9.367015 30 C 4.986084 7.548439 7.618153 7.027731 7.980349 31 C 8.197786 10.674762 11.283813 10.585251 11.547746 32 H 7.361227 6.705714 5.273986 4.631867 3.698065 33 H 7.418522 7.315692 2.691147 4.967164 4.657713 34 H 2.937147 2.588781 4.475639 2.434941 2.754524 35 H 6.193812 2.679304 4.498693 6.012971 6.304590 36 H 3.745044 5.611566 3.075755 3.328959 4.064925 37 H 2.444081 6.549920 8.098740 5.260721 6.107864 38 H 4.422184 8.032836 9.403019 7.198688 8.112084 39 H 6.774793 9.871925 11.138715 9.474989 10.415177 40 H 7.130326 9.176881 8.989396 9.034982 9.971981 41 H 4.923523 7.136478 6.697960 6.582559 7.508579 42 H 5.270315 6.515804 2.260339 3.356432 3.554515 43 H 4.715036 6.956379 3.797841 2.586180 2.717081 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181895 6.613657 6.142410 0.000000 10 N 15.679437 14.228807 13.668341 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811048 15.411939 12 C 1.322275 2.198669 1.340933 7.190752 14.595183 13 C 3.609399 2.432193 1.454953 4.901653 12.349653 14 C 4.488271 2.864517 2.437878 3.775626 11.377368 15 C 4.915421 3.691558 3.263998 3.600082 10.978112 16 C 5.555306 4.180321 4.192466 4.007761 11.111623 17 C 6.122103 5.108270 5.111480 4.807857 11.351032 18 C 6.361709 5.763238 5.466688 5.080043 11.220004 19 C 5.576904 5.237860 4.670626 5.041968 11.449600 20 C 4.686551 4.161571 3.462315 4.531264 11.492531 21 C 5.775043 4.321958 3.753624 2.410102 9.955213 22 C 7.085039 5.388727 5.041792 1.300437 8.874857 23 C 9.194623 7.251446 7.177767 2.308172 7.766676 24 C 9.301474 7.561534 7.250256 1.377885 6.863520 25 C 10.628119 8.973868 8.577749 2.459864 5.388409 26 C 11.808444 10.036612 9.746742 3.743262 4.831439 27 C 13.042241 11.338130 10.981721 4.881274 3.509001 28 C 13.212315 11.681733 11.180701 5.072605 2.595984 29 C 12.179422 10.793824 10.188088 4.224955 3.509204 30 C 10.851739 9.419340 8.846568 2.838569 4.832661 31 C 14.573373 13.090226 12.553234 6.476999 1.158039 32 H 2.151814 2.100871 3.128997 8.564114 16.167389 33 H 2.153129 3.226282 2.128806 7.334060 14.511008 34 H 5.897579 4.200375 4.476104 4.094693 11.189450 35 H 7.399937 6.847053 6.547253 5.493458 10.938874 36 H 6.015441 4.867971 4.027132 2.570910 9.722684 37 H 10.054395 8.028697 8.069324 3.351732 7.732522 38 H 11.851632 9.951747 9.798000 4.099800 5.634584 39 H 13.955098 12.179466 11.888548 5.847257 3.488693 40 H 12.497640 11.269383 10.562946 4.858291 3.489133 41 H 10.071975 8.789847 8.115265 2.463317 5.650653 42 H 3.932036 3.305301 2.070213 4.945969 12.132882 43 H 4.146372 2.796700 2.086457 5.128163 12.457014 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058525 3.622991 1.516489 0.000000 15 C 4.629397 4.123020 2.682804 1.561081 0.000000 16 C 5.025403 5.057724 3.890811 2.586368 1.481427 17 C 5.716886 5.738363 4.980424 3.819995 2.454096 18 C 6.261105 5.853359 5.294537 4.365570 2.817838 19 C 5.704988 4.907182 4.481133 3.867747 2.423450 20 C 4.782478 3.852315 3.153300 2.666037 1.471744 21 C 5.471589 4.789662 2.596770 1.469709 1.577363 22 C 6.610554 6.175747 3.881261 2.616002 2.671826 23 C 8.507127 8.406357 6.082130 4.783871 4.869885 24 C 8.797297 8.378386 6.037000 4.829443 4.722931 25 C 10.196257 9.648296 7.316566 6.184801 5.963693 26 C 11.282811 10.874373 8.502339 7.331991 7.178593 27 C 12.574595 12.065800 9.706613 8.583181 8.357273 28 C 12.881203 12.164770 9.877769 8.846278 8.505176 29 C 11.952422 11.092120 8.887363 7.932221 7.518657 30 C 10.587316 9.787461 7.557589 6.560849 6.186020 31 C 14.280127 13.503415 11.240084 10.244281 9.867173 32 H 1.080356 3.137475 4.463970 4.873790 5.391610 33 H 3.152771 1.080371 2.872423 4.072016 4.445578 34 H 5.138659 5.500280 4.171087 2.766560 2.224156 35 H 7.323335 6.900812 6.326382 5.359053 3.800852 36 H 5.939398 4.879084 2.758614 2.181423 2.210489 37 H 9.279966 9.329140 7.023072 5.722475 5.843464 38 H 11.212696 10.992830 8.606386 7.387071 7.346835 39 H 13.428555 13.008362 10.625743 9.478711 9.294237 40 H 12.381055 11.369809 9.269580 8.414339 7.924036 41 H 9.909896 8.972107 6.838948 5.934389 5.485521 42 H 4.145096 2.665499 1.087020 2.177646 2.912374 43 H 3.901941 3.166192 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635647 3.735160 4.064141 3.638586 2.650385 22 C 3.088381 4.139102 4.661262 4.591755 3.875065 23 C 4.716093 5.576955 6.322588 6.625188 6.135172 24 C 4.820161 5.567433 6.005939 6.185899 5.769751 25 C 6.075399 6.647455 6.897995 7.102259 6.835476 26 C 7.137399 7.690217 8.054619 8.375644 8.134721 27 C 8.345900 8.795759 9.026884 9.347429 9.198066 28 C 8.632366 8.989549 8.995114 9.218674 9.148873 29 C 7.788940 8.126678 7.985614 8.088009 8.024940 30 C 6.479166 6.917343 6.872258 6.948501 6.786075 31 C 9.998344 10.283651 10.205888 10.433587 10.432325 32 H 5.543577 6.153957 6.824037 6.425104 5.615894 33 H 5.554471 6.156332 6.029265 4.912783 3.903030 34 H 1.082996 2.110159 3.400585 3.841914 3.432891 35 H 3.304212 2.190192 1.088596 2.162450 3.331260 36 H 3.477748 4.391179 4.382860 3.706791 2.727240 37 H 5.538702 6.343023 7.178200 7.586840 7.140622 38 H 7.180528 7.802210 8.350488 8.741543 8.442293 39 H 9.202793 9.649752 9.952949 10.335419 10.190408 40 H 8.292160 8.546417 8.225491 8.240410 8.248707 41 H 5.941695 6.361607 6.167603 6.100988 5.931703 42 H 4.316170 5.255654 5.274913 4.260176 2.958734 43 H 4.670121 5.864180 6.283162 5.524255 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889550 2.424053 0.000000 24 C 3.613877 2.216946 1.368230 0.000000 25 C 4.865891 3.587800 2.539917 1.475238 0.000000 26 C 6.101114 4.723519 3.020210 2.507346 1.401435 27 C 7.285827 5.975328 4.404333 3.778569 2.422152 28 C 7.450694 6.306148 5.207810 4.267554 2.792426 29 C 6.488107 5.517803 4.955981 3.765227 2.422360 30 C 5.126189 4.131401 3.775014 2.485998 1.400788 31 C 8.831469 7.726743 6.621615 5.705488 4.230370 32 H 6.296916 7.325077 9.051832 9.462818 10.891253 33 H 5.004957 6.456920 8.791556 8.601647 9.775827 34 H 2.958144 3.053660 4.256845 4.663298 6.006642 35 H 4.883043 5.287828 6.704110 6.300585 7.007351 36 H 1.085502 2.132783 4.487666 3.915015 4.949381 37 H 4.931487 3.482850 1.080120 2.213142 2.946113 38 H 6.298728 4.843931 2.718329 2.735401 2.162880 39 H 8.231321 6.870250 5.065264 4.654260 3.406315 40 H 6.949055 6.155104 5.899650 4.635164 3.406707 41 H 4.468526 3.732865 4.043474 2.677251 2.147342 42 H 2.751396 4.143582 6.476902 6.201924 7.348820 43 H 3.087861 4.117726 6.093348 6.142497 7.422009 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400252 0.000000 29 C 2.790620 2.428169 1.399017 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721581 2.455535 1.437945 2.455447 3.722539 32 H 11.914638 13.233912 13.614363 12.740392 11.365468 33 H 11.060109 12.182036 12.161544 11.015200 9.765955 34 H 6.922643 8.202598 8.661338 7.960779 6.634181 35 H 8.106737 8.962922 8.855353 7.870092 6.884215 36 H 6.273856 7.337872 7.316699 6.226702 4.934924 37 H 2.908723 4.244482 5.284192 5.315757 4.317730 38 H 1.084471 2.132750 3.385526 3.875025 3.404200 39 H 2.148873 1.084067 2.156939 3.408940 3.874888 40 H 3.874823 3.409111 2.155684 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147221 1.083366 42 H 8.616786 9.731516 9.749147 8.657266 7.387806 43 H 8.526089 9.741853 9.984930 9.069973 7.752708 31 32 33 34 35 31 C 0.000000 32 H 15.026705 0.000000 33 H 13.451775 4.168977 0.000000 34 H 10.057417 5.527635 6.131604 0.000000 35 H 9.979810 7.853193 7.020106 4.186052 0.000000 36 H 8.635841 6.862511 4.858595 3.969167 5.131851 37 H 6.626456 9.746376 9.768477 4.951594 7.501974 38 H 4.586215 11.770055 11.276396 6.804838 8.462341 39 H 2.674236 14.047551 13.163559 8.978857 9.868774 40 H 2.674210 13.214428 11.195062 8.584037 8.048575 41 H 4.599807 10.737234 8.879403 6.247123 6.223596 42 H 11.057749 5.194290 2.568192 4.800134 6.248915 43 H 11.347430 4.809811 3.514377 4.755719 7.300281 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627688 2.240376 0.000000 39 H 8.339266 4.694297 2.459226 0.000000 40 H 6.545473 6.338914 4.959201 4.302041 0.000000 41 H 4.125967 4.793252 4.296657 4.958209 2.482236 42 H 2.485728 7.482183 8.851920 10.702752 8.919551 43 H 3.242401 6.968736 8.563793 10.615963 9.503560 41 42 43 41 H 0.000000 42 H 6.563964 0.000000 43 H 7.116333 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278166 0.0637801 0.0619107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4394463591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000275 0.000194 -0.000129 Rot= 1.000000 -0.000004 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2914 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1160 258. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000000222 -0.000000599 2 9 -0.000000136 0.000001306 -0.000000298 3 9 0.000000260 0.000001191 0.000001156 4 8 0.000000051 0.000000949 -0.000001625 5 1 0.000000151 0.000001396 -0.000000214 6 7 0.000000345 0.000002112 0.000000046 7 7 0.000000386 0.000001761 -0.000000931 8 7 -0.000000177 0.000001885 0.000000433 9 7 0.000000388 -0.000000798 -0.000000360 10 7 -0.000000725 -0.000003983 0.000000505 11 6 0.000000000 0.000002187 -0.000000423 12 6 0.000000797 0.000002311 0.000000516 13 6 0.000000295 0.000000987 0.000000372 14 6 0.000000358 0.000000630 -0.000000431 15 6 -0.000000008 0.000000734 0.000000064 16 6 0.000000369 0.000001302 -0.000000105 17 6 0.000000843 0.000000934 0.000000514 18 6 -0.000000033 0.000000996 0.000000998 19 6 0.000001120 0.000001110 0.000001201 20 6 -0.000000087 0.000001060 0.000000243 21 6 -0.000000562 0.000000394 -0.000000007 22 6 0.000000403 0.000000174 -0.000000288 23 6 -0.000000573 -0.000000905 -0.000000447 24 6 -0.000000660 -0.000001315 -0.000000547 25 6 -0.000000415 -0.000001674 -0.000000246 26 6 -0.000000179 -0.000002431 -0.000000959 27 6 -0.000000587 -0.000003150 -0.000000500 28 6 -0.000000492 -0.000003283 -0.000000192 29 6 0.000000004 -0.000001625 0.000000016 30 6 -0.000000293 -0.000001778 0.000000315 31 6 -0.000000531 -0.000001930 0.000001592 32 1 0.000000404 0.000002907 -0.000000620 33 1 0.000000393 0.000001928 0.000000980 34 1 0.000000170 0.000001070 -0.000000622 35 1 0.000000111 0.000001230 0.000001071 36 1 0.000000045 0.000000001 0.000000415 37 1 -0.000000329 -0.000001151 -0.000001275 38 1 -0.000000354 -0.000001911 -0.000001166 39 1 -0.000000705 -0.000002971 -0.000000721 40 1 -0.000000260 -0.000002301 0.000001046 41 1 -0.000000131 -0.000001335 0.000000806 42 1 0.000000219 0.000000897 0.000000560 43 1 0.000000120 0.000000867 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003983 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001346 RMS 0.000000241 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 131 132 134 135 136 137 156 157 164 166 167 173 174 175 181 182 184 186 188 191 192 193 195 196 198 199 204 206 209 210 211 212 213 220 221 223 DE= 3.59D-11 DEPred=-4.20D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 6.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00003 0.00020 0.00121 0.00225 0.00283 Eigenvalues --- 0.00805 0.00950 0.01106 0.01497 0.01592 Eigenvalues --- 0.01613 0.01676 0.01772 0.01834 0.01899 Eigenvalues --- 0.01978 0.02042 0.02075 0.02096 0.02110 Eigenvalues --- 0.02159 0.02175 0.02195 0.02235 0.02252 Eigenvalues --- 0.02271 0.02363 0.02568 0.02586 0.02652 Eigenvalues --- 0.03179 0.03219 0.03605 0.04053 0.04900 Eigenvalues --- 0.05455 0.05592 0.06061 0.06339 0.06710 Eigenvalues --- 0.07151 0.08002 0.08541 0.09363 0.10461 Eigenvalues --- 0.11475 0.12069 0.13272 0.13753 0.14296 Eigenvalues --- 0.14723 0.15134 0.15424 0.15614 0.15799 Eigenvalues --- 0.15930 0.16090 0.17055 0.18007 0.19456 Eigenvalues --- 0.20769 0.20922 0.21925 0.22366 0.22595 Eigenvalues --- 0.22807 0.23243 0.23713 0.23829 0.24104 Eigenvalues --- 0.24688 0.25389 0.26229 0.27449 0.27986 Eigenvalues --- 0.28399 0.28961 0.29662 0.30562 0.31458 Eigenvalues --- 0.32207 0.32883 0.33330 0.34087 0.34155 Eigenvalues --- 0.34795 0.35013 0.35160 0.35298 0.35419 Eigenvalues --- 0.35449 0.35550 0.35769 0.35867 0.35986 Eigenvalues --- 0.36139 0.36254 0.37714 0.38530 0.40198 Eigenvalues --- 0.42615 0.43460 0.44713 0.45508 0.45640 Eigenvalues --- 0.45889 0.47186 0.47968 0.48143 0.49233 Eigenvalues --- 0.50407 0.51076 0.51652 0.52437 0.52810 Eigenvalues --- 0.53835 0.55352 0.55787 0.59466 0.61734 Eigenvalues --- 0.62875 0.66416 1.29150 Eigenvalue 1 is 3.34D-05 Eigenvector: D85 D86 D87 D88 D6 1 0.32874 0.29339 0.27626 0.24090 0.23980 D7 D34 D37 D42 D73 1 0.21025 -0.18264 -0.17735 0.16720 -0.16375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.37990953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27267 0.73016 -0.00283 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011285 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 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0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04727 0.00000 -0.00000 0.00000 -0.00000 2.04727 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 -0.00000 -0.00000 2.14202 A15 1.92405 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 0.00000 0.00000 0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 -0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 0.00000 1.97950 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2.11659 A59 2.08747 0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00000 0.00000 2.10130 A63 2.07526 0.00000 -0.00000 0.00000 -0.00000 2.07525 A64 2.08710 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A76 3.14170 -0.00000 -0.00001 -0.00000 -0.00001 3.14169 A77 3.14164 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D37 2.91984 0.00000 0.00001 0.00001 0.00002 2.91985 D38 1.61573 0.00000 0.00001 0.00000 0.00001 1.61575 D39 -0.03983 0.00000 0.00000 0.00000 0.00000 -0.03983 D40 -2.56006 0.00000 0.00000 -0.00000 -0.00000 -2.56006 D41 2.45083 0.00000 -0.00000 -0.00000 -0.00000 2.45083 D42 -0.06939 0.00000 -0.00000 -0.00001 -0.00001 -0.06940 D43 0.07408 0.00000 -0.00000 0.00000 0.00000 0.07408 D44 2.66964 0.00000 0.00000 0.00000 0.00000 2.66964 D45 -2.39755 -0.00000 -0.00001 0.00000 -0.00001 -2.39756 D46 0.19800 -0.00000 -0.00000 0.00000 -0.00000 0.19800 D47 -2.86956 0.00000 -0.00001 -0.00001 -0.00001 -2.86957 D48 0.28714 0.00000 -0.00000 -0.00000 -0.00001 0.28714 D49 -0.28054 -0.00000 -0.00000 -0.00000 -0.00001 -0.28055 D50 2.87615 -0.00000 -0.00000 0.00000 -0.00000 2.87615 D51 2.30014 -0.00000 -0.00001 -0.00001 -0.00001 2.30013 D52 -0.82635 -0.00000 -0.00000 -0.00000 -0.00001 -0.82636 D53 0.06116 -0.00000 0.00000 0.00000 0.00000 0.06117 D54 3.06600 0.00000 0.00001 0.00001 0.00001 3.06602 D55 -2.48519 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0.00000 -0.00001 0.00458 D92 -3.13168 -0.00000 -0.00003 0.00000 -0.00002 -3.13170 D93 3.13673 -0.00000 0.00001 -0.00000 0.00000 3.13674 D94 -0.00379 -0.00000 0.00000 -0.00000 0.00000 -0.00379 D95 -0.00356 -0.00000 0.00001 -0.00000 0.00001 -0.00355 D96 3.13911 -0.00000 0.00001 -0.00000 0.00000 3.13911 D97 -0.00234 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00001 -3.14138 D99 3.13400 0.00000 0.00002 -0.00000 0.00002 3.13402 D100 -0.00504 -0.00000 0.00001 -0.00000 0.00001 -0.00503 D101 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D103 3.13807 0.00000 0.00001 -0.00000 0.00001 3.13808 D104 -0.00203 0.00000 0.00001 -0.00000 0.00001 -0.00202 D105 0.00200 0.00000 -0.00000 0.00000 -0.00000 0.00199 D106 -3.14073 0.00000 -0.00000 0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000638 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-9.205167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649259 5.299992 7.297951 2 9 0 -1.111962 7.919131 3.843848 3 9 0 3.888092 9.620465 3.884629 4 8 0 3.115784 5.624278 4.903862 5 1 0 3.257082 5.387588 3.965577 6 7 0 5.254113 7.458811 0.949436 7 7 0 4.347800 6.054522 2.457127 8 7 0 4.950356 7.089319 3.081334 9 7 0 2.054740 7.542577 8.479401 10 7 0 -0.391091 9.414507 15.446041 11 6 0 4.553219 6.322015 1.180081 12 6 0 5.482236 7.915768 2.169092 13 6 0 4.939602 7.173807 4.533793 14 6 0 3.540200 6.926808 5.063324 15 6 0 2.419424 8.004984 4.927816 16 6 0 1.063704 7.508279 4.596264 17 6 0 0.116950 8.358559 4.155693 18 6 0 0.344924 9.789931 4.256547 19 6 0 1.632409 10.179357 4.202684 20 6 0 2.658118 9.344017 4.365639 21 6 0 3.076210 7.577513 6.296750 22 6 0 2.297345 6.917391 7.365211 23 6 0 1.011193 5.521795 8.873246 24 6 0 1.324736 6.764758 9.351562 25 6 0 0.953782 7.318424 10.667683 26 6 0 0.292001 6.537690 11.625034 27 6 0 -0.057080 7.071895 12.854964 28 6 0 0.257872 8.405306 13.143978 29 6 0 0.921822 9.195008 12.199101 30 6 0 1.265243 8.650061 10.970909 31 6 0 -0.101641 8.964267 14.419125 32 1 0 4.184412 5.675238 0.397247 33 1 0 6.010584 8.819236 2.437041 34 1 0 0.834904 6.457495 4.724262 35 1 0 -0.486960 10.425728 4.554493 36 1 0 3.703380 8.371736 6.689411 37 1 0 0.448239 4.732578 9.349565 38 1 0 0.049068 5.501755 11.415516 39 1 0 -0.568756 6.464221 13.592610 40 1 0 1.163384 10.226521 12.429697 41 1 0 1.778903 9.252263 10.231187 42 1 0 5.326248 8.148645 4.819816 43 1 0 5.585155 6.391761 4.942451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139559 0.000000 3 F 5.943873 5.281736 0.000000 4 O 2.826220 4.925831 4.195808 0.000000 5 H 3.701012 5.050947 4.280417 0.977940 0.000000 6 N 7.613089 7.008311 3.892830 4.855456 4.168357 7 N 5.593301 5.933697 3.868468 2.772992 1.977343 8 N 5.646130 6.166175 2.860138 2.972139 2.558310 9 N 2.566988 5.626557 5.365699 4.194063 5.144338 10 N 9.353269 11.720354 12.329642 11.738890 12.701430 11 C 6.848785 6.460704 4.317030 4.052111 3.211248 12 C 6.916588 6.803547 2.896611 4.281354 3.817114 13 C 4.688082 6.136201 2.741026 2.421633 2.518794 14 C 3.348992 4.910646 2.960767 1.379181 1.911649 15 C 3.677999 3.695003 2.419711 2.480575 2.911758 16 C 3.538152 2.338471 3.597905 2.802697 3.115446 17 C 4.645060 1.341852 3.985900 4.126627 4.327036 18 C 5.577722 2.406809 3.566663 5.044734 5.286393 19 C 5.778336 3.573367 2.345554 4.841570 5.065257 20 C 5.096115 4.063996 1.349307 3.786238 4.021459 21 C 2.868048 4.865616 3.263607 2.399339 3.203569 22 C 1.743708 5.002685 4.685247 2.898313 3.849533 23 C 1.714024 5.962370 7.068376 4.493975 5.398819 24 C 2.543260 6.132291 6.679312 4.928547 5.885524 25 C 3.989091 7.154920 7.740761 6.384827 7.345172 26 C 4.700818 8.026603 9.074648 7.347259 8.293475 27 C 6.077139 9.112124 10.125537 8.682320 9.635443 28 C 6.764241 9.413036 10.019513 9.154304 10.116567 29 C 6.302506 8.693354 8.837998 8.413328 9.367007 30 C 4.986085 7.548534 7.618161 7.027725 7.980340 31 C 8.197785 10.674716 11.283801 10.585253 11.547742 32 H 7.361218 6.705646 5.273941 4.631862 3.698062 33 H 7.418537 7.315733 2.691181 4.967176 4.657725 34 H 2.937152 2.588783 4.475636 2.434938 2.754497 35 H 6.193801 2.679304 4.498694 6.012965 6.304564 36 H 3.745043 5.611559 3.075750 3.328960 4.064922 37 H 2.444080 6.549906 8.098737 5.260722 6.107861 38 H 4.422178 8.032550 9.402985 7.198707 8.112088 39 H 6.774787 9.871687 11.138683 9.475002 10.415178 40 H 7.130328 9.177039 8.989411 9.034970 9.971969 41 H 4.923527 7.136697 6.697988 6.582546 7.508568 42 H 5.270315 6.515806 2.260337 3.356433 3.554519 43 H 4.715042 6.956375 3.797833 2.586177 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184899 1.350375 0.000000 9 N 8.181894 6.613639 6.142407 0.000000 10 N 15.679434 14.228791 13.668341 7.617105 0.000000 11 C 1.355269 1.320832 2.088358 7.811034 15.411922 12 C 1.322275 2.198670 1.340933 7.190758 14.595190 13 C 3.609399 2.432194 1.454953 4.901658 12.349664 14 C 4.488274 2.864500 2.437874 3.775626 11.377369 15 C 4.915412 3.691509 3.263979 3.600079 10.978106 16 C 5.555298 4.180264 4.192446 4.007753 11.111607 17 C 6.122098 5.108209 5.111461 4.807838 11.350995 18 C 6.361701 5.763177 5.466666 5.080016 11.219957 19 C 5.576893 5.237803 4.670603 5.041952 11.449569 20 C 4.686537 4.161516 3.462291 4.531257 11.492518 21 C 5.775043 4.321938 3.753618 2.410102 9.955213 22 C 7.085040 5.388710 5.041788 1.300436 8.874858 23 C 9.194627 7.251436 7.177770 2.308173 7.766676 24 C 9.301475 7.561520 7.250256 1.377886 6.863520 25 C 10.628118 8.973853 8.577749 2.459864 5.388409 26 C 11.808447 10.036607 9.746762 3.743267 4.831437 27 C 13.042242 11.338123 10.981737 4.881278 3.509000 28 C 13.212310 11.681716 11.180699 5.072604 2.595985 29 C 12.179413 10.793796 10.188066 4.224950 3.509208 30 C 10.851732 9.419313 8.846545 2.838562 4.832663 31 C 14.573367 13.090208 12.553231 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564092 16.167361 33 H 2.153131 3.226283 2.128805 7.334077 14.511027 34 H 5.897573 4.200325 4.476088 4.094688 11.189438 35 H 7.399930 6.846992 6.547231 5.493424 10.938810 36 H 6.015440 4.867954 4.027128 2.570912 9.722687 37 H 10.054399 8.028687 8.069324 3.351734 7.732526 38 H 11.851641 9.951752 9.798039 4.099810 5.634582 39 H 13.955102 12.179464 11.888577 5.847263 3.488691 40 H 12.497627 11.269349 10.562910 4.858282 3.489140 41 H 10.071964 8.789811 8.115222 2.463303 5.650656 42 H 3.932038 3.305301 2.070214 4.945973 12.132890 43 H 4.146367 2.796715 2.086459 5.128179 12.457043 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058516 3.622999 1.516489 0.000000 15 C 4.629361 4.123025 2.682799 1.561079 0.000000 16 C 5.025360 5.057730 3.890805 2.586366 1.481425 17 C 5.716840 5.738375 4.980419 3.819993 2.454094 18 C 6.261056 5.853369 5.294529 4.365565 2.817834 19 C 5.704940 4.907188 4.481126 3.867745 2.423450 20 C 4.782434 3.852318 3.153293 2.666033 1.471743 21 C 5.471575 4.789669 2.596772 1.469709 1.577364 22 C 6.610543 6.175754 3.881263 2.616001 2.671826 23 C 8.507120 8.406367 6.082138 4.783874 4.869883 24 C 8.797285 8.378395 6.037009 4.829444 4.722926 25 C 10.196243 9.648304 7.316576 6.184801 5.963685 26 C 11.282798 10.874395 8.502385 7.332002 7.178552 27 C 12.574580 12.065820 9.706653 8.583189 8.357236 28 C 12.881186 12.164775 9.877777 8.846277 8.505168 29 C 11.952403 11.092111 8.887338 7.932210 7.518680 30 C 10.587299 9.787451 7.557560 6.560838 6.186051 31 C 14.280109 13.503420 11.240093 10.244280 9.867165 32 H 1.080355 3.137476 4.463970 4.873777 5.391563 33 H 3.152772 1.080372 2.872422 4.072032 4.445605 34 H 5.138623 5.500287 4.171083 2.766559 2.224154 35 H 7.323286 6.900822 6.326374 5.359046 3.800848 36 H 5.939385 4.879090 2.758617 2.181422 2.210490 37 H 9.279959 9.329149 7.023076 5.722476 5.843464 38 H 11.212686 10.992867 8.606462 7.387092 7.346767 39 H 13.428541 13.008391 10.625803 9.478725 9.294182 40 H 12.381034 11.369787 9.269530 8.414322 7.924082 41 H 9.909879 8.972082 6.838881 5.934367 5.485591 42 H 4.145096 2.665503 1.087020 2.177647 2.912375 43 H 3.901947 3.166182 1.093314 2.117244 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416192 1.452918 0.000000 19 C 2.759164 2.369416 1.346169 0.000000 20 C 2.442392 2.733631 2.358306 1.332827 0.000000 21 C 2.635646 3.735155 4.064129 3.638580 2.650382 22 C 3.088380 4.139093 4.661247 4.591747 3.875062 23 C 4.716085 5.576935 6.322564 6.625175 6.135167 24 C 4.820148 5.567405 6.005904 6.185879 5.769741 25 C 6.075381 6.647419 6.897950 7.102231 6.835463 26 C 7.137309 7.690075 8.054469 8.375543 8.134667 27 C 8.345820 8.795630 9.026744 9.347334 9.198015 28 C 8.632349 8.989511 8.995065 9.218642 9.148858 29 C 7.788987 8.126739 7.985669 8.088051 8.024965 30 C 6.479227 6.917421 6.872332 6.948556 6.786109 31 C 9.998327 10.283613 10.205838 10.433554 10.432309 32 H 5.543519 6.153891 6.823969 6.425041 5.615838 33 H 5.554501 6.156372 6.029308 4.912824 3.903065 34 H 1.082996 2.110159 3.400583 3.841916 3.432889 35 H 3.304211 2.190192 1.088596 2.162451 3.331259 36 H 3.477745 4.391171 4.382845 3.706781 2.727237 37 H 5.538699 6.343011 7.178184 7.586834 7.140620 38 H 7.180378 7.801984 8.350258 8.741389 8.442209 39 H 9.202675 9.649565 9.952749 10.335283 10.190335 40 H 8.292252 8.546546 8.225622 8.240506 8.248762 41 H 5.941830 6.361794 6.167795 6.101132 5.931787 42 H 4.316171 5.255655 5.274910 4.260175 2.958734 43 H 4.670116 5.864175 6.283155 5.524250 4.197150 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613877 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539917 1.475238 0.000000 26 C 6.101120 4.723523 3.020202 2.507345 1.401435 27 C 7.285831 5.975331 4.404327 3.778568 2.422151 28 C 7.450692 6.306147 5.207810 4.267554 2.792425 29 C 6.488099 5.517799 4.955986 3.765227 2.422360 30 C 5.126180 4.131397 3.775021 2.485999 1.400789 31 C 8.831467 7.726742 6.621616 5.705488 4.230371 32 H 6.296896 7.325059 9.051819 9.462799 10.891230 33 H 5.004976 6.456936 8.791574 8.601666 9.775846 34 H 2.958144 3.053661 4.256839 4.663287 6.006628 35 H 4.883029 5.287809 6.704077 6.300541 7.007294 36 H 1.085502 2.132783 4.487669 3.915019 4.949384 37 H 4.931487 3.482852 1.080120 2.213144 2.946118 38 H 6.298740 4.843939 2.718312 2.735400 2.162880 39 H 8.231329 6.870254 5.065254 4.654258 3.406315 40 H 6.949042 6.155098 5.899657 4.635165 3.406707 41 H 4.468510 3.732858 4.043485 2.677253 2.147343 42 H 2.751398 4.143582 6.476908 6.201931 7.348828 43 H 3.087869 4.117736 6.093367 6.142520 7.422035 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416028 2.790844 2.407682 1.386853 0.000000 31 C 3.721583 2.455536 1.437946 2.455448 3.722539 32 H 11.914608 13.233881 13.614336 12.740370 11.365449 33 H 11.060148 12.182072 12.161560 11.015196 9.765951 34 H 6.922559 8.202526 8.661325 7.960826 6.634239 35 H 8.106551 8.962745 8.855288 7.870157 6.884301 36 H 6.273883 7.337894 7.316700 6.226679 4.934897 37 H 2.908711 4.244475 5.284197 5.315771 4.317745 38 H 1.084471 2.132749 3.385526 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150271 41 H 3.394494 3.874151 3.393409 2.147220 1.083366 42 H 8.616832 9.731557 9.749153 8.657233 7.387768 43 H 8.526176 9.741933 9.984956 9.069941 7.752668 31 32 33 34 35 31 C 0.000000 32 H 15.026677 0.000000 33 H 13.451791 4.168979 0.000000 34 H 10.057405 5.527585 6.131629 0.000000 35 H 9.979745 7.853125 7.020150 4.186051 0.000000 36 H 8.635842 6.862493 4.858611 3.969166 5.131833 37 H 6.626462 9.746363 9.768493 4.951593 7.501951 38 H 4.586216 11.770022 11.276452 6.804693 8.462060 39 H 2.674239 14.047516 13.163606 8.978747 9.868524 40 H 2.674210 13.214410 11.195042 8.584124 8.048736 41 H 4.599806 10.737222 8.879378 6.247245 6.223826 42 H 11.057755 5.194290 2.568196 4.800135 6.248912 43 H 11.347457 4.809820 3.514357 4.755714 7.300273 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.627734 2.240340 0.000000 39 H 8.339300 4.694283 2.459225 0.000000 40 H 6.545433 6.338932 4.959202 4.302044 0.000000 41 H 4.125908 4.793273 4.296658 4.958210 2.482235 42 H 2.485730 7.482186 8.852000 10.702815 8.919489 43 H 3.242413 6.968748 8.563932 10.616078 9.503488 41 42 43 41 H 0.000000 42 H 6.563883 0.000000 43 H 7.116231 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637801 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4417441490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000181 -0.000130 0.000086 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1919 1799. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000334 -0.000000172 -0.000001143 2 9 0.000000013 0.000001320 -0.000000175 3 9 0.000000184 0.000001661 0.000000918 4 8 0.000000282 0.000001361 -0.000000628 5 1 0.000000301 0.000000939 -0.000000954 6 7 0.000000192 0.000002489 -0.000000227 7 7 0.000000774 0.000002133 -0.000000485 8 7 0.000000275 0.000001554 0.000000393 9 7 -0.000000401 -0.000000613 0.000000359 10 7 -0.000000578 -0.000003641 0.000000484 11 6 0.000000307 0.000002594 -0.000000566 12 6 0.000000535 0.000001316 0.000000754 13 6 0.000000058 0.000001141 0.000000184 14 6 0.000000156 0.000000054 -0.000000556 15 6 0.000000207 0.000001259 0.000000526 16 6 -0.000000318 0.000000914 0.000000079 17 6 0.000000750 0.000001579 0.000000258 18 6 0.000000501 0.000001467 0.000000653 19 6 -0.000000210 0.000000683 0.000001222 20 6 0.000000161 0.000001308 0.000000760 21 6 0.000000171 0.000000441 -0.000000187 22 6 -0.000000123 -0.000000686 -0.000000076 23 6 0.000000032 -0.000000743 -0.000000958 24 6 -0.000000187 -0.000000901 -0.000000738 25 6 -0.000000182 -0.000001358 -0.000000245 26 6 -0.000000364 -0.000001903 -0.000000751 27 6 -0.000000556 -0.000002663 -0.000000435 28 6 -0.000000397 -0.000002742 -0.000000007 29 6 -0.000000336 -0.000002098 0.000000645 30 6 -0.000000261 -0.000002358 0.000000116 31 6 -0.000000707 -0.000003011 0.000001145 32 1 0.000000434 0.000002842 -0.000000767 33 1 0.000000319 0.000001878 0.000000769 34 1 0.000000116 0.000000870 -0.000000650 35 1 0.000000312 0.000001075 0.000001002 36 1 0.000000115 0.000000135 0.000000472 37 1 -0.000000145 -0.000001009 -0.000001499 38 1 -0.000000379 -0.000001831 -0.000000980 39 1 -0.000000518 -0.000002774 -0.000000614 40 1 -0.000000405 -0.000002357 0.000001132 41 1 -0.000000223 -0.000001414 0.000000615 42 1 0.000000066 0.000000703 0.000000479 43 1 0.000000363 0.000000558 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000895 RMS 0.000000178 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 134 135 136 137 156 157 165 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 220 221 223 224 DE= -2.14D-11 DEPred=-9.21D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 4.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00115 0.00193 0.00259 0.00333 Eigenvalues --- 0.00813 0.00953 0.01309 0.01369 0.01621 Eigenvalues --- 0.01686 0.01702 0.01805 0.01869 0.01895 Eigenvalues --- 0.01999 0.02011 0.02076 0.02091 0.02128 Eigenvalues --- 0.02154 0.02160 0.02197 0.02225 0.02270 Eigenvalues --- 0.02316 0.02358 0.02507 0.02595 0.02853 Eigenvalues --- 0.03127 0.03266 0.03621 0.04279 0.05238 Eigenvalues --- 0.05422 0.05578 0.06048 0.06087 0.06960 Eigenvalues --- 0.07091 0.08052 0.08456 0.09147 0.10583 Eigenvalues --- 0.11454 0.12688 0.13304 0.13694 0.14503 Eigenvalues --- 0.14677 0.15126 0.15292 0.15710 0.15881 Eigenvalues --- 0.15980 0.16054 0.17277 0.18165 0.20192 Eigenvalues --- 0.20675 0.21509 0.22051 0.22448 0.22464 Eigenvalues --- 0.22827 0.23464 0.23771 0.24009 0.24362 Eigenvalues --- 0.24860 0.25619 0.26870 0.27128 0.28040 Eigenvalues --- 0.28305 0.28874 0.29131 0.30865 0.31480 Eigenvalues --- 0.32023 0.33078 0.33103 0.33914 0.34369 Eigenvalues --- 0.34758 0.35003 0.35137 0.35356 0.35390 Eigenvalues --- 0.35465 0.35528 0.35725 0.35884 0.36000 Eigenvalues --- 0.36132 0.36992 0.38452 0.38646 0.39970 Eigenvalues --- 0.42503 0.42968 0.44253 0.45655 0.45894 Eigenvalues --- 0.46344 0.47073 0.47521 0.48078 0.49100 Eigenvalues --- 0.49519 0.50911 0.51127 0.51412 0.52630 Eigenvalues --- 0.52892 0.54589 0.55815 0.59381 0.60162 Eigenvalues --- 0.61645 0.65592 1.28954 Eigenvalue 1 is 4.96D-06 Eigenvector: D88 D87 D86 D85 D90 1 0.50442 0.50110 0.46644 0.46313 0.07103 D92 D83 D99 D4 D80 1 0.06773 0.06078 -0.05491 -0.05074 -0.04731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.62414748D-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= 1.00000000D-04 Quartic linear search produced a step of -0.45378. Iteration 1 RMS(Cart)= 0.00006007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00001 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 -0.00000 -0.00000 2.98079 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87031 A3 1.79479 -0.00000 -0.00000 0.00000 -0.00000 1.79479 A4 1.79501 0.00000 -0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 0.00000 1.92404 A16 1.88822 -0.00000 -0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87323 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10861 0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 -0.00000 -0.00000 -0.00000 2.03184 A27 2.14730 0.00000 -0.00000 0.00000 0.00000 2.14730 A28 1.94764 -0.00000 -0.00000 0.00000 -0.00000 1.94764 A29 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A30 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A31 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08542 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10963 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A36 2.08177 0.00000 0.00000 -0.00000 0.00000 2.08177 A37 2.01782 -0.00000 -0.00000 -0.00000 -0.00000 2.01782 A38 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15295 0.00000 0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 -0.00000 -0.00000 2.12883 A43 2.08532 -0.00000 -0.00000 0.00000 0.00000 2.08532 A44 2.18386 -0.00000 -0.00000 0.00000 0.00000 2.18386 A45 2.03210 0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12829 -0.00000 -0.00000 -0.00000 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A48 1.94958 0.00000 -0.00000 0.00000 0.00000 1.94958 A49 1.99285 0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 0.00000 -0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.25113 0.00000 -0.00000 0.00000 -0.00000 2.25113 A55 1.99649 -0.00000 -0.00000 0.00000 0.00000 1.99649 A56 2.07837 -0.00000 0.00000 -0.00000 0.00000 2.07837 A57 2.20832 0.00000 -0.00000 -0.00000 -0.00000 2.20831 A58 2.11659 0.00000 0.00000 -0.00000 0.00000 2.11659 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 -0.00000 0.00000 0.00000 0.00000 2.07526 A64 2.08710 0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00000 -0.00000 2.10003 A68 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14169 0.00000 0.00000 -0.00000 0.00000 3.14169 A77 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00858 -0.00000 -0.00000 0.00000 0.00000 0.00858 D2 3.13760 -0.00000 -0.00000 0.00001 0.00000 3.13761 D3 -0.00896 0.00000 0.00000 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-0.00000 -0.03983 D40 -2.56006 -0.00000 0.00000 0.00000 0.00000 -2.56006 D41 2.45083 0.00000 0.00000 0.00000 0.00000 2.45083 D42 -0.06940 0.00000 0.00000 0.00000 0.00001 -0.06940 D43 0.07408 -0.00000 -0.00000 -0.00001 -0.00001 0.07407 D44 2.66964 -0.00000 -0.00000 -0.00000 -0.00000 2.66964 D45 -2.39756 0.00000 0.00000 -0.00000 -0.00000 -2.39756 D46 0.19800 0.00000 0.00000 -0.00000 -0.00000 0.19800 D47 -2.86957 -0.00000 0.00001 0.00000 0.00001 -2.86956 D48 0.28714 -0.00000 0.00000 -0.00000 0.00000 0.28714 D49 -0.28055 0.00000 0.00000 0.00000 0.00000 -0.28055 D50 2.87615 0.00000 0.00000 -0.00000 -0.00000 2.87615 D51 2.30013 0.00000 0.00001 0.00000 0.00001 2.30013 D52 -0.82636 -0.00000 0.00000 -0.00000 0.00000 -0.82635 D53 0.06117 -0.00000 -0.00000 -0.00000 -0.00001 0.06116 D54 3.06602 -0.00000 -0.00001 -0.00000 -0.00001 3.06601 D55 -2.48519 -0.00000 0.00000 -0.00000 -0.00000 -2.48519 D56 0.51966 -0.00000 -0.00000 -0.00000 -0.00000 0.51965 D57 1.22830 0.00000 -0.00000 -0.00000 -0.00001 1.22830 D58 -2.05003 0.00000 -0.00001 -0.00000 -0.00001 -2.05004 D59 -0.20680 -0.00000 -0.00000 -0.00001 -0.00001 -0.20680 D60 -2.55868 0.00000 -0.00000 -0.00000 -0.00001 -2.55869 D61 2.32188 -0.00000 0.00000 -0.00000 -0.00000 2.32187 D62 -0.03001 -0.00000 0.00000 -0.00000 -0.00000 -0.03001 D63 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13388 D64 -0.21011 -0.00000 -0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 0.00000 0.00000 -0.00000 0.00000 -0.02292 D66 2.91626 -0.00000 0.00000 0.00000 0.00000 2.91627 D67 -2.83403 -0.00000 -0.00000 0.00000 0.00000 -2.83403 D68 0.50738 0.00000 -0.00000 0.00000 0.00000 0.50738 D69 0.50585 -0.00000 -0.00000 0.00000 0.00000 0.50585 D70 -2.43593 0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 0.00000 0.00000 -0.00000 0.00000 -0.27011 D72 2.65667 0.00000 0.00000 -0.00000 -0.00000 2.65667 D73 2.74735 -0.00000 -0.00000 0.00000 -0.00000 2.74735 D74 -0.25195 -0.00000 0.00000 0.00000 0.00000 -0.25195 D75 -0.11182 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D95 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D96 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D97 -0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13402 -0.00000 -0.00001 -0.00001 -0.00001 3.13401 D100 -0.00503 0.00000 -0.00000 -0.00000 -0.00001 -0.00503 D101 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13808 -0.00000 -0.00000 -0.00000 -0.00001 3.13807 D104 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D105 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D106 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-9.349892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649214 5.300001 7.297935 2 9 0 -1.111951 7.919185 3.843842 3 9 0 3.888122 9.620462 3.884647 4 8 0 3.115764 5.624275 4.903850 5 1 0 3.257078 5.387579 3.965568 6 7 0 5.254101 7.458808 0.949439 7 7 0 4.347813 6.054500 2.457126 8 7 0 4.950365 7.089296 3.081338 9 7 0 2.054741 7.542568 8.479402 10 7 0 -0.391084 9.414504 15.446044 11 6 0 4.553219 6.322005 1.180080 12 6 0 5.482230 7.915757 2.169097 13 6 0 4.939605 7.173781 4.533796 14 6 0 3.540197 6.926797 5.063321 15 6 0 2.419433 8.004992 4.927823 16 6 0 1.063707 7.508305 4.596267 17 6 0 0.116964 8.358597 4.155696 18 6 0 0.344955 9.789966 4.256555 19 6 0 1.632444 10.179376 4.202698 20 6 0 2.658143 9.344024 4.365652 21 6 0 3.076216 7.577501 6.296752 22 6 0 2.297334 6.917385 7.365207 23 6 0 1.011148 5.521806 8.873229 24 6 0 1.324720 6.764758 9.351556 25 6 0 0.953775 7.318422 10.667680 26 6 0 0.292094 6.537655 11.625073 27 6 0 -0.056986 7.071860 12.855004 28 6 0 0.257871 8.405302 13.143977 29 6 0 0.921726 9.195036 12.199059 30 6 0 1.265144 8.650089 10.970865 31 6 0 -0.101639 8.964264 14.419126 32 1 0 4.184411 5.675232 0.397244 33 1 0 6.010571 8.819229 2.437048 34 1 0 0.834895 6.457522 4.724258 35 1 0 -0.486923 10.425772 4.554501 36 1 0 3.703399 8.371710 6.689418 37 1 0 0.448167 4.732604 9.349539 38 1 0 0.049248 5.501692 11.415590 39 1 0 -0.568583 6.464161 13.592683 40 1 0 1.163216 10.226573 12.429623 41 1 0 1.778730 9.252314 10.231111 42 1 0 5.326262 8.148612 4.819825 43 1 0 5.585146 6.391724 4.942454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139544 0.000000 3 F 5.943873 5.281735 0.000000 4 O 2.826228 4.925830 4.195810 0.000000 5 H 3.701022 5.050967 4.280428 0.977941 0.000000 6 N 7.613085 7.008290 3.892825 4.855447 4.168349 7 N 5.593311 5.933721 3.868490 2.772994 1.977342 8 N 5.646137 6.166182 2.860151 2.972137 2.558305 9 N 2.566988 5.626561 5.365697 4.194066 5.144346 10 N 9.353269 11.720354 12.329636 11.738895 12.701438 11 C 6.848787 6.460709 4.317042 4.052107 3.211242 12 C 6.916587 6.803529 2.896603 4.281346 3.817106 13 C 4.688090 6.136203 2.741033 2.421632 2.518789 14 C 3.348997 4.910646 2.960769 1.379180 1.911652 15 C 3.677994 3.695004 2.419712 2.480577 2.911776 16 C 3.538139 2.338472 3.597906 2.802697 3.115468 17 C 4.645047 1.341852 3.985900 4.126627 4.327056 18 C 5.577712 2.406809 3.566662 5.044736 5.286412 19 C 5.778328 3.573366 2.345554 4.841569 5.065273 20 C 5.096111 4.063996 1.349308 3.786239 4.021474 21 C 2.868049 4.865619 3.263607 2.399339 3.203574 22 C 1.743708 5.002683 4.685246 2.898316 3.849540 23 C 1.714024 5.962358 7.068374 4.493982 5.398829 24 C 2.543260 6.132289 6.679309 4.928551 5.885532 25 C 3.989090 7.154921 7.740757 6.384830 7.345179 26 C 4.700818 8.026676 9.074652 7.347259 8.293481 27 C 6.077139 9.112186 10.125540 8.682320 9.635450 28 C 6.764240 9.413035 10.019508 9.154308 10.116575 29 C 6.302504 8.693289 8.837983 8.413335 9.367015 30 C 4.986082 7.548460 7.618145 7.027731 7.980348 31 C 8.197785 10.674716 11.283796 10.585258 11.547750 32 H 7.361220 6.705655 5.273955 4.631858 3.698058 33 H 7.418533 7.315700 2.691154 4.967168 4.657716 34 H 2.937138 2.588783 4.475637 2.434937 2.754517 35 H 6.193791 2.679305 4.498694 6.012967 6.304585 36 H 3.745045 5.611566 3.075752 3.328958 4.064923 37 H 2.444081 6.549883 8.098734 5.260732 6.107873 38 H 4.422178 8.032684 9.402995 7.198701 8.112091 39 H 6.774788 9.871791 11.138691 9.475001 10.415184 40 H 7.130325 9.176930 8.989388 9.034979 9.971978 41 H 4.923523 7.136559 6.697961 6.582555 7.508576 42 H 5.270322 6.515808 2.260342 3.356432 3.554516 43 H 4.715051 6.956377 3.797840 2.586178 2.717078 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181887 6.613648 6.142409 0.000000 10 N 15.679426 14.228800 13.668343 7.617105 0.000000 11 C 1.355269 1.320832 2.088359 7.811035 15.411924 12 C 1.322275 2.198668 1.340933 7.190751 14.595183 13 C 3.609400 2.432194 1.454953 4.901658 12.349665 14 C 4.488266 2.864507 2.437875 3.775628 11.377372 15 C 4.915404 3.691532 3.263988 3.600076 10.978100 16 C 5.555287 4.180290 4.192456 4.007750 11.111600 17 C 6.122081 5.108236 5.111470 4.807839 11.350991 18 C 6.361685 5.763205 5.466677 5.080020 11.219954 19 C 5.576879 5.237829 4.670614 5.041953 11.449564 20 C 4.686528 4.161541 3.462303 4.531256 11.492512 21 C 5.775035 4.321945 3.753620 2.410103 9.955214 22 C 7.085033 5.388719 5.041791 1.300437 8.874858 23 C 9.194623 7.251446 7.177775 2.308174 7.766675 24 C 9.301468 7.561528 7.250258 1.377886 6.863521 25 C 10.628110 8.973861 8.577751 2.459863 5.388411 26 C 11.808438 10.036610 9.746753 3.743263 4.831439 27 C 13.042233 11.338127 10.981730 4.881275 3.509001 28 C 13.212302 11.681724 11.180701 5.072604 2.595986 29 C 12.179405 10.793808 10.188076 4.224952 3.509209 30 C 10.851724 9.419324 8.846556 2.838565 4.832665 31 C 14.573360 13.090217 12.553234 6.476999 1.158039 32 H 2.151814 2.100872 3.128998 8.564095 16.167365 33 H 2.153130 3.226282 2.128806 7.334065 14.511014 34 H 5.897560 4.200346 4.476094 4.094687 11.189435 35 H 7.399913 6.847020 6.547242 5.493430 10.938810 36 H 6.015433 4.867959 4.027127 2.570912 9.722690 37 H 10.054396 8.028699 8.069333 3.351734 7.732522 38 H 11.851629 9.951750 9.798020 4.099802 5.634585 39 H 13.955093 12.179467 11.888564 5.847259 3.488692 40 H 12.497619 11.269363 10.562927 4.858286 3.489140 41 H 10.071956 8.789826 8.115243 2.463310 5.650657 42 H 3.932039 3.305301 2.070214 4.945972 12.132891 43 H 4.146375 2.796706 2.086458 5.128177 12.457043 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537080 0.000000 14 C 4.058515 3.622991 1.516489 0.000000 15 C 4.629370 4.123015 2.682803 1.561081 0.000000 16 C 5.025369 5.057719 3.890809 2.586367 1.481426 17 C 5.716848 5.738358 4.980423 3.819994 2.454095 18 C 6.261066 5.853353 5.294535 4.365568 2.817836 19 C 5.704950 4.907173 4.481132 3.867746 2.423449 20 C 4.782445 3.852307 3.153299 2.666036 1.471743 21 C 5.471575 4.789661 2.596771 1.469709 1.577364 22 C 6.610544 6.175749 3.881265 2.616004 2.671823 23 C 8.507122 8.406364 6.082144 4.783878 4.869878 24 C 8.797286 8.378388 6.037010 4.829446 4.722921 25 C 10.196244 9.648296 7.316576 6.184803 5.963680 26 C 11.282799 10.874381 8.502365 7.331998 7.178565 27 C 12.574582 12.065806 9.706637 8.583186 8.357247 28 C 12.881186 12.164767 9.877777 8.846278 8.505162 29 C 11.952403 11.092109 8.887354 7.932216 7.518656 30 C 10.587298 9.787450 7.557579 6.560844 6.186023 31 C 14.280111 13.503413 11.240094 10.244283 9.867160 32 H 1.080356 3.137476 4.463971 4.873778 5.391575 33 H 3.152772 1.080372 2.872425 4.072021 4.445584 34 H 5.138628 5.500275 4.171085 2.766558 2.224155 35 H 7.323295 6.900806 6.326380 5.359051 3.800850 36 H 5.939385 4.879082 2.758613 2.181421 2.210490 37 H 9.279963 9.329148 7.023086 5.722482 5.843457 38 H 11.212686 10.992845 8.606425 7.387081 7.346795 39 H 13.428544 13.008374 10.625777 9.478720 9.294203 40 H 12.381033 11.369791 9.269560 8.414331 7.924046 41 H 9.909877 8.972088 6.838920 5.934378 5.485542 42 H 4.145098 2.665503 1.087020 2.177647 2.912377 43 H 3.901947 3.166193 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358306 1.332826 0.000000 21 C 2.635645 3.735157 4.064135 3.638584 2.650384 22 C 3.088374 4.139091 4.661248 4.591746 3.875060 23 C 4.716073 5.576923 6.322554 6.625167 6.135161 24 C 4.820141 5.567401 6.005902 6.185875 5.769737 25 C 6.075376 6.647417 6.897950 7.102228 6.835458 26 C 7.137343 7.690130 8.054525 8.375579 8.134684 27 C 8.345847 8.795675 9.026792 9.347365 9.198029 28 C 8.632342 8.989507 8.995062 9.218637 9.148852 29 C 7.788945 8.126682 7.985610 8.088006 8.024936 30 C 6.479178 6.917356 6.872265 6.948505 6.786076 31 C 9.998320 10.283609 10.205836 10.433549 10.432303 32 H 5.543532 6.153904 6.823984 6.425055 5.615852 33 H 5.554477 6.156341 6.029274 4.912791 3.903037 34 H 1.082996 2.110159 3.400584 3.841914 3.432889 35 H 3.304212 2.190192 1.088596 2.162451 3.331259 36 H 3.477747 4.391177 4.382855 3.706790 2.727241 37 H 5.538682 6.342991 7.178165 7.586819 7.140611 38 H 7.180445 7.802086 8.350360 8.741456 8.442243 39 H 9.202723 9.649642 9.952830 10.335336 10.190362 40 H 8.292186 8.546452 8.225522 8.240431 8.248717 41 H 5.941741 6.361671 6.167665 6.101033 5.931727 42 H 4.316173 5.255658 5.274916 4.260180 2.958739 43 H 4.670118 5.864178 6.283161 5.524255 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889553 2.424055 0.000000 24 C 3.613878 2.216946 1.368230 0.000000 25 C 4.865890 3.587800 2.539916 1.475238 0.000000 26 C 6.101116 4.723520 3.020204 2.507344 1.401435 27 C 7.285828 5.975328 4.404328 3.778568 2.422151 28 C 7.450692 6.306147 5.207808 4.267553 2.792425 29 C 6.488103 5.517799 4.955982 3.765226 2.422360 30 C 5.126184 4.131398 3.775015 2.485997 1.400788 31 C 8.831469 7.726743 6.621615 5.705489 4.230372 32 H 6.296897 7.325061 9.051821 9.462801 10.891232 33 H 5.004962 6.456926 8.791568 8.601655 9.775833 34 H 2.958143 3.053656 4.256829 4.663283 6.006625 35 H 4.883037 5.287811 6.704067 6.300541 7.007296 36 H 1.085502 2.132784 4.487671 3.915019 4.949385 37 H 4.931490 3.482852 1.080120 2.213143 2.946114 38 H 6.298732 4.843932 2.718318 2.735398 2.162879 39 H 8.231325 6.870251 5.065257 4.654259 3.406315 40 H 6.949048 6.155100 5.899652 4.635164 3.406707 41 H 4.468518 3.732861 4.043478 2.677252 2.147343 42 H 2.751397 4.143584 6.476913 6.201932 7.348827 43 H 3.087866 4.117737 6.093374 6.142520 7.422033 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428172 1.399019 0.000000 30 C 2.416028 2.790844 2.407683 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914615 13.233888 13.614338 12.740368 11.365446 33 H 11.060125 12.182051 12.161547 11.015191 9.765947 34 H 6.922594 8.202554 8.661320 7.960789 6.634196 35 H 8.106622 8.962808 8.855288 7.870087 6.884223 36 H 6.273870 7.337884 7.316701 6.226693 4.934913 37 H 2.908715 4.244476 5.284192 5.315761 4.317735 38 H 1.084471 2.132750 3.385527 3.875026 3.404201 39 H 2.148874 1.084067 2.156941 3.408943 3.874889 40 H 3.874825 3.409114 2.155685 1.084226 2.150272 41 H 3.394494 3.874151 3.393410 2.147220 1.083366 42 H 8.616810 9.731539 9.749152 8.657253 7.387790 43 H 8.526141 9.741903 9.984955 9.069970 7.752700 31 32 33 34 35 31 C 0.000000 32 H 15.026681 0.000000 33 H 13.451779 4.168978 0.000000 34 H 10.057401 5.527594 6.131608 0.000000 35 H 9.979744 7.853139 7.020116 4.186052 0.000000 36 H 8.635845 6.862494 4.858598 3.969167 5.131846 37 H 6.626458 9.746367 9.768489 4.951578 7.501930 38 H 4.586218 11.770032 11.276420 6.804761 8.462186 39 H 2.674240 14.047526 13.163580 8.978795 9.868626 40 H 2.674211 13.214404 11.195045 8.584066 8.048614 41 H 4.599808 10.737214 8.879384 6.247169 6.223672 42 H 11.057756 5.194291 2.568197 4.800135 6.248918 43 H 11.347458 4.809819 3.514374 4.755715 7.300279 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.627708 2.240357 0.000000 39 H 8.339283 4.694288 2.459227 0.000000 40 H 6.545456 6.338920 4.959202 4.302044 0.000000 41 H 4.125942 4.793261 4.296657 4.958210 2.482236 42 H 2.485726 7.482194 8.851959 10.702785 8.919523 43 H 3.242406 6.968761 8.563867 10.616030 9.503538 41 42 43 41 H 0.000000 42 H 6.563928 0.000000 43 H 7.116296 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637801 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4415693895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000088 0.000064 -0.000042 Rot= 1.000000 -0.000001 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2951 2872. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1780 1272. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000000122 -0.000001269 2 9 0.000000242 0.000001368 -0.000000008 3 9 0.000000202 0.000001318 0.000001018 4 8 0.000000059 0.000000691 -0.000000727 5 1 0.000000129 0.000001514 -0.000000666 6 7 0.000000638 0.000002613 0.000000105 7 7 0.000000260 0.000001642 -0.000000444 8 7 -0.000000066 0.000001680 -0.000000682 9 7 -0.000000264 -0.000000676 -0.000000253 10 7 -0.000000655 -0.000003632 0.000000467 11 6 0.000000259 0.000002538 -0.000000054 12 6 0.000000503 0.000001935 0.000000737 13 6 0.000000169 0.000000930 0.000000146 14 6 0.000000058 0.000000155 -0.000000493 15 6 0.000000471 0.000000684 0.000000271 16 6 -0.000000199 0.000001189 -0.000000302 17 6 0.000000572 0.000001226 0.000000178 18 6 -0.000000026 0.000001102 0.000000707 19 6 0.000000129 0.000001293 0.000001242 20 6 0.000000634 0.000001310 0.000000658 21 6 -0.000000379 0.000000331 0.000000325 22 6 0.000000422 -0.000000305 -0.000000037 23 6 0.000000211 -0.000000832 -0.000001031 24 6 -0.000000225 -0.000000989 -0.000000492 25 6 -0.000000264 -0.000001444 -0.000000235 26 6 -0.000000366 -0.000001936 -0.000000577 27 6 -0.000000267 -0.000002269 -0.000000265 28 6 -0.000000505 -0.000002656 0.000000015 29 6 -0.000000568 -0.000002385 0.000000887 30 6 -0.000000313 -0.000001841 0.000000445 31 6 -0.000000390 -0.000003331 0.000000467 32 1 0.000000457 0.000002751 -0.000000653 33 1 0.000000376 0.000001837 0.000000823 34 1 0.000000128 0.000000980 -0.000000637 35 1 0.000000380 0.000001092 0.000001030 36 1 -0.000000048 0.000000158 0.000000537 37 1 -0.000000192 -0.000001042 -0.000001469 38 1 -0.000000515 -0.000001879 -0.000001024 39 1 -0.000000579 -0.000002813 -0.000000733 40 1 -0.000000348 -0.000002438 0.000001060 41 1 -0.000000190 -0.000001442 0.000000672 42 1 0.000000159 0.000000874 0.000000492 43 1 0.000000195 0.000000820 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000119 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 134 136 137 156 157 164 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 225 DE= 4.68D-11 DEPred=-9.35D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00005 0.00056 0.00176 0.00201 0.00309 Eigenvalues --- 0.00696 0.00924 0.01111 0.01334 0.01619 Eigenvalues --- 0.01666 0.01682 0.01821 0.01852 0.01920 Eigenvalues --- 0.01971 0.02031 0.02073 0.02087 0.02107 Eigenvalues --- 0.02159 0.02160 0.02195 0.02209 0.02269 Eigenvalues --- 0.02355 0.02394 0.02470 0.02615 0.02854 Eigenvalues --- 0.03069 0.03180 0.03589 0.04330 0.05147 Eigenvalues --- 0.05393 0.05621 0.05932 0.06380 0.06781 Eigenvalues --- 0.07008 0.07974 0.08473 0.09139 0.10662 Eigenvalues --- 0.11576 0.12602 0.12794 0.13587 0.14445 Eigenvalues --- 0.14678 0.15014 0.15421 0.15718 0.15875 Eigenvalues --- 0.15896 0.15982 0.16958 0.18149 0.19834 Eigenvalues --- 0.20608 0.21481 0.22050 0.22189 0.22526 Eigenvalues --- 0.22932 0.23016 0.23786 0.24134 0.24425 Eigenvalues --- 0.24737 0.25132 0.25593 0.27128 0.27962 Eigenvalues --- 0.28701 0.28895 0.28975 0.30679 0.31182 Eigenvalues --- 0.32221 0.32561 0.33173 0.34045 0.34411 Eigenvalues --- 0.34752 0.35030 0.35083 0.35349 0.35394 Eigenvalues --- 0.35455 0.35552 0.35729 0.35849 0.35968 Eigenvalues --- 0.36058 0.36494 0.37335 0.38450 0.39711 Eigenvalues --- 0.42502 0.43167 0.43877 0.45154 0.45769 Eigenvalues --- 0.46061 0.47081 0.47722 0.48218 0.49066 Eigenvalues --- 0.49823 0.50832 0.51078 0.51906 0.52566 Eigenvalues --- 0.53477 0.55021 0.56157 0.59539 0.60506 Eigenvalues --- 0.61743 0.64517 1.29113 Eigenvalue 1 is 5.13D-05 Eigenvector: D88 D87 D86 D85 D6 1 0.42327 0.40378 0.35717 0.33768 -0.21968 D7 D31 D37 D34 D24 1 -0.20403 0.14194 0.13013 0.12573 0.12491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.24284071D-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=F Rises=F RFO-DIIS coefs: 1.57649 -0.57649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015115 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 -0.00001 -0.00001 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00001 -0.00001 2.49873 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00001 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 0.00000 -0.00001 -0.00001 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98079 0.00000 -0.00000 0.00001 0.00000 2.98079 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74562 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 -0.00001 -0.00001 2.79270 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 0.00000 2.78780 R37 2.64833 0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 0.00000 -0.00001 -0.00001 2.64609 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00001 -0.00001 2.64376 R44 2.71733 -0.00000 0.00000 -0.00001 -0.00001 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 -0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87031 -0.00000 0.00000 -0.00002 -0.00002 1.87029 A3 1.79479 -0.00000 -0.00000 -0.00001 -0.00001 1.79478 A4 1.79501 -0.00000 0.00000 -0.00001 -0.00001 1.79500 A5 1.91220 0.00000 -0.00000 0.00001 0.00001 1.91221 A6 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 -0.00000 0.00000 -0.00001 -0.00000 2.27349 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00001 0.00001 1.99858 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 -0.00001 -0.00001 2.12498 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 -0.00001 -0.00001 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 -0.00000 0.00001 0.00001 1.90418 A18 1.96321 0.00000 -0.00000 -0.00001 -0.00001 1.96320 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 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2.18079 A40 2.15296 0.00000 0.00000 -0.00001 -0.00001 2.15295 A41 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 0.00000 0.00000 2.12883 A43 2.08532 -0.00000 0.00000 -0.00000 -0.00000 2.08532 A44 2.18386 -0.00000 0.00000 -0.00001 -0.00001 2.18385 A45 2.03210 0.00000 -0.00000 0.00001 0.00001 2.03211 A46 2.12828 0.00000 -0.00000 0.00001 0.00000 2.12829 A47 1.93502 -0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94958 -0.00000 0.00000 -0.00000 -0.00000 1.94958 A49 1.99285 0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 0.00000 -0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.09991 -0.00000 0.00000 -0.00001 -0.00001 2.09990 A54 2.25113 0.00000 -0.00000 0.00000 0.00000 2.25113 A55 1.99649 -0.00000 0.00000 -0.00001 -0.00000 1.99648 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20831 0.00000 -0.00000 0.00001 0.00001 2.20832 A58 2.11659 0.00000 0.00000 0.00000 0.00000 2.11659 A59 2.08747 0.00000 -0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10130 0.00000 -0.00000 0.00000 0.00000 2.10130 A63 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 0.00000 -0.00000 -0.00000 -0.00000 2.10003 A68 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A69 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 -0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07834 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 0.00000 0.00001 0.00001 3.14170 A77 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00858 -0.00000 0.00000 -0.00001 -0.00000 0.00857 D2 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D3 -0.00896 0.00000 -0.00000 0.00001 0.00001 -0.00895 D4 3.13214 0.00000 -0.00001 0.00003 0.00003 3.13217 D5 -0.89827 -0.00000 0.00001 -0.00005 -0.00004 -0.89831 D6 1.64394 -0.00000 0.00001 -0.00008 -0.00006 1.64388 D7 2.86347 0.00000 0.00001 -0.00007 -0.00006 2.86342 D8 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 -0.00000 0.00001 0.00001 3.13459 D10 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D11 -3.13144 0.00000 0.00000 -0.00000 0.00000 -3.13144 D12 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13371 -0.00000 -0.00001 0.00004 0.00003 3.13374 D14 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D15 -3.13624 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D17 3.13436 0.00000 -0.00000 0.00000 0.00000 3.13436 D18 -3.13696 -0.00000 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0.00001 -0.86380 D37 2.91985 -0.00000 -0.00000 0.00003 0.00003 2.91988 D38 1.61574 0.00000 -0.00000 0.00003 0.00003 1.61577 D39 -0.03983 -0.00000 -0.00000 -0.00001 -0.00001 -0.03984 D40 -2.56006 -0.00000 0.00000 -0.00001 -0.00001 -2.56007 D41 2.45083 -0.00000 0.00000 -0.00003 -0.00003 2.45080 D42 -0.06940 -0.00000 0.00000 -0.00003 -0.00002 -0.06942 D43 0.07407 0.00000 -0.00000 0.00001 0.00000 0.07408 D44 2.66964 0.00000 -0.00000 0.00001 0.00001 2.66964 D45 -2.39756 0.00000 -0.00000 -0.00002 -0.00002 -2.39758 D46 0.19800 0.00000 -0.00000 -0.00002 -0.00002 0.19798 D47 -2.86956 -0.00000 0.00000 -0.00001 -0.00001 -2.86957 D48 0.28714 -0.00000 0.00000 0.00000 0.00000 0.28714 D49 -0.28055 -0.00000 0.00000 -0.00001 -0.00001 -0.28056 D50 2.87615 0.00000 -0.00000 0.00000 0.00000 2.87615 D51 2.30013 -0.00000 0.00001 -0.00001 -0.00001 2.30012 D52 -0.82635 -0.00000 0.00000 0.00000 0.00000 -0.82635 D53 0.06116 -0.00000 -0.00000 0.00000 -0.00000 0.06116 D54 3.06601 -0.00000 -0.00000 0.00002 0.00002 3.06602 D55 -2.48519 0.00000 -0.00000 0.00001 0.00001 -2.48519 D56 0.51965 -0.00000 -0.00000 0.00002 0.00002 0.51968 D57 1.22830 0.00000 -0.00000 0.00000 0.00000 1.22830 D58 -2.05004 0.00000 -0.00000 0.00002 0.00002 -2.05002 D59 -0.20680 0.00000 -0.00000 0.00000 -0.00000 -0.20681 D60 -2.55869 0.00000 -0.00000 0.00000 0.00000 -2.55869 D61 2.32187 0.00000 -0.00000 0.00000 -0.00000 2.32187 D62 -0.03001 0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13388 0.00000 -0.00000 0.00002 0.00002 3.13390 D64 -0.21012 -0.00000 -0.00000 -0.00000 -0.00000 -0.21012 D65 -0.02292 0.00000 0.00000 0.00001 0.00001 -0.02291 D66 2.91627 -0.00000 0.00000 -0.00002 -0.00001 2.91625 D67 -2.83403 -0.00000 0.00000 -0.00002 -0.00002 -2.83404 D68 0.50738 -0.00000 0.00000 -0.00002 -0.00002 0.50736 D69 0.50585 0.00000 0.00000 0.00001 0.00001 0.50586 D70 -2.43593 0.00000 0.00000 0.00001 0.00001 -2.43593 D71 -0.27011 0.00000 0.00000 0.00000 0.00000 -0.27010 D72 2.65667 0.00000 -0.00000 0.00001 0.00001 2.65668 D73 2.74735 -0.00000 -0.00000 -0.00000 -0.00000 2.74735 D74 -0.25195 -0.00000 0.00000 -0.00002 -0.00002 -0.25197 D75 -0.11182 0.00000 -0.00000 -0.00000 -0.00000 -0.11183 D76 3.01651 0.00000 -0.00000 0.00000 0.00000 3.01651 D77 1.20782 -0.00000 -0.00000 -0.00001 -0.00001 1.20781 D78 -1.94704 0.00000 -0.00000 -0.00000 -0.00000 -1.94704 D79 -2.72924 0.00000 -0.00000 -0.00001 -0.00001 -2.72925 D80 0.39909 0.00000 -0.00000 -0.00000 -0.00000 0.39909 D81 0.00800 -0.00000 0.00000 -0.00001 -0.00001 0.00799 D82 -3.13932 -0.00000 -0.00000 -0.00001 -0.00001 -3.13934 D83 -3.13305 -0.00000 0.00001 -0.00004 -0.00003 -3.13308 D84 0.00282 -0.00000 0.00001 -0.00004 -0.00004 0.00278 D85 -3.06450 -0.00000 0.00006 -0.00033 -0.00026 -3.06476 D86 0.07843 -0.00000 0.00006 -0.00032 -0.00025 0.07818 D87 0.08307 -0.00000 0.00007 -0.00032 -0.00026 0.08281 D88 -3.05719 -0.00000 0.00007 -0.00031 -0.00025 -3.05744 D89 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D90 0.01124 -0.00000 0.00001 -0.00004 -0.00003 0.01121 D91 0.00458 -0.00000 0.00000 -0.00001 -0.00001 0.00458 D92 -3.13168 -0.00000 0.00001 -0.00005 -0.00004 -3.13172 D93 3.13673 -0.00000 -0.00000 0.00000 0.00000 3.13673 D94 -0.00379 -0.00000 -0.00000 -0.00001 -0.00001 -0.00380 D95 -0.00356 0.00000 -0.00000 0.00001 0.00001 -0.00354 D96 3.13911 -0.00000 -0.00000 0.00000 0.00000 3.13911 D97 -0.00234 0.00000 -0.00000 0.00000 -0.00000 -0.00234 D98 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D99 3.13401 0.00000 -0.00001 0.00004 0.00003 3.13404 D100 -0.00503 0.00000 -0.00000 0.00002 0.00002 -0.00501 D101 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 -0.00001 -0.00001 -3.14109 D103 3.13807 0.00000 -0.00000 0.00002 0.00001 3.13808 D104 -0.00203 0.00000 -0.00000 0.00001 0.00000 -0.00202 D105 0.00200 0.00000 0.00000 -0.00000 0.00000 0.00200 D106 -3.14073 0.00000 0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 0.00000 -0.00000 0.00001 0.00001 -3.14108 D108 -0.00063 0.00000 -0.00000 0.00001 0.00001 -0.00062 D109 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.14015 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D112 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000851 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-4.295204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649309 5.299980 7.297968 2 9 0 -1.111947 7.919040 3.843855 3 9 0 3.888074 9.620465 3.884634 4 8 0 3.115824 5.624261 4.903891 5 1 0 3.257096 5.387584 3.965597 6 7 0 5.254052 7.458872 0.949420 7 7 0 4.347772 6.054557 2.457118 8 7 0 4.950325 7.089361 3.081317 9 7 0 2.054772 7.542570 8.479414 10 7 0 -0.391159 9.414555 15.446000 11 6 0 4.553174 6.322066 1.180073 12 6 0 5.482185 7.915821 2.169074 13 6 0 4.939611 7.173828 4.533776 14 6 0 3.540224 6.926798 5.063339 15 6 0 2.419436 8.004961 4.927826 16 6 0 1.063725 7.508226 4.596264 17 6 0 0.116958 8.358487 4.155689 18 6 0 0.344905 9.789863 4.256553 19 6 0 1.632380 10.179318 4.202695 20 6 0 2.658104 9.343995 4.365641 21 6 0 3.076233 7.577509 6.296762 22 6 0 2.297382 6.917383 7.365228 23 6 0 1.011246 5.521781 8.873265 24 6 0 1.324775 6.764749 9.351579 25 6 0 0.953806 7.318424 10.667691 26 6 0 0.291872 6.537745 11.624981 27 6 0 -0.057231 7.071961 12.854898 28 6 0 0.257857 8.405325 13.143968 29 6 0 0.921961 9.194972 12.199157 30 6 0 1.265397 8.650018 10.970972 31 6 0 -0.101683 8.964294 14.419101 32 1 0 4.184372 5.675285 0.397241 33 1 0 6.010524 8.819294 2.437020 34 1 0 0.834944 6.457438 4.724266 35 1 0 -0.486995 10.425640 4.554501 36 1 0 3.703387 8.371746 6.689418 37 1 0 0.448311 4.732554 9.349588 38 1 0 0.048817 5.501847 11.415417 39 1 0 -0.569034 6.464332 13.592494 40 1 0 1.163628 10.226451 12.429796 41 1 0 1.779177 9.252178 10.231299 42 1 0 5.326240 8.148673 4.819802 43 1 0 5.585192 6.391794 4.942412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139544 0.000000 3 F 5.943864 5.281734 0.000000 4 O 2.826205 4.925823 4.195819 0.000000 5 H 3.700993 5.050903 4.280417 0.977941 0.000000 6 N 7.613084 7.008241 3.892796 4.855477 4.168380 7 N 5.593292 5.933622 3.868439 2.773003 1.977356 8 N 5.646126 6.166115 2.860102 2.972151 2.558323 9 N 2.566988 5.626566 5.365692 4.194056 5.144326 10 N 9.353270 11.720319 12.329616 11.738881 12.701414 11 C 6.848776 6.460623 4.316995 4.052126 3.211264 12 C 6.916583 6.803490 2.896575 4.281370 3.817132 13 C 4.688086 6.136178 2.741012 2.421640 2.518800 14 C 3.348980 4.910640 2.960775 1.379181 1.911642 15 C 3.677987 3.695002 2.419712 2.480576 2.911738 16 C 3.538144 2.338469 3.597904 2.802690 3.115403 17 C 4.645050 1.341850 3.985897 4.126621 4.326992 18 C 5.577699 2.406806 3.566661 5.044728 5.286357 19 C 5.778317 3.573367 2.345556 4.841572 5.065237 20 C 5.096103 4.063993 1.349307 3.786243 4.021444 21 C 2.868042 4.865619 3.263606 2.399340 3.203563 22 C 1.743708 5.002690 4.685241 2.898308 3.849523 23 C 1.714024 5.962362 7.068365 4.493961 5.398801 24 C 2.543263 6.132294 6.679304 4.928539 5.885511 25 C 3.989095 7.154916 7.740749 6.384819 7.345159 26 C 4.700822 8.026494 9.074624 7.347258 8.293466 27 C 6.077143 9.112018 10.125510 8.682318 9.635433 28 C 6.764246 9.413020 10.019497 9.154298 10.116555 29 C 6.302511 8.693437 8.837995 8.413318 9.366993 30 C 4.986091 7.548635 7.618162 7.027714 7.980327 31 C 8.197786 10.674690 11.283781 10.585244 11.547727 32 H 7.361212 6.705563 5.273912 4.631878 3.698077 33 H 7.418530 7.315684 2.691144 4.967190 4.657740 34 H 2.937149 2.588781 4.475637 2.434926 2.754448 35 H 6.193771 2.679296 4.498696 6.012955 6.304525 36 H 3.745039 5.611560 3.075748 3.328965 4.064923 37 H 2.444077 6.549901 8.098726 5.260702 6.107839 38 H 4.422184 8.032356 9.402957 7.198715 8.112086 39 H 6.774793 9.871520 11.138650 9.475005 10.415172 40 H 7.130334 9.177188 8.989417 9.034958 9.971956 41 H 4.923532 7.136897 6.698003 6.582528 7.508552 42 H 5.270311 6.515785 2.260317 3.356436 3.554523 43 H 4.715069 6.956362 3.797818 2.586187 2.717101 6 7 8 9 10 6 N 0.000000 7 N 2.250910 0.000000 8 N 2.184897 1.350374 0.000000 9 N 8.181883 6.613628 6.142400 0.000000 10 N 15.679411 14.228777 13.668334 7.617101 0.000000 11 C 1.355270 1.320832 2.088348 7.811020 15.411898 12 C 1.322272 2.198673 1.340932 7.190749 14.595175 13 C 3.609395 2.432190 1.454952 4.901666 12.349680 14 C 4.488277 2.864493 2.437872 3.775622 11.377362 15 C 4.915381 3.691470 3.263942 3.600078 10.978087 16 C 5.555245 4.180199 4.192394 4.007768 11.111595 17 C 6.122026 5.108133 5.111398 4.807852 11.350973 18 C 6.361633 5.763109 5.466607 5.080012 11.219910 19 C 5.576839 5.237752 4.670555 5.041942 11.449519 20 C 4.686491 4.161470 3.462245 4.531255 11.492490 21 C 5.775036 4.321928 3.753611 2.410098 9.955205 22 C 7.085033 5.388702 5.041783 1.300435 8.874852 23 C 9.194620 7.251427 7.177765 2.308170 7.766677 24 C 9.301467 7.561512 7.250253 1.377887 6.863518 25 C 10.628106 8.973844 8.577745 2.459862 5.388407 26 C 11.808442 10.036608 9.746776 3.743271 4.831435 27 C 13.042233 11.338121 10.981749 4.881280 3.508997 28 C 13.212295 11.681707 11.180696 5.072604 2.595981 29 C 12.179393 10.793780 10.188048 4.224947 3.509201 30 C 10.851714 9.419297 8.846525 2.838558 4.832657 31 C 14.573349 13.090196 12.553227 6.476996 1.158039 32 H 2.151813 2.100867 3.128987 8.564081 16.167337 33 H 2.153126 3.226285 2.128805 7.334066 14.511011 34 H 5.897529 4.200266 4.476044 4.094707 11.189435 35 H 7.399861 6.846923 6.547174 5.493416 10.938749 36 H 6.015437 4.867952 4.027128 2.570905 9.722679 37 H 10.054391 8.028675 8.069317 3.351732 7.732535 38 H 11.851646 9.951765 9.798071 4.099819 5.634577 39 H 13.955098 12.179470 11.888600 5.847267 3.488687 40 H 12.497603 11.269329 10.562882 4.858278 3.489129 41 H 10.071940 8.789786 8.115183 2.463293 5.650649 42 H 3.932034 3.305298 2.070213 4.945971 12.132898 43 H 4.146359 2.796716 2.086463 5.128210 12.457095 11 12 13 14 15 11 C 0.000000 12 C 2.093141 0.000000 13 C 3.481689 2.537076 0.000000 14 C 4.058512 3.623002 1.516490 0.000000 15 C 4.629322 4.122996 2.682786 1.561078 0.000000 16 C 5.025295 5.057684 3.890786 2.586361 1.481428 17 C 5.716757 5.738315 4.980397 3.819989 2.454095 18 C 6.260980 5.853311 5.294508 4.365560 2.817830 19 C 5.704881 4.907141 4.481111 3.867747 2.423448 20 C 4.782383 3.852275 3.153278 2.666038 1.471743 21 C 5.471563 4.789663 2.596778 1.469710 1.577366 22 C 6.610532 6.175748 3.881270 2.615997 2.671825 23 C 8.507109 8.406360 6.082144 4.783863 4.869873 24 C 8.797274 8.378389 6.037020 4.829439 4.722922 25 C 10.196229 9.648295 7.316588 6.184796 5.963678 26 C 11.282788 10.874401 8.502427 7.332005 7.178518 27 C 12.574567 12.065823 9.706693 8.583191 8.357203 28 C 12.881168 12.164765 9.877794 8.846273 8.505157 29 C 11.952385 11.092088 8.887328 7.932201 7.518697 30 C 10.587282 9.787428 7.557544 6.560828 6.186074 31 C 14.280088 13.503408 11.240109 10.244275 9.867150 32 H 1.080355 3.137470 4.463960 4.873775 5.391530 33 H 3.152766 1.080370 2.872420 4.072035 4.445579 34 H 5.138566 5.500249 4.171066 2.766552 2.224157 35 H 7.323209 6.900766 6.326355 5.359040 3.800842 36 H 5.939378 4.879088 2.758632 2.181429 2.210491 37 H 9.279947 9.329140 7.023079 5.722462 5.843454 38 H 11.212683 10.992889 8.606531 7.387105 7.346717 39 H 13.428531 13.008404 10.625861 9.478732 9.294135 40 H 12.381014 11.369756 9.269503 8.414310 7.924117 41 H 9.909859 8.972045 6.838834 5.934349 5.485645 42 H 4.145087 2.665501 1.087021 2.177646 2.912359 43 H 3.901938 3.166176 1.093314 2.117249 3.553102 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416190 1.452918 0.000000 19 C 2.759166 2.369418 1.346168 0.000000 20 C 2.442391 2.733630 2.358303 1.332827 0.000000 21 C 2.635656 3.735162 4.064126 3.638577 2.650383 22 C 3.088391 4.139102 4.661241 4.591738 3.875059 23 C 4.716084 5.576932 6.322544 6.625155 6.135155 24 C 4.820158 5.567414 6.005893 6.185863 5.769735 25 C 6.075388 6.647422 6.897932 7.102208 6.835452 26 C 7.137257 7.689995 8.054366 8.375460 8.134623 27 C 8.345772 8.795552 9.026641 9.347250 9.197971 28 C 8.632349 8.989506 8.995036 9.218608 9.148842 29 C 7.789042 8.126814 7.985727 8.088079 8.024984 30 C 6.479294 6.917513 6.872406 6.948597 6.786135 31 C 9.998321 10.283600 10.205801 10.433513 10.432289 32 H 5.543456 6.153809 6.823896 6.424987 5.615792 33 H 5.554462 6.156321 6.029258 4.912781 3.903026 34 H 1.082996 2.110159 3.400581 3.841917 3.432890 35 H 3.304207 2.190190 1.088597 2.162451 3.331258 36 H 3.477754 4.391177 4.382840 3.706774 2.727237 37 H 5.538698 6.343010 7.178166 7.586815 7.140609 38 H 7.180281 7.801839 8.350095 8.741268 8.442145 39 H 9.202596 9.649440 9.952599 10.335166 10.190274 40 H 8.292342 8.546675 8.225741 8.240579 8.248805 41 H 5.941957 6.361972 6.167968 6.101246 5.931853 42 H 4.316153 5.255634 5.274889 4.260157 2.958717 43 H 4.670107 5.864162 6.283143 5.524241 4.197141 21 22 23 24 25 21 C 0.000000 22 C 1.477834 0.000000 23 C 3.889544 2.424052 0.000000 24 C 3.613874 2.216947 1.368230 0.000000 25 C 4.865886 3.587798 2.539920 1.475238 0.000000 26 C 6.101122 4.723525 3.020202 2.507344 1.401435 27 C 7.285831 5.975331 4.404328 3.778567 2.422151 28 C 7.450688 6.306146 5.207814 4.267555 2.792426 29 C 6.488092 5.517795 4.955992 3.765229 2.422361 30 C 5.126172 4.131393 3.775028 2.486001 1.400789 31 C 8.831461 7.726738 6.621616 5.705485 4.230368 32 H 6.296887 7.325051 9.051810 9.462790 10.891217 33 H 5.004968 6.456928 8.791565 8.601658 9.775835 34 H 2.958155 3.053678 4.256845 4.663303 6.006641 35 H 4.883024 5.287798 6.704049 6.300523 7.007267 36 H 1.085501 2.132777 4.487662 3.915014 4.949378 37 H 4.931479 3.482848 1.080120 2.213145 2.946124 38 H 6.298750 4.843947 2.718309 2.735401 2.162880 39 H 8.231332 6.870258 5.065255 4.654259 3.406315 40 H 6.949033 6.155094 5.899665 4.635167 3.406708 41 H 4.468495 3.732850 4.043493 2.677255 2.147342 42 H 2.751395 4.143579 6.476905 6.201933 7.348830 43 H 3.087889 4.117763 6.093399 6.142556 7.422075 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407558 1.400251 0.000000 29 C 2.790618 2.428166 1.399016 0.000000 30 C 2.416025 2.790841 2.407680 1.386853 0.000000 31 C 3.721577 2.455530 1.437943 2.455445 3.722535 32 H 11.914593 13.233863 13.614319 12.740359 11.365441 33 H 11.060157 12.182078 12.161550 11.015168 9.765921 34 H 6.922517 8.202487 8.661332 7.960883 6.634307 35 H 8.106420 8.962614 8.855248 7.870226 6.884388 36 H 6.273896 7.337904 7.316694 6.226656 4.934869 37 H 2.908711 4.244479 5.284207 5.315784 4.317759 38 H 1.084471 2.132747 3.385523 3.875023 3.404200 39 H 2.148874 1.084067 2.156937 3.408937 3.874885 40 H 3.874821 3.409108 2.155681 1.084226 2.150271 41 H 3.394491 3.874147 3.393408 2.147221 1.083366 42 H 8.616868 9.731590 9.749160 8.657210 7.387739 43 H 8.526269 9.742023 9.985005 9.069944 7.752660 31 32 33 34 35 31 C 0.000000 32 H 15.026656 0.000000 33 H 13.451779 4.168972 0.000000 34 H 10.057406 5.527529 6.131597 0.000000 35 H 9.979695 7.853048 7.020102 4.186044 0.000000 36 H 8.635836 6.862488 4.858608 3.969176 5.131828 37 H 6.626468 9.746353 9.768482 4.951597 7.501925 38 H 4.586208 11.770009 11.276481 6.804605 8.461855 39 H 2.674229 14.047497 13.163625 8.978679 9.868333 40 H 2.674207 13.214401 11.195002 8.584211 8.048882 41 H 4.599804 10.737217 8.879328 6.247364 6.224033 42 H 11.057763 5.194281 2.568195 4.800119 6.248894 43 H 11.347508 4.809809 3.514350 4.755707 7.300264 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.627765 2.240326 0.000000 39 H 8.339320 4.694284 2.459224 0.000000 40 H 6.545398 6.338948 4.959198 4.302036 0.000000 41 H 4.125853 4.793289 4.296657 4.958206 2.482237 42 H 2.485735 7.482180 8.852063 10.702868 8.919446 43 H 3.242442 6.968774 8.564067 10.616199 9.503460 41 42 43 41 H 0.000000 42 H 6.563816 0.000000 43 H 7.116170 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278219 0.0637801 0.0619112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4455774824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000226 -0.000160 0.000105 Rot= 1.000000 0.000003 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1788 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 -0.000000185 0.000000162 2 9 -0.000001544 0.000000657 -0.000001583 3 9 -0.000000484 0.000002585 0.000000989 4 8 0.000001472 0.000002177 -0.000002872 5 1 0.000000052 0.000000100 0.000000088 6 7 -0.000001478 -0.000000576 -0.000001089 7 7 0.000002555 0.000005154 -0.000002790 8 7 0.000001752 0.000001102 0.000005260 9 7 -0.000000123 0.000000259 0.000001937 10 7 -0.000000467 -0.000004166 0.000000820 11 6 -0.000000761 -0.000000330 -0.000004763 12 6 0.000000688 0.000002499 0.000002678 13 6 -0.000000624 0.000001512 0.000001961 14 6 0.000001879 0.000003131 -0.000000726 15 6 -0.000001729 -0.000001113 -0.000000544 16 6 0.000000929 0.000001338 0.000001551 17 6 0.000001495 0.000002635 0.000002436 18 6 -0.000000827 0.000002047 0.000000316 19 6 0.000000138 0.000000703 0.000000292 20 6 0.000001184 0.000000900 0.000002115 21 6 0.000000296 0.000000997 -0.000002215 22 6 -0.000000980 -0.000001908 -0.000001061 23 6 -0.000000617 -0.000002048 -0.000000576 24 6 -0.000000401 -0.000000046 -0.000001545 25 6 -0.000000315 -0.000001140 0.000000279 26 6 -0.000001474 -0.000002663 -0.000001062 27 6 -0.000000665 -0.000004389 -0.000000148 28 6 -0.000000489 -0.000003691 -0.000000351 29 6 0.000000229 -0.000000718 -0.000000081 30 6 0.000000906 -0.000003045 -0.000000707 31 6 -0.000001251 -0.000000738 0.000002717 32 1 0.000000023 0.000003066 -0.000001153 33 1 0.000000738 0.000002379 0.000001392 34 1 0.000000199 0.000001093 -0.000000708 35 1 0.000000630 0.000000969 0.000000951 36 1 0.000000725 0.000000082 -0.000000076 37 1 -0.000000234 -0.000000956 -0.000001391 38 1 -0.000000170 -0.000001842 -0.000000999 39 1 -0.000000505 -0.000003156 -0.000000757 40 1 -0.000000263 -0.000001939 0.000000942 41 1 -0.000000586 -0.000001180 0.000000682 42 1 0.000000101 -0.000000007 0.000000529 43 1 0.000000345 0.000000452 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005260 RMS 0.000001664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004938 RMS 0.000000948 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= 3.22D-10 DEPred=-4.30D-11 R=-7.51D+00 Trust test=-7.51D+00 RLast= 5.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00031 0.00040 0.00196 0.00271 0.00336 Eigenvalues --- 0.00829 0.00965 0.01266 0.01379 0.01654 Eigenvalues --- 0.01697 0.01818 0.01838 0.01916 0.01950 Eigenvalues --- 0.02022 0.02082 0.02096 0.02118 0.02132 Eigenvalues --- 0.02160 0.02199 0.02205 0.02245 0.02307 Eigenvalues --- 0.02357 0.02444 0.02616 0.02637 0.03001 Eigenvalues --- 0.03203 0.03469 0.03658 0.04371 0.05198 Eigenvalues --- 0.05404 0.05607 0.06186 0.06487 0.06986 Eigenvalues --- 0.07075 0.07794 0.08642 0.09331 0.10709 Eigenvalues --- 0.11874 0.12812 0.13708 0.13884 0.14663 Eigenvalues --- 0.14882 0.15216 0.15630 0.15748 0.15893 Eigenvalues --- 0.15971 0.16770 0.17573 0.18219 0.19699 Eigenvalues --- 0.20668 0.21555 0.22088 0.22463 0.22546 Eigenvalues --- 0.23306 0.23457 0.23731 0.24204 0.24241 Eigenvalues --- 0.24823 0.25669 0.26980 0.27474 0.27947 Eigenvalues --- 0.28892 0.29169 0.30148 0.30661 0.31450 Eigenvalues --- 0.32279 0.33162 0.34100 0.34242 0.34518 Eigenvalues --- 0.34771 0.35071 0.35087 0.35372 0.35400 Eigenvalues --- 0.35472 0.35551 0.35775 0.35882 0.36042 Eigenvalues --- 0.36221 0.36818 0.37674 0.39602 0.39890 Eigenvalues --- 0.42511 0.43112 0.44052 0.45541 0.45826 Eigenvalues --- 0.46038 0.47369 0.47891 0.48372 0.49373 Eigenvalues --- 0.50317 0.50763 0.51088 0.52007 0.52772 Eigenvalues --- 0.53311 0.55751 0.56518 0.59572 0.60557 Eigenvalues --- 0.62044 0.67107 1.29068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.69228972D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82296 0.17704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035073 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00001 0.00001 2.53574 R4 2.54982 -0.00000 0.00000 -0.00001 -0.00001 2.54981 R5 1.84804 -0.00000 -0.00000 -0.00001 -0.00002 1.84803 R6 2.60627 -0.00000 -0.00000 -0.00001 -0.00001 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49873 0.00000 0.00000 0.00001 0.00001 2.49874 R9 2.55184 0.00000 0.00000 -0.00001 -0.00000 2.55183 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 -0.00000 0.00000 -0.00001 -0.00001 2.53399 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00002 0.00002 2.45748 R14 2.60383 0.00000 -0.00000 -0.00001 -0.00001 2.60382 R15 2.18838 -0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86575 -0.00000 -0.00000 -0.00002 -0.00002 2.86573 R19 2.05417 -0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 0.00000 0.00000 0.00000 0.00000 2.95001 R22 2.77735 0.00000 -0.00000 0.00003 0.00002 2.77737 R23 2.79949 -0.00000 -0.00000 0.00003 0.00003 2.79952 R24 2.78119 0.00000 -0.00000 0.00003 0.00003 2.78122 R25 2.98079 -0.00000 -0.00000 -0.00003 -0.00003 2.98076 R26 2.54477 0.00000 0.00000 -0.00001 -0.00001 2.54476 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00002 0.00002 2.74564 R29 2.54389 -0.00000 -0.00000 -0.00001 -0.00001 2.54388 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 -0.00001 -0.00001 2.51866 R32 2.79270 0.00000 0.00000 0.00001 0.00001 2.79271 R33 2.05130 0.00000 0.00000 0.00001 0.00001 2.05131 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00001 0.00001 2.78780 R37 2.64833 0.00000 0.00000 0.00001 0.00001 2.64834 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00002 -0.00002 2.64374 R44 2.71732 0.00000 0.00000 -0.00002 -0.00002 2.71730 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00001 -0.00001 2.04888 R47 2.04727 -0.00000 0.00000 0.00001 0.00001 2.04727 A1 1.55367 0.00000 0.00000 -0.00000 -0.00000 1.55367 A2 1.87029 0.00000 0.00000 0.00001 0.00002 1.87031 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79500 0.00000 0.00000 -0.00001 -0.00001 1.79499 A5 1.91221 -0.00000 -0.00000 0.00001 0.00001 1.91222 A6 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 A7 2.27349 0.00000 0.00000 -0.00002 -0.00002 2.27347 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99858 -0.00000 -0.00000 0.00000 0.00000 1.99858 A10 2.15963 0.00000 0.00000 -0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92419 A13 2.21697 0.00000 0.00000 0.00001 0.00001 2.21698 A14 2.14202 -0.00000 -0.00000 -0.00001 -0.00001 2.14201 A15 1.92404 0.00000 0.00000 0.00002 0.00002 1.92406 A16 1.88822 0.00000 0.00000 -0.00001 -0.00001 1.88822 A17 1.90418 -0.00000 -0.00000 -0.00002 -0.00002 1.90416 A18 1.96320 0.00000 0.00000 0.00000 0.00001 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97951 -0.00000 -0.00000 0.00000 0.00000 1.97951 A22 2.00568 -0.00000 -0.00000 0.00003 0.00003 2.00571 A23 2.00206 0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11730 0.00000 0.00000 0.00004 0.00004 2.11734 A25 2.10861 0.00000 -0.00000 -0.00007 -0.00007 2.10855 A26 2.03183 0.00000 0.00000 0.00001 0.00001 2.03184 A27 2.14731 0.00000 -0.00000 -0.00001 -0.00001 2.14730 A28 1.94764 -0.00000 0.00000 -0.00001 -0.00001 1.94763 A29 2.07650 -0.00000 -0.00000 -0.00001 -0.00001 2.07650 A30 2.10661 0.00000 0.00000 0.00001 0.00001 2.10662 A31 2.10008 0.00000 0.00000 0.00002 0.00002 2.10009 A32 2.08542 -0.00000 -0.00000 -0.00001 -0.00001 2.08541 A33 2.09759 -0.00000 -0.00000 -0.00001 -0.00001 2.09759 A34 2.10963 -0.00000 -0.00000 -0.00001 -0.00001 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08176 0.00000 0.00000 0.00002 0.00002 2.08178 A37 2.01782 -0.00000 -0.00000 -0.00006 -0.00006 2.01777 A38 2.06517 0.00000 0.00000 0.00002 0.00002 2.06519 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15295 0.00000 0.00000 0.00010 0.00010 2.15305 A41 2.06056 0.00000 0.00000 0.00003 0.00003 2.06059 A42 2.12883 -0.00000 -0.00000 0.00001 0.00001 2.12885 A43 2.08532 -0.00000 0.00000 -0.00005 -0.00005 2.08527 A44 2.18385 0.00000 0.00000 -0.00003 -0.00003 2.18382 A45 2.03211 -0.00000 -0.00000 -0.00001 -0.00001 2.03210 A46 2.12829 -0.00000 -0.00000 0.00010 0.00010 2.12839 A47 1.93502 0.00000 0.00000 -0.00001 -0.00000 1.93501 A48 1.94958 0.00000 0.00000 -0.00002 -0.00002 1.94956 A49 1.99286 -0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19237 0.00000 0.00000 0.00001 0.00001 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00001 -0.00001 2.09788 A52 1.93215 -0.00000 -0.00000 0.00000 0.00000 1.93216 A53 2.09990 0.00000 0.00000 -0.00002 -0.00002 2.09988 A54 2.25113 0.00000 -0.00000 0.00002 0.00002 2.25115 A55 1.99648 0.00000 0.00000 0.00000 0.00000 1.99649 A56 2.07837 -0.00000 0.00000 -0.00002 -0.00002 2.07835 A57 2.20832 -0.00000 -0.00000 0.00001 0.00001 2.20833 A58 2.11659 0.00000 -0.00000 0.00001 0.00001 2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00001 -0.00001 2.10129 A63 2.07525 0.00000 0.00000 0.00001 0.00001 2.07526 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00001 -0.00001 2.10224 A66 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A67 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 -0.00001 -0.00001 2.09226 A70 2.08729 -0.00000 -0.00000 0.00000 0.00000 2.08730 A71 2.09338 0.00000 0.00000 0.00001 0.00001 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00001 -0.00001 2.10250 A73 2.10620 0.00000 -0.00000 -0.00000 -0.00000 2.10619 A74 2.07834 0.00000 0.00000 -0.00000 -0.00000 2.07834 A75 2.09864 -0.00000 -0.00000 0.00000 0.00000 2.09865 A76 3.14170 -0.00000 -0.00000 0.00006 0.00006 3.14176 A77 3.14163 0.00000 0.00000 -0.00003 -0.00003 3.14160 D1 0.00857 0.00000 0.00000 -0.00005 -0.00005 0.00852 D2 3.13761 -0.00000 -0.00000 -0.00005 -0.00005 3.13756 D3 -0.00895 -0.00000 -0.00000 0.00005 0.00005 -0.00890 D4 3.13217 0.00000 -0.00000 0.00001 0.00001 3.13217 D5 -0.89831 -0.00000 0.00001 0.00015 0.00015 -0.89815 D6 1.64388 0.00000 0.00001 0.00027 0.00028 1.64417 D7 2.86342 -0.00000 0.00001 0.00026 0.00027 2.86369 D8 -0.00672 -0.00000 -0.00000 -0.00002 -0.00002 -0.00674 D9 3.13459 -0.00000 -0.00000 -0.00001 -0.00001 3.13458 D10 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00548 D11 -3.13144 0.00000 -0.00000 0.00002 0.00002 -3.13142 D12 -0.00132 -0.00000 0.00000 -0.00003 -0.00003 -0.00135 D13 3.13374 -0.00000 -0.00001 0.00001 0.00001 3.13375 D14 0.00507 0.00000 -0.00000 0.00003 0.00003 0.00511 D15 -3.13624 0.00000 0.00000 0.00002 0.00003 -3.13622 D16 -0.00280 0.00000 -0.00000 0.00003 0.00002 -0.00278 D17 3.13436 0.00000 -0.00000 0.00000 0.00000 3.13436 D18 -3.13699 0.00000 0.00001 -0.00003 -0.00002 -3.13702 D19 0.00017 0.00000 0.00001 -0.00005 -0.00004 0.00013 D20 -0.82723 0.00000 -0.00000 -0.00007 -0.00007 -0.82730 D21 -2.98056 0.00000 -0.00000 -0.00008 -0.00008 -2.98065 D22 1.22566 0.00000 -0.00000 -0.00006 -0.00007 1.22559 D23 2.30629 0.00000 -0.00001 -0.00001 -0.00002 2.30628 D24 0.15296 -0.00000 -0.00001 -0.00002 -0.00003 0.15293 D25 -1.92400 0.00000 -0.00001 -0.00000 -0.00002 -1.92402 D26 -0.00562 -0.00000 -0.00000 0.00004 0.00004 -0.00558 D27 -3.13540 -0.00000 0.00000 0.00003 0.00003 -3.13537 D28 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D29 -3.13789 -0.00000 -0.00000 -0.00007 -0.00007 -3.13797 D30 1.20811 -0.00000 -0.00000 -0.00005 -0.00006 1.20805 D31 -1.29140 -0.00000 -0.00001 -0.00018 -0.00019 -1.29159 D32 -2.59550 -0.00000 -0.00001 -0.00015 -0.00016 -2.59566 D33 -2.96604 0.00000 -0.00000 -0.00005 -0.00005 -2.96609 D34 0.81764 0.00000 -0.00001 -0.00018 -0.00018 0.81745 D35 -0.48647 -0.00000 -0.00001 -0.00014 -0.00015 -0.48661 D36 -0.86380 0.00000 -0.00000 -0.00004 -0.00005 -0.86384 D37 2.91988 0.00000 -0.00000 -0.00017 -0.00018 2.91970 D38 1.61577 -0.00000 -0.00001 -0.00014 -0.00014 1.61563 D39 -0.03984 0.00000 0.00000 -0.00001 -0.00001 -0.03986 D40 -2.56007 0.00000 0.00000 -0.00000 0.00000 -2.56007 D41 2.45080 0.00000 0.00001 0.00011 0.00011 2.45092 D42 -0.06942 -0.00000 0.00000 0.00012 0.00013 -0.06929 D43 0.07408 -0.00000 -0.00000 0.00010 0.00010 0.07418 D44 2.66964 -0.00000 -0.00000 -0.00003 -0.00003 2.66961 D45 -2.39758 0.00000 0.00000 0.00020 0.00020 -2.39738 D46 0.19798 0.00000 0.00000 0.00006 0.00006 0.19805 D47 -2.86957 -0.00000 0.00000 0.00000 0.00001 -2.86956 D48 0.28714 -0.00000 -0.00000 -0.00005 -0.00005 0.28709 D49 -0.28056 0.00000 0.00000 -0.00001 -0.00001 -0.28056 D50 2.87615 0.00000 -0.00000 -0.00006 -0.00006 2.87609 D51 2.30012 -0.00000 0.00000 -0.00002 -0.00001 2.30011 D52 -0.82635 -0.00000 -0.00000 -0.00007 -0.00007 -0.82642 D53 0.06116 0.00000 0.00000 0.00005 0.00005 0.06121 D54 3.06602 -0.00000 -0.00000 -0.00003 -0.00003 3.06599 D55 -2.48519 -0.00000 -0.00000 0.00005 0.00005 -2.48513 D56 0.51968 -0.00000 -0.00000 -0.00002 -0.00002 0.51965 D57 1.22830 0.00000 -0.00000 0.00007 0.00007 1.22837 D58 -2.05002 -0.00000 -0.00000 -0.00001 -0.00001 -2.05003 D59 -0.20681 -0.00000 0.00000 0.00009 0.00009 -0.20672 D60 -2.55869 0.00000 -0.00000 0.00001 0.00001 -2.55867 D61 2.32187 -0.00000 0.00000 0.00007 0.00007 2.32195 D62 -0.03001 -0.00000 -0.00000 0.00000 0.00000 -0.03001 D63 3.13390 -0.00000 -0.00000 -0.00003 -0.00004 3.13387 D64 -0.21012 -0.00000 0.00000 0.00002 0.00002 -0.21009 D65 -0.02291 -0.00000 -0.00000 0.00002 0.00001 -0.02290 D66 2.91625 0.00000 0.00000 0.00007 0.00008 2.91633 D67 -2.83404 0.00000 0.00000 0.00000 0.00001 -2.83404 D68 0.50736 0.00000 0.00000 0.00014 0.00015 0.50751 D69 0.50586 -0.00000 -0.00000 -0.00005 -0.00005 0.50580 D70 -2.43593 -0.00000 -0.00000 0.00009 0.00009 -2.43584 D71 -0.27010 0.00000 -0.00000 0.00004 0.00004 -0.27007 D72 2.65668 0.00000 -0.00000 -0.00011 -0.00011 2.65656 D73 2.74735 0.00000 0.00000 -0.00008 -0.00008 2.74727 D74 -0.25197 0.00000 0.00000 -0.00000 0.00000 -0.25197 D75 -0.11183 -0.00000 0.00000 -0.00018 -0.00018 -0.11201 D76 3.01651 -0.00000 -0.00000 -0.00017 -0.00018 3.01634 D77 1.20781 0.00000 0.00000 -0.00013 -0.00013 1.20767 D78 -1.94704 0.00000 0.00000 -0.00013 -0.00013 -1.94717 D79 -2.72925 0.00000 0.00000 -0.00006 -0.00005 -2.72931 D80 0.39909 0.00000 0.00000 -0.00005 -0.00005 0.39904 D81 0.00799 -0.00000 0.00000 -0.00004 -0.00004 0.00795 D82 -3.13934 0.00000 0.00000 0.00004 0.00004 -3.13930 D83 -3.13308 -0.00000 0.00001 0.00000 0.00001 -3.13307 D84 0.00278 0.00000 0.00001 0.00008 0.00009 0.00287 D85 -3.06476 0.00000 0.00005 -0.00002 0.00002 -3.06473 D86 0.07818 0.00000 0.00004 -0.00006 -0.00002 0.07816 D87 0.08281 -0.00000 0.00005 -0.00010 -0.00006 0.08275 D88 -3.05744 -0.00000 0.00004 -0.00015 -0.00010 -3.05754 D89 -3.13568 -0.00000 -0.00000 -0.00008 -0.00008 -3.13576 D90 0.01121 -0.00000 0.00000 -0.00009 -0.00008 0.01113 D91 0.00458 -0.00000 0.00000 -0.00004 -0.00004 0.00454 D92 -3.13172 0.00000 0.00001 -0.00005 -0.00004 -3.13176 D93 3.13673 0.00000 -0.00000 0.00006 0.00006 3.13679 D94 -0.00380 0.00000 0.00000 0.00006 0.00006 -0.00374 D95 -0.00354 -0.00000 -0.00000 0.00002 0.00002 -0.00353 D96 3.13911 0.00000 -0.00000 0.00002 0.00002 3.13912 D97 -0.00234 0.00000 0.00000 0.00003 0.00003 -0.00231 D98 -3.14139 0.00000 0.00000 0.00000 0.00001 -3.14138 D99 3.13404 -0.00000 -0.00001 0.00004 0.00003 3.13407 D100 -0.00501 -0.00000 -0.00000 0.00001 0.00001 -0.00501 D101 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 -0.00000 0.00000 0.00001 0.00001 -3.14108 D103 3.13808 -0.00000 -0.00000 0.00003 0.00003 3.13811 D104 -0.00202 0.00000 -0.00000 0.00003 0.00003 -0.00199 D105 0.00200 -0.00000 -0.00000 -0.00003 -0.00003 0.00197 D106 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D107 -3.14108 -0.00000 -0.00000 -0.00003 -0.00003 -3.14111 D108 -0.00062 -0.00000 -0.00000 -0.00001 -0.00001 -0.00063 D109 0.00030 0.00000 0.00000 0.00002 0.00002 0.00031 D110 3.14082 -0.00000 -0.00000 0.00002 0.00002 3.14083 D111 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14016 D112 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001681 0.000006 NO RMS Displacement 0.000351 0.000004 NO Predicted change in Energy=-5.741936D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648961 5.300117 7.297830 2 9 0 -1.112140 7.919096 3.843392 3 9 0 3.887857 9.620580 3.884432 4 8 0 3.115617 5.624383 4.903856 5 1 0 3.257196 5.387573 3.965650 6 7 0 5.254677 7.458563 0.949652 7 7 0 4.348171 6.054352 2.457316 8 7 0 4.950468 7.089298 3.081518 9 7 0 2.054471 7.542674 8.479339 10 7 0 -0.390352 9.414325 15.446351 11 6 0 4.553835 6.321729 1.180282 12 6 0 5.482485 7.915685 2.169306 13 6 0 4.939433 7.173954 4.533962 14 6 0 3.539960 6.926937 5.063277 15 6 0 2.419175 8.005092 4.927654 16 6 0 1.063470 7.508351 4.596005 17 6 0 0.116729 8.358583 4.155336 18 6 0 0.344644 9.789979 4.256127 19 6 0 1.632137 10.179377 4.202373 20 6 0 2.657888 9.344118 4.365427 21 6 0 3.075846 7.577693 6.296646 22 6 0 2.297037 6.917516 7.365116 23 6 0 1.011034 5.521843 8.873194 24 6 0 1.324552 6.764809 9.351519 25 6 0 0.953729 7.318427 10.667703 26 6 0 0.291902 6.537707 11.625040 27 6 0 -0.056972 7.071847 12.855057 28 6 0 0.258208 8.405174 13.144165 29 6 0 0.922164 9.194869 12.199301 30 6 0 1.265400 8.649992 10.971025 31 6 0 -0.101083 8.964059 14.419394 32 1 0 4.185261 5.674823 0.397444 33 1 0 6.010672 8.819239 2.437277 34 1 0 0.834699 6.457557 4.723980 35 1 0 -0.487245 10.425769 4.554071 36 1 0 3.702967 8.371951 6.689327 37 1 0 0.448150 4.732580 9.349512 38 1 0 0.048757 5.501843 11.415425 39 1 0 -0.568684 6.464181 13.592682 40 1 0 1.163901 10.226322 12.429968 41 1 0 1.779085 9.252189 10.231312 42 1 0 5.325973 8.148849 4.819938 43 1 0 5.584965 6.391995 4.942820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139637 0.000000 3 F 5.943934 5.281733 0.000000 4 O 2.826188 4.925872 4.195852 0.000000 5 H 3.701012 5.051202 4.280499 0.977933 0.000000 6 N 7.613110 7.008721 3.893000 4.855463 4.168354 7 N 5.593316 5.934093 3.868660 2.773017 1.977345 8 N 5.646097 6.166379 2.860280 2.972133 2.558267 9 N 2.566995 5.626822 5.365834 4.194037 5.144355 10 N 9.353283 11.721150 12.329785 11.738811 12.701410 11 C 6.848823 6.461192 4.317218 4.052131 3.211261 12 C 6.916565 6.803796 2.896749 4.281342 3.817082 13 C 4.688011 6.136258 2.741109 2.421632 2.518741 14 C 3.348978 4.910655 2.960814 1.379177 1.911643 15 C 3.678024 3.695024 2.419740 2.480600 2.911896 16 C 3.538214 2.338465 3.597917 2.802751 3.115682 17 C 4.645129 1.341855 3.985905 4.126677 4.327287 18 C 5.577819 2.406818 3.566681 5.044803 5.286635 19 C 5.778349 3.573345 2.345553 4.841566 5.065396 20 C 5.096163 4.064027 1.349301 3.786272 4.021597 21 C 2.868052 4.865617 3.263668 2.399347 3.203600 22 C 1.743706 5.002818 4.685342 2.898286 3.849545 23 C 1.714026 5.962684 7.068487 4.493932 5.398820 24 C 2.543266 6.132643 6.679446 4.928508 5.885531 25 C 3.989106 7.155406 7.740916 6.384784 7.345179 26 C 4.700849 8.027055 9.074801 7.347233 8.293492 27 C 6.077171 9.112701 10.125701 8.682284 9.635457 28 C 6.764259 9.413740 10.019691 9.154248 10.116569 29 C 6.302519 8.694091 8.838191 8.413271 9.367010 30 C 4.986095 7.549176 7.618341 7.027670 7.980344 31 C 8.197793 10.675486 11.283975 10.585181 11.547729 32 H 7.361288 6.706249 5.274138 4.631893 3.698096 33 H 7.418472 7.315864 2.691235 4.967139 4.657670 34 H 2.937243 2.588766 4.475637 2.434979 2.754709 35 H 6.193860 2.679360 4.498696 6.013008 6.304799 36 H 3.745048 5.611566 3.075824 3.328966 4.064927 37 H 2.444063 6.550248 8.098841 5.260661 6.107841 38 H 4.422209 8.032837 9.403113 7.198692 8.112107 39 H 6.774817 9.872222 11.138839 9.474968 10.415189 40 H 7.130331 9.177851 8.989608 9.034899 9.971963 41 H 4.923528 7.137356 6.698173 6.582483 7.508567 42 H 5.270260 6.515805 2.260385 3.356433 3.554474 43 H 4.714913 6.956435 3.797910 2.586199 2.717026 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184892 1.350372 0.000000 9 N 8.181967 6.613692 6.142379 0.000000 10 N 15.679466 14.228776 13.668183 7.617053 0.000000 11 C 1.355272 1.320834 2.088343 7.811130 15.412004 12 C 1.322276 2.198677 1.340928 7.190753 14.595070 13 C 3.609385 2.432192 1.454951 4.901527 12.349337 14 C 4.488294 2.864549 2.437880 3.775618 11.377289 15 C 4.915615 3.691746 3.264099 3.600181 10.978268 16 C 5.555590 4.180593 4.192616 4.007935 11.111991 17 C 6.122496 5.108606 5.111674 4.808072 11.351597 18 C 6.362131 5.763580 5.466901 5.080296 11.220626 19 C 5.577260 5.238120 4.670785 5.042123 11.450013 20 C 4.686806 4.161791 3.462450 4.531400 11.492762 21 C 5.775106 4.322018 3.753637 2.410100 9.955142 22 C 7.085093 5.388757 5.041767 1.300444 8.874823 23 C 9.194667 7.251451 7.177713 2.308168 7.766704 24 C 9.301535 7.561551 7.250205 1.377880 6.863513 25 C 10.628184 8.973883 8.577681 2.459848 5.388397 26 C 11.808514 10.036638 9.746705 3.743266 4.831441 27 C 13.042309 11.338148 10.981658 4.881268 3.509010 28 C 13.212377 11.681734 11.180594 5.072580 2.595974 29 C 12.179493 10.793825 10.187965 4.224925 3.509158 30 C 10.851809 9.419345 8.846458 2.838536 4.832625 31 C 14.573422 13.090209 12.553101 6.476960 1.158040 32 H 2.151815 2.100870 3.128983 8.564237 16.167551 33 H 2.153137 3.226285 2.128797 7.334007 14.510798 34 H 5.897777 4.200575 4.476197 4.094880 11.189837 35 H 7.400393 6.847402 6.547456 5.493659 10.939569 36 H 6.015476 4.868005 4.027126 2.570872 9.722514 37 H 10.054419 8.028675 8.069247 3.351730 7.732611 38 H 11.851698 9.951781 9.797999 4.099814 5.634598 39 H 13.955161 12.179482 11.888497 5.847252 3.488731 40 H 12.497704 11.269370 10.562790 4.858246 3.489070 41 H 10.072043 8.789845 8.115129 2.463268 5.650609 42 H 3.932009 3.305299 2.070207 4.945846 12.132537 43 H 4.146329 2.796675 2.086447 5.127906 12.456447 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481686 2.537059 0.000000 14 C 4.058554 3.622994 1.516482 0.000000 15 C 4.629609 4.123147 2.682814 1.561081 0.000000 16 C 5.025722 5.057912 3.890856 2.586385 1.481444 17 C 5.717309 5.738624 4.980480 3.820011 2.454117 18 C 6.261539 5.853649 5.294607 4.365609 2.817880 19 C 5.705331 4.907427 4.481153 3.867727 2.423422 20 C 4.782740 3.852494 3.153326 2.666048 1.471759 21 C 5.471661 4.789685 2.596733 1.469723 1.577348 22 C 6.610617 6.175748 3.881166 2.615991 2.671884 23 C 8.507182 8.406335 6.082000 4.783851 4.869977 24 C 8.797369 8.378371 6.036855 4.829425 4.723037 25 C 10.196338 9.648268 7.316385 6.184775 5.963824 26 C 11.282893 10.874367 8.502220 7.331993 7.178683 27 C 12.574680 12.065774 9.706447 8.583167 8.357390 28 C 12.881290 12.164711 9.877518 8.846233 8.505345 29 C 11.952520 11.092053 8.887068 7.932164 7.518874 30 C 10.587410 9.787403 7.557314 6.560795 6.186229 31 C 14.280205 13.503332 11.239798 10.244218 9.867343 32 H 1.080356 3.137475 4.463961 4.873828 5.391847 33 H 3.152772 1.080370 2.872386 4.071990 4.445635 34 H 5.138893 5.500401 4.171112 2.766565 2.224165 35 H 7.323802 6.901108 6.326416 5.359057 3.800857 36 H 5.939441 4.879083 2.758558 2.181439 2.210475 37 H 9.279998 9.329097 7.022924 5.722439 5.843553 38 H 11.212764 10.992849 8.606347 7.387095 7.346857 39 H 13.428632 13.008344 10.625608 9.478705 9.294322 40 H 12.381152 11.369714 9.269224 8.414258 7.924285 41 H 9.909994 8.972032 6.838616 5.934313 5.485778 42 H 4.145076 2.665466 1.087021 2.177641 2.912343 43 H 3.901904 3.166151 1.093314 2.117243 3.553103 16 17 18 19 20 16 C 0.000000 17 C 1.346627 0.000000 18 C 2.416207 1.452928 0.000000 19 C 2.759114 2.369381 1.346164 0.000000 20 C 2.442412 2.733662 2.358354 1.332820 0.000000 21 C 2.635648 3.735153 4.064159 3.638548 2.650388 22 C 3.088486 4.139216 4.661405 4.591816 3.875145 23 C 4.716281 5.577191 6.322845 6.625327 6.135298 24 C 4.820366 5.567699 6.006237 6.186080 5.769899 25 C 6.075658 6.647813 6.898395 7.102517 6.835661 26 C 7.137562 7.690432 8.054870 8.375796 8.134852 27 C 8.346128 8.796079 9.027244 9.347661 9.198234 28 C 8.632715 8.990063 8.995686 9.219062 9.149116 29 C 7.789379 8.127330 7.986345 8.088521 8.025248 30 C 6.479583 6.917946 6.872933 6.948968 6.786366 31 C 9.998712 10.284208 10.206508 10.434010 10.432575 32 H 5.543944 6.154451 6.824535 6.425491 5.616180 33 H 5.554578 6.156501 6.029463 4.912953 3.903130 34 H 1.082996 2.110151 3.400599 3.841864 3.432902 35 H 3.304210 2.190213 1.088595 2.162448 3.331278 36 H 3.477749 4.391172 4.382875 3.706759 2.727235 37 H 5.538894 6.343280 7.178480 7.586993 7.140752 38 H 7.180543 7.802210 8.350521 8.741540 8.442341 39 H 9.202956 9.649977 9.953208 10.335579 10.190537 40 H 8.292673 8.547196 8.226375 8.241042 8.249067 41 H 5.942201 6.362346 6.168442 6.101588 5.932062 42 H 4.316168 5.255655 5.274924 4.260147 2.958703 43 H 4.670165 5.864231 6.283216 5.524253 4.197165 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889546 2.424047 0.000000 24 C 3.613870 2.216945 1.368230 0.000000 25 C 4.865874 3.587797 2.539933 1.475243 0.000000 26 C 6.101122 4.723534 3.020229 2.507357 1.401440 27 C 7.285820 5.975335 4.404359 3.778579 2.422156 28 C 7.450659 6.306136 5.207834 4.267557 2.792424 29 C 6.488062 5.517786 4.956007 3.765232 2.422359 30 C 5.126144 4.131383 3.775038 2.486003 1.400788 31 C 8.831417 7.726717 6.621631 5.705479 4.230357 32 H 6.297007 7.325171 9.051931 9.462938 10.891393 33 H 5.004935 6.456875 8.791486 8.601578 9.775736 34 H 2.958162 3.053783 4.257068 4.663526 6.006921 35 H 4.883003 5.287914 6.704339 6.300852 7.007744 36 H 1.085507 2.132771 4.487637 3.914975 4.949312 37 H 4.931475 3.482837 1.080118 2.213152 2.946157 38 H 6.298755 4.843954 2.718329 2.735405 2.162878 39 H 8.231321 6.870258 5.065281 4.654265 3.406315 40 H 6.948986 6.155073 5.899672 4.635162 3.406700 41 H 4.468459 3.732835 4.043497 2.677255 2.147343 42 H 2.751356 4.143497 6.476785 6.201787 7.348637 43 H 3.087783 4.117543 6.093099 6.142210 7.421651 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407552 1.400244 0.000000 29 C 2.790612 2.428157 1.399008 0.000000 30 C 2.416026 2.790840 2.407677 1.386854 0.000000 31 C 3.721564 2.455517 1.437934 2.455427 3.722521 32 H 11.914769 13.234060 13.614531 12.740579 11.365643 33 H 11.060050 12.181947 12.161404 11.015041 9.765813 34 H 6.922837 8.202855 8.661701 7.961215 6.634594 35 H 8.106953 8.963275 8.855971 7.870902 6.884943 36 H 6.273840 7.337822 7.316584 6.226546 4.934772 37 H 2.908766 4.244545 5.284261 5.315826 4.317791 38 H 1.084468 2.132752 3.385519 3.875015 3.404196 39 H 2.148867 1.084065 2.156936 3.408929 3.874883 40 H 3.874813 3.409097 2.155676 1.084223 2.150264 41 H 3.394496 3.874149 3.393407 2.147226 1.083369 42 H 8.616673 9.731349 9.748881 8.656945 7.387507 43 H 8.525832 9.741517 9.984452 9.069418 7.752190 31 32 33 34 35 31 C 0.000000 32 H 15.026873 0.000000 33 H 13.451604 4.168980 0.000000 34 H 10.057797 5.527916 6.131660 0.000000 35 H 9.980497 7.853747 7.020305 4.186061 0.000000 36 H 8.635701 6.862572 4.858549 3.969187 5.131799 37 H 6.626521 9.746453 9.768390 4.951819 7.502241 38 H 4.586199 11.770153 11.276377 6.804890 8.462300 39 H 2.674228 14.047682 13.163483 8.979053 9.869007 40 H 2.674193 13.214628 11.194863 8.584533 8.049585 41 H 4.599791 10.737420 8.879232 6.247602 6.224517 42 H 11.057444 5.194274 2.568134 4.800127 6.248884 43 H 11.346899 4.809776 3.514326 4.755756 7.300287 36 37 38 39 40 36 H 0.000000 37 H 5.560165 0.000000 38 H 6.627727 2.240374 0.000000 39 H 8.339238 4.694345 2.459222 0.000000 40 H 6.545266 6.338983 4.959188 4.302030 0.000000 41 H 4.125748 4.793310 4.296656 4.958207 2.482232 42 H 2.485666 7.482051 8.851897 10.702622 8.919153 43 H 3.242288 6.968462 8.563678 10.615683 9.502908 41 42 43 41 H 0.000000 42 H 6.563592 0.000000 43 H 7.115728 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277844 0.0637785 0.0619098 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4155556810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000440 0.000214 -0.000149 Rot= 1.000000 -0.000004 -0.000003 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2215 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2432 2017. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387520 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003490 0.000001466 0.000003424 2 9 0.000000793 0.000002155 0.000000641 3 9 0.000004356 -0.000001661 -0.000000398 4 8 -0.000001449 0.000003025 0.000001545 5 1 -0.000001777 -0.000000546 -0.000007384 6 7 -0.000003063 0.000000278 0.000000639 7 7 -0.000000967 0.000008610 -0.000004319 8 7 0.000004882 0.000002059 0.000009107 9 7 0.000004485 -0.000004861 -0.000008812 10 7 0.000000230 -0.000007672 -0.000000701 11 6 0.000002747 -0.000000795 -0.000004635 12 6 -0.000003149 0.000001775 -0.000002629 13 6 0.000000761 0.000001187 -0.000003558 14 6 0.000003342 0.000010586 0.000011276 15 6 -0.000006290 -0.000002144 -0.000000676 16 6 0.000010193 -0.000000735 0.000000997 17 6 -0.000004382 0.000004621 -0.000005827 18 6 0.000010792 -0.000003084 0.000010188 19 6 -0.000003169 0.000004256 -0.000001444 20 6 -0.000009528 -0.000004115 0.000001132 21 6 0.000005992 -0.000003149 -0.000000035 22 6 -0.000007271 0.000010009 -0.000000836 23 6 -0.000006025 -0.000000687 -0.000004403 24 6 0.000000310 -0.000001530 0.000005746 25 6 -0.000001710 -0.000005768 0.000002133 26 6 0.000001302 0.000001055 -0.000004522 27 6 -0.000003409 -0.000010959 -0.000006061 28 6 -0.000001255 -0.000006145 0.000002334 29 6 0.000005344 0.000001511 -0.000006492 30 6 0.000000474 -0.000001926 -0.000001769 31 6 -0.000003908 0.000007922 0.000009294 32 1 0.000000905 0.000003080 -0.000000824 33 1 0.000001327 0.000002512 0.000000472 34 1 0.000000247 0.000000690 0.000000547 35 1 -0.000000475 0.000001276 -0.000001527 36 1 -0.000000676 -0.000003198 -0.000000961 37 1 -0.000000965 -0.000001466 0.000001324 38 1 0.000000091 -0.000003811 -0.000000227 39 1 -0.000000467 -0.000003115 0.000000845 40 1 -0.000000361 -0.000000124 0.000001996 41 1 -0.000001231 -0.000002154 0.000002598 42 1 -0.000000507 0.000000734 0.000000864 43 1 -0.000000030 0.000000837 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011276 RMS 0.000004248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010106 RMS 0.000002577 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= 5.87D-09 DEPred=-5.74D-10 R=-1.02D+01 Trust test=-1.02D+01 RLast= 8.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00027 0.00188 0.00227 0.00268 0.00614 Eigenvalues --- 0.00839 0.01032 0.01370 0.01601 0.01683 Eigenvalues --- 0.01736 0.01822 0.01836 0.01935 0.02005 Eigenvalues --- 0.02067 0.02082 0.02098 0.02124 0.02159 Eigenvalues --- 0.02185 0.02201 0.02223 0.02305 0.02336 Eigenvalues --- 0.02437 0.02511 0.02613 0.02812 0.03191 Eigenvalues --- 0.03462 0.03499 0.03763 0.04531 0.05182 Eigenvalues --- 0.05436 0.05608 0.06215 0.06570 0.07057 Eigenvalues --- 0.07307 0.08089 0.08686 0.09731 0.11127 Eigenvalues --- 0.11862 0.12807 0.13805 0.14027 0.14678 Eigenvalues --- 0.15064 0.15259 0.15701 0.15822 0.15939 Eigenvalues --- 0.16002 0.17038 0.17548 0.18312 0.20658 Eigenvalues --- 0.20804 0.21551 0.22103 0.22526 0.22578 Eigenvalues --- 0.23360 0.23560 0.23852 0.24218 0.24400 Eigenvalues --- 0.24891 0.26052 0.27136 0.27781 0.27943 Eigenvalues --- 0.28935 0.29254 0.30246 0.31140 0.31424 Eigenvalues --- 0.32267 0.33164 0.34135 0.34334 0.34560 Eigenvalues --- 0.34909 0.35077 0.35221 0.35361 0.35402 Eigenvalues --- 0.35473 0.35555 0.35782 0.35878 0.36059 Eigenvalues --- 0.36207 0.36854 0.38208 0.39640 0.41101 Eigenvalues --- 0.42622 0.43255 0.44014 0.45751 0.45888 Eigenvalues --- 0.46150 0.47553 0.48128 0.48549 0.49304 Eigenvalues --- 0.50354 0.50809 0.51248 0.52207 0.52682 Eigenvalues --- 0.53369 0.55728 0.56536 0.59576 0.60496 Eigenvalues --- 0.62183 0.67562 1.29096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.19290427D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05285 0.66619 0.28096 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034596 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 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53574 -0.00000 -0.00001 0.00000 -0.00001 2.53573 R4 2.54981 0.00000 0.00001 0.00000 0.00001 2.54982 R5 1.84803 0.00001 0.00001 0.00000 0.00001 1.84804 R6 2.60627 0.00000 0.00001 -0.00000 0.00001 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00001 2.56109 R8 2.49874 0.00000 -0.00001 0.00000 -0.00000 2.49874 R9 2.55183 0.00000 0.00000 0.00000 0.00001 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53399 0.00000 0.00001 0.00000 0.00001 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45748 -0.00001 -0.00002 0.00000 -0.00001 2.45747 R14 2.60382 0.00001 0.00001 0.00000 0.00001 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86573 0.00000 0.00002 -0.00000 0.00001 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00001 -0.00000 0.00000 -0.00000 2.95001 R22 2.77737 -0.00000 -0.00002 -0.00000 -0.00003 2.77735 R23 2.79952 -0.00001 -0.00003 -0.00000 -0.00003 2.79949 R24 2.78122 -0.00001 -0.00003 0.00000 -0.00003 2.78119 R25 2.98076 -0.00000 0.00003 -0.00000 0.00003 2.98078 R26 2.54476 0.00000 0.00001 0.00000 0.00001 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74564 -0.00000 -0.00002 -0.00000 -0.00002 2.74562 R29 2.54388 -0.00001 0.00001 -0.00000 0.00001 2.54389 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51866 -0.00000 0.00001 0.00000 0.00001 2.51868 R32 2.79271 0.00000 -0.00000 0.00001 0.00000 2.79271 R33 2.05131 -0.00000 -0.00001 -0.00000 -0.00001 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00001 0.00000 -0.00001 2.78780 R37 2.64834 -0.00000 -0.00001 0.00000 -0.00001 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64608 0.00001 0.00001 0.00000 0.00002 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00001 0.00002 0.00000 0.00002 2.64376 R44 2.71730 0.00001 0.00002 0.00001 0.00003 2.71733 R45 2.62077 0.00000 -0.00000 0.00000 -0.00000 2.62077 R46 2.04888 0.00000 0.00001 0.00000 0.00001 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00001 2.04727 A1 1.55367 0.00000 0.00000 0.00000 0.00001 1.55367 A2 1.87031 0.00000 -0.00001 0.00001 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00001 0.00001 0.00001 0.00002 1.79501 A5 1.91222 -0.00001 -0.00001 -0.00001 -0.00002 1.91220 A6 2.09747 0.00000 -0.00001 0.00000 -0.00000 2.09747 A7 2.27347 0.00001 0.00002 0.00000 0.00002 2.27350 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99858 -0.00000 -0.00000 -0.00001 -0.00001 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00001 2.12499 A12 1.92419 0.00000 0.00001 0.00000 0.00001 1.92419 A13 2.21698 -0.00000 -0.00001 -0.00000 -0.00001 2.21697 A14 2.14201 -0.00000 0.00001 -0.00000 0.00001 2.14202 A15 1.92406 -0.00000 -0.00002 0.00000 -0.00002 1.92404 A16 1.88822 0.00000 0.00001 0.00000 0.00001 1.88822 A17 1.90416 0.00000 0.00002 -0.00000 0.00001 1.90417 A18 1.96321 -0.00000 -0.00000 0.00000 -0.00000 1.96321 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97951 0.00000 -0.00000 -0.00001 -0.00001 1.97950 A22 2.00571 -0.00001 -0.00003 -0.00000 -0.00003 2.00568 A23 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11734 0.00000 -0.00004 0.00001 -0.00002 2.11731 A25 2.10855 0.00000 0.00006 -0.00000 0.00006 2.10861 A26 2.03184 0.00000 -0.00001 0.00001 -0.00000 2.03184 A27 2.14730 -0.00001 0.00001 -0.00000 0.00000 2.14731 A28 1.94763 0.00000 0.00001 0.00000 0.00001 1.94764 A29 2.07650 -0.00000 0.00000 -0.00001 -0.00000 2.07649 A30 2.10662 0.00000 -0.00001 0.00000 -0.00000 2.10661 A31 2.10009 -0.00000 -0.00002 0.00000 -0.00002 2.10008 A32 2.08541 0.00000 0.00001 -0.00000 0.00001 2.08542 A33 2.09759 0.00000 0.00001 0.00000 0.00001 2.09759 A34 2.10963 0.00000 0.00001 -0.00000 0.00001 2.10963 A35 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08178 -0.00000 -0.00002 0.00000 -0.00001 2.08177 A37 2.01777 0.00000 0.00005 -0.00000 0.00005 2.01782 A38 2.06519 -0.00000 -0.00002 0.00000 -0.00002 2.06518 A39 2.18079 -0.00000 -0.00000 0.00000 -0.00000 2.18079 A40 2.15305 -0.00001 -0.00009 0.00000 -0.00009 2.15296 A41 2.06059 -0.00001 -0.00003 0.00000 -0.00003 2.06056 A42 2.12885 0.00000 -0.00001 -0.00000 -0.00002 2.12883 A43 2.08527 0.00000 0.00005 0.00000 0.00005 2.08531 A44 2.18382 0.00001 0.00003 0.00000 0.00003 2.18386 A45 2.03210 -0.00000 0.00001 -0.00001 0.00000 2.03210 A46 2.12839 -0.00000 -0.00009 -0.00001 -0.00010 2.12829 A47 1.93501 0.00000 0.00001 0.00000 0.00001 1.93502 A48 1.94956 0.00000 0.00002 0.00000 0.00002 1.94958 A49 1.99286 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 0.00000 -0.00001 0.00000 -0.00001 2.19238 A51 2.09788 0.00000 0.00001 -0.00000 0.00001 2.09789 A52 1.93216 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.09988 0.00000 0.00002 0.00000 0.00002 2.09990 A54 2.25115 -0.00000 -0.00002 -0.00000 -0.00002 2.25113 A55 1.99649 -0.00000 -0.00000 0.00000 -0.00000 1.99649 A56 2.07835 0.00000 0.00002 0.00000 0.00002 2.07837 A57 2.20833 -0.00000 -0.00001 -0.00000 -0.00002 2.20832 A58 2.11660 -0.00000 -0.00001 0.00000 -0.00000 2.11660 A59 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00001 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A63 2.07526 -0.00000 -0.00001 -0.00000 -0.00001 2.07525 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10224 0.00000 0.00001 -0.00000 0.00001 2.10225 A66 2.09384 -0.00000 -0.00001 0.00000 -0.00001 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00001 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09227 A70 2.08730 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 0.00000 -0.00001 0.00000 -0.00001 2.09338 A72 2.10250 0.00000 0.00001 0.00000 0.00001 2.10251 A73 2.10619 0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07834 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09865 -0.00000 -0.00000 -0.00000 -0.00001 2.09864 A76 3.14176 -0.00001 -0.00006 -0.00001 -0.00007 3.14169 A77 3.14160 0.00000 0.00003 0.00001 0.00004 3.14164 D1 0.00852 0.00000 0.00005 0.00000 0.00005 0.00857 D2 3.13756 0.00000 0.00004 -0.00000 0.00004 3.13760 D3 -0.00890 -0.00000 -0.00005 0.00000 -0.00005 -0.00895 D4 3.13217 -0.00000 -0.00001 0.00000 -0.00001 3.13216 D5 -0.89815 0.00000 -0.00014 0.00000 -0.00013 -0.89829 D6 1.64417 -0.00000 -0.00025 0.00001 -0.00024 1.64393 D7 2.86369 -0.00000 -0.00024 0.00001 -0.00023 2.86346 D8 -0.00674 0.00000 0.00002 0.00000 0.00002 -0.00672 D9 3.13458 -0.00000 0.00001 -0.00001 0.00000 3.13458 D10 0.00548 -0.00000 0.00000 0.00000 0.00001 0.00549 D11 -3.13142 -0.00000 -0.00002 -0.00000 -0.00002 -3.13144 D12 -0.00135 0.00000 0.00003 0.00000 0.00004 -0.00131 D13 3.13375 0.00000 -0.00002 -0.00002 -0.00004 3.13371 D14 0.00511 -0.00000 -0.00003 -0.00000 -0.00003 0.00507 D15 -3.13622 -0.00000 -0.00002 0.00001 -0.00002 -3.13623 D16 -0.00278 -0.00000 -0.00002 -0.00000 -0.00003 -0.00281 D17 3.13436 -0.00000 -0.00000 -0.00000 -0.00001 3.13436 D18 -3.13702 0.00000 0.00003 0.00002 0.00005 -3.13696 D19 0.00013 0.00000 0.00005 0.00002 0.00008 0.00020 D20 -0.82730 -0.00000 0.00006 0.00002 0.00008 -0.82722 D21 -2.98065 0.00000 0.00007 0.00001 0.00009 -2.98056 D22 1.22559 0.00000 0.00006 0.00002 0.00008 1.22567 D23 2.30628 -0.00000 0.00000 -0.00001 -0.00001 2.30627 D24 0.15293 -0.00000 0.00001 -0.00001 -0.00000 0.15293 D25 -1.92402 -0.00000 -0.00000 -0.00001 -0.00001 -1.92403 D26 -0.00558 -0.00000 -0.00004 -0.00000 -0.00004 -0.00562 D27 -3.13537 -0.00000 -0.00003 0.00000 -0.00003 -3.13539 D28 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D29 -3.13797 0.00000 0.00007 -0.00001 0.00006 -3.13791 D30 1.20805 -0.00000 0.00005 -0.00001 0.00004 1.20809 D31 -1.29159 0.00000 0.00017 -0.00002 0.00016 -1.29144 D32 -2.59566 0.00000 0.00014 -0.00002 0.00012 -2.59554 D33 -2.96609 -0.00000 0.00004 -0.00001 0.00004 -2.96605 D34 0.81745 0.00000 0.00016 -0.00001 0.00015 0.81761 D35 -0.48661 -0.00000 0.00013 -0.00001 0.00011 -0.48650 D36 -0.86384 -0.00000 0.00004 -0.00000 0.00004 -0.86381 D37 2.91970 0.00000 0.00016 -0.00001 0.00015 2.91985 D38 1.61563 -0.00000 0.00013 -0.00001 0.00011 1.61574 D39 -0.03986 0.00000 0.00002 0.00001 0.00003 -0.03983 D40 -2.56007 0.00000 0.00000 0.00000 0.00001 -2.56006 D41 2.45092 0.00000 -0.00010 0.00002 -0.00008 2.45083 D42 -0.06929 0.00000 -0.00011 0.00001 -0.00010 -0.06940 D43 0.07418 -0.00000 -0.00010 -0.00001 -0.00011 0.07407 D44 2.66961 0.00000 0.00003 -0.00000 0.00002 2.66964 D45 -2.39738 -0.00001 -0.00018 0.00000 -0.00018 -2.39756 D46 0.19805 -0.00000 -0.00006 0.00001 -0.00005 0.19800 D47 -2.86956 0.00000 -0.00000 -0.00000 -0.00000 -2.86957 D48 0.28709 0.00000 0.00004 -0.00000 0.00004 0.28713 D49 -0.28056 -0.00000 0.00001 0.00000 0.00001 -0.28055 D50 2.87609 -0.00000 0.00006 0.00000 0.00006 2.87615 D51 2.30011 0.00000 0.00002 0.00000 0.00002 2.30013 D52 -0.82642 0.00000 0.00006 -0.00000 0.00006 -0.82636 D53 0.06121 0.00000 -0.00004 0.00001 -0.00004 0.06117 D54 3.06599 0.00000 0.00002 -0.00000 0.00002 3.06602 D55 -2.48513 0.00000 -0.00005 -0.00000 -0.00005 -2.48519 D56 0.51965 0.00000 0.00002 -0.00001 0.00001 0.51966 D57 1.22837 0.00000 -0.00006 0.00001 -0.00006 1.22831 D58 -2.05003 0.00000 0.00001 -0.00000 0.00000 -2.05003 D59 -0.20672 -0.00000 -0.00008 0.00000 -0.00008 -0.20680 D60 -2.55867 -0.00000 -0.00001 0.00000 -0.00001 -2.55868 D61 2.32195 0.00000 -0.00007 -0.00000 -0.00007 2.32188 D62 -0.03001 0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13387 0.00000 0.00003 -0.00001 0.00002 3.13389 D64 -0.21009 0.00000 -0.00002 0.00000 -0.00002 -0.21012 D65 -0.02290 0.00000 -0.00002 -0.00001 -0.00002 -0.02292 D66 2.91633 0.00000 -0.00007 0.00000 -0.00006 2.91626 D67 -2.83404 0.00000 -0.00000 0.00001 0.00001 -2.83403 D68 0.50751 -0.00000 -0.00014 0.00000 -0.00013 0.50738 D69 0.50580 0.00000 0.00005 -0.00000 0.00005 0.50585 D70 -2.43584 -0.00000 -0.00009 -0.00001 -0.00009 -2.43593 D71 -0.27007 -0.00000 -0.00004 -0.00000 -0.00004 -0.27011 D72 2.65656 0.00000 0.00011 0.00000 0.00011 2.65667 D73 2.74727 0.00000 0.00008 0.00000 0.00008 2.74735 D74 -0.25197 0.00000 0.00000 0.00001 0.00001 -0.25196 D75 -0.11201 0.00000 0.00017 0.00004 0.00022 -0.11179 D76 3.01634 0.00000 0.00017 0.00004 0.00020 3.01654 D77 1.20767 -0.00000 0.00013 0.00004 0.00017 1.20785 D78 -1.94717 -0.00000 0.00012 0.00004 0.00016 -1.94701 D79 -2.72931 -0.00000 0.00005 0.00004 0.00010 -2.72921 D80 0.39904 -0.00000 0.00005 0.00004 0.00008 0.39912 D81 0.00795 0.00000 0.00004 -0.00000 0.00004 0.00799 D82 -3.13930 0.00000 -0.00003 0.00001 -0.00003 -3.13932 D83 -3.13307 -0.00000 0.00000 -0.00000 -0.00000 -3.13307 D84 0.00287 -0.00000 -0.00007 0.00001 -0.00007 0.00280 D85 -3.06473 -0.00000 0.00005 0.00000 0.00005 -3.06468 D86 0.07816 -0.00000 0.00009 -0.00000 0.00009 0.07825 D87 0.08275 0.00000 0.00013 -0.00001 0.00012 0.08287 D88 -3.05754 0.00000 0.00017 -0.00001 0.00015 -3.05739 D89 -3.13576 0.00000 0.00008 -0.00001 0.00007 -3.13569 D90 0.01113 0.00000 0.00009 -0.00000 0.00009 0.01121 D91 0.00454 0.00000 0.00004 -0.00001 0.00003 0.00457 D92 -3.13176 0.00000 0.00005 0.00000 0.00005 -3.13171 D93 3.13679 -0.00000 -0.00006 0.00000 -0.00005 3.13674 D94 -0.00374 -0.00000 -0.00005 0.00001 -0.00004 -0.00378 D95 -0.00353 -0.00000 -0.00002 -0.00000 -0.00002 -0.00355 D96 3.13912 0.00000 -0.00001 0.00001 -0.00001 3.13912 D97 -0.00231 -0.00000 -0.00003 0.00001 -0.00002 -0.00233 D98 -3.14138 0.00000 -0.00000 0.00001 0.00000 -3.14138 D99 3.13407 -0.00000 -0.00004 -0.00000 -0.00004 3.13403 D100 -0.00501 0.00000 -0.00001 -0.00000 -0.00001 -0.00502 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00001 -0.00098 D102 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D103 3.13811 -0.00000 -0.00003 -0.00000 -0.00003 3.13808 D104 -0.00199 -0.00000 -0.00003 0.00000 -0.00003 -0.00202 D105 0.00197 0.00000 0.00003 -0.00000 0.00002 0.00199 D106 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D107 -3.14111 0.00000 0.00003 -0.00001 0.00002 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00001 -0.00000 -0.00063 D109 0.00031 -0.00000 -0.00001 0.00001 -0.00001 0.00030 D110 3.14083 -0.00000 -0.00002 -0.00000 -0.00002 3.14081 D111 -3.14016 0.00000 0.00001 0.00000 0.00001 -3.14015 D112 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001649 0.000006 NO RMS Displacement 0.000346 0.000004 NO Predicted change in Energy=-5.917789D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649319 5.299966 7.297970 2 9 0 -1.111970 7.919110 3.843896 3 9 0 3.888072 9.620472 3.884618 4 8 0 3.115801 5.624275 4.903860 5 1 0 3.257099 5.387583 3.965574 6 7 0 5.254090 7.458829 0.949421 7 7 0 4.347797 6.054530 2.457116 8 7 0 4.950356 7.089326 3.081322 9 7 0 2.054745 7.542572 8.479398 10 7 0 -0.391121 9.414535 15.446017 11 6 0 4.553202 6.322030 1.180068 12 6 0 5.482225 7.915780 2.169078 13 6 0 4.939609 7.173813 4.533781 14 6 0 3.540211 6.926806 5.063320 15 6 0 2.419428 8.004979 4.927828 16 6 0 1.063705 7.508268 4.596289 17 6 0 0.116942 8.358543 4.155730 18 6 0 0.344909 9.789917 4.256584 19 6 0 1.632391 10.179347 4.202709 20 6 0 2.658108 9.344015 4.365648 21 6 0 3.076229 7.577507 6.296752 22 6 0 2.297370 6.917379 7.365216 23 6 0 1.011244 5.521771 8.873260 24 6 0 1.324753 6.764748 9.351563 25 6 0 0.953783 7.318422 10.667676 26 6 0 0.291933 6.537715 11.625002 27 6 0 -0.057156 7.071927 12.854927 28 6 0 0.257854 8.405320 13.143962 29 6 0 0.921868 9.194997 12.199108 30 6 0 1.265298 8.650042 10.970921 31 6 0 -0.101666 8.964289 14.419105 32 1 0 4.184389 5.675256 0.397235 33 1 0 6.010571 8.819250 2.437024 34 1 0 0.834913 6.457482 4.724287 35 1 0 -0.486975 10.425709 4.554542 36 1 0 3.703400 8.371729 6.689411 37 1 0 0.448314 4.732543 9.349587 38 1 0 0.048947 5.501796 11.415468 39 1 0 -0.568884 6.464273 13.592553 40 1 0 1.163473 10.226497 12.429717 41 1 0 1.779007 9.252224 10.231217 42 1 0 5.326248 8.148654 4.819802 43 1 0 5.585170 6.391772 4.942435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139577 0.000000 3 F 5.943884 5.281734 0.000000 4 O 2.826218 4.925834 4.195813 0.000000 5 H 3.701013 5.050959 4.280423 0.977941 0.000000 6 N 7.613090 7.008321 3.892825 4.855456 4.168359 7 N 5.593302 5.933707 3.868469 2.772994 1.977344 8 N 5.646129 6.166186 2.860145 2.972139 2.558310 9 N 2.566988 5.626522 5.365702 4.194065 5.144340 10 N 9.353274 11.720287 12.329632 11.738894 12.701433 11 C 6.848786 6.460713 4.317025 4.052112 3.211249 12 C 6.916587 6.803560 2.896615 4.281354 3.817114 13 C 4.688076 6.136205 2.741036 2.421632 2.518793 14 C 3.348991 4.910647 2.960774 1.379180 1.911650 15 C 3.678007 3.695004 2.419714 2.480578 2.911767 16 C 3.538166 2.338472 3.597906 2.802700 3.115458 17 C 4.645077 1.341852 3.985898 4.126630 4.327048 18 C 5.577739 2.406808 3.566662 5.044738 5.286405 19 C 5.778346 3.573365 2.345554 4.841571 5.065265 20 C 5.096125 4.063996 1.349307 3.786241 4.021467 21 C 2.868048 4.865614 3.263615 2.399339 3.203571 22 C 1.743708 5.002675 4.685254 2.898314 3.849535 23 C 1.714024 5.962363 7.068383 4.493974 5.398820 24 C 2.543261 6.132256 6.679315 4.928549 5.885526 25 C 3.989093 7.154868 7.740760 6.384829 7.345174 26 C 4.700822 8.026506 9.074643 7.347268 8.293482 27 C 6.077143 9.112026 10.125529 8.682327 9.635449 28 C 6.764245 9.412972 10.019507 9.154307 10.116570 29 C 6.302508 8.693328 8.837994 8.413325 9.367005 30 C 4.986085 7.548519 7.618160 7.027720 7.980338 31 C 8.197791 10.674650 11.283793 10.585257 11.547746 32 H 7.361221 6.705652 5.273933 4.631863 3.698063 33 H 7.418536 7.315745 2.691187 4.967176 4.657726 34 H 2.937166 2.588783 4.475637 2.434940 2.754508 35 H 6.193819 2.679305 4.498694 6.012969 6.304576 36 H 3.745040 5.611560 3.075764 3.328959 4.064923 37 H 2.444078 6.549911 8.098745 5.260719 6.107859 38 H 4.422184 8.032424 9.402982 7.198724 8.112102 39 H 6.774793 9.871566 11.138673 9.475014 10.415187 40 H 7.130329 9.177037 8.989406 9.034964 9.971965 41 H 4.923525 7.136723 6.697991 6.582535 7.508561 42 H 5.270308 6.515807 2.260346 3.356432 3.554518 43 H 4.715030 6.956381 3.797844 2.586179 2.717088 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181893 6.613641 6.142411 0.000000 10 N 15.679429 14.228793 13.668345 7.617105 0.000000 11 C 1.355269 1.320832 2.088359 7.811033 15.411918 12 C 1.322275 2.198668 1.340933 7.190761 14.595190 13 C 3.609400 2.432195 1.454953 4.901665 12.349672 14 C 4.488273 2.864501 2.437875 3.775628 11.377370 15 C 4.915416 3.691515 3.263985 3.600065 10.978084 16 C 5.555305 4.180273 4.192456 4.007727 11.111569 17 C 6.122107 5.108219 5.111473 4.807806 11.350939 18 C 6.361711 5.763187 5.466679 5.079986 11.219895 19 C 5.576900 5.237809 4.670614 5.041928 11.449520 20 C 4.686540 4.161521 3.462299 4.531245 11.492490 21 C 5.775042 4.321938 3.753620 2.410102 9.955211 22 C 7.085040 5.388712 5.041790 1.300436 8.874858 23 C 9.194627 7.251437 7.177770 2.308173 7.766683 24 C 9.301474 7.561522 7.250259 1.377886 6.863524 25 C 10.628116 8.973855 8.577753 2.459862 5.388413 26 C 11.808449 10.036615 9.746776 3.743270 4.831440 27 C 13.042242 11.338130 10.981749 4.881279 3.509002 28 C 13.212306 11.681718 11.180703 5.072603 2.595986 29 C 12.179404 10.793792 10.188061 4.224945 3.509210 30 C 10.851724 9.419308 8.846539 2.838556 4.832666 31 C 14.573363 13.090211 12.553236 6.476998 1.158039 32 H 2.151814 2.100871 3.128998 8.564089 16.167354 33 H 2.153130 3.226282 2.128806 7.334081 14.511027 34 H 5.897579 4.200333 4.476096 4.094664 11.189406 35 H 7.399940 6.847002 6.547244 5.493389 10.938733 36 H 6.015439 4.867955 4.027128 2.570918 9.722689 37 H 10.054398 8.028685 8.069322 3.351733 7.732539 38 H 11.851651 9.951769 9.798063 4.099817 5.634582 39 H 13.955105 12.179475 11.888594 5.847265 3.488692 40 H 12.497613 11.269340 10.562898 4.858276 3.489141 41 H 10.071952 8.789800 8.115207 2.463293 5.650658 42 H 3.932037 3.305300 2.070213 4.945979 12.132898 43 H 4.146370 2.796719 2.086459 5.128191 12.457062 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058516 3.623000 1.516489 0.000000 15 C 4.629364 4.123031 2.682801 1.561081 0.000000 16 C 5.025367 5.057740 3.890809 2.586368 1.481426 17 C 5.716848 5.738387 4.980424 3.819995 2.454095 18 C 6.261064 5.853383 5.294535 4.365569 2.817836 19 C 5.704945 4.907200 4.481131 3.867746 2.423448 20 C 4.782436 3.852325 3.153298 2.666037 1.471744 21 C 5.471574 4.789670 2.596771 1.469709 1.577363 22 C 6.610543 6.175756 3.881264 2.616002 2.671823 23 C 8.507120 8.406367 6.082136 4.783873 4.869881 24 C 8.797284 8.378397 6.037014 4.829445 4.722914 25 C 10.196241 9.648305 7.316584 6.184803 5.963668 26 C 11.282800 10.874405 8.502407 7.332010 7.178526 27 C 12.574580 12.065827 9.706673 8.583195 8.357210 28 C 12.881182 12.164776 9.877785 8.846278 8.505147 29 C 11.952396 11.092103 8.887332 7.932205 7.518666 30 C 10.587292 9.787444 7.557551 6.560832 6.186040 31 C 14.280106 13.503421 11.240102 10.244282 9.867144 32 H 1.080356 3.137475 4.463972 4.873776 5.391565 33 H 3.152771 1.080372 2.872422 4.072033 4.445610 34 H 5.138629 5.500294 4.171085 2.766559 2.224155 35 H 7.323295 6.900836 6.326379 5.359050 3.800849 36 H 5.939385 4.879090 2.758615 2.181423 2.210490 37 H 9.279958 9.329146 7.023071 5.722474 5.843466 38 H 11.212694 10.992886 8.606499 7.387107 7.346739 39 H 13.428544 13.008404 10.625831 9.478735 9.294151 40 H 12.381023 11.369774 9.269514 8.414313 7.924072 41 H 9.909869 8.972068 6.838858 5.934355 5.485590 42 H 4.145096 2.665501 1.087020 2.177646 2.912373 43 H 3.901952 3.166182 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735153 4.064130 3.638579 2.650384 22 C 3.088371 4.139085 4.661242 4.591741 3.875062 23 C 4.716079 5.576930 6.322560 6.625171 6.135167 24 C 4.820124 5.567376 6.005876 6.185857 5.769731 25 C 6.075349 6.647375 6.897907 7.102197 6.835445 26 C 7.137255 7.689998 8.054390 8.375485 8.134637 27 C 8.345766 8.795551 9.026662 9.347272 9.197983 28 C 8.632311 8.989458 8.995008 9.218596 9.148833 29 C 7.788968 8.126715 7.985643 8.088027 8.024950 30 C 6.479214 6.917407 6.872317 6.948541 6.786099 31 C 9.998290 10.283559 10.205779 10.433507 10.432283 32 H 5.543524 6.153896 6.823974 6.425042 5.615837 33 H 5.554510 6.156383 6.029322 4.912837 3.903073 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391172 4.382849 3.706784 2.727242 37 H 5.538700 6.343015 7.178189 7.586836 7.140624 38 H 7.180310 7.801886 8.350161 8.741320 8.442175 39 H 9.202610 9.649469 9.952650 10.335210 10.190297 40 H 8.292245 8.546540 8.225616 8.240496 8.248753 41 H 5.941839 6.361813 6.167819 6.101145 5.931791 42 H 4.316170 5.255655 5.274912 4.260176 2.958735 43 H 4.670120 5.864180 6.283162 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475238 0.000000 26 C 6.101124 4.723526 3.020204 2.507346 1.401435 27 C 7.285833 5.975332 4.404331 3.778569 2.422152 28 C 7.450690 6.306147 5.207815 4.267556 2.792427 29 C 6.488093 5.517795 4.955990 3.765227 2.422361 30 C 5.126174 4.131392 3.775023 2.485998 1.400788 31 C 8.831466 7.726743 6.621623 5.705491 4.230374 32 H 6.296894 7.325058 9.051818 9.462796 10.891225 33 H 5.004976 6.456938 8.791574 8.601669 9.775849 34 H 2.958141 3.053653 4.256833 4.663265 6.006599 35 H 4.883030 5.287802 6.704073 6.300509 7.007241 36 H 1.085502 2.132784 4.487668 3.915022 4.949388 37 H 4.931487 3.482850 1.080120 2.213145 2.946121 38 H 6.298751 4.843946 2.718314 2.735404 2.162881 39 H 8.231333 6.870258 5.065258 4.654261 3.406316 40 H 6.949032 6.155092 5.899662 4.635165 3.406708 41 H 4.468499 3.732849 4.043487 2.677251 2.147342 42 H 2.751396 4.143582 6.476905 6.201936 7.348835 43 H 3.087868 4.117737 6.093365 6.142530 7.422049 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416026 2.790843 2.407683 1.386854 0.000000 31 C 3.721585 2.455539 1.437947 2.455450 3.722541 32 H 11.914605 13.233876 13.614329 12.740362 11.365442 33 H 11.060161 12.182082 12.161562 11.015188 9.765943 34 H 6.922509 8.202477 8.661293 7.960810 6.634228 35 H 8.106454 8.962644 8.855217 7.870126 6.884285 36 H 6.273896 7.337905 7.316702 6.226672 4.934889 37 H 2.908714 4.244481 5.284207 5.315780 4.317752 38 H 1.084471 2.132748 3.385526 3.875025 3.404201 39 H 2.148874 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147220 1.083366 42 H 8.616855 9.731578 9.749160 8.657225 7.387758 43 H 8.526216 9.741970 9.984974 9.069937 7.752659 31 32 33 34 35 31 C 0.000000 32 H 15.026671 0.000000 33 H 13.451793 4.168978 0.000000 34 H 10.057373 5.527590 6.131636 0.000000 35 H 9.979670 7.853130 7.020164 4.186052 0.000000 36 H 8.635845 6.862492 4.858611 3.969165 5.131836 37 H 6.626475 9.746362 9.768490 4.951593 7.501958 38 H 4.586217 11.770022 11.276476 6.804629 8.461941 39 H 2.674240 14.047511 13.163623 8.978688 9.868401 40 H 2.674212 13.214400 11.195027 8.584118 8.048730 41 H 4.599809 10.737215 8.879361 6.247254 6.223856 42 H 11.057763 5.194290 2.568195 4.800134 6.248913 43 H 11.347476 4.809827 3.514356 4.755718 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627757 2.240336 0.000000 39 H 8.339315 4.694288 2.459223 0.000000 40 H 6.545419 6.338943 4.959201 4.302043 0.000000 41 H 4.125888 4.793280 4.296658 4.958209 2.482236 42 H 2.485727 7.482180 8.852038 10.702844 8.919470 43 H 3.242409 6.968739 8.563993 10.616128 9.503469 41 42 43 41 H 0.000000 42 H 6.563856 0.000000 43 H 7.116199 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418648506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000374 -0.000168 0.000120 Rot= 1.000000 0.000003 0.000003 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2098 1818. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2040 1748. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000062 -0.000001006 2 9 0.000000120 0.000001351 -0.000000144 3 9 0.000000194 0.000001122 0.000001101 4 8 0.000000085 0.000000828 -0.000001084 5 1 0.000000157 0.000001278 -0.000000678 6 7 0.000000523 0.000002554 0.000000313 7 7 0.000000191 0.000001662 -0.000000410 8 7 0.000000291 0.000001697 -0.000000441 9 7 -0.000000187 -0.000000631 -0.000000061 10 7 -0.000000623 -0.000003589 0.000000714 11 6 0.000000259 0.000002364 -0.000000198 12 6 0.000000422 0.000002202 0.000000513 13 6 0.000000123 0.000000944 0.000000058 14 6 0.000000112 0.000000672 -0.000000326 15 6 0.000000341 0.000000867 0.000000266 16 6 -0.000000097 0.000001154 -0.000000227 17 6 0.000000549 0.000001092 0.000000305 18 6 0.000000111 0.000001329 0.000000724 19 6 0.000000190 0.000001106 0.000001091 20 6 0.000000554 0.000001088 0.000000747 21 6 -0.000000033 0.000000335 0.000000078 22 6 0.000000131 -0.000000268 -0.000000383 23 6 -0.000000318 -0.000000836 -0.000000848 24 6 -0.000000150 -0.000001239 -0.000000491 25 6 -0.000000284 -0.000001557 -0.000000150 26 6 -0.000000433 -0.000002171 -0.000000462 27 6 -0.000000498 -0.000002195 -0.000000187 28 6 -0.000000423 -0.000002784 0.000000188 29 6 -0.000000424 -0.000002237 0.000000810 30 6 -0.000000369 -0.000001621 0.000000423 31 6 -0.000000452 -0.000003389 -0.000000057 32 1 0.000000463 0.000002780 -0.000000651 33 1 0.000000383 0.000001781 0.000000843 34 1 0.000000188 0.000001006 -0.000000614 35 1 0.000000281 0.000001081 0.000001096 36 1 0.000000016 0.000000101 0.000000451 37 1 -0.000000283 -0.000000998 -0.000001411 38 1 -0.000000352 -0.000001851 -0.000001116 39 1 -0.000000521 -0.000002834 -0.000000777 40 1 -0.000000337 -0.000002450 0.000001029 41 1 -0.000000167 -0.000001411 0.000000709 42 1 0.000000247 0.000000927 0.000000506 43 1 0.000000071 0.000000801 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000082 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 134 136 137 156 157 164 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 228 DE= -6.27D-09 DEPred=-5.92D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00016 0.00182 0.00216 0.00241 0.00626 Eigenvalues --- 0.00849 0.01055 0.01385 0.01593 0.01683 Eigenvalues --- 0.01716 0.01821 0.01833 0.01940 0.02019 Eigenvalues --- 0.02076 0.02086 0.02099 0.02128 0.02159 Eigenvalues --- 0.02186 0.02205 0.02237 0.02304 0.02333 Eigenvalues --- 0.02409 0.02512 0.02623 0.02810 0.03121 Eigenvalues --- 0.03457 0.03501 0.03757 0.04558 0.05208 Eigenvalues --- 0.05442 0.05613 0.06259 0.06545 0.07071 Eigenvalues --- 0.07254 0.07943 0.08676 0.09773 0.11213 Eigenvalues --- 0.11971 0.12747 0.13805 0.14162 0.14662 Eigenvalues --- 0.14993 0.15257 0.15705 0.15868 0.15947 Eigenvalues --- 0.16003 0.17213 0.17714 0.18343 0.20610 Eigenvalues --- 0.20809 0.21581 0.22086 0.22526 0.22567 Eigenvalues --- 0.23443 0.23675 0.23862 0.24219 0.24349 Eigenvalues --- 0.24882 0.26086 0.27327 0.27823 0.28109 Eigenvalues --- 0.28973 0.29504 0.30239 0.30962 0.31499 Eigenvalues --- 0.32350 0.33072 0.34105 0.34303 0.34532 Eigenvalues --- 0.34888 0.35097 0.35271 0.35327 0.35412 Eigenvalues --- 0.35473 0.35586 0.35806 0.35859 0.36059 Eigenvalues --- 0.36214 0.36950 0.38541 0.39841 0.41217 Eigenvalues --- 0.42629 0.43596 0.44688 0.45714 0.45934 Eigenvalues --- 0.46166 0.47345 0.48149 0.48488 0.49538 Eigenvalues --- 0.50088 0.50904 0.51135 0.52105 0.52749 Eigenvalues --- 0.53310 0.55470 0.56162 0.59569 0.60495 Eigenvalues --- 0.62112 0.67693 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.26910083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.97806 0.02194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 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0.01121 0.00000 -0.00000 -0.00000 -0.00000 0.01121 D91 0.00457 0.00000 -0.00000 0.00000 -0.00000 0.00457 D92 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13171 D93 3.13674 -0.00000 0.00000 -0.00000 0.00000 3.13674 D94 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.13912 -0.00000 0.00000 -0.00000 0.00000 3.13912 D97 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D100 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D103 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D104 -0.00202 -0.00000 0.00000 -0.00000 0.00000 -0.00202 D105 0.00199 0.00000 -0.00000 0.00000 0.00000 0.00199 D106 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D107 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14109 D108 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 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 0.000019 0.000004 NO Predicted change in Energy=-4.543477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649318 5.299968 7.297970 2 9 0 -1.111970 7.919084 3.843886 3 9 0 3.888063 9.620473 3.884616 4 8 0 3.115809 5.624274 4.903863 5 1 0 3.257107 5.387583 3.965578 6 7 0 5.254091 7.458837 0.949424 7 7 0 4.347797 6.054539 2.457118 8 7 0 4.950357 7.089334 3.081325 9 7 0 2.054747 7.542572 8.479399 10 7 0 -0.391114 9.414538 15.446018 11 6 0 4.553201 6.322040 1.180071 12 6 0 5.482227 7.915788 2.169081 13 6 0 4.939610 7.173822 4.533783 14 6 0 3.540213 6.926808 5.063322 15 6 0 2.419425 8.004975 4.927826 16 6 0 1.063705 7.508256 4.596285 17 6 0 0.116939 8.358525 4.155723 18 6 0 0.344897 9.789901 4.256576 19 6 0 1.632377 10.179337 4.202702 20 6 0 2.658099 9.344011 4.365644 21 6 0 3.076226 7.577509 6.296751 22 6 0 2.297370 6.917379 7.365217 23 6 0 1.011243 5.521772 8.873261 24 6 0 1.324754 6.764749 9.351564 25 6 0 0.953785 7.318423 10.667678 26 6 0 0.291906 6.537726 11.624992 27 6 0 -0.057181 7.071939 12.854917 28 6 0 0.257860 8.405321 13.143964 29 6 0 0.921903 9.194988 12.199122 30 6 0 1.265330 8.650033 10.970934 31 6 0 -0.101659 8.964291 14.419106 32 1 0 4.184385 5.675267 0.397238 33 1 0 6.010575 8.819256 2.437027 34 1 0 0.834919 6.457469 4.724281 35 1 0 -0.486990 10.425689 4.554535 36 1 0 3.703392 8.371736 6.689409 37 1 0 0.448313 4.732543 9.349587 38 1 0 0.048894 5.501815 11.415447 39 1 0 -0.568933 6.464293 13.592534 40 1 0 1.163532 10.226481 12.429741 41 1 0 1.779061 9.252208 10.231240 42 1 0 5.326245 8.148665 4.819805 43 1 0 5.585174 6.391784 4.942438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139570 0.000000 3 F 5.943882 5.281734 0.000000 4 O 2.826220 4.925833 4.195812 0.000000 5 H 3.701014 5.050955 4.280422 0.977941 0.000000 6 N 7.613090 7.008314 3.892820 4.855456 4.168359 7 N 5.593301 5.933693 3.868460 2.772991 1.977343 8 N 5.646131 6.166182 2.860142 2.972139 2.558311 9 N 2.566987 5.626530 5.365702 4.194065 5.144340 10 N 9.353274 11.720303 12.329630 11.738894 12.701433 11 C 6.848785 6.460698 4.317016 4.052110 3.211248 12 C 6.916590 6.803559 2.896614 4.281355 3.817116 13 C 4.688079 6.136204 2.741034 2.421633 2.518794 14 C 3.348992 4.910646 2.960773 1.379180 1.911649 15 C 3.678004 3.695004 2.419714 2.480577 2.911765 16 C 3.538161 2.338471 3.597906 2.802699 3.115455 17 C 4.645071 1.341853 3.985898 4.126629 4.327044 18 C 5.577732 2.406809 3.566663 5.044738 5.286402 19 C 5.778340 3.573364 2.345554 4.841569 5.065262 20 C 5.096122 4.063997 1.349307 3.786240 4.021466 21 C 2.868048 4.865615 3.263614 2.399340 3.203571 22 C 1.743707 5.002678 4.685253 2.898314 3.849535 23 C 1.714024 5.962361 7.068382 4.493977 5.398821 24 C 2.543261 6.132262 6.679314 4.928550 5.885527 25 C 3.989093 7.154878 7.740759 6.384830 7.345175 26 C 4.700822 8.026496 9.074640 7.347271 8.293484 27 C 6.077144 9.112021 10.125526 8.682330 9.635451 28 C 6.764245 9.412986 10.019505 9.154308 10.116570 29 C 6.302508 8.693362 8.837995 8.413324 9.367004 30 C 4.986086 7.548554 7.618162 7.027720 7.980337 31 C 8.197791 10.674665 11.283791 10.585257 11.547745 32 H 7.361218 6.705631 5.273923 4.631860 3.698061 33 H 7.418539 7.315751 2.691193 4.967178 4.657728 34 H 2.937163 2.588782 4.475636 2.434938 2.754502 35 H 6.193808 2.679308 4.498694 6.012967 6.304573 36 H 3.745041 5.611560 3.075762 3.328960 4.064923 37 H 2.444078 6.549907 8.098743 5.260721 6.107861 38 H 4.422184 8.032393 9.402977 7.198728 8.112104 39 H 6.774793 9.871547 11.138669 9.475017 10.415189 40 H 7.130329 9.177086 8.989409 9.034962 9.971963 41 H 4.923526 7.136776 6.697996 6.582533 7.508560 42 H 5.270311 6.515807 2.260346 3.356432 3.554519 43 H 4.715036 6.956379 3.797843 2.586179 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613637 6.142410 0.000000 10 N 15.679424 14.228787 13.668340 7.617103 0.000000 11 C 1.355269 1.320832 2.088358 7.811029 15.411912 12 C 1.322275 2.198668 1.340933 7.190760 14.595186 13 C 3.609399 2.432195 1.454953 4.901663 12.349668 14 C 4.488272 2.864496 2.437875 3.775628 11.377369 15 C 4.915412 3.691506 3.263983 3.600067 10.978086 16 C 5.555300 4.180261 4.192453 4.007733 11.111576 17 C 6.122101 5.108206 5.111469 4.807812 11.350949 18 C 6.361705 5.763175 5.466676 5.079991 11.219903 19 C 5.576893 5.237797 4.670610 5.041931 11.449524 20 C 4.686535 4.161511 3.462296 4.531247 11.492492 21 C 5.775040 4.321934 3.753619 2.410102 9.955210 22 C 7.085038 5.388708 5.041789 1.300436 8.874857 23 C 9.194627 7.251436 7.177771 2.308173 7.766683 24 C 9.301473 7.561519 7.250259 1.377886 6.863523 25 C 10.628114 8.973852 8.577752 2.459862 5.388412 26 C 11.808449 10.036614 9.746778 3.743271 4.831439 27 C 13.042241 11.338128 10.981751 4.881279 3.509001 28 C 13.212303 11.681713 11.180700 5.072602 2.595985 29 C 12.179400 10.793786 10.188055 4.224944 3.509209 30 C 10.851720 9.419302 8.846533 2.838555 4.832665 31 C 14.573359 13.090205 12.553232 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564084 16.167348 33 H 2.153131 3.226282 2.128805 7.334082 14.511024 34 H 5.897573 4.200320 4.476091 4.094672 11.189417 35 H 7.399935 6.846990 6.547240 5.493391 10.938739 36 H 6.015437 4.867951 4.027127 2.570916 9.722685 37 H 10.054398 8.028684 8.069323 3.351734 7.732540 38 H 11.851651 9.951770 9.798069 4.099818 5.634582 39 H 13.955105 12.179475 11.888598 5.847266 3.488692 40 H 12.497608 11.269332 10.562889 4.858274 3.489140 41 H 10.071947 8.789793 8.115197 2.463291 5.650657 42 H 3.932037 3.305300 2.070214 4.945977 12.132891 43 H 4.146370 2.796722 2.086459 5.128190 12.457056 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058512 3.623000 1.516489 0.000000 15 C 4.629356 4.123031 2.682800 1.561080 0.000000 16 C 5.025356 5.057740 3.890808 2.586367 1.481427 17 C 5.716834 5.738386 4.980423 3.819995 2.454095 18 C 6.261051 5.853383 5.294535 4.365568 2.817836 19 C 5.704932 4.907200 4.481129 3.867745 2.423447 20 C 4.782425 3.852325 3.153297 2.666036 1.471744 21 C 5.471570 4.789670 2.596771 1.469710 1.577362 22 C 6.610539 6.175756 3.881264 2.616003 2.671823 23 C 8.507119 8.406369 6.082138 4.783875 4.869880 24 C 8.797282 8.378397 6.037014 4.829446 4.722915 25 C 10.196238 9.648305 7.316582 6.184803 5.963670 26 C 11.282798 10.874408 8.502412 7.332012 7.178523 27 C 12.574577 12.065828 9.706676 8.583197 8.357207 28 C 12.881178 12.164773 9.877782 8.846277 8.505149 29 C 11.952391 11.092098 8.887323 7.932203 7.518674 30 C 10.587287 9.787439 7.557542 6.560830 6.186049 31 C 14.280101 13.503417 11.240097 10.244281 9.867146 32 H 1.080355 3.137476 4.463972 4.873772 5.391554 33 H 3.152772 1.080372 2.872422 4.072035 4.445615 34 H 5.138617 5.500292 4.171083 2.766558 2.224155 35 H 7.323282 6.900836 6.326377 5.359048 3.800848 36 H 5.939380 4.879089 2.758615 2.181423 2.210489 37 H 9.279957 9.329148 7.023073 5.722475 5.843464 38 H 11.212692 10.992891 8.606509 7.387111 7.346731 39 H 13.428541 13.008407 10.625838 9.478737 9.294146 40 H 12.381017 11.369766 9.269501 8.414309 7.924083 41 H 9.909863 8.972060 6.838843 5.934351 5.485604 42 H 4.145095 2.665502 1.087020 2.177646 2.912373 43 H 3.901954 3.166181 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635644 3.735153 4.064130 3.638578 2.650384 22 C 3.088374 4.139087 4.661242 4.591741 3.875062 23 C 4.716079 5.576927 6.322556 6.625167 6.135165 24 C 4.820128 5.567380 6.005878 6.185857 5.769732 25 C 6.075355 6.647382 6.897911 7.102199 6.835446 26 C 7.137249 7.689988 8.054378 8.375475 8.134632 27 C 8.345763 8.795545 9.026652 9.347265 9.197979 28 C 8.632319 8.989468 8.995015 9.218600 9.148835 29 C 7.788987 8.126741 7.985668 8.088044 8.024959 30 C 6.479233 6.917434 6.872344 6.948559 6.786109 31 C 9.998297 10.283569 10.205786 10.433511 10.432285 32 H 5.543509 6.153878 6.823956 6.425025 5.615824 33 H 5.554515 6.156390 6.029330 4.912845 3.903079 34 H 1.082996 2.110159 3.400584 3.841912 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477745 4.391172 4.382848 3.706782 2.727240 37 H 5.538698 6.343011 7.178184 7.586831 7.140622 38 H 7.180294 7.801860 8.350134 8.741300 8.442164 39 H 9.202601 9.649453 9.952631 10.335195 10.190290 40 H 8.292271 8.546578 8.225655 8.240523 8.248766 41 H 5.941870 6.361858 6.167864 6.101177 5.931809 42 H 4.316170 5.255656 5.274913 4.260176 2.958735 43 H 4.670119 5.864179 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475239 0.000000 26 C 6.101125 4.723527 3.020204 2.507347 1.401435 27 C 7.285834 5.975333 4.404331 3.778570 2.422152 28 C 7.450689 6.306147 5.207815 4.267556 2.792427 29 C 6.488091 5.517794 4.955991 3.765228 2.422361 30 C 5.126172 4.131391 3.775024 2.485998 1.400789 31 C 8.831465 7.726742 6.621623 5.705491 4.230373 32 H 6.296889 7.325053 9.051816 9.462792 10.891221 33 H 5.004979 6.456940 8.791577 8.601671 9.775850 34 H 2.958143 3.053657 4.256836 4.663272 6.006608 35 H 4.883026 5.287800 6.704065 6.300507 7.007242 36 H 1.085502 2.132784 4.487669 3.915022 4.949387 37 H 4.931487 3.482851 1.080120 2.213145 2.946123 38 H 6.298753 4.843948 2.718312 2.735403 2.162880 39 H 8.231335 6.870259 5.065258 4.654261 3.406316 40 H 6.949029 6.155091 5.899663 4.635165 3.406708 41 H 4.468495 3.732848 4.043489 2.677252 2.147343 42 H 2.751395 4.143582 6.476907 6.201935 7.348832 43 H 3.087868 4.117737 6.093368 6.142530 7.422048 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914600 13.233872 13.614324 12.740358 11.365438 33 H 11.060165 12.182086 12.161561 11.015183 9.765939 34 H 6.922508 8.202478 8.661303 7.960831 6.634250 35 H 8.106435 8.962628 8.855222 7.870153 6.884312 36 H 6.273899 7.337906 7.316699 6.226665 4.934881 37 H 2.908714 4.244482 5.284209 5.315783 4.317755 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616859 9.731580 9.749155 8.657214 7.387747 43 H 8.526225 9.741976 9.984970 9.069924 7.752645 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451790 4.168978 0.000000 34 H 10.057384 5.527574 6.131638 0.000000 35 H 9.979676 7.853113 7.020172 4.186051 0.000000 36 H 8.635841 6.862487 4.858613 3.969167 5.131832 37 H 6.626476 9.746360 9.768494 4.951595 7.501948 38 H 4.586216 11.770018 11.276483 6.804617 8.461904 39 H 2.674240 14.047506 13.163628 8.978683 9.868373 40 H 2.674211 13.214395 11.195018 8.584145 8.048775 41 H 4.599808 10.737211 8.879353 6.247285 6.223907 42 H 11.057757 5.194289 2.568195 4.800133 6.248912 43 H 11.347471 4.809829 3.514352 4.755716 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627762 2.240333 0.000000 39 H 8.339318 4.694288 2.459224 0.000000 40 H 6.545409 6.338946 4.959201 4.302043 0.000000 41 H 4.125875 4.793284 4.296658 4.958209 2.482235 42 H 2.485726 7.482181 8.852047 10.702850 8.919453 43 H 3.242410 6.968743 8.564011 10.616141 9.503448 41 42 43 41 H 0.000000 42 H 6.563837 0.000000 43 H 7.116175 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421532882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000023 -0.000019 0.000012 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1960 728. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3275 2677. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000260 -0.000001102 2 9 0.000000347 0.000001445 -0.000000070 3 9 0.000000426 0.000001289 0.000000954 4 8 0.000000044 0.000000817 -0.000000725 5 1 0.000000180 0.000001287 -0.000000902 6 7 0.000000465 0.000002617 0.000000105 7 7 0.000000338 0.000001910 -0.000000435 8 7 0.000000193 0.000001509 -0.000000027 9 7 -0.000000221 -0.000000735 0.000000097 10 7 -0.000000609 -0.000003607 0.000000655 11 6 0.000000405 0.000002369 -0.000000288 12 6 0.000000378 0.000001958 0.000000439 13 6 0.000000213 0.000000967 -0.000000044 14 6 0.000000190 0.000000777 -0.000000139 15 6 0.000000230 0.000000867 0.000000111 16 6 0.000000211 0.000000900 -0.000000089 17 6 -0.000000071 0.000001327 0.000000103 18 6 0.000000620 0.000001265 0.000000906 19 6 0.000000352 0.000001002 0.000001140 20 6 -0.000000239 0.000001327 0.000000693 21 6 0.000000176 0.000000159 0.000000153 22 6 -0.000000137 -0.000000172 -0.000000278 23 6 -0.000000155 -0.000000740 -0.000001011 24 6 -0.000000177 -0.000000908 -0.000000346 25 6 -0.000000299 -0.000001624 -0.000000221 26 6 -0.000000283 -0.000001905 -0.000000693 27 6 -0.000000417 -0.000002590 -0.000000429 28 6 -0.000000466 -0.000002559 0.000000288 29 6 -0.000000405 -0.000002287 0.000000533 30 6 -0.000000332 -0.000001839 0.000000378 31 6 -0.000000525 -0.000003299 0.000000306 32 1 0.000000460 0.000002756 -0.000000701 33 1 0.000000364 0.000001871 0.000000812 34 1 0.000000126 0.000000896 -0.000000575 35 1 0.000000169 0.000001113 0.000000981 36 1 0.000000057 0.000000074 0.000000468 37 1 -0.000000254 -0.000001039 -0.000001373 38 1 -0.000000373 -0.000001910 -0.000001015 39 1 -0.000000507 -0.000002847 -0.000000656 40 1 -0.000000393 -0.000002343 0.000001066 41 1 -0.000000255 -0.000001421 0.000000697 42 1 0.000000165 0.000000804 0.000000487 43 1 0.000000103 0.000000780 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000071 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 229 DE= 5.00D-12 DEPred=-4.54D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00134 0.00193 0.00302 0.00608 Eigenvalues --- 0.00812 0.01005 0.01094 0.01578 0.01691 Eigenvalues --- 0.01743 0.01800 0.01823 0.01928 0.01985 Eigenvalues --- 0.02082 0.02089 0.02109 0.02126 0.02154 Eigenvalues --- 0.02186 0.02201 0.02226 0.02270 0.02354 Eigenvalues --- 0.02460 0.02506 0.02634 0.02781 0.03136 Eigenvalues --- 0.03428 0.03594 0.03855 0.04633 0.04890 Eigenvalues --- 0.05486 0.05644 0.06210 0.06453 0.06961 Eigenvalues --- 0.07182 0.08320 0.08678 0.09724 0.11020 Eigenvalues --- 0.11230 0.12810 0.13702 0.14189 0.14687 Eigenvalues --- 0.15018 0.15404 0.15774 0.15924 0.15989 Eigenvalues --- 0.16145 0.17265 0.17875 0.18452 0.20126 Eigenvalues --- 0.20907 0.21279 0.22163 0.22481 0.22570 Eigenvalues --- 0.23523 0.23633 0.23977 0.24304 0.24635 Eigenvalues --- 0.24688 0.25545 0.26322 0.27700 0.27918 Eigenvalues --- 0.28902 0.29597 0.31111 0.31400 0.31954 Eigenvalues --- 0.32453 0.33195 0.33485 0.34450 0.34668 Eigenvalues --- 0.35027 0.35100 0.35269 0.35403 0.35448 Eigenvalues --- 0.35550 0.35638 0.35842 0.35889 0.36016 Eigenvalues --- 0.36131 0.37070 0.39259 0.40203 0.41740 Eigenvalues --- 0.42546 0.43299 0.45589 0.45760 0.46031 Eigenvalues --- 0.46789 0.47645 0.48423 0.48958 0.50230 Eigenvalues --- 0.50761 0.51124 0.52065 0.52723 0.54389 Eigenvalues --- 0.54728 0.56207 0.60508 0.61393 0.61875 Eigenvalues --- 0.69188 0.79017 1.29645 Eigenvalue 1 is 2.20D-11 Eigenvector: D88 D87 D86 D85 D75 1 0.47726 0.47245 0.43699 0.43219 -0.11966 D77 D24 D23 D76 D79 1 -0.10507 -0.10226 -0.10215 -0.10160 -0.10008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.50053643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03903 0.96974 -0.00876 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00000 0.00000 2.74946 R13 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0.00000 0.00000 0.00000 0.00457 D92 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D93 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D94 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D95 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D96 3.13912 0.00000 -0.00000 -0.00000 -0.00000 3.13912 D97 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13403 0.00000 -0.00000 -0.00000 -0.00000 3.13403 D100 -0.00502 -0.00000 -0.00000 -0.00000 -0.00000 -0.00502 D101 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D104 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D105 0.00199 -0.00000 -0.00000 0.00000 0.00000 0.00199 D106 -3.14073 -0.00000 -0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.210841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649317 5.299965 7.297970 2 9 0 -1.111966 7.919101 3.843889 3 9 0 3.888076 9.620470 3.884626 4 8 0 3.115804 5.624273 4.903862 5 1 0 3.257100 5.387582 3.965576 6 7 0 5.254087 7.458837 0.949424 7 7 0 4.347786 6.054541 2.457116 8 7 0 4.950354 7.089330 3.081324 9 7 0 2.054747 7.542569 8.479400 10 7 0 -0.391122 9.414541 15.446013 11 6 0 4.553189 6.322044 1.180069 12 6 0 5.482228 7.915782 2.169081 13 6 0 4.939610 7.173813 4.533783 14 6 0 3.540213 6.926803 5.063322 15 6 0 2.419430 8.004977 4.927829 16 6 0 1.063707 7.508264 4.596289 17 6 0 0.116945 8.358537 4.155726 18 6 0 0.344910 9.789911 4.256578 19 6 0 1.632391 10.179343 4.202705 20 6 0 2.658109 9.344011 4.365649 21 6 0 3.076230 7.577505 6.296753 22 6 0 2.297372 6.917376 7.365218 23 6 0 1.011240 5.521770 8.873259 24 6 0 1.324753 6.764746 9.351564 25 6 0 0.953783 7.318421 10.667677 26 6 0 0.291933 6.537716 11.625004 27 6 0 -0.057157 7.071930 12.854927 28 6 0 0.257855 8.405322 13.143960 29 6 0 0.921870 9.194998 12.199107 30 6 0 1.265299 8.650041 10.970920 31 6 0 -0.101665 8.964294 14.419102 32 1 0 4.184369 5.675275 0.397234 33 1 0 6.010582 8.819247 2.437029 34 1 0 0.834917 6.457477 4.724286 35 1 0 -0.486975 10.425704 4.554535 36 1 0 3.703401 8.371728 6.689412 37 1 0 0.448308 4.732542 9.349584 38 1 0 0.048947 5.501796 11.415471 39 1 0 -0.568886 6.464277 13.592554 40 1 0 1.163477 10.226498 12.429715 41 1 0 1.779010 9.252222 10.231217 42 1 0 5.326250 8.148653 4.819806 43 1 0 5.585172 6.391771 4.942434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139575 0.000000 3 F 5.943881 5.281736 0.000000 4 O 2.826218 4.925831 4.195812 0.000000 5 H 3.701012 5.050954 4.280423 0.977940 0.000000 6 N 7.613089 7.008309 3.892821 4.855457 4.168360 7 N 5.593298 5.933685 3.868458 2.772990 1.977342 8 N 5.646129 6.166178 2.860140 2.972139 2.558311 9 N 2.566987 5.626527 5.365698 4.194064 5.144340 10 N 9.353274 11.720292 12.329623 11.738893 12.701432 11 C 6.848783 6.460690 4.317015 4.052110 3.211248 12 C 6.916589 6.803557 2.896615 4.281356 3.817117 13 C 4.688077 6.136203 2.741032 2.421633 2.518794 14 C 3.348991 4.910646 2.960772 1.379180 1.911649 15 C 3.678006 3.695004 2.419713 2.480577 2.911766 16 C 3.538164 2.338471 3.597907 2.802699 3.115455 17 C 4.645075 1.341853 3.985900 4.126628 4.327044 18 C 5.577738 2.406809 3.566663 5.044737 5.286402 19 C 5.778346 3.573365 2.345554 4.841569 5.065262 20 C 5.096124 4.063997 1.349307 3.786240 4.021465 21 C 2.868048 4.865616 3.263611 2.399339 3.203571 22 C 1.743708 5.002678 4.685250 2.898314 3.849534 23 C 1.714024 5.962363 7.068379 4.493975 5.398819 24 C 2.543261 6.132261 6.679311 4.928549 5.885526 25 C 3.989093 7.154874 7.740755 6.384829 7.345173 26 C 4.700824 8.026513 9.074639 7.347270 8.293483 27 C 6.077145 9.112032 10.125523 8.682329 9.635450 28 C 6.764246 9.412978 10.019499 9.154307 10.116569 29 C 6.302508 8.693335 8.837986 8.413324 9.367003 30 C 4.986085 7.548526 7.618153 7.027719 7.980336 31 C 8.197791 10.674655 11.283784 10.585256 11.547744 32 H 7.361215 6.705620 5.273922 4.631859 3.698061 33 H 7.418539 7.315751 2.691195 4.967179 4.657729 34 H 2.937164 2.588783 4.475637 2.434938 2.754503 35 H 6.193818 2.679307 4.498694 6.012968 6.304573 36 H 3.745041 5.611562 3.075758 3.328959 4.064922 37 H 2.444077 6.549908 8.098741 5.260719 6.107858 38 H 4.422187 8.032430 9.402979 7.198727 8.112104 39 H 6.774795 9.871571 11.138668 9.475015 10.415188 40 H 7.130328 9.177044 8.989397 9.034961 9.971962 41 H 4.923525 7.136730 6.697983 6.582533 7.508558 42 H 5.270309 6.515807 2.260343 3.356432 3.554519 43 H 4.715034 6.956378 3.797840 2.586179 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250904 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613634 6.142409 0.000000 10 N 15.679422 14.228784 13.668340 7.617103 0.000000 11 C 1.355269 1.320832 2.088358 7.811026 15.411908 12 C 1.322275 2.198668 1.340933 7.190761 14.595186 13 C 3.609399 2.432195 1.454953 4.901664 12.349670 14 C 4.488272 2.864494 2.437874 3.775628 11.377368 15 C 4.915411 3.691502 3.263981 3.600065 10.978081 16 C 5.555299 4.180257 4.192451 4.007728 11.111568 17 C 6.122096 5.108199 5.111465 4.807810 11.350941 18 C 6.361698 5.763166 5.466671 5.079992 11.219897 19 C 5.576887 5.237790 4.670605 5.041932 11.449520 20 C 4.686531 4.161505 3.462292 4.531246 11.492487 21 C 5.775039 4.321931 3.753617 2.410102 9.955209 22 C 7.085038 5.388705 5.041789 1.300436 8.874857 23 C 9.194626 7.251433 7.177770 2.308173 7.766684 24 C 9.301472 7.561516 7.250259 1.377886 6.863523 25 C 10.628113 8.973849 8.577752 2.459862 5.388412 26 C 11.808448 10.036611 9.746776 3.743270 4.831439 27 C 13.042240 11.338125 10.981748 4.881278 3.509001 28 C 13.212301 11.681710 11.180699 5.072602 2.595985 29 C 12.179398 10.793783 10.188056 4.224944 3.509209 30 C 10.851718 9.419300 8.846535 2.838555 4.832665 31 C 14.573357 13.090202 12.553231 6.476996 1.158039 32 H 2.151814 2.100871 3.128997 8.564080 16.167343 33 H 2.153130 3.226282 2.128805 7.334084 14.511025 34 H 5.897573 4.200317 4.476090 4.094666 11.189407 35 H 7.399927 6.846981 6.547235 5.493395 10.938736 36 H 6.015436 4.867948 4.027125 2.570918 9.722687 37 H 10.054396 8.028681 8.069322 3.351734 7.732542 38 H 11.851651 9.951767 9.798065 4.099818 5.634581 39 H 13.955103 12.179471 11.888594 5.847265 3.488691 40 H 12.497605 11.269329 10.562892 4.858274 3.489141 41 H 10.071945 8.789791 8.115202 2.463292 5.650657 42 H 3.932037 3.305300 2.070214 4.945978 12.132893 43 H 4.146369 2.796721 2.086459 5.128193 12.457063 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058511 3.623000 1.516489 0.000000 15 C 4.629352 4.123031 2.682800 1.561081 0.000000 16 C 5.025352 5.057740 3.890808 2.586367 1.481427 17 C 5.716826 5.738384 4.980422 3.819994 2.454095 18 C 6.261041 5.853379 5.294534 4.365569 2.817836 19 C 5.704923 4.907196 4.481129 3.867746 2.423448 20 C 4.782419 3.852323 3.153296 2.666036 1.471743 21 C 5.471567 4.789670 2.596771 1.469709 1.577363 22 C 6.610537 6.175756 3.881264 2.616002 2.671823 23 C 8.507116 8.406369 6.082137 4.783873 4.869880 24 C 8.797279 8.378397 6.037015 4.829446 4.722914 25 C 10.196235 9.648305 7.316583 6.184802 5.963668 26 C 11.282796 10.874406 8.502408 7.332011 7.178527 27 C 12.574575 12.065827 9.706673 8.583195 8.357209 28 C 12.881174 12.164773 9.877784 8.846277 8.505145 29 C 11.952386 11.092100 8.887329 7.932203 7.518664 30 C 10.587283 9.787441 7.557549 6.560830 6.186039 31 C 14.280096 13.503417 11.240099 10.244280 9.867141 32 H 1.080355 3.137475 4.463971 4.873770 5.391550 33 H 3.152771 1.080371 2.872422 4.072036 4.445615 34 H 5.138615 5.500293 4.171083 2.766558 2.224155 35 H 7.323271 6.900832 6.326377 5.359050 3.800849 36 H 5.939378 4.879089 2.758614 2.181423 2.210489 37 H 9.279953 9.329147 7.023072 5.722473 5.843463 38 H 11.212692 10.992889 8.606501 7.387109 7.346741 39 H 13.428539 13.008404 10.625832 9.478735 9.294151 40 H 12.381012 11.369768 9.269510 8.414310 7.924069 41 H 9.909858 8.972064 6.838855 5.934353 5.485588 42 H 4.145095 2.665502 1.087020 2.177647 2.912373 43 H 3.901953 3.166179 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635644 3.735154 4.064132 3.638581 2.650384 22 C 3.088372 4.139087 4.661245 4.591744 3.875062 23 C 4.716077 5.576929 6.322561 6.625171 6.135166 24 C 4.820125 5.567378 6.005880 6.185860 5.769731 25 C 6.075350 6.647379 6.897911 7.102200 6.835445 26 C 7.137256 7.690001 8.054395 8.375488 8.134637 27 C 8.345767 8.795554 9.026665 9.347275 9.197982 28 C 8.632311 8.989460 8.995011 9.218598 9.148831 29 C 7.788968 8.126718 7.985647 8.088030 8.024948 30 C 6.479214 6.917410 6.872322 6.948544 6.786098 31 C 9.998288 10.283560 10.205781 10.433507 10.432280 32 H 5.543504 6.153868 6.823944 6.425015 5.615817 33 H 5.554516 6.156390 6.029328 4.912843 3.903079 34 H 1.082996 2.110159 3.400585 3.841913 3.432890 35 H 3.304212 2.190193 1.088596 2.162451 3.331260 36 H 3.477745 4.391173 4.382851 3.706786 2.727241 37 H 5.538697 6.343012 7.178188 7.586834 7.140622 38 H 7.180313 7.801890 8.350166 8.741324 8.442177 39 H 9.202611 9.649472 9.952653 10.335212 10.190297 40 H 8.292244 8.546543 8.225620 8.240498 8.248750 41 H 5.941840 6.361817 6.167824 6.101148 5.931790 42 H 4.316171 5.255656 5.274913 4.260177 2.958736 43 H 4.670119 5.864178 6.283161 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539920 1.475239 0.000000 26 C 6.101125 4.723527 3.020206 2.507347 1.401436 27 C 7.285833 5.975333 4.404333 3.778570 2.422152 28 C 7.450689 6.306146 5.207816 4.267556 2.792427 29 C 6.488091 5.517794 4.955991 3.765228 2.422361 30 C 5.126172 4.131391 3.775024 2.485998 1.400789 31 C 8.831464 7.726742 6.621624 5.705491 4.230373 32 H 6.296886 7.325050 9.051812 9.462788 10.891217 33 H 5.004979 6.456941 8.791577 8.601672 9.775851 34 H 2.958142 3.053654 4.256832 4.663267 6.006601 35 H 4.883031 5.287805 6.704073 6.300513 7.007246 36 H 1.085502 2.132785 4.487669 3.915023 4.949388 37 H 4.931487 3.482850 1.080120 2.213146 2.946124 38 H 6.298752 4.843948 2.718317 2.735404 2.162881 39 H 8.231333 6.870258 5.065260 4.654261 3.406316 40 H 6.949029 6.155090 5.899662 4.635165 3.406708 41 H 4.468496 3.732848 4.043487 2.677251 2.147343 42 H 2.751395 4.143582 6.476906 6.201936 7.348833 43 H 3.087869 4.117739 6.093369 6.142533 7.422052 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428170 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437947 2.455449 3.722540 32 H 11.914599 13.233869 13.614319 12.740351 11.365431 33 H 11.060163 12.182084 12.161561 11.015187 9.765943 34 H 6.922513 8.202480 8.661295 7.960812 6.634230 35 H 8.106459 8.962648 8.855221 7.870131 6.884290 36 H 6.273897 7.337905 7.316701 6.226670 4.934887 37 H 2.908718 4.244486 5.284211 5.315784 4.317755 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616855 9.731576 9.749156 8.657221 7.387754 43 H 8.526220 9.741974 9.984976 9.069938 7.752660 31 32 33 34 35 31 C 0.000000 32 H 15.026660 0.000000 33 H 13.451791 4.168978 0.000000 34 H 10.057374 5.527571 6.131640 0.000000 35 H 9.979673 7.853099 7.020170 4.186052 0.000000 36 H 8.635842 6.862484 4.858613 3.969166 5.131838 37 H 6.626478 9.746356 9.768493 4.951591 7.501956 38 H 4.586216 11.770019 11.276480 6.804634 8.461946 39 H 2.674240 14.047506 13.163625 8.978691 9.868404 40 H 2.674211 13.214386 11.195024 8.584120 8.048735 41 H 4.599807 10.737202 8.879360 6.247255 6.223863 42 H 11.057758 5.194289 2.568196 4.800133 6.248913 43 H 11.347477 4.809829 3.514351 4.755715 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627758 2.240342 0.000000 39 H 8.339315 4.694293 2.459223 0.000000 40 H 6.545416 6.338945 4.959201 4.302043 0.000000 41 H 4.125886 4.793282 4.296658 4.958209 2.482235 42 H 2.485725 7.482180 8.852038 10.702843 8.919464 43 H 3.242411 6.968743 8.563998 10.616132 9.503468 41 42 43 41 H 0.000000 42 H 6.563851 0.000000 43 H 7.116198 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4424877643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000017 0.000014 -0.000009 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2222 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1788 1298. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000125 -0.000001105 2 9 0.000000342 0.000001462 -0.000000049 3 9 0.000000428 0.000001371 0.000000859 4 8 0.000000050 0.000000728 -0.000000590 5 1 0.000000165 0.000001264 -0.000001100 6 7 0.000000357 0.000002394 0.000000400 7 7 0.000000289 0.000001973 -0.000000733 8 7 0.000000484 0.000001669 0.000000257 9 7 -0.000000178 -0.000000678 -0.000000064 10 7 -0.000000540 -0.000003662 0.000000440 11 6 0.000000440 0.000002245 -0.000000626 12 6 0.000000250 0.000002124 0.000000383 13 6 0.000000182 0.000000943 -0.000000128 14 6 0.000000254 0.000000992 -0.000000072 15 6 -0.000000123 0.000000584 0.000000205 16 6 0.000000464 0.000000955 -0.000000152 17 6 0.000000012 0.000001422 0.000000080 18 6 0.000000359 0.000000990 0.000000813 19 6 0.000000288 0.000001284 0.000001127 20 6 0.000000063 0.000001195 0.000000921 21 6 0.000000031 0.000000223 0.000000055 22 6 -0.000000005 -0.000000178 -0.000000251 23 6 -0.000000149 -0.000000744 -0.000000883 24 6 -0.000000160 -0.000001056 -0.000000384 25 6 -0.000000349 -0.000001665 -0.000000151 26 6 -0.000000315 -0.000001879 -0.000000653 27 6 -0.000000383 -0.000002598 -0.000000451 28 6 -0.000000473 -0.000002566 0.000000233 29 6 -0.000000307 -0.000002388 0.000000466 30 6 -0.000000310 -0.000001706 0.000000382 31 6 -0.000000661 -0.000003212 0.000000672 32 1 0.000000428 0.000002727 -0.000000693 33 1 0.000000424 0.000001855 0.000000846 34 1 0.000000102 0.000001002 -0.000000555 35 1 0.000000242 0.000001072 0.000001014 36 1 0.000000019 0.000000073 0.000000513 37 1 -0.000000311 -0.000000977 -0.000001261 38 1 -0.000000435 -0.000001998 -0.000001176 39 1 -0.000000582 -0.000002815 -0.000000665 40 1 -0.000000341 -0.000002335 0.000001107 41 1 -0.000000201 -0.000001450 0.000000677 42 1 0.000000153 0.000000718 0.000000481 43 1 0.000000108 0.000000768 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000072 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 230 DE= -1.05D-11 DEPred=-2.21D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00027 0.00197 0.00265 0.00625 Eigenvalues --- 0.00641 0.01006 0.01217 0.01517 0.01673 Eigenvalues --- 0.01709 0.01813 0.01842 0.01935 0.01957 Eigenvalues --- 0.02058 0.02082 0.02084 0.02123 0.02156 Eigenvalues --- 0.02182 0.02197 0.02216 0.02260 0.02301 Eigenvalues --- 0.02409 0.02458 0.02637 0.02816 0.03095 Eigenvalues --- 0.03168 0.03519 0.03757 0.04442 0.05061 Eigenvalues --- 0.05239 0.05573 0.05917 0.06464 0.06964 Eigenvalues --- 0.07200 0.07808 0.08683 0.09494 0.10884 Eigenvalues --- 0.11113 0.12534 0.13319 0.13950 0.14640 Eigenvalues --- 0.14875 0.15280 0.15492 0.15713 0.15920 Eigenvalues --- 0.15999 0.16238 0.17553 0.18199 0.20476 Eigenvalues --- 0.20774 0.21020 0.22116 0.22407 0.22549 Eigenvalues --- 0.23077 0.23733 0.23812 0.24166 0.24322 Eigenvalues --- 0.24818 0.25263 0.26125 0.27776 0.28066 Eigenvalues --- 0.28907 0.29584 0.30132 0.31219 0.31465 Eigenvalues --- 0.32264 0.33119 0.33966 0.34249 0.34548 Eigenvalues --- 0.34850 0.35061 0.35281 0.35373 0.35414 Eigenvalues --- 0.35463 0.35581 0.35779 0.35883 0.36071 Eigenvalues --- 0.36215 0.36416 0.38706 0.39370 0.40984 Eigenvalues --- 0.42361 0.43282 0.44777 0.45439 0.45910 Eigenvalues --- 0.46037 0.47586 0.47997 0.48263 0.49288 Eigenvalues --- 0.50305 0.50687 0.51228 0.52580 0.52886 Eigenvalues --- 0.53770 0.56129 0.56572 0.59539 0.60388 Eigenvalues --- 0.61938 0.67504 1.28826 Eigenvalue 1 is 2.66D-10 Eigenvector: D85 D86 D87 D88 D57 1 0.32583 0.32044 0.29404 0.28865 -0.23005 D53 D55 D24 D23 D25 1 -0.21327 -0.20641 0.18997 0.18667 0.17151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.70916417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63676 0.36324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010319 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 3.29513 0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 0.00001 0.00001 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 0.00000 2.53574 R4 2.54982 0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00001 0.00001 2.60628 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53399 R12 2.74946 0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18837 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05417 -0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.95001 0.00000 -0.00000 -0.00002 -0.00002 2.94999 R22 2.77735 0.00000 0.00000 0.00001 0.00001 2.77736 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00002 0.00002 2.78121 R25 2.98078 0.00000 -0.00000 -0.00001 -0.00001 2.98077 R26 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54476 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 -0.00001 -0.00001 2.54388 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00001 -0.00001 2.51867 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00001 -0.00001 2.58557 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78779 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64710 R39 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04936 R41 2.64609 0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 0.00000 0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 0.00000 0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 -0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00001 0.00001 1.79479 A4 1.79501 0.00000 0.00000 0.00000 0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00001 -0.00001 2.27349 A8 1.94956 -0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 -0.00001 -0.00001 1.99856 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 0.00000 0.00000 0.00001 0.00001 1.92406 A16 1.88822 -0.00000 -0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 -0.00000 0.00000 0.00001 0.00001 1.90418 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96320 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 -0.00000 -0.00001 -0.00001 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00000 -0.00000 1.97950 A22 2.00568 -0.00000 -0.00000 -0.00000 -0.00000 2.00568 A23 2.00206 0.00000 -0.00000 -0.00000 -0.00000 2.00206 A24 2.11731 0.00000 0.00000 0.00001 0.00001 2.11733 A25 2.10861 -0.00000 0.00000 -0.00001 -0.00001 2.10860 A26 2.03184 -0.00000 0.00000 0.00002 0.00002 2.03186 A27 2.14731 0.00000 -0.00000 -0.00001 -0.00001 2.14730 A28 1.94764 0.00000 -0.00000 -0.00001 -0.00001 1.94763 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.10662 -0.00000 -0.00000 -0.00001 -0.00001 2.10661 A31 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 0.00000 0.00000 2.08177 A37 2.01782 0.00000 -0.00000 -0.00002 -0.00002 2.01780 A38 2.06518 -0.00000 0.00000 0.00001 0.00001 2.06519 A39 2.18079 -0.00000 0.00000 0.00001 0.00001 2.18080 A40 2.15296 -0.00000 0.00000 0.00003 0.00003 2.15299 A41 2.06056 0.00000 0.00000 0.00001 0.00001 2.06057 A42 2.12883 -0.00000 0.00000 0.00002 0.00002 2.12885 A43 2.08531 -0.00000 -0.00000 -0.00003 -0.00003 2.08528 A44 2.18386 0.00000 0.00000 0.00001 0.00001 2.18387 A45 2.03210 0.00000 0.00000 -0.00000 -0.00000 2.03209 A46 2.12829 -0.00000 0.00000 0.00001 0.00001 2.12830 A47 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A48 1.94959 -0.00000 -0.00000 -0.00001 -0.00001 1.94958 A49 1.99285 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 0.00000 -0.00000 -0.00001 -0.00001 1.93215 A53 2.09990 0.00000 0.00000 0.00001 0.00001 2.09991 A54 2.25113 -0.00000 -0.00000 -0.00001 -0.00001 2.25113 A55 1.99649 0.00000 0.00000 0.00001 0.00001 1.99649 A56 2.07837 0.00000 0.00000 0.00001 0.00001 2.07838 A57 2.20832 -0.00000 -0.00000 -0.00002 -0.00002 2.20830 A58 2.11660 -0.00000 -0.00000 -0.00002 -0.00002 2.11658 A59 2.08747 0.00000 0.00000 0.00001 0.00001 2.08747 A60 2.07912 0.00000 0.00000 0.00001 0.00001 2.07913 A61 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 -0.00000 -0.00001 -0.00001 2.10129 A63 2.07525 0.00000 0.00000 0.00002 0.00002 2.07527 A64 2.08710 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00001 -0.00001 2.10619 A74 2.07835 0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14164 0.00000 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0.00002 -3.13694 D19 0.00020 0.00000 0.00000 0.00005 0.00005 0.00026 D20 -0.82721 -0.00000 -0.00000 -0.00003 -0.00003 -0.82724 D21 -2.98055 -0.00000 -0.00000 -0.00003 -0.00003 -2.98058 D22 1.22567 -0.00000 -0.00000 -0.00002 -0.00003 1.22565 D23 2.30628 -0.00000 -0.00000 -0.00007 -0.00008 2.30620 D24 0.15294 -0.00000 -0.00000 -0.00008 -0.00008 0.15286 D25 -1.92402 -0.00000 -0.00000 -0.00007 -0.00007 -1.92409 D26 -0.00562 0.00000 0.00000 0.00002 0.00002 -0.00560 D27 -3.13539 0.00000 -0.00000 0.00001 0.00001 -3.13539 D28 -0.00157 -0.00000 0.00000 -0.00003 -0.00003 -0.00160 D29 -3.13791 0.00000 -0.00000 -0.00001 -0.00001 -3.13792 D30 1.20810 -0.00000 -0.00000 -0.00002 -0.00002 1.20807 D31 -1.29143 0.00000 -0.00000 -0.00004 -0.00004 -1.29147 D32 -2.59554 -0.00000 -0.00000 -0.00004 -0.00004 -2.59557 D33 -2.96605 0.00000 -0.00000 -0.00002 -0.00002 -2.96607 D34 0.81761 0.00000 -0.00000 -0.00003 -0.00004 0.81757 D35 -0.48650 0.00000 -0.00000 -0.00004 -0.00004 -0.48653 D36 -0.86381 -0.00000 -0.00000 -0.00004 -0.00004 -0.86384 D37 2.91985 -0.00000 -0.00000 -0.00005 -0.00005 2.91980 D38 1.61575 -0.00000 -0.00000 -0.00005 -0.00005 1.61570 D39 -0.03983 0.00000 -0.00000 0.00000 0.00000 -0.03982 D40 -2.56006 0.00000 -0.00000 -0.00000 -0.00000 -2.56006 D41 2.45083 -0.00000 -0.00000 0.00002 0.00002 2.45085 D42 -0.06940 -0.00000 -0.00000 0.00001 0.00001 -0.06938 D43 0.07408 0.00000 0.00000 0.00001 0.00001 0.07409 D44 2.66964 0.00000 0.00000 0.00000 0.00000 2.66964 D45 -2.39756 0.00000 0.00000 0.00003 0.00003 -2.39754 D46 0.19800 0.00000 0.00000 0.00002 0.00002 0.19802 D47 -2.86956 -0.00000 -0.00000 -0.00006 -0.00006 -2.86962 D48 0.28713 0.00000 -0.00000 -0.00004 -0.00004 0.28710 D49 -0.28055 0.00000 -0.00000 -0.00005 -0.00005 -0.28060 D50 2.87615 0.00000 -0.00000 -0.00003 -0.00003 2.87612 D51 2.30013 -0.00000 -0.00000 -0.00007 -0.00008 2.30005 D52 -0.82636 0.00000 -0.00000 -0.00005 -0.00005 -0.82641 D53 0.06117 0.00000 0.00000 0.00011 0.00011 0.06128 D54 3.06601 0.00000 0.00000 0.00007 0.00007 3.06608 D55 -2.48519 0.00000 0.00000 0.00010 0.00010 -2.48509 D56 0.51966 0.00000 0.00000 0.00005 0.00005 0.51971 D57 1.22830 0.00000 0.00000 0.00012 0.00012 1.22842 D58 -2.05003 0.00000 0.00000 0.00007 0.00007 -2.04996 D59 -0.20680 -0.00000 0.00000 0.00002 0.00002 -0.20678 D60 -2.55869 -0.00000 0.00000 0.00002 0.00002 -2.55867 D61 2.32188 -0.00000 -0.00000 -0.00000 -0.00000 2.32188 D62 -0.03001 -0.00000 -0.00000 -0.00000 -0.00000 -0.03001 D63 3.13388 0.00000 0.00000 0.00001 0.00001 3.13390 D64 -0.21012 0.00000 0.00000 0.00002 0.00002 -0.21010 D65 -0.02292 0.00000 -0.00000 -0.00001 -0.00001 -0.02293 D66 2.91627 -0.00000 -0.00000 -0.00000 -0.00000 2.91626 D67 -2.83403 -0.00000 -0.00000 0.00001 0.00001 -2.83401 D68 0.50738 -0.00000 0.00000 0.00004 0.00004 0.50742 D69 0.50585 0.00000 0.00000 0.00001 0.00001 0.50586 D70 -2.43593 0.00000 0.00000 0.00003 0.00003 -2.43589 D71 -0.27011 0.00000 -0.00000 -0.00000 -0.00000 -0.27011 D72 2.65667 0.00000 -0.00000 -0.00003 -0.00003 2.65664 D73 2.74735 -0.00000 -0.00000 -0.00008 -0.00008 2.74727 D74 -0.25195 -0.00000 -0.00000 -0.00003 -0.00003 -0.25198 D75 -0.11179 -0.00000 -0.00000 -0.00007 -0.00007 -0.11187 D76 3.01654 -0.00000 -0.00000 -0.00005 -0.00005 3.01649 D77 1.20784 -0.00000 -0.00000 -0.00007 -0.00007 1.20777 D78 -1.94701 -0.00000 -0.00000 -0.00005 -0.00005 -1.94706 D79 -2.72921 -0.00000 -0.00000 -0.00006 -0.00006 -2.72928 D80 0.39912 -0.00000 -0.00000 -0.00004 -0.00005 0.39907 D81 0.00799 0.00000 -0.00000 0.00003 0.00003 0.00801 D82 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13307 0.00000 -0.00000 0.00005 0.00005 -3.13303 D84 0.00280 0.00000 -0.00000 0.00002 0.00002 0.00282 D85 -3.06468 -0.00000 -0.00001 0.00015 0.00014 -3.06454 D86 0.07825 -0.00000 -0.00001 0.00015 0.00014 0.07839 D87 0.08287 -0.00000 -0.00001 0.00018 0.00017 0.08304 D88 -3.05739 -0.00000 -0.00001 0.00018 0.00017 -3.05722 D89 -3.13569 -0.00000 -0.00000 0.00002 0.00002 -3.13567 D90 0.01121 -0.00000 -0.00000 0.00002 0.00002 0.01123 D91 0.00457 -0.00000 -0.00000 0.00002 0.00002 0.00459 D92 -3.13171 -0.00000 -0.00000 0.00002 0.00002 -3.13169 D93 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13673 D94 -0.00378 -0.00000 0.00000 -0.00002 -0.00001 -0.00380 D95 -0.00355 0.00000 0.00000 -0.00001 -0.00000 -0.00355 D96 3.13912 -0.00000 0.00000 -0.00002 -0.00002 3.13910 D97 -0.00233 0.00000 0.00000 -0.00001 -0.00001 -0.00234 D98 -3.14138 -0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D99 3.13403 0.00000 0.00000 -0.00002 -0.00001 3.13401 D100 -0.00502 0.00000 0.00000 -0.00002 -0.00001 -0.00504 D101 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D102 -3.14108 -0.00000 -0.00000 -0.00001 -0.00001 -3.14109 D103 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D104 -0.00202 0.00000 0.00000 -0.00001 -0.00001 -0.00203 D105 0.00199 0.00000 -0.00000 0.00001 0.00001 0.00200 D106 -3.14073 0.00000 -0.00000 0.00001 0.00001 -3.14072 D107 -3.14109 0.00000 0.00000 0.00002 0.00002 -3.14108 D108 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00062 D109 0.00030 -0.00000 -0.00000 -0.00001 -0.00001 0.00029 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D112 0.00036 0.00000 -0.00000 0.00001 0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.098736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649160 5.300036 7.297921 2 9 0 -1.112005 7.919186 3.843884 3 9 0 3.888043 9.620433 3.884475 4 8 0 3.115760 5.624280 4.903832 5 1 0 3.257094 5.387577 3.965552 6 7 0 5.254186 7.458770 0.949456 7 7 0 4.347902 6.054455 2.457135 8 7 0 4.950407 7.089281 3.081347 9 7 0 2.054717 7.542600 8.479381 10 7 0 -0.391052 9.414446 15.446077 11 6 0 4.553336 6.321946 1.180090 12 6 0 5.482261 7.915751 2.169113 13 6 0 4.939591 7.173805 4.533801 14 6 0 3.540177 6.926813 5.063297 15 6 0 2.419406 8.004981 4.927785 16 6 0 1.063677 7.508293 4.596231 17 6 0 0.116918 8.358595 4.155718 18 6 0 0.344904 9.789964 4.256621 19 6 0 1.632391 10.179353 4.202722 20 6 0 2.658109 9.344019 4.365600 21 6 0 3.076172 7.577522 6.296722 22 6 0 2.297302 6.917409 7.365187 23 6 0 1.011115 5.521846 8.873227 24 6 0 1.324713 6.764791 9.351547 25 6 0 0.953785 7.318446 10.667678 26 6 0 0.292076 6.537675 11.625045 27 6 0 -0.057001 7.071861 12.854986 28 6 0 0.257898 8.405284 13.143992 29 6 0 0.921790 9.195019 12.199101 30 6 0 1.265195 8.650095 10.970893 31 6 0 -0.101615 8.964229 14.419148 32 1 0 4.184574 5.675147 0.397252 33 1 0 6.010576 8.819238 2.437064 34 1 0 0.834874 6.457505 4.724195 35 1 0 -0.486951 10.425760 4.554648 36 1 0 3.703341 8.371745 6.689387 37 1 0 0.448122 4.732656 9.349546 38 1 0 0.049198 5.501727 11.415519 39 1 0 -0.568632 6.464164 13.592644 40 1 0 1.163315 10.226541 12.429697 41 1 0 1.778811 9.252321 10.231158 42 1 0 5.326220 8.148654 4.819812 43 1 0 5.585138 6.391780 4.942512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139490 0.000000 3 F 5.943908 5.281701 0.000000 4 O 2.826254 4.925858 4.195801 0.000000 5 H 3.701053 5.051027 4.280390 0.977943 0.000000 6 N 7.613105 7.008430 3.892745 4.855441 4.168340 7 N 5.593351 5.933876 3.868458 2.773004 1.977350 8 N 5.646160 6.166282 2.860133 2.972138 2.558305 9 N 2.566986 5.626525 5.365784 4.194081 5.144364 10 N 9.353250 11.720344 12.329790 11.738910 12.701460 11 C 6.848824 6.460887 4.316981 4.052112 3.211244 12 C 6.916596 6.803618 2.896539 4.281338 3.817097 13 C 4.688103 6.136236 2.741052 2.421634 2.518792 14 C 3.349015 4.910659 2.960780 1.379185 1.911655 15 C 3.677983 3.695006 2.419726 2.480568 2.911772 16 C 3.538124 2.338472 3.597885 2.802707 3.115488 17 C 4.644996 1.341854 3.985874 4.126645 4.327102 18 C 5.577639 2.406812 3.566661 5.044745 5.286453 19 C 5.778259 3.573349 2.345558 4.841552 5.065276 20 C 5.096105 4.064000 1.349305 3.786238 4.021474 21 C 2.868050 4.865591 3.263672 2.399347 3.203583 22 C 1.743706 5.002650 4.685312 2.898331 3.849558 23 C 1.714028 5.962313 7.068436 4.494010 5.398863 24 C 2.543256 6.132257 6.679389 4.928568 5.885555 25 C 3.989084 7.154896 7.740857 6.384846 7.345201 26 C 4.700790 8.026611 9.074735 7.347257 8.293485 27 C 6.077114 9.112132 10.125644 8.682324 9.635458 28 C 6.764224 9.413020 10.019641 9.154321 10.116595 29 C 6.302502 8.693315 8.838136 8.413361 9.367048 30 C 4.986085 7.548481 7.618282 7.027758 7.980381 31 C 8.197768 10.674700 11.283941 10.585273 11.547772 32 H 7.361268 6.705873 5.273892 4.631869 3.698065 33 H 7.418535 7.315763 2.691107 4.967158 4.657707 34 H 2.937153 2.588783 4.475610 2.434948 2.754529 35 H 6.193672 2.679326 4.498696 6.012958 6.304617 36 H 3.745046 5.611529 3.075852 3.328967 4.064932 37 H 2.444089 6.549831 8.098791 5.260765 6.107915 38 H 4.422123 8.032569 9.403037 7.198673 8.112067 39 H 6.774757 9.871710 11.138785 9.474999 10.415186 40 H 7.130331 9.176990 8.989568 9.035015 9.972022 41 H 4.923540 7.136619 6.698116 6.582592 7.508620 42 H 5.270334 6.515813 2.260385 3.356435 3.554516 43 H 4.715059 6.956413 3.797864 2.586191 2.717106 6 7 8 9 10 6 N 0.000000 7 N 2.250899 0.000000 8 N 2.184895 1.350376 0.000000 9 N 8.181895 6.613677 6.142417 0.000000 10 N 15.679458 14.228838 13.668362 7.617115 0.000000 11 C 1.355269 1.320832 2.088360 7.811065 15.411973 12 C 1.322276 2.198670 1.340930 7.190743 14.595193 13 C 3.609391 2.432197 1.454951 4.901644 12.349656 14 C 4.488261 2.864526 2.437881 3.775635 11.377390 15 C 4.915427 3.691580 3.264016 3.600087 10.978148 16 C 5.555339 4.180372 4.192506 4.007767 11.111653 17 C 6.122199 5.108372 5.111559 4.807803 11.350994 18 C 6.361828 5.763347 5.466774 5.079942 11.219918 19 C 5.576981 5.237925 4.670680 5.041888 11.449560 20 C 4.686557 4.161595 3.462337 4.531267 11.492576 21 C 5.775042 4.321974 3.753634 2.410101 9.955231 22 C 7.085043 5.388749 5.041803 1.300438 8.874865 23 C 9.194644 7.251487 7.177795 2.308174 7.766644 24 C 9.301479 7.561559 7.250266 1.377885 6.863513 25 C 10.628122 8.973891 8.577757 2.459866 5.388404 26 C 11.808436 10.036623 9.746748 3.743258 4.831435 27 C 13.042241 11.338147 10.981732 4.881277 3.508996 28 C 13.212324 11.681757 11.180712 5.072611 2.595985 29 C 12.179439 10.793855 10.188097 4.224965 3.509210 30 C 10.851752 9.419369 8.846573 2.838578 4.832665 31 C 14.573388 13.090254 12.553250 6.477008 1.158038 32 H 2.151816 2.100873 3.129000 8.564139 16.167431 33 H 2.153131 3.226284 2.128805 7.334045 14.511014 34 H 5.897585 4.200402 4.476125 4.094737 11.189511 35 H 7.400074 6.847166 6.547333 5.493289 10.938701 36 H 6.015435 4.867982 4.027138 2.570899 9.722700 37 H 10.054425 8.028746 8.069359 3.351734 7.732469 38 H 11.851599 9.951735 9.797990 4.099778 5.634589 39 H 13.955094 12.179480 11.888562 5.847259 3.488684 40 H 12.497668 11.269423 10.562959 4.858306 3.489141 41 H 10.071994 8.789881 8.115267 2.463330 5.650661 42 H 3.932020 3.305301 2.070209 4.945956 12.132887 43 H 4.146383 2.796719 2.086462 5.128129 12.456976 11 12 13 14 15 11 C 0.000000 12 C 2.093152 0.000000 13 C 3.481700 2.537070 0.000000 14 C 4.058528 3.622980 1.516486 0.000000 15 C 4.629415 4.123022 2.682799 1.561069 0.000000 16 C 5.025451 5.057747 3.890822 2.586373 1.481428 17 C 5.717001 5.738433 4.980447 3.820000 2.454095 18 C 6.261237 5.853444 5.294551 4.365562 2.817833 19 C 5.705069 4.907236 4.481128 3.867719 2.423427 20 C 4.782498 3.852316 3.153297 2.666029 1.471752 21 C 5.471600 4.789658 2.596769 1.469715 1.577356 22 C 6.610574 6.175745 3.881259 2.616013 2.671825 23 C 8.507165 8.406371 6.082148 4.783896 4.869883 24 C 8.797319 8.378382 6.036996 4.829454 4.722933 25 C 10.196279 9.648289 7.316558 6.184812 5.963703 26 C 11.282817 10.874363 8.502341 7.331994 7.178567 27 C 12.574608 12.065797 9.706619 8.583190 8.357261 28 C 12.881228 12.164768 9.877762 8.846292 8.505200 29 C 11.952459 11.092118 8.887343 7.932239 7.518716 30 C 10.587350 9.787453 7.557564 6.560865 6.186076 31 C 14.280157 13.503420 11.240083 10.244300 9.867202 32 H 1.080356 3.137481 4.463974 4.873796 5.391630 33 H 3.152776 1.080371 2.872414 4.072007 4.445583 34 H 5.138678 5.500284 4.171095 2.766569 2.224157 35 H 7.323485 6.900900 6.326375 5.359022 3.800831 36 H 5.939404 4.879074 2.758610 2.181426 2.210486 37 H 9.280012 9.329162 7.023098 5.722505 5.843461 38 H 11.212673 10.992803 8.606384 7.387053 7.346759 39 H 13.428562 13.008362 10.625759 9.478719 9.294206 40 H 12.381105 11.369812 9.269554 8.414365 7.924126 41 H 9.909940 8.972098 6.838907 5.934407 5.485616 42 H 4.145092 2.665482 1.087021 2.177642 2.912364 43 H 3.901962 3.166198 1.093315 2.117242 3.553097 16 17 18 19 20 16 C 0.000000 17 C 1.346632 0.000000 18 C 2.416194 1.452921 0.000000 19 C 2.759139 2.369393 1.346161 0.000000 20 C 2.442396 2.733636 2.358318 1.332820 0.000000 21 C 2.635641 3.735125 4.064079 3.638525 2.650381 22 C 3.088380 4.139055 4.661181 4.591684 3.875066 23 C 4.716082 5.576883 6.322477 6.625101 6.135169 24 C 4.820163 5.567371 6.005828 6.185814 5.769751 25 C 6.075409 6.647396 6.897883 7.102179 6.835485 26 C 7.137346 7.690077 8.054430 8.375508 8.134693 27 C 8.345863 8.795635 9.026710 9.347310 9.198054 28 C 8.632387 8.989501 8.995014 9.218615 9.148902 29 C 7.789019 8.126712 7.985596 8.088012 8.025007 30 C 6.479247 6.917378 6.872240 6.948496 6.786136 31 C 9.998368 10.283606 10.205791 10.433535 10.432360 32 H 5.543631 6.154087 6.824186 6.425194 5.615915 33 H 5.554492 6.156392 6.029340 4.912837 3.903035 34 H 1.082996 2.110158 3.400585 3.841889 3.432891 35 H 3.304209 2.190200 1.088595 2.162447 3.331263 36 H 3.477741 4.391136 4.382784 3.706721 2.727235 37 H 5.538689 6.342947 7.178085 7.586751 7.140618 38 H 7.180402 7.801987 8.350224 8.741346 8.442215 39 H 9.202722 9.649581 9.952729 10.335267 10.190376 40 H 8.292286 8.546514 8.225543 8.240472 8.248813 41 H 5.941840 6.361730 6.167677 6.101054 5.931808 42 H 4.316170 5.255655 5.274902 4.260154 2.958719 43 H 4.670131 5.864199 6.283165 5.524238 4.197147 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889556 2.424059 0.000000 24 C 3.613876 2.216946 1.368227 0.000000 25 C 4.865892 3.587802 2.539904 1.475236 0.000000 26 C 6.101107 4.723508 3.020170 2.507332 1.401433 27 C 7.285828 5.975324 4.404295 3.778559 2.422149 28 C 7.450702 6.306151 5.207781 4.267546 2.792420 29 C 6.488123 5.517814 4.955968 3.765225 2.422356 30 C 5.126200 4.131412 3.775010 2.486000 1.400787 31 C 8.831483 7.726749 6.621587 5.705482 4.230366 32 H 6.296931 7.325102 9.051878 9.462850 10.891285 33 H 5.004952 6.456914 8.791564 8.601636 9.775813 34 H 2.958158 3.053694 4.256875 4.663342 6.006692 35 H 4.882943 5.287696 6.703932 6.300402 7.007158 36 H 1.085503 2.132778 4.487668 3.915006 4.949373 37 H 4.931495 3.482857 1.080121 2.213140 2.946096 38 H 6.298697 4.843896 2.718260 2.735370 2.162872 39 H 8.231320 6.870243 5.065220 4.654249 3.406314 40 H 6.949079 6.155124 5.899644 4.635167 3.406703 41 H 4.468544 3.732886 4.043486 2.677261 2.147344 42 H 2.751394 4.143578 6.476915 6.201916 7.348807 43 H 3.087844 4.117706 6.093357 6.142472 7.421973 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407557 1.400251 0.000000 29 C 2.790620 2.428171 1.399019 0.000000 30 C 2.416028 2.790847 2.407683 1.386854 0.000000 31 C 3.721581 2.455535 1.437947 2.455449 3.722541 32 H 11.914648 13.233930 13.614397 12.740444 11.365517 33 H 11.060098 12.182032 12.161537 11.015186 9.765935 34 H 6.922629 8.202599 8.661393 7.960890 6.634295 35 H 8.106455 8.962651 8.855166 7.870003 6.884127 36 H 6.273856 7.337880 7.316702 6.226697 4.934909 37 H 2.908667 4.244425 5.284147 5.315733 4.317720 38 H 1.084472 2.132760 3.385531 3.875026 3.404198 39 H 2.148875 1.084067 2.156939 3.408942 3.874892 40 H 3.874823 3.409112 2.155684 1.084226 2.150272 41 H 3.394496 3.874156 3.393413 2.147224 1.083368 42 H 8.616790 9.731524 9.749140 8.657240 7.387772 43 H 8.526081 9.741842 9.984887 9.069899 7.752631 31 32 33 34 35 31 C 0.000000 32 H 15.026744 0.000000 33 H 13.451775 4.168983 0.000000 34 H 10.057475 5.527658 6.131609 0.000000 35 H 9.979625 7.853370 7.020181 4.186051 0.000000 36 H 8.635852 6.862521 4.858584 3.969181 5.131729 37 H 6.626409 9.746431 9.768492 4.951621 7.501790 38 H 4.586224 11.770031 11.276372 6.804750 8.461981 39 H 2.674236 14.047558 13.163560 8.978823 9.868449 40 H 2.674209 13.214497 11.195051 8.584187 8.048569 41 H 4.599811 10.737298 8.879375 6.247292 6.223617 42 H 11.057749 5.194287 2.568173 4.800136 6.248878 43 H 11.347392 4.809836 3.514373 4.755732 7.300254 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.627677 2.240281 0.000000 39 H 8.339279 4.694230 2.459242 0.000000 40 H 6.545469 6.338897 4.959202 4.302042 0.000000 41 H 4.125939 4.793260 4.296653 4.958214 2.482240 42 H 2.485722 7.482203 8.851923 10.702774 8.919515 43 H 3.242375 6.968757 8.563800 10.615975 9.503466 41 42 43 41 H 0.000000 42 H 6.563906 0.000000 43 H 7.116221 1.780084 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278177 0.0637799 0.0619107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4396007757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000188 0.000103 -0.000071 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2908 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2003 1915. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000001258 -0.000000740 2 9 0.000001253 0.000001970 0.000000041 3 9 0.000000526 0.000002203 0.000001530 4 8 0.000001041 0.000001583 -0.000001611 5 1 0.000000002 0.000001794 0.000001366 6 7 0.000000790 0.000004163 -0.000002163 7 7 0.000000637 0.000001286 0.000000783 8 7 -0.000002926 0.000000402 0.000001371 9 7 0.000002812 -0.000001691 0.000000192 10 7 -0.000001754 -0.000002419 0.000002165 11 6 0.000001128 0.000004217 0.000001541 12 6 0.000002459 -0.000000678 -0.000002738 13 6 0.000001807 0.000001502 0.000002083 14 6 -0.000003164 -0.000002478 0.000000364 15 6 0.000004342 0.000004486 -0.000001718 16 6 -0.000001213 0.000001155 0.000000387 17 6 -0.000001943 -0.000000903 -0.000000246 18 6 -0.000000252 0.000002300 0.000001569 19 6 0.000001858 0.000003611 -0.000000320 20 6 -0.000002634 -0.000002763 0.000001962 21 6 0.000001995 0.000000297 0.000000021 22 6 -0.000002147 0.000000732 0.000000673 23 6 0.000000904 -0.000003038 -0.000004081 24 6 -0.000002261 0.000001400 -0.000000798 25 6 0.000000187 -0.000001838 -0.000001354 26 6 -0.000001529 -0.000002310 0.000000382 27 6 -0.000000959 -0.000004734 -0.000001545 28 6 -0.000000836 -0.000000500 0.000000579 29 6 -0.000000699 -0.000001826 0.000000197 30 6 0.000001092 -0.000000906 0.000001313 31 6 0.000001552 -0.000004871 -0.000000959 32 1 0.000000496 0.000003060 -0.000000473 33 1 -0.000000308 0.000002187 0.000000866 34 1 0.000000232 0.000000706 -0.000000897 35 1 -0.000000105 0.000001013 0.000000818 36 1 -0.000000251 -0.000000720 0.000000273 37 1 0.000000778 -0.000001143 -0.000002348 38 1 -0.000000659 -0.000000808 0.000000863 39 1 -0.000000311 -0.000002987 -0.000000670 40 1 -0.000000488 -0.000002308 0.000000981 41 1 -0.000000949 -0.000001922 0.000001207 42 1 0.000000002 0.000001127 0.000000486 43 1 -0.000000112 0.000000908 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004871 RMS 0.000001792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003904 RMS 0.000000963 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= 7.00D-10 DEPred=-1.10D-11 R=-6.37D+01 Trust test=-6.37D+01 RLast= 5.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00186 0.00248 0.00264 0.00573 Eigenvalues --- 0.00688 0.01051 0.01310 0.01610 0.01684 Eigenvalues --- 0.01724 0.01814 0.01832 0.01931 0.02000 Eigenvalues --- 0.02070 0.02082 0.02100 0.02129 0.02159 Eigenvalues --- 0.02185 0.02204 0.02239 0.02304 0.02330 Eigenvalues --- 0.02421 0.02460 0.02625 0.02856 0.03104 Eigenvalues --- 0.03174 0.03503 0.03763 0.04532 0.05135 Eigenvalues --- 0.05481 0.05589 0.06031 0.06498 0.06990 Eigenvalues --- 0.07150 0.07785 0.08648 0.09708 0.11128 Eigenvalues --- 0.11851 0.12774 0.13079 0.13958 0.14610 Eigenvalues --- 0.14942 0.15084 0.15406 0.15719 0.15926 Eigenvalues --- 0.16006 0.16086 0.17379 0.18144 0.20588 Eigenvalues --- 0.20837 0.21653 0.22129 0.22487 0.22613 Eigenvalues --- 0.23448 0.23667 0.23817 0.24110 0.24311 Eigenvalues --- 0.24886 0.25976 0.26526 0.27727 0.27916 Eigenvalues --- 0.28895 0.29607 0.29888 0.31217 0.31517 Eigenvalues --- 0.32242 0.33140 0.34088 0.34401 0.34618 Eigenvalues --- 0.34929 0.35063 0.35250 0.35373 0.35407 Eigenvalues --- 0.35463 0.35551 0.35806 0.35882 0.36089 Eigenvalues --- 0.36213 0.36747 0.38024 0.38668 0.40684 Eigenvalues --- 0.42664 0.43463 0.44839 0.45739 0.45933 Eigenvalues --- 0.46267 0.47108 0.48036 0.48550 0.49433 Eigenvalues --- 0.50205 0.51200 0.51435 0.52343 0.52777 Eigenvalues --- 0.53429 0.55816 0.56608 0.59653 0.60630 Eigenvalues --- 0.61348 0.67402 1.28890 Eigenvalue 1 is 1.22D-09 Eigenvector: D87 D88 D85 D86 D76 1 0.48373 0.48367 0.46768 0.46763 -0.08493 D78 D75 D24 D77 D25 1 -0.07986 -0.07865 0.07706 -0.07359 0.07344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.13067665D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05608 0.80914 0.13479 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00001 -0.00000 -0.00001 3.23904 R3 2.53574 -0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60628 -0.00000 -0.00001 0.00000 -0.00001 2.60627 R7 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18837 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.94999 0.00000 0.00002 0.00000 0.00002 2.95001 R22 2.77736 -0.00000 -0.00001 -0.00000 -0.00001 2.77735 R23 2.79949 0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78121 -0.00000 -0.00002 -0.00000 -0.00002 2.78119 R25 2.98077 0.00000 0.00001 0.00000 0.00001 2.98078 R26 2.54476 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54388 0.00000 0.00001 0.00000 0.00001 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00001 0.00000 0.00001 2.51868 R32 2.79271 -0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58557 0.00000 0.00001 0.00000 0.00001 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78779 0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64832 0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79479 -0.00000 -0.00001 0.00000 -0.00001 1.79479 A4 1.79501 -0.00000 -0.00000 0.00000 -0.00000 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 0.00001 0.00000 0.00001 2.27350 A8 1.94956 -0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99856 0.00000 0.00001 -0.00000 0.00001 1.99857 A10 2.15963 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A15 1.92406 -0.00000 -0.00001 -0.00000 -0.00001 1.92404 A16 1.88822 0.00000 0.00000 0.00000 0.00000 1.88822 A17 1.90418 -0.00000 -0.00001 0.00000 -0.00001 1.90417 A18 1.96320 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A20 1.91039 0.00000 0.00001 -0.00000 0.00001 1.91039 A21 1.97950 0.00000 0.00000 0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 -0.00000 0.00000 2.00568 A23 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11733 -0.00000 -0.00001 -0.00000 -0.00001 2.11731 A25 2.10860 0.00000 0.00001 0.00000 0.00001 2.10861 A26 2.03186 -0.00000 -0.00002 0.00000 -0.00002 2.03184 A27 2.14730 0.00000 0.00001 0.00000 0.00001 2.14731 A28 1.94763 -0.00000 0.00001 0.00000 0.00001 1.94764 A29 2.07649 -0.00000 -0.00000 -0.00000 -0.00000 2.07649 A30 2.10661 0.00000 0.00001 -0.00000 0.00001 2.10661 A31 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A32 2.08542 -0.00000 -0.00000 0.00000 -0.00000 2.08542 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01780 -0.00000 0.00002 0.00000 0.00002 2.01782 A38 2.06519 -0.00000 -0.00001 -0.00000 -0.00001 2.06518 A39 2.18080 0.00000 -0.00001 -0.00000 -0.00001 2.18079 A40 2.15299 -0.00000 -0.00003 -0.00000 -0.00003 2.15296 A41 2.06057 -0.00000 -0.00001 -0.00000 -0.00001 2.06056 A42 2.12885 -0.00000 -0.00002 -0.00000 -0.00002 2.12883 A43 2.08528 0.00000 0.00003 0.00000 0.00003 2.08531 A44 2.18387 -0.00000 -0.00001 -0.00000 -0.00001 2.18386 A45 2.03209 0.00000 0.00000 0.00000 0.00000 2.03210 A46 2.12830 -0.00000 -0.00001 0.00000 -0.00001 2.12829 A47 1.93502 -0.00000 -0.00000 0.00000 -0.00000 1.93502 A48 1.94958 0.00000 0.00001 -0.00000 0.00001 1.94958 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00001 2.19238 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 0.00001 0.00000 0.00001 1.93215 A53 2.09991 -0.00000 -0.00001 0.00000 -0.00001 2.09990 A54 2.25113 0.00000 0.00001 -0.00000 0.00001 2.25113 A55 1.99649 -0.00000 -0.00001 -0.00000 -0.00001 1.99649 A56 2.07838 -0.00000 -0.00001 0.00000 -0.00001 2.07837 A57 2.20830 0.00000 0.00002 -0.00000 0.00002 2.20832 A58 2.11658 0.00000 0.00001 0.00000 0.00001 2.11660 A59 2.08747 -0.00000 -0.00001 0.00000 -0.00001 2.08747 A60 2.07913 -0.00000 -0.00001 -0.00000 -0.00001 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A63 2.07527 -0.00000 -0.00001 -0.00000 -0.00002 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.10225 -0.00000 -0.00000 0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A68 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 -0.00000 -0.00000 0.00000 -0.00000 2.08729 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 0.00000 -0.00000 2.10251 A73 2.10619 0.00000 0.00001 0.00000 0.00001 2.10620 A74 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A76 3.14168 0.00000 0.00000 0.00000 0.00001 3.14169 A77 3.14166 -0.00000 -0.00002 -0.00000 -0.00002 3.14164 D1 0.00857 0.00000 0.00001 -0.00000 0.00001 0.00857 D2 3.13761 0.00000 -0.00001 -0.00000 -0.00001 3.13760 D3 -0.00896 0.00000 0.00001 0.00000 0.00001 -0.00895 D4 3.13213 0.00000 0.00003 0.00000 0.00003 3.13216 D5 -0.89828 0.00000 -0.00001 0.00000 -0.00001 -0.89829 D6 1.64395 -0.00000 -0.00003 -0.00000 -0.00003 1.64392 D7 2.86348 0.00000 -0.00002 -0.00000 -0.00002 2.86346 D8 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D10 0.00550 -0.00000 -0.00001 -0.00000 -0.00001 0.00549 D11 -3.13146 0.00000 0.00002 -0.00000 0.00002 -3.13144 D12 -0.00130 -0.00000 -0.00001 0.00000 -0.00001 -0.00131 D13 3.13369 -0.00000 0.00002 0.00000 0.00002 3.13372 D14 0.00507 0.00000 0.00001 -0.00000 0.00001 0.00507 D15 -3.13624 0.00000 0.00001 -0.00000 0.00001 -3.13624 D16 -0.00282 0.00000 0.00002 0.00000 0.00002 -0.00281 D17 3.13437 -0.00000 -0.00001 0.00000 -0.00001 3.13436 D18 -3.13694 0.00000 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-0.00000 0.00003 -0.86381 D37 2.91980 0.00000 0.00005 -0.00000 0.00005 2.91985 D38 1.61570 0.00000 0.00005 -0.00000 0.00005 1.61574 D39 -0.03982 -0.00000 -0.00000 0.00000 -0.00000 -0.03983 D40 -2.56006 -0.00000 0.00000 -0.00000 -0.00000 -2.56006 D41 2.45085 -0.00000 -0.00002 -0.00000 -0.00002 2.45083 D42 -0.06938 -0.00000 -0.00001 -0.00000 -0.00001 -0.06940 D43 0.07409 -0.00000 -0.00001 0.00000 -0.00001 0.07408 D44 2.66964 -0.00000 -0.00000 0.00000 -0.00000 2.66964 D45 -2.39754 0.00000 -0.00002 0.00000 -0.00002 -2.39756 D46 0.19802 -0.00000 -0.00002 -0.00000 -0.00002 0.19800 D47 -2.86962 -0.00000 0.00005 -0.00000 0.00005 -2.86957 D48 0.28710 -0.00000 0.00003 0.00000 0.00003 0.28713 D49 -0.28060 0.00000 0.00005 0.00000 0.00005 -0.28055 D50 2.87612 0.00000 0.00003 0.00000 0.00003 2.87615 D51 2.30005 0.00000 0.00007 -0.00000 0.00007 2.30012 D52 -0.82641 0.00000 0.00005 0.00000 0.00005 -0.82636 D53 0.06128 -0.00000 -0.00011 0.00000 -0.00010 0.06117 D54 3.06608 -0.00000 -0.00006 0.00000 -0.00006 3.06602 D55 -2.48509 -0.00000 -0.00009 -0.00000 -0.00010 -2.48518 D56 0.51971 -0.00000 -0.00005 0.00000 -0.00005 0.51966 D57 1.22842 -0.00000 -0.00011 0.00000 -0.00011 1.22831 D58 -2.04996 0.00000 -0.00007 0.00000 -0.00007 -2.05003 D59 -0.20678 0.00000 -0.00002 0.00000 -0.00002 -0.20680 D60 -2.55867 0.00000 -0.00002 0.00000 -0.00002 -2.55868 D61 2.32188 0.00000 0.00000 0.00000 0.00000 2.32188 D62 -0.03001 -0.00000 0.00000 -0.00000 0.00000 -0.03001 D63 3.13390 -0.00000 -0.00001 0.00000 -0.00001 3.13389 D64 -0.21010 -0.00000 -0.00002 0.00000 -0.00002 -0.21011 D65 -0.02293 0.00000 0.00001 -0.00000 0.00000 -0.02292 D66 2.91626 0.00000 0.00000 -0.00000 0.00000 2.91626 D67 -2.83401 0.00000 -0.00001 -0.00000 -0.00001 -2.83403 D68 0.50742 -0.00000 -0.00003 -0.00000 -0.00004 0.50738 D69 0.50586 -0.00000 -0.00001 -0.00000 -0.00001 0.50585 D70 -2.43589 -0.00000 -0.00003 -0.00000 -0.00004 -2.43593 D71 -0.27011 -0.00000 0.00000 0.00000 0.00001 -0.27011 D72 2.65664 -0.00000 0.00003 0.00000 0.00003 2.65667 D73 2.74727 0.00000 0.00007 0.00000 0.00007 2.74735 D74 -0.25198 -0.00000 0.00003 -0.00000 0.00003 -0.25196 D75 -0.11187 0.00000 0.00007 -0.00000 0.00007 -0.11180 D76 3.01649 -0.00000 0.00005 -0.00000 0.00005 3.01653 D77 1.20777 -0.00000 0.00007 -0.00000 0.00007 1.20784 D78 -1.94706 -0.00000 0.00005 -0.00000 0.00005 -1.94702 D79 -2.72928 0.00000 0.00006 -0.00000 0.00006 -2.72922 D80 0.39907 0.00000 0.00004 -0.00000 0.00004 0.39911 D81 0.00801 -0.00000 -0.00002 -0.00000 -0.00003 0.00799 D82 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D83 -3.13303 -0.00000 -0.00004 -0.00000 -0.00004 -3.13307 D84 0.00282 -0.00000 -0.00002 0.00000 -0.00002 0.00280 D85 -3.06454 0.00000 -0.00014 -0.00000 -0.00014 -3.06468 D86 0.07839 0.00000 -0.00014 -0.00000 -0.00014 0.07825 D87 0.08304 -0.00000 -0.00016 -0.00000 -0.00016 0.08287 D88 -3.05722 -0.00000 -0.00016 -0.00000 -0.00016 -3.05738 D89 -3.13567 -0.00000 -0.00002 -0.00000 -0.00002 -3.13569 D90 0.01123 0.00000 -0.00002 -0.00000 -0.00002 0.01121 D91 0.00459 -0.00000 -0.00002 -0.00000 -0.00002 0.00457 D92 -3.13169 0.00000 -0.00002 -0.00000 -0.00002 -3.13171 D93 3.13673 -0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00380 0.00000 0.00001 0.00000 0.00001 -0.00378 D95 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.13910 0.00000 0.00001 0.00000 0.00002 3.13912 D97 -0.00234 0.00000 0.00001 0.00000 0.00001 -0.00233 D98 -3.14139 0.00000 0.00001 0.00000 0.00001 -3.14138 D99 3.13401 -0.00000 0.00001 0.00000 0.00002 3.13403 D100 -0.00504 0.00000 0.00001 0.00000 0.00001 -0.00502 D101 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00001 -0.00000 0.00001 -3.14108 D103 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D104 -0.00203 0.00000 0.00001 0.00000 0.00001 -0.00202 D105 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D106 -3.14072 -0.00000 -0.00001 0.00000 -0.00001 -3.14073 D107 -3.14108 -0.00000 -0.00002 -0.00000 -0.00002 -3.14109 D108 -0.00062 -0.00000 -0.00001 -0.00000 -0.00001 -0.00063 D109 0.00029 0.00000 0.00001 0.00000 0.00001 0.00030 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14015 D112 0.00036 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-6.933047D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649308 5.299972 7.297966 2 9 0 -1.111970 7.919110 3.843886 3 9 0 3.888072 9.620470 3.884615 4 8 0 3.115799 5.624276 4.903861 5 1 0 3.257099 5.387584 3.965576 6 7 0 5.254096 7.458825 0.949426 7 7 0 4.347799 6.054529 2.457120 8 7 0 4.950356 7.089326 3.081326 9 7 0 2.054744 7.542574 8.479398 10 7 0 -0.391114 9.414530 15.446021 11 6 0 4.553207 6.322026 1.180073 12 6 0 5.482227 7.915779 2.169081 13 6 0 4.939607 7.173815 4.533784 14 6 0 3.540209 6.926807 5.063321 15 6 0 2.419426 8.004980 4.927824 16 6 0 1.063704 7.508268 4.596283 17 6 0 0.116942 8.358543 4.155722 18 6 0 0.344908 9.789917 4.256577 19 6 0 1.632390 10.179347 4.202703 20 6 0 2.658107 9.344014 4.365643 21 6 0 3.076223 7.577510 6.296750 22 6 0 2.297365 6.917382 7.365215 23 6 0 1.011236 5.521776 8.873258 24 6 0 1.324751 6.764751 9.351563 25 6 0 0.953783 7.318423 10.667678 26 6 0 0.291938 6.537713 11.625004 27 6 0 -0.057149 7.071924 12.854930 28 6 0 0.257860 8.405317 13.143965 29 6 0 0.921870 9.194996 12.199111 30 6 0 1.265297 8.650043 10.970923 31 6 0 -0.101659 8.964284 14.419109 32 1 0 4.184396 5.675250 0.397240 33 1 0 6.010573 8.819249 2.437027 34 1 0 0.834912 6.457482 4.724279 35 1 0 -0.486976 10.425709 4.554535 36 1 0 3.703392 8.371734 6.689409 37 1 0 0.448303 4.732549 9.349583 38 1 0 0.048954 5.501793 11.415469 39 1 0 -0.568874 6.464268 13.592557 40 1 0 1.163474 10.226496 12.429721 41 1 0 1.779003 9.252227 10.231218 42 1 0 5.326245 8.148657 4.819805 43 1 0 5.585168 6.391775 4.942441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139572 0.000000 3 F 5.943882 5.281733 0.000000 4 O 2.826217 4.925834 4.195812 0.000000 5 H 3.701012 5.050960 4.280421 0.977941 0.000000 6 N 7.613088 7.008321 3.892823 4.855455 4.168357 7 N 5.593299 5.933706 3.868466 2.772992 1.977342 8 N 5.646128 6.166185 2.860142 2.972139 2.558309 9 N 2.566988 5.626529 5.365704 4.194064 5.144340 10 N 9.353273 11.720301 12.329638 11.738893 12.701432 11 C 6.848784 6.460713 4.317022 4.052110 3.211247 12 C 6.916586 6.803560 2.896611 4.281354 3.817114 13 C 4.688076 6.136205 2.741034 2.421633 2.518793 14 C 3.348990 4.910647 2.960773 1.379180 1.911649 15 C 3.678005 3.695004 2.419714 2.480577 2.911765 16 C 3.538162 2.338471 3.597906 2.802700 3.115457 17 C 4.645072 1.341852 3.985898 4.126630 4.327048 18 C 5.577733 2.406809 3.566662 5.044738 5.286405 19 C 5.778342 3.573365 2.345554 4.841570 5.065265 20 C 5.096123 4.063996 1.349307 3.786241 4.021466 21 C 2.868048 4.865614 3.263615 2.399340 3.203571 22 C 1.743708 5.002677 4.685255 2.898313 3.849535 23 C 1.714024 5.962364 7.068383 4.493974 5.398819 24 C 2.543261 6.132263 6.679317 4.928548 5.885526 25 C 3.989092 7.154879 7.740763 6.384828 7.345173 26 C 4.700821 8.026519 9.074646 7.347266 8.293481 27 C 6.077143 9.112041 10.125533 8.682326 9.635448 28 C 6.764245 9.412986 10.019512 9.154306 10.116569 29 C 6.302508 8.693341 8.838000 8.413325 9.367005 30 C 4.986086 7.548530 7.618165 7.027721 7.980338 31 C 8.197790 10.674664 11.283799 10.585256 11.547744 32 H 7.361217 6.705652 5.273931 4.631861 3.698061 33 H 7.418535 7.315745 2.691185 4.967176 4.657725 34 H 2.937164 2.588783 4.475636 2.434939 2.754506 35 H 6.193812 2.679306 4.498694 6.012968 6.304576 36 H 3.745040 5.611558 3.075764 3.328960 4.064923 37 H 2.444078 6.549910 8.098745 5.260718 6.107859 38 H 4.422183 8.032436 9.402983 7.198721 8.112099 39 H 6.774792 9.871580 11.138677 9.475011 10.415185 40 H 7.130329 9.177049 8.989413 9.034964 9.971965 41 H 4.923526 7.136732 6.697996 6.582536 7.508562 42 H 5.270309 6.515806 2.260345 3.356432 3.554518 43 H 4.715032 6.956381 3.797842 2.586180 2.717089 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181892 6.613639 6.142409 0.000000 10 N 15.679428 14.228790 13.668342 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411917 12 C 1.322275 2.198669 1.340933 7.190760 14.595188 13 C 3.609399 2.432195 1.454953 4.901662 12.349668 14 C 4.488272 2.864499 2.437874 3.775627 11.377369 15 C 4.915413 3.691511 3.263982 3.600069 10.978090 16 C 5.555303 4.180270 4.192454 4.007733 11.111578 17 C 6.122106 5.108218 5.111471 4.807812 11.350951 18 C 6.361711 5.763186 5.466677 5.079991 11.219906 19 C 5.576900 5.237808 4.670612 5.041932 11.449529 20 C 4.686538 4.161518 3.462296 4.531249 11.492498 21 C 5.775041 4.321937 3.753618 2.410102 9.955211 22 C 7.085038 5.388709 5.041788 1.300436 8.874858 23 C 9.194625 7.251434 7.177768 2.308173 7.766682 24 C 9.301473 7.561519 7.250257 1.377886 6.863523 25 C 10.628115 8.973852 8.577751 2.459863 5.388412 26 C 11.808448 10.036612 9.746773 3.743269 4.831439 27 C 13.042241 11.338126 10.981746 4.881279 3.509001 28 C 13.212306 11.681715 11.180700 5.072603 2.595985 29 C 12.179405 10.793790 10.188059 4.224946 3.509209 30 C 10.851724 9.419307 8.846538 2.838557 4.832664 31 C 14.573363 13.090208 12.553233 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167354 33 H 2.153130 3.226282 2.128805 7.334080 14.511026 34 H 5.897576 4.200329 4.476093 4.094672 11.189416 35 H 7.399941 6.847001 6.547242 5.493393 10.938746 36 H 6.015439 4.867954 4.027127 2.570916 9.722688 37 H 10.054396 8.028683 8.069321 3.351733 7.732537 38 H 11.851647 9.951764 9.798058 4.099816 5.634582 39 H 13.955103 12.179471 11.888590 5.847265 3.488692 40 H 12.497615 11.269339 10.562898 4.858277 3.489140 41 H 10.071953 8.789800 8.115207 2.463294 5.650656 42 H 3.932037 3.305300 2.070214 4.945976 12.132893 43 H 4.146369 2.796719 2.086459 5.128187 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622999 1.516489 0.000000 15 C 4.629362 4.123029 2.682800 1.561080 0.000000 16 C 5.025365 5.057738 3.890808 2.586368 1.481427 17 C 5.716847 5.738386 4.980423 3.819995 2.454095 18 C 6.261064 5.853382 5.294534 4.365568 2.817836 19 C 5.704944 4.907199 4.481129 3.867745 2.423448 20 C 4.782434 3.852323 3.153296 2.666036 1.471744 21 C 5.471573 4.789669 2.596771 1.469709 1.577363 22 C 6.610541 6.175755 3.881263 2.616002 2.671824 23 C 8.507118 8.406366 6.082135 4.783872 4.869882 24 C 8.797283 8.378396 6.037012 4.829445 4.722918 25 C 10.196240 9.648304 7.316581 6.184802 5.963673 26 C 11.282798 10.874403 8.502403 7.332008 7.178531 27 C 12.574578 12.065825 9.706669 8.583194 8.357215 28 C 12.881181 12.164774 9.877782 8.846277 8.505153 29 C 11.952396 11.092103 8.887329 7.932206 7.518673 30 C 10.587292 9.787444 7.557549 6.560833 6.186046 31 C 14.280105 13.503419 11.240098 10.244281 9.867150 32 H 1.080356 3.137476 4.463971 4.873775 5.391563 33 H 3.152772 1.080372 2.872422 4.072033 4.445609 34 H 5.138625 5.500292 4.171085 2.766559 2.224155 35 H 7.323295 6.900835 6.326377 5.359048 3.800848 36 H 5.939384 4.879090 2.758615 2.181423 2.210489 37 H 9.279956 9.329145 7.023070 5.722473 5.843466 38 H 11.212690 10.992883 8.606494 7.387105 7.346743 39 H 13.428541 13.008401 10.625827 9.478733 9.294156 40 H 12.381024 11.369775 9.269513 8.414314 7.924078 41 H 9.909870 8.972069 6.838857 5.934357 5.485596 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901951 3.166181 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635644 3.735152 4.064128 3.638578 2.650384 22 C 3.088374 4.139086 4.661241 4.591741 3.875063 23 C 4.716081 5.576930 6.322560 6.625171 6.135168 24 C 4.820130 5.567381 6.005880 6.185861 5.769735 25 C 6.075357 6.647384 6.897914 7.102203 6.835450 26 C 7.137263 7.690008 8.054399 8.375492 8.134642 27 C 8.345776 8.795562 9.026672 9.347281 9.197989 28 C 8.632321 8.989469 8.995019 9.218606 9.148840 29 C 7.788977 8.126725 7.985653 8.088036 8.024958 30 C 6.479222 6.917416 6.872326 6.948548 6.786106 31 C 9.998299 10.283570 10.205790 10.433516 10.432291 32 H 5.543522 6.153896 6.823975 6.425043 5.615836 33 H 5.554509 6.156384 6.029322 4.912837 3.903072 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391170 4.382845 3.706781 2.727240 37 H 5.538700 6.343014 7.178187 7.586834 7.140624 38 H 7.180318 7.801895 8.350169 8.741326 8.442179 39 H 9.202619 9.649480 9.952661 10.335218 10.190304 40 H 8.292254 8.546551 8.225626 8.240506 8.248761 41 H 5.941847 6.361821 6.167826 6.101151 5.931798 42 H 4.316170 5.255654 5.274911 4.260174 2.958734 43 H 4.670120 5.864180 6.283160 5.524253 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475238 0.000000 26 C 6.101124 4.723525 3.020203 2.507346 1.401435 27 C 7.285833 5.975332 4.404330 3.778569 2.422152 28 C 7.450690 6.306147 5.207814 4.267556 2.792427 29 C 6.488094 5.517795 4.955990 3.765227 2.422361 30 C 5.126175 4.131393 3.775023 2.485998 1.400789 31 C 8.831466 7.726743 6.621621 5.705490 4.230373 32 H 6.296893 7.325056 9.051816 9.462795 10.891224 33 H 5.004976 6.456938 8.791573 8.601668 9.775848 34 H 2.958143 3.053657 4.256837 4.663273 6.006608 35 H 4.883026 5.287801 6.704071 6.300512 7.007249 36 H 1.085502 2.132783 4.487668 3.915021 4.949387 37 H 4.931487 3.482850 1.080120 2.213145 2.946121 38 H 6.298749 4.843945 2.718313 2.735403 2.162880 39 H 8.231333 6.870257 5.065257 4.654260 3.406316 40 H 6.949034 6.155093 5.899661 4.635165 3.406708 41 H 4.468500 3.732851 4.043487 2.677252 2.147343 42 H 2.751395 4.143581 6.476904 6.201934 7.348831 43 H 3.087868 4.117736 6.093363 6.142526 7.422044 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428170 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914603 13.233875 13.614329 12.740363 11.365443 33 H 11.060159 12.182081 12.161561 11.015188 9.765943 34 H 6.922519 8.202487 8.661303 7.960820 6.634238 35 H 8.106464 8.962656 8.855229 7.870137 6.884293 36 H 6.273894 7.337903 7.316701 6.226672 4.934888 37 H 2.908713 4.244480 5.284206 5.315779 4.317752 38 H 1.084471 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616851 9.731573 9.749156 8.657223 7.387756 43 H 8.526209 9.741962 9.984967 9.069932 7.752655 31 32 33 34 35 31 C 0.000000 32 H 15.026671 0.000000 33 H 13.451792 4.168978 0.000000 34 H 10.057383 5.527585 6.131634 0.000000 35 H 9.979683 7.853132 7.020164 4.186052 0.000000 36 H 8.635843 6.862491 4.858612 3.969166 5.131831 37 H 6.626472 9.746360 9.768490 4.951595 7.501954 38 H 4.586216 11.770019 11.276473 6.804638 8.461950 39 H 2.674239 14.047510 13.163621 8.978698 9.868413 40 H 2.674211 13.214402 11.195028 8.584128 8.048741 41 H 4.599808 10.737216 8.879362 6.247262 6.223862 42 H 11.057759 5.194290 2.568196 4.800133 6.248910 43 H 11.347469 4.809825 3.514355 4.755718 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627754 2.240335 0.000000 39 H 8.339313 4.694287 2.459224 0.000000 40 H 6.545419 6.338941 4.959201 4.302043 0.000000 41 H 4.125888 4.793280 4.296658 4.958209 2.482235 42 H 2.485726 7.482179 8.852032 10.702840 8.919468 43 H 3.242409 6.968739 8.563985 10.616120 9.503464 41 42 43 41 H 0.000000 42 H 6.563855 0.000000 43 H 7.116196 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4419885253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000173 -0.000094 0.000065 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1283 263. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000000151 -0.000000976 2 9 0.000000157 0.000001389 -0.000000139 3 9 0.000000111 0.000001288 0.000001071 4 8 0.000000163 0.000000873 -0.000000947 5 1 0.000000155 0.000001195 -0.000000756 6 7 0.000000429 0.000002483 -0.000000043 7 7 0.000000416 0.000001978 -0.000000477 8 7 0.000000337 0.000001420 -0.000000015 9 7 -0.000000157 -0.000000609 0.000000048 10 7 -0.000000602 -0.000003650 0.000000683 11 6 0.000000381 0.000002504 -0.000000313 12 6 0.000000347 0.000001866 0.000000461 13 6 0.000000128 0.000001002 0.000000097 14 6 0.000000145 0.000000903 -0.000000208 15 6 0.000000164 0.000000877 0.000000305 16 6 0.000000052 0.000001074 -0.000000133 17 6 0.000000383 0.000001103 0.000000226 18 6 0.000000164 0.000001415 0.000000688 19 6 0.000000310 0.000000983 0.000001058 20 6 0.000000401 0.000001133 0.000000855 21 6 0.000000114 0.000000274 0.000000070 22 6 -0.000000147 -0.000000262 -0.000000412 23 6 -0.000000353 -0.000000828 -0.000000966 24 6 -0.000000115 -0.000001096 -0.000000430 25 6 -0.000000285 -0.000001559 -0.000000144 26 6 -0.000000411 -0.000002053 -0.000000599 27 6 -0.000000575 -0.000002531 -0.000000375 28 6 -0.000000426 -0.000002793 0.000000189 29 6 -0.000000309 -0.000002143 0.000000612 30 6 -0.000000276 -0.000001826 0.000000328 31 6 -0.000000571 -0.000003123 0.000000394 32 1 0.000000450 0.000002806 -0.000000681 33 1 0.000000365 0.000001866 0.000000837 34 1 0.000000162 0.000000997 -0.000000615 35 1 0.000000247 0.000001090 0.000001115 36 1 0.000000075 0.000000027 0.000000411 37 1 -0.000000264 -0.000001023 -0.000001409 38 1 -0.000000343 -0.000001849 -0.000001049 39 1 -0.000000498 -0.000002829 -0.000000696 40 1 -0.000000371 -0.000002379 0.000001062 41 1 -0.000000211 -0.000001412 0.000000687 42 1 0.000000179 0.000000818 0.000000487 43 1 0.000000132 0.000000750 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000050 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 136 137 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 232 DE= -6.85D-10 DEPred=-6.93D-10 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00053 0.00176 0.00199 0.00293 Eigenvalues --- 0.00695 0.00956 0.01049 0.01501 0.01645 Eigenvalues --- 0.01678 0.01761 0.01829 0.01880 0.02009 Eigenvalues --- 0.02054 0.02080 0.02098 0.02123 0.02149 Eigenvalues --- 0.02180 0.02202 0.02204 0.02278 0.02322 Eigenvalues --- 0.02356 0.02476 0.02552 0.02687 0.03143 Eigenvalues --- 0.03344 0.03515 0.03732 0.04477 0.05029 Eigenvalues --- 0.05445 0.05595 0.06208 0.06522 0.06973 Eigenvalues --- 0.07241 0.07666 0.08564 0.09598 0.11087 Eigenvalues --- 0.11683 0.12806 0.13582 0.14145 0.14481 Eigenvalues --- 0.14971 0.15174 0.15486 0.15726 0.15913 Eigenvalues --- 0.15995 0.16144 0.17190 0.18020 0.20349 Eigenvalues --- 0.20767 0.21289 0.21751 0.22077 0.22513 Eigenvalues --- 0.22925 0.23516 0.23740 0.23885 0.24204 Eigenvalues --- 0.24702 0.25871 0.26131 0.27687 0.27909 Eigenvalues --- 0.28322 0.29168 0.30183 0.30602 0.31453 Eigenvalues --- 0.32363 0.33038 0.34083 0.34212 0.34313 Eigenvalues --- 0.34961 0.35028 0.35263 0.35289 0.35388 Eigenvalues --- 0.35435 0.35551 0.35798 0.35848 0.36061 Eigenvalues --- 0.36184 0.36787 0.38183 0.38923 0.40345 Eigenvalues --- 0.42584 0.43322 0.44084 0.44873 0.45653 Eigenvalues --- 0.45845 0.46503 0.47505 0.48291 0.49171 Eigenvalues --- 0.49843 0.50636 0.51159 0.51827 0.52650 Eigenvalues --- 0.53045 0.55617 0.55954 0.59027 0.60535 Eigenvalues --- 0.61979 0.68179 1.28992 Eigenvalue 1 is 3.75D-09 Eigenvector: D88 D87 D86 D85 D24 1 0.49537 0.49287 0.45661 0.45411 -0.08312 D25 D23 D80 D90 D92 1 -0.08294 -0.08066 -0.06729 0.06711 0.06462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.82021662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03875 0.06435 0.79255 0.10435 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 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0.00000 0.01121 D91 0.00457 0.00000 0.00000 -0.00000 -0.00000 0.00457 D92 -3.13171 0.00000 0.00000 -0.00000 0.00000 -3.13171 D93 3.13674 -0.00000 -0.00000 0.00000 0.00000 3.13674 D94 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D95 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D96 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13912 D97 -0.00233 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D100 -0.00502 0.00000 -0.00000 0.00000 0.00000 -0.00502 D101 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13808 -0.00000 -0.00000 0.00000 -0.00000 3.13808 D104 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D105 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D106 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D107 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D112 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.867857D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649303 5.299974 7.297964 2 9 0 -1.111971 7.919111 3.843884 3 9 0 3.888071 9.620473 3.884616 4 8 0 3.115799 5.624277 4.903861 5 1 0 3.257104 5.387582 3.965577 6 7 0 5.254093 7.458824 0.949425 7 7 0 4.347813 6.054520 2.457123 8 7 0 4.950358 7.089325 3.081327 9 7 0 2.054742 7.542575 8.479398 10 7 0 -0.391105 9.414527 15.446025 11 6 0 4.553217 6.322018 1.180075 12 6 0 5.482219 7.915782 2.169080 13 6 0 4.939607 7.173817 4.533784 14 6 0 3.540208 6.926808 5.063321 15 6 0 2.419425 8.004981 4.927824 16 6 0 1.063703 7.508270 4.596282 17 6 0 0.116941 8.358545 4.155721 18 6 0 0.344907 9.789918 4.256576 19 6 0 1.632389 10.179349 4.202703 20 6 0 2.658106 9.344016 4.365644 21 6 0 3.076223 7.577511 6.296750 22 6 0 2.297362 6.917383 7.365214 23 6 0 1.011231 5.521778 8.873255 24 6 0 1.324748 6.764752 9.351562 25 6 0 0.953782 7.318423 10.667677 26 6 0 0.291936 6.537714 11.625004 27 6 0 -0.057149 7.071923 12.854930 28 6 0 0.257862 8.405315 13.143967 29 6 0 0.921873 9.194995 12.199113 30 6 0 1.265298 8.650042 10.970923 31 6 0 -0.101654 8.964281 14.419112 32 1 0 4.184414 5.675236 0.397243 33 1 0 6.010555 8.819259 2.437024 34 1 0 0.834911 6.457483 4.724279 35 1 0 -0.486978 10.425710 4.554532 36 1 0 3.703392 8.371734 6.689410 37 1 0 0.448296 4.732551 9.349580 38 1 0 0.048950 5.501794 11.415468 39 1 0 -0.568874 6.464268 13.592557 40 1 0 1.163478 10.226494 12.429724 41 1 0 1.779004 9.252226 10.231219 42 1 0 5.326245 8.148658 4.819805 43 1 0 5.585168 6.391777 4.942442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139570 0.000000 3 F 5.943882 5.281733 0.000000 4 O 2.826218 4.925835 4.195813 0.000000 5 H 3.701014 5.050967 4.280425 0.977941 0.000000 6 N 7.613087 7.008318 3.892825 4.855453 4.168354 7 N 5.593303 5.933721 3.868477 2.772994 1.977343 8 N 5.646129 6.166188 2.860146 2.972138 2.558307 9 N 2.566988 5.626530 5.365704 4.194064 5.144342 10 N 9.353273 11.720307 12.329637 11.738892 12.701433 11 C 6.848785 6.460723 4.317032 4.052110 3.211246 12 C 6.916585 6.803552 2.896608 4.281351 3.817110 13 C 4.688078 6.136205 2.741035 2.421633 2.518791 14 C 3.348991 4.910647 2.960774 1.379180 1.911650 15 C 3.678005 3.695004 2.419714 2.480577 2.911770 16 C 3.538161 2.338471 3.597906 2.802700 3.115464 17 C 4.645070 1.341852 3.985898 4.126631 4.327055 18 C 5.577732 2.406808 3.566662 5.044739 5.286411 19 C 5.778342 3.573365 2.345554 4.841571 5.065270 20 C 5.096122 4.063996 1.349308 3.786241 4.021470 21 C 2.868048 4.865615 3.263615 2.399339 3.203572 22 C 1.743708 5.002677 4.685254 2.898314 3.849536 23 C 1.714024 5.962362 7.068383 4.493974 5.398821 24 C 2.543261 6.132263 6.679316 4.928548 5.885527 25 C 3.989092 7.154880 7.740763 6.384828 7.345175 26 C 4.700821 8.026520 9.074645 7.347267 8.293482 27 C 6.077143 9.112043 10.125532 8.682326 9.635449 28 C 6.764245 9.412989 10.019511 9.154306 10.116571 29 C 6.302508 8.693345 8.837999 8.413325 9.367006 30 C 4.986086 7.548533 7.618164 7.027721 7.980339 31 C 8.197790 10.674669 11.283798 10.585255 11.547746 32 H 7.361220 6.705669 5.273944 4.631861 3.698061 33 H 7.418532 7.315729 2.691171 4.967173 4.657721 34 H 2.937161 2.588783 4.475637 2.434940 2.754513 35 H 6.193811 2.679305 4.498694 6.012969 6.304582 36 H 3.745041 5.611560 3.075764 3.328960 4.064923 37 H 2.444078 6.549907 8.098744 5.260719 6.107861 38 H 4.422183 8.032437 9.402983 7.198721 8.112100 39 H 6.774792 9.871583 11.138677 9.475012 10.415187 40 H 7.130329 9.177054 8.989412 9.034964 9.971967 41 H 4.923526 7.136735 6.697995 6.582536 7.508564 42 H 5.270311 6.515806 2.260345 3.356432 3.554517 43 H 4.715034 6.956381 3.797843 2.586180 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181892 6.613644 6.142410 0.000000 10 N 15.679428 14.228794 13.668342 7.617103 0.000000 11 C 1.355269 1.320832 2.088358 7.811035 15.411920 12 C 1.322275 2.198669 1.340933 7.190758 14.595186 13 C 3.609399 2.432194 1.454953 4.901663 12.349667 14 C 4.488271 2.864504 2.437875 3.775628 11.377369 15 C 4.915413 3.691523 3.263986 3.600069 10.978090 16 C 5.555302 4.180284 4.192457 4.007733 11.111580 17 C 6.122105 5.108233 5.111474 4.807813 11.350955 18 C 6.361710 5.763202 5.466681 5.079992 11.219911 19 C 5.576900 5.237823 4.670616 5.041933 11.449532 20 C 4.686540 4.161532 3.462301 4.531249 11.492498 21 C 5.775041 4.321942 3.753620 2.410103 9.955211 22 C 7.085038 5.388714 5.041790 1.300437 8.874857 23 C 9.194624 7.251438 7.177769 2.308173 7.766682 24 C 9.301473 7.561524 7.250259 1.377886 6.863523 25 C 10.628114 8.973857 8.577752 2.459862 5.388412 26 C 11.808447 10.036616 9.746773 3.743269 4.831439 27 C 13.042241 11.338131 10.981747 4.881278 3.509001 28 C 13.212305 11.681720 11.180701 5.072603 2.595985 29 C 12.179405 10.793796 10.188060 4.224945 3.509208 30 C 10.851724 9.419312 8.846539 2.838557 4.832664 31 C 14.573362 13.090212 12.553233 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564093 16.167360 33 H 2.153130 3.226282 2.128805 7.334075 14.511020 34 H 5.897574 4.200340 4.476095 4.094671 11.189418 35 H 7.399940 6.847016 6.547246 5.493395 10.938753 36 H 6.015439 4.867958 4.027128 2.570916 9.722686 37 H 10.054395 8.028687 8.069322 3.351733 7.732537 38 H 11.851647 9.951768 9.798059 4.099816 5.634582 39 H 13.955103 12.179475 11.888591 5.847265 3.488692 40 H 12.497615 11.269345 10.562898 4.858276 3.489140 41 H 10.071953 8.789806 8.115208 2.463294 5.650656 42 H 3.932037 3.305301 2.070214 4.945977 12.132892 43 H 4.146370 2.796713 2.086458 5.128186 12.457050 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058517 3.622997 1.516489 0.000000 15 C 4.629369 4.123025 2.682801 1.561080 0.000000 16 C 5.025374 5.057733 3.890809 2.586368 1.481427 17 C 5.716858 5.738379 4.980424 3.819996 2.454095 18 C 6.261076 5.853375 5.294535 4.365568 2.817836 19 C 5.704956 4.907194 4.481131 3.867746 2.423448 20 C 4.782445 3.852319 3.153298 2.666037 1.471744 21 C 5.471576 4.789667 2.596771 1.469709 1.577363 22 C 6.610544 6.175753 3.881264 2.616002 2.671823 23 C 8.507120 8.406364 6.082136 4.783873 4.869881 24 C 8.797285 8.378394 6.037012 4.829445 4.722917 25 C 10.196243 9.648302 7.316581 6.184802 5.963673 26 C 11.282800 10.874401 8.502403 7.332009 7.178531 27 C 12.574581 12.065823 9.706669 8.583194 8.357215 28 C 12.881185 12.164772 9.877781 8.846277 8.505153 29 C 11.952400 11.092101 8.887329 7.932205 7.518673 30 C 10.587296 9.787441 7.557549 6.560832 6.186046 31 C 14.280108 13.503417 11.240097 10.244281 9.867150 32 H 1.080356 3.137476 4.463971 4.873778 5.391573 33 H 3.152772 1.080371 2.872423 4.072028 4.445598 34 H 5.138632 5.500287 4.171085 2.766559 2.224155 35 H 7.323307 6.900828 6.326379 5.359049 3.800849 36 H 5.939387 4.879088 2.758615 2.181423 2.210490 37 H 9.279957 9.329144 7.023072 5.722474 5.843465 38 H 11.212692 10.992881 8.606495 7.387105 7.346742 39 H 13.428544 13.008400 10.625827 9.478733 9.294156 40 H 12.381029 11.369772 9.269512 8.414313 7.924079 41 H 9.909874 8.972066 6.838857 5.934356 5.485596 42 H 4.145096 2.665502 1.087020 2.177646 2.912372 43 H 3.901948 3.166185 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369413 1.346168 0.000000 20 C 2.442392 2.733632 2.358307 1.332826 0.000000 21 C 2.635645 3.735153 4.064129 3.638579 2.650384 22 C 3.088373 4.139085 4.661241 4.591741 3.875062 23 C 4.716079 5.576928 6.322558 6.625170 6.135166 24 C 4.820129 5.567381 6.005881 6.185860 5.769734 25 C 6.075357 6.647385 6.897915 7.102204 6.835450 26 C 7.137263 7.690008 8.054400 8.375492 8.134642 27 C 8.345776 8.795564 9.026674 9.347282 9.197989 28 C 8.632322 8.989472 8.995021 9.218607 9.148840 29 C 7.788979 8.126728 7.985657 8.088038 8.024958 30 C 6.479223 6.917418 6.872328 6.948550 6.786106 31 C 9.998300 10.283574 10.205794 10.433519 10.432291 32 H 5.543535 6.153913 6.823993 6.425060 5.615850 33 H 5.554497 6.156368 6.029305 4.912820 3.903058 34 H 1.082996 2.110160 3.400584 3.841913 3.432890 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477745 4.391171 4.382847 3.706783 2.727241 37 H 5.538698 6.343012 7.178185 7.586833 7.140623 38 H 7.180317 7.801895 8.350169 8.741326 8.442179 39 H 9.202620 9.649482 9.952663 10.335219 10.190303 40 H 8.292256 8.546555 8.225631 8.240508 8.248761 41 H 5.941848 6.361824 6.167829 6.101153 5.931797 42 H 4.316170 5.255655 5.274911 4.260175 2.958734 43 H 4.670121 5.864180 6.283161 5.524254 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539919 1.475238 0.000000 26 C 6.101124 4.723525 3.020204 2.507346 1.401435 27 C 7.285833 5.975332 4.404330 3.778569 2.422152 28 C 7.450690 6.306147 5.207814 4.267556 2.792427 29 C 6.488094 5.517795 4.955990 3.765227 2.422361 30 C 5.126175 4.131392 3.775023 2.485998 1.400789 31 C 8.831466 7.726742 6.621621 5.705490 4.230373 32 H 6.296898 7.325061 9.051819 9.462799 10.891229 33 H 5.004970 6.456933 8.791570 8.601663 9.775843 34 H 2.958143 3.053655 4.256834 4.663271 6.006607 35 H 4.883028 5.287801 6.704070 6.300513 7.007251 36 H 1.085502 2.132784 4.487668 3.915022 4.949387 37 H 4.931487 3.482850 1.080120 2.213145 2.946121 38 H 6.298750 4.843945 2.718313 2.735403 2.162880 39 H 8.231333 6.870257 5.065257 4.654260 3.406316 40 H 6.949034 6.155093 5.899662 4.635165 3.406708 41 H 4.468500 3.732850 4.043487 2.677252 2.147343 42 H 2.751396 4.143582 6.476906 6.201935 7.348832 43 H 3.087866 4.117736 6.093364 6.142526 7.422043 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722540 32 H 11.914607 13.233880 13.614335 12.740369 11.365449 33 H 11.060154 12.182076 12.161556 11.015182 9.765937 34 H 6.922518 8.202488 8.661303 7.960821 6.634238 35 H 8.106466 8.962659 8.855234 7.870142 6.884297 36 H 6.273894 7.337903 7.316701 6.226671 4.934888 37 H 2.908713 4.244480 5.284205 5.315779 4.317751 38 H 1.084471 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408941 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147220 1.083366 42 H 8.616852 9.731574 9.749156 8.657222 7.387756 43 H 8.526208 9.741961 9.984965 9.069929 7.752652 31 32 33 34 35 31 C 0.000000 32 H 15.026676 0.000000 33 H 13.451786 4.168978 0.000000 34 H 10.057384 5.527596 6.131624 0.000000 35 H 9.979689 7.853150 7.020146 4.186052 0.000000 36 H 8.635843 6.862496 4.858607 3.969166 5.131834 37 H 6.626472 9.746362 9.768487 4.951593 7.501952 38 H 4.586216 11.770022 11.276469 6.804637 8.461951 39 H 2.674239 14.047514 13.163616 8.978698 9.868416 40 H 2.674211 13.214409 11.195021 8.584130 8.048748 41 H 4.599808 10.737222 8.879356 6.247263 6.223867 42 H 11.057758 5.194290 2.568195 4.800133 6.248912 43 H 11.347466 4.809821 3.514362 4.755718 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627754 2.240335 0.000000 39 H 8.339312 4.694287 2.459224 0.000000 40 H 6.545418 6.338941 4.959201 4.302043 0.000000 41 H 4.125888 4.793280 4.296658 4.958209 2.482235 42 H 2.485727 7.482181 8.852034 10.702840 8.919467 43 H 3.242407 6.968740 8.563985 10.616119 9.503461 41 42 43 41 H 0.000000 42 H 6.563854 0.000000 43 H 7.116193 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278185 0.0637802 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4416565083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1165 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1303 248. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000000035 -0.000000998 2 9 0.000000003 0.000001311 -0.000000161 3 9 0.000000002 0.000001207 0.000001130 4 8 0.000000166 0.000000878 -0.000001062 5 1 0.000000112 0.000001266 -0.000000681 6 7 0.000000477 0.000002393 0.000000062 7 7 0.000000327 0.000001915 -0.000000506 8 7 0.000000198 0.000001521 -0.000000216 9 7 -0.000000179 -0.000000682 -0.000000192 10 7 -0.000000668 -0.000003684 0.000000631 11 6 0.000000230 0.000002455 -0.000000280 12 6 0.000000489 0.000001994 0.000000648 13 6 0.000000075 0.000001011 0.000000170 14 6 0.000000183 0.000000691 -0.000000332 15 6 0.000000269 0.000000933 0.000000177 16 6 0.000000055 0.000001132 -0.000000143 17 6 0.000000617 0.000001122 0.000000325 18 6 0.000000040 0.000001214 0.000000707 19 6 0.000000514 0.000001164 0.000001074 20 6 0.000000464 0.000001065 0.000000779 21 6 -0.000000114 0.000000331 0.000000140 22 6 0.000000172 -0.000000296 -0.000000368 23 6 -0.000000281 -0.000000871 -0.000000869 24 6 -0.000000174 -0.000001125 -0.000000419 25 6 -0.000000280 -0.000001504 -0.000000107 26 6 -0.000000390 -0.000002100 -0.000000598 27 6 -0.000000496 -0.000002373 -0.000000307 28 6 -0.000000461 -0.000002901 0.000000110 29 6 -0.000000368 -0.000002175 0.000000719 30 6 -0.000000322 -0.000001833 0.000000320 31 6 -0.000000456 -0.000003028 0.000000419 32 1 0.000000427 0.000002808 -0.000000690 33 1 0.000000417 0.000001845 0.000000845 34 1 0.000000152 0.000001021 -0.000000624 35 1 0.000000245 0.000001135 0.000001105 36 1 -0.000000004 0.000000058 0.000000428 37 1 -0.000000280 -0.000001038 -0.000001408 38 1 -0.000000369 -0.000001871 -0.000001083 39 1 -0.000000538 -0.000002847 -0.000000725 40 1 -0.000000357 -0.000002400 0.000001047 41 1 -0.000000200 -0.000001413 0.000000702 42 1 0.000000189 0.000000871 0.000000498 43 1 0.000000164 0.000000765 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000068 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 136 137 156 157 164 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 233 Trust test= 0.00D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00002 0.00209 0.00229 0.00265 Eigenvalues --- 0.00582 0.00975 0.01062 0.01551 0.01676 Eigenvalues --- 0.01707 0.01746 0.01790 0.01850 0.01863 Eigenvalues --- 0.02006 0.02079 0.02103 0.02118 0.02137 Eigenvalues --- 0.02158 0.02181 0.02208 0.02280 0.02299 Eigenvalues --- 0.02328 0.02426 0.02571 0.02646 0.03099 Eigenvalues --- 0.03380 0.03516 0.03576 0.04391 0.04865 Eigenvalues --- 0.05329 0.05512 0.06137 0.06371 0.06819 Eigenvalues --- 0.07082 0.07288 0.08642 0.09700 0.10886 Eigenvalues --- 0.11626 0.12783 0.13711 0.13918 0.14510 Eigenvalues --- 0.14999 0.15117 0.15279 0.15789 0.15892 Eigenvalues --- 0.15961 0.16238 0.16934 0.17655 0.20036 Eigenvalues --- 0.20754 0.21626 0.21726 0.22062 0.22340 Eigenvalues --- 0.23084 0.23401 0.23606 0.23887 0.24060 Eigenvalues --- 0.24686 0.26097 0.26408 0.27616 0.27900 Eigenvalues --- 0.29014 0.29393 0.29842 0.30511 0.31289 Eigenvalues --- 0.32317 0.32946 0.33820 0.33998 0.34297 Eigenvalues --- 0.34822 0.34955 0.35174 0.35236 0.35287 Eigenvalues --- 0.35437 0.35543 0.35778 0.35855 0.35954 Eigenvalues --- 0.36116 0.36304 0.37099 0.38284 0.40213 Eigenvalues --- 0.42610 0.43481 0.44214 0.45161 0.45765 Eigenvalues --- 0.45795 0.46674 0.47448 0.48188 0.49314 Eigenvalues --- 0.49554 0.50591 0.51164 0.51645 0.52540 Eigenvalues --- 0.52903 0.55060 0.55997 0.59102 0.60356 Eigenvalues --- 0.61514 0.67501 1.28608 Eigenvalue 1 is 4.79D-08 Eigenvector: D88 D87 D86 D85 D61 1 0.44054 0.43309 0.36639 0.35894 -0.13305 D51 D52 D47 D48 D54 1 -0.12344 -0.12300 -0.12275 -0.12231 0.12090 Eigenvalue 2 is 1.93D-05 Eigenvector: D85 D86 D87 D88 D22 1 0.32585 0.30568 0.25950 0.23932 -0.20261 D21 D20 D61 D19 D52 1 -0.19613 -0.19243 0.17526 -0.16632 0.16597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.53888161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.42799 -0.42799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048939 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00002 -0.00002 3.29512 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 -0.00001 -0.00001 2.53573 R4 2.54982 -0.00000 0.00000 -0.00003 -0.00003 2.54979 R5 1.84804 -0.00000 0.00000 -0.00006 -0.00006 1.84798 R6 2.60627 -0.00000 0.00000 0.00000 0.00000 2.60628 R7 2.56109 0.00000 -0.00000 0.00002 0.00002 2.56110 R8 2.49874 0.00000 -0.00000 0.00004 0.00004 2.49878 R9 2.55184 -0.00000 -0.00000 -0.00005 -0.00005 2.55179 R10 2.49601 -0.00000 0.00000 -0.00001 -0.00001 2.49600 R11 2.53400 -0.00000 0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00002 0.00002 2.74948 R13 2.45747 -0.00000 0.00000 0.00001 0.00001 2.45748 R14 2.60383 0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00001 0.00001 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00001 -0.00001 2.04157 R17 2.04161 0.00000 -0.00000 0.00001 0.00001 2.04162 R18 2.86575 -0.00000 0.00000 0.00003 0.00003 2.86578 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 0.00000 -0.00000 -0.00001 -0.00001 2.06605 R21 2.95001 -0.00000 0.00000 0.00001 0.00001 2.95003 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00001 2.77734 R23 2.79949 -0.00000 0.00000 0.00004 0.00004 2.79953 R24 2.78119 -0.00000 -0.00000 0.00002 0.00002 2.78121 R25 2.98078 -0.00000 0.00000 0.00002 0.00002 2.98081 R26 2.54477 -0.00000 0.00000 -0.00001 -0.00001 2.54475 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00003 0.00003 2.74564 R29 2.54389 0.00000 -0.00000 -0.00001 -0.00001 2.54388 R30 2.05715 0.00000 -0.00000 -0.00001 -0.00001 2.05714 R31 2.51868 -0.00000 0.00000 0.00002 0.00002 2.51870 R32 2.79271 -0.00000 0.00000 -0.00001 -0.00001 2.79270 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00002 0.00002 2.58560 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00003 0.00003 2.78782 R37 2.64833 0.00000 0.00000 0.00001 0.00001 2.64834 R38 2.64711 -0.00000 0.00000 0.00001 0.00001 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04935 -0.00000 -0.00000 -0.00002 -0.00002 2.04933 R41 2.64609 -0.00000 0.00000 -0.00001 -0.00001 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00001 -0.00001 2.04858 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 -0.00000 -0.00002 -0.00002 2.71731 R45 2.62077 0.00000 0.00000 0.00001 0.00001 2.62078 R46 2.04889 -0.00000 0.00000 -0.00001 -0.00001 2.04888 R47 2.04727 0.00000 0.00000 0.00001 0.00001 2.04727 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55368 A2 1.87030 0.00000 0.00000 0.00002 0.00002 1.87032 A3 1.79478 -0.00000 -0.00000 -0.00007 -0.00007 1.79472 A4 1.79501 -0.00000 0.00000 -0.00001 -0.00001 1.79500 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 -0.00000 0.00006 0.00006 2.09752 A7 2.27350 -0.00000 0.00000 -0.00006 -0.00006 2.27344 A8 1.94956 0.00000 -0.00000 -0.00002 -0.00002 1.94954 A9 1.99857 -0.00000 0.00000 0.00005 0.00005 1.99861 A10 2.15963 -0.00000 -0.00000 -0.00002 -0.00002 2.15961 A11 2.12499 0.00000 -0.00000 -0.00003 -0.00003 2.12496 A12 1.92419 -0.00000 0.00000 0.00003 0.00003 1.92422 A13 2.21697 0.00000 -0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 -0.00000 -0.00003 -0.00003 2.14199 A15 1.92404 -0.00000 0.00000 0.00002 0.00002 1.92407 A16 1.88822 0.00000 0.00000 -0.00001 -0.00001 1.88821 A17 1.90417 0.00000 -0.00000 0.00001 0.00001 1.90418 A18 1.96321 0.00000 0.00000 -0.00001 -0.00001 1.96319 A19 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00001 -0.00001 1.91039 A21 1.97950 -0.00000 -0.00000 0.00001 0.00001 1.97951 A22 2.00568 -0.00000 0.00000 -0.00003 -0.00003 2.00565 A23 2.00206 0.00000 -0.00000 -0.00003 -0.00003 2.00203 A24 2.11731 0.00000 0.00000 -0.00001 -0.00001 2.11730 A25 2.10861 0.00000 0.00000 0.00006 0.00006 2.10867 A26 2.03184 -0.00000 -0.00000 -0.00000 -0.00000 2.03184 A27 2.14731 0.00000 -0.00000 0.00010 0.00010 2.14741 A28 1.94764 0.00000 -0.00000 -0.00005 -0.00005 1.94759 A29 2.07649 -0.00000 0.00000 0.00007 0.00007 2.07656 A30 2.10661 -0.00000 0.00000 -0.00008 -0.00008 2.10653 A31 2.10008 0.00000 -0.00000 0.00001 0.00001 2.10009 A32 2.08542 -0.00000 -0.00000 -0.00001 -0.00001 2.08540 A33 2.09759 -0.00000 0.00000 0.00001 0.00001 2.09760 A34 2.10963 -0.00000 0.00000 -0.00002 -0.00002 2.10961 A35 2.07425 0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 0.00002 0.00002 2.08179 A37 2.01782 -0.00000 0.00000 -0.00004 -0.00004 2.01778 A38 2.06517 0.00000 -0.00000 -0.00001 -0.00001 2.06517 A39 2.18079 -0.00000 0.00000 0.00003 0.00003 2.18082 A40 2.15296 0.00000 -0.00000 0.00004 0.00004 2.15300 A41 2.06056 0.00000 -0.00000 0.00007 0.00007 2.06063 A42 2.12883 0.00000 -0.00000 -0.00003 -0.00003 2.12880 A43 2.08531 -0.00000 0.00000 -0.00004 -0.00004 2.08528 A44 2.18386 -0.00000 0.00000 0.00009 0.00009 2.18394 A45 2.03210 0.00000 -0.00000 -0.00000 -0.00000 2.03210 A46 2.12829 0.00000 -0.00000 -0.00012 -0.00012 2.12816 A47 1.93502 0.00000 0.00000 -0.00001 -0.00001 1.93501 A48 1.94958 -0.00000 0.00000 0.00001 0.00001 1.94959 A49 1.99285 -0.00000 0.00000 0.00001 0.00001 1.99287 A50 2.19238 0.00000 0.00000 0.00004 0.00004 2.19242 A51 2.09789 -0.00000 -0.00000 -0.00005 -0.00005 2.09783 A52 1.93215 -0.00000 0.00000 -0.00001 -0.00001 1.93214 A53 2.09990 0.00000 0.00000 -0.00003 -0.00003 2.09987 A54 2.25113 0.00000 -0.00000 0.00005 0.00005 2.25118 A55 1.99649 -0.00000 0.00000 0.00001 0.00001 1.99650 A56 2.07837 -0.00000 -0.00000 -0.00004 -0.00004 2.07833 A57 2.20832 0.00000 0.00000 0.00003 0.00003 2.20835 A58 2.11660 0.00000 0.00000 0.00002 0.00002 2.11661 A59 2.08747 -0.00000 -0.00000 -0.00002 -0.00002 2.08745 A60 2.07912 -0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00001 -0.00001 2.10129 A63 2.07525 0.00000 -0.00000 0.00001 0.00001 2.07526 A64 2.08711 -0.00000 0.00000 -0.00001 -0.00001 2.08710 A65 2.10225 -0.00000 0.00000 0.00001 0.00001 2.10226 A66 2.09383 0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 0.00000 -0.00000 0.00002 0.00002 2.10005 A68 2.09089 0.00000 -0.00000 -0.00001 -0.00001 2.09088 A69 2.09227 -0.00000 0.00000 -0.00001 -0.00001 2.09226 A70 2.08729 -0.00000 0.00000 -0.00001 -0.00001 2.08728 A71 2.09338 0.00000 -0.00000 0.00001 0.00001 2.09339 A72 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10620 0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 -0.00000 -0.00001 -0.00001 2.07834 A75 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09865 A76 3.14169 -0.00000 0.00000 0.00011 0.00011 3.14180 A77 3.14164 -0.00000 0.00000 -0.00002 -0.00002 3.14162 D1 0.00857 -0.00000 0.00000 0.00002 0.00002 0.00860 D2 3.13760 0.00000 -0.00000 0.00006 0.00006 3.13766 D3 -0.00895 0.00000 -0.00000 -0.00007 -0.00007 -0.00902 D4 3.13216 -0.00000 0.00000 0.00001 0.00001 3.13217 D5 -0.89828 -0.00000 0.00000 -0.00008 -0.00008 -0.89836 D6 1.64393 0.00000 0.00000 -0.00013 -0.00013 1.64380 D7 2.86347 -0.00000 0.00000 -0.00015 -0.00014 2.86332 D8 -0.00672 -0.00000 0.00000 -0.00002 -0.00002 -0.00674 D9 3.13458 -0.00000 -0.00000 -0.00001 -0.00001 3.13457 D10 0.00549 0.00000 0.00000 0.00003 0.00003 0.00552 D11 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D12 -0.00131 -0.00000 0.00000 0.00002 0.00002 -0.00129 D13 3.13371 -0.00000 -0.00000 -0.00024 -0.00024 3.13347 D14 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D15 -3.13624 0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00281 0.00000 -0.00000 -0.00003 -0.00003 -0.00284 D17 3.13436 0.00000 -0.00000 -0.00001 -0.00001 3.13435 D18 -3.13696 0.00000 0.00000 0.00026 0.00026 -3.13670 D19 0.00020 0.00000 0.00000 0.00028 0.00028 0.00049 D20 -0.82723 0.00000 -0.00000 0.00037 0.00037 -0.82686 D21 -2.98057 0.00000 -0.00000 0.00038 0.00037 -2.98020 D22 1.22566 0.00000 -0.00000 0.00039 0.00038 1.22604 D23 2.30626 0.00000 -0.00001 0.00005 0.00005 2.30631 D24 0.15292 0.00000 -0.00001 0.00006 0.00005 0.15297 D25 -1.92404 0.00000 -0.00001 0.00007 0.00006 -1.92398 D26 -0.00562 0.00000 -0.00000 0.00003 0.00003 -0.00559 D27 -3.13539 -0.00000 0.00000 -0.00001 -0.00001 -3.13540 D28 -0.00157 -0.00000 -0.00000 -0.00008 -0.00008 -0.00165 D29 -3.13791 0.00000 -0.00000 0.00004 0.00004 -3.13787 D30 1.20809 0.00000 -0.00000 0.00005 0.00005 1.20814 D31 -1.29144 0.00000 -0.00000 0.00012 0.00012 -1.29132 D32 -2.59554 0.00000 -0.00000 0.00009 0.00009 -2.59545 D33 -2.96605 0.00000 -0.00000 0.00005 0.00005 -2.96600 D34 0.81760 0.00000 -0.00000 0.00011 0.00011 0.81772 D35 -0.48650 0.00000 -0.00000 0.00008 0.00008 -0.48642 D36 -0.86381 0.00000 -0.00000 0.00003 0.00003 -0.86378 D37 2.91985 0.00000 -0.00000 0.00010 0.00010 2.91994 D38 1.61574 0.00000 -0.00000 0.00007 0.00007 1.61581 D39 -0.03983 0.00000 -0.00000 -0.00010 -0.00010 -0.03993 D40 -2.56006 0.00000 -0.00000 -0.00018 -0.00018 -2.56024 D41 2.45083 -0.00000 -0.00000 -0.00016 -0.00016 2.45068 D42 -0.06940 -0.00000 0.00000 -0.00024 -0.00024 -0.06964 D43 0.07408 0.00000 -0.00000 -0.00016 -0.00016 0.07391 D44 2.66964 0.00000 -0.00000 0.00003 0.00003 2.66967 D45 -2.39756 0.00000 -0.00000 -0.00021 -0.00021 -2.39777 D46 0.19800 0.00000 -0.00000 -0.00001 -0.00001 0.19799 D47 -2.86957 0.00000 0.00000 -0.00027 -0.00027 -2.86983 D48 0.28713 -0.00000 0.00000 -0.00027 -0.00027 0.28686 D49 -0.28055 -0.00000 0.00000 -0.00015 -0.00014 -0.28070 D50 2.87615 -0.00000 0.00000 -0.00015 -0.00015 2.87600 D51 2.30013 -0.00000 0.00000 -0.00028 -0.00028 2.29985 D52 -0.82636 -0.00000 0.00000 -0.00028 -0.00028 -0.82664 D53 0.06117 -0.00000 -0.00000 0.00025 0.00025 0.06142 D54 3.06602 -0.00000 -0.00000 0.00025 0.00025 3.06627 D55 -2.48518 0.00000 -0.00000 0.00016 0.00016 -2.48503 D56 0.51966 -0.00000 -0.00000 0.00017 0.00017 0.51983 D57 1.22831 0.00000 -0.00000 0.00024 0.00024 1.22855 D58 -2.05003 0.00000 -0.00000 0.00025 0.00025 -2.04978 D59 -0.20680 -0.00000 -0.00000 -0.00018 -0.00018 -0.20698 D60 -2.55868 -0.00000 -0.00000 -0.00004 -0.00004 -2.55872 D61 2.32188 -0.00000 -0.00000 -0.00031 -0.00031 2.32157 D62 -0.03001 -0.00000 -0.00000 -0.00016 -0.00016 -0.03017 D63 3.13389 -0.00000 -0.00000 0.00007 0.00007 3.13396 D64 -0.21011 -0.00000 -0.00000 0.00009 0.00009 -0.21002 D65 -0.02292 0.00000 -0.00000 0.00007 0.00007 -0.02285 D66 2.91626 0.00000 0.00000 0.00009 0.00009 2.91636 D67 -2.83403 -0.00000 0.00000 -0.00005 -0.00005 -2.83408 D68 0.50738 0.00000 -0.00000 0.00005 0.00005 0.50743 D69 0.50585 -0.00000 -0.00000 -0.00007 -0.00007 0.50578 D70 -2.43593 0.00000 -0.00000 0.00004 0.00004 -2.43589 D71 -0.27011 0.00000 -0.00000 0.00010 0.00010 -0.27001 D72 2.65667 -0.00000 0.00000 -0.00001 -0.00001 2.65666 D73 2.74735 -0.00000 -0.00000 -0.00014 -0.00014 2.74720 D74 -0.25196 0.00000 0.00000 -0.00016 -0.00016 -0.25212 D75 -0.11180 0.00000 0.00000 0.00012 0.00012 -0.11167 D76 3.01653 0.00000 -0.00000 0.00016 0.00016 3.01669 D77 1.20784 -0.00000 0.00000 0.00009 0.00010 1.20793 D78 -1.94702 0.00000 -0.00000 0.00013 0.00013 -1.94688 D79 -2.72922 0.00000 0.00000 -0.00006 -0.00006 -2.72928 D80 0.39911 0.00000 -0.00000 -0.00002 -0.00002 0.39909 D81 0.00799 -0.00000 0.00000 0.00010 0.00010 0.00809 D82 -3.13932 -0.00000 0.00000 -0.00003 -0.00003 -3.13935 D83 -3.13307 0.00000 -0.00000 0.00001 0.00001 -3.13306 D84 0.00280 -0.00000 -0.00000 -0.00012 -0.00012 0.00269 D85 -3.06468 -0.00000 0.00000 -0.00028 -0.00028 -3.06496 D86 0.07825 0.00000 0.00000 -0.00025 -0.00025 0.07801 D87 0.08287 0.00000 0.00000 -0.00015 -0.00015 0.08273 D88 -3.05738 0.00000 -0.00000 -0.00011 -0.00011 -3.05750 D89 -3.13569 0.00000 -0.00000 0.00008 0.00008 -3.13561 D90 0.01121 0.00000 0.00000 0.00003 0.00003 0.01124 D91 0.00457 0.00000 -0.00000 0.00004 0.00004 0.00461 D92 -3.13171 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D93 3.13674 -0.00000 0.00000 -0.00005 -0.00005 3.13669 D94 -0.00378 -0.00000 0.00000 -0.00006 -0.00006 -0.00384 D95 -0.00355 -0.00000 -0.00000 -0.00001 -0.00001 -0.00356 D96 3.13912 0.00000 0.00000 -0.00002 -0.00002 3.13909 D97 -0.00233 -0.00000 -0.00000 -0.00005 -0.00005 -0.00238 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13403 0.00000 -0.00000 -0.00000 -0.00000 3.13403 D100 -0.00502 0.00000 0.00000 0.00004 0.00004 -0.00498 D101 -0.00098 0.00000 0.00000 0.00004 0.00004 -0.00095 D102 -3.14108 -0.00000 0.00000 0.00004 0.00004 -3.14104 D103 3.13808 0.00000 -0.00000 -0.00001 -0.00001 3.13807 D104 -0.00202 -0.00000 -0.00000 -0.00001 -0.00001 -0.00203 D105 0.00199 0.00000 -0.00000 -0.00001 -0.00001 0.00198 D106 -3.14073 -0.00000 -0.00000 -0.00001 -0.00001 -3.14074 D107 -3.14109 0.00000 -0.00000 -0.00001 -0.00001 -3.14111 D108 -0.00063 0.00000 -0.00000 -0.00001 -0.00001 -0.00065 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 -0.00000 0.00000 0.00001 0.00001 3.14082 D111 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D112 0.00036 0.00000 -0.00000 0.00001 0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002275 0.000006 NO RMS Displacement 0.000489 0.000004 NO Predicted change in Energy=-2.257632D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649458 5.299676 7.298040 2 9 0 -1.111882 7.918699 3.844377 3 9 0 3.887893 9.620646 3.884858 4 8 0 3.116126 5.624032 4.903820 5 1 0 3.257254 5.387432 3.965518 6 7 0 5.253759 7.459479 0.949265 7 7 0 4.347524 6.054927 2.456813 8 7 0 4.950435 7.089398 3.081164 9 7 0 2.054929 7.542325 8.479387 10 7 0 -0.391439 9.415288 15.445474 11 6 0 4.552687 6.322759 1.179802 12 6 0 5.482240 7.916017 2.169032 13 6 0 4.939834 7.173695 4.533645 14 6 0 3.540496 6.926571 5.063332 15 6 0 2.419627 8.004682 4.927970 16 6 0 1.063924 7.507903 4.596351 17 6 0 0.117008 8.358201 4.156189 18 6 0 0.344798 9.789589 4.257440 19 6 0 1.632235 10.179152 4.203573 20 6 0 2.658090 9.343885 4.366076 21 6 0 3.076535 7.577144 6.296836 22 6 0 2.297594 6.917048 7.365254 23 6 0 1.011239 5.521604 8.873257 24 6 0 1.324856 6.764569 9.351546 25 6 0 0.953809 7.318397 10.667588 26 6 0 0.291580 6.537920 11.624848 27 6 0 -0.057644 7.072324 12.854653 28 6 0 0.257669 8.405647 13.143649 29 6 0 0.922077 9.195096 12.198885 30 6 0 1.265609 8.649960 10.970801 31 6 0 -0.101943 8.964785 14.418682 32 1 0 4.183555 5.676273 0.396886 33 1 0 6.010825 8.819304 2.437147 34 1 0 0.835299 6.457033 4.723976 35 1 0 -0.487123 10.425166 4.555736 36 1 0 3.703665 8.371389 6.689514 37 1 0 0.448230 4.732408 9.349546 38 1 0 0.048368 5.502061 11.415333 39 1 0 -0.569665 6.464865 13.592229 40 1 0 1.163905 10.226543 12.429469 41 1 0 1.779630 9.251952 10.231154 42 1 0 5.326464 8.148517 4.819748 43 1 0 5.585471 6.391639 4.942135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139268 0.000000 3 F 5.944004 5.281667 0.000000 4 O 2.826413 4.925847 4.196050 0.000000 5 H 3.701136 5.050875 4.280691 0.977910 0.000000 6 N 7.613322 7.008134 3.892807 4.855600 4.168597 7 N 5.593518 5.933304 3.868452 2.773059 1.977481 8 N 5.646379 6.166192 2.860444 2.972216 2.558444 9 N 2.566995 5.626159 5.365526 4.194123 5.144333 10 N 9.353299 11.719397 12.328937 11.738956 12.701415 11 C 6.848961 6.460211 4.316867 4.052189 3.211417 12 C 6.916804 6.803619 2.896854 4.281444 3.817286 13 C 4.688325 6.136235 2.741364 2.421651 2.518845 14 C 3.349139 4.910682 2.961001 1.379182 1.911641 15 C 3.677968 3.695014 2.419757 2.480562 2.911688 16 C 3.538113 2.338450 3.597875 2.802684 3.115292 17 C 4.644805 1.341849 3.985845 4.126662 4.327005 18 C 5.577339 2.406816 3.566634 5.044793 5.286455 19 C 5.778002 3.573353 2.345528 4.841632 5.065367 20 C 5.096016 4.063990 1.349290 3.786327 4.021563 21 C 2.868068 4.865599 3.263716 2.399314 3.203520 22 C 1.743700 5.002440 4.685259 2.898369 3.849530 23 C 1.714025 5.961823 7.068338 4.494159 5.398933 24 C 2.543259 6.131772 6.679147 4.928665 5.885573 25 C 3.989113 7.154275 7.740454 6.384944 7.345218 26 C 4.700889 8.025708 9.074366 7.347481 8.293623 27 C 6.077206 9.111139 10.125138 8.682517 9.635566 28 C 6.764265 9.412186 10.018979 9.154394 10.116581 29 C 6.302512 8.692754 8.837431 8.413342 9.366946 30 C 4.986072 7.548054 7.617689 7.027724 7.980271 31 C 8.197803 10.673809 11.283190 10.585329 11.547740 32 H 7.361345 6.704873 5.273656 4.631910 3.698189 33 H 7.418732 7.316034 2.691628 4.967246 4.657878 34 H 2.937369 2.588759 4.475589 2.434832 2.754119 35 H 6.193211 2.679315 4.498677 6.012941 6.304560 36 H 3.745062 5.611526 3.075822 3.328945 4.064903 37 H 2.444057 6.549296 8.098701 5.260906 6.107980 38 H 4.422279 8.031543 9.402805 7.199014 8.112325 39 H 6.774879 9.870575 11.138304 9.475257 10.415360 40 H 7.130312 9.176555 8.988748 9.034914 9.971839 41 H 4.923474 7.136478 6.697475 6.582439 7.508400 42 H 5.270503 6.515863 2.260680 3.356440 3.554565 43 H 4.715387 6.956402 3.798170 2.586186 2.717132 6 7 8 9 10 6 N 0.000000 7 N 2.250939 0.000000 8 N 2.184940 1.350350 0.000000 9 N 8.181817 6.613603 6.142468 0.000000 10 N 15.679079 14.228672 13.668267 7.617025 0.000000 11 C 1.355278 1.320826 2.088328 7.810895 15.411603 12 C 1.322295 2.198648 1.340933 7.190736 14.594924 13 C 3.609433 2.432222 1.454964 4.901780 12.349704 14 C 4.488297 2.864437 2.437915 3.775645 11.377288 15 C 4.915246 3.691198 3.263958 3.599909 10.977695 16 C 5.555024 4.179807 4.192363 4.007649 11.111241 17 C 6.121950 5.107858 5.111513 4.807415 11.350062 18 C 6.361709 5.762966 5.466860 5.079329 11.218478 19 C 5.576969 5.237671 4.670850 5.041241 11.448103 20 C 4.686479 4.161336 3.462450 4.530866 11.491639 21 C 5.775004 4.321844 3.753658 2.410066 9.955058 22 C 7.085060 5.388716 5.041895 1.300442 8.874798 23 C 9.194780 7.251619 7.177993 2.308189 7.766744 24 C 9.301479 7.561578 7.250381 1.377887 6.863521 25 C 10.628043 8.973878 8.577837 2.459844 5.388398 26 C 11.808496 10.036774 9.746979 3.743281 4.831453 27 C 13.042207 11.338240 10.981905 4.881272 3.509024 28 C 13.212083 11.681663 11.180705 5.072554 2.595980 29 C 12.179072 10.793624 10.187957 4.224887 3.509152 30 C 10.851441 9.419150 8.846449 2.838490 4.832621 31 C 14.573081 13.090124 12.553203 6.476937 1.158042 32 H 2.151809 2.100849 3.128958 8.563879 16.166966 33 H 2.153154 3.226258 2.128793 7.334062 14.510711 34 H 5.897129 4.199695 4.475831 4.094933 11.189579 35 H 7.399977 6.846771 6.547423 5.492526 10.936882 36 H 6.015384 4.867886 4.027174 2.570860 9.722470 37 H 10.054588 8.028905 8.069564 3.351759 7.732706 38 H 11.851842 9.952059 9.798381 4.099847 5.634608 39 H 13.955145 12.179667 11.888819 5.847270 3.488736 40 H 12.497146 11.269059 10.562684 4.858199 3.489056 41 H 10.071544 8.789506 8.114986 2.463189 5.650606 42 H 3.932009 3.305284 2.070218 4.946046 12.132814 43 H 4.146483 2.796911 2.086468 5.128447 12.457369 11 12 13 14 15 11 C 0.000000 12 C 2.093111 0.000000 13 C 3.481700 2.537054 0.000000 14 C 4.058439 3.623030 1.516503 0.000000 15 C 4.628992 4.123008 2.682810 1.561087 0.000000 16 C 5.024822 5.057662 3.890797 2.586393 1.481450 17 C 5.716393 5.738470 4.980480 3.820045 2.454115 18 C 6.260759 5.853634 5.294672 4.365642 2.817876 19 C 5.704735 4.907512 4.481287 3.867807 2.423440 20 C 4.782159 3.852484 3.153436 2.666123 1.471752 21 C 5.471430 4.789679 2.596824 1.469707 1.577375 22 C 6.610480 6.175811 3.881406 2.616055 2.671740 23 C 8.507229 8.406526 6.082391 4.783994 4.869755 24 C 8.797243 8.378436 6.037186 4.829502 4.722757 25 C 10.196142 9.648279 7.316733 6.184834 5.963458 26 C 11.282833 10.874492 8.502684 7.332121 7.178311 27 C 12.574543 12.065845 9.706916 8.583271 8.356941 28 C 12.880964 12.164624 9.877881 8.846250 8.504835 29 C 11.952064 11.091847 8.887313 7.932114 7.518374 30 C 10.586992 9.787226 7.557530 6.560744 6.185786 31 C 14.279840 13.503219 11.240172 10.244230 9.866799 32 H 1.080353 3.137442 4.463968 4.873653 5.391071 33 H 3.152748 1.080377 2.872344 4.072077 4.445730 34 H 5.137915 5.500039 4.170975 2.766536 2.224169 35 H 7.323002 6.901121 6.326485 5.359061 3.800855 36 H 5.939246 4.879083 2.758687 2.181419 2.210489 37 H 9.280113 9.329330 7.023338 5.722594 5.843330 38 H 11.212873 10.993099 8.606882 7.387293 7.346554 39 H 13.428590 13.008490 10.626144 9.478854 9.293884 40 H 12.380565 11.369394 9.269388 8.414153 7.923761 41 H 9.909439 8.971725 6.838687 5.934174 5.485347 42 H 4.145036 2.665448 1.087021 2.177651 2.912405 43 H 3.902119 3.166147 1.093308 2.117254 3.553122 16 17 18 19 20 16 C 0.000000 17 C 1.346625 0.000000 18 C 2.416215 1.452932 0.000000 19 C 2.759135 2.369392 1.346164 0.000000 20 C 2.442380 2.733628 2.358342 1.332838 0.000000 21 C 2.635725 3.735133 4.064043 3.638434 2.650341 22 C 3.088346 4.138838 4.660839 4.591324 3.874863 23 C 4.715939 5.576438 6.321836 6.624525 6.134869 24 C 4.820012 5.566893 6.005097 6.185102 5.769341 25 C 6.075193 6.646785 6.896934 7.101244 6.834927 26 C 7.137027 7.689263 8.053254 8.374440 8.134100 27 C 8.345490 8.794729 9.025385 9.346082 9.197344 28 C 8.632051 8.988686 8.993753 9.217359 9.148119 29 C 7.788791 8.126099 7.984562 8.086884 8.024261 30 C 6.479088 6.916888 6.871380 6.947533 6.785494 31 C 9.997997 10.282735 10.204446 10.432186 10.431509 32 H 5.542785 6.153202 6.823437 6.424642 5.615416 33 H 5.554617 6.156688 6.029825 4.913400 3.903433 34 H 1.082998 2.110157 3.400614 3.841887 3.432866 35 H 3.304213 2.190195 1.088591 2.162457 3.331292 36 H 3.477811 4.391129 4.382724 3.706580 2.727149 37 H 5.538530 6.342479 7.177417 7.586166 7.140319 38 H 7.180061 7.801116 8.349024 8.740326 8.441699 39 H 9.202302 9.648580 9.951298 10.333980 10.189654 40 H 8.292089 8.545985 8.224593 8.239353 8.248029 41 H 5.941797 6.361470 6.167095 6.100258 5.931212 42 H 4.316195 5.255732 5.275065 4.260338 2.958876 43 H 4.670118 5.864228 6.283274 5.524383 4.197280 21 22 23 24 25 21 C 0.000000 22 C 1.477834 0.000000 23 C 3.889554 2.424055 0.000000 24 C 3.613849 2.216940 1.368240 0.000000 25 C 4.865839 3.587792 2.539959 1.475252 0.000000 26 C 6.101120 4.723555 3.020276 2.507376 1.401442 27 C 7.285800 5.975345 4.404403 3.778594 2.422156 28 C 7.450588 6.306113 5.207862 4.267560 2.792418 29 C 6.487961 5.517747 4.956036 3.765239 2.422369 30 C 5.126044 4.131337 3.775051 2.485999 1.400791 31 C 8.831344 7.726697 6.621662 5.705486 4.230355 32 H 6.296683 7.324926 9.051871 9.462690 10.891059 33 H 5.005020 6.457005 8.791712 8.601695 9.775802 34 H 2.958323 3.053895 4.257055 4.663545 6.006873 35 H 4.882860 5.287243 6.703059 6.299447 7.005929 36 H 1.085501 2.132784 4.487667 3.914973 4.949300 37 H 4.931484 3.482845 1.080121 2.213178 2.946216 38 H 6.298791 4.844000 2.718392 2.735428 2.162874 39 H 8.231324 6.870288 5.065343 4.654291 3.406319 40 H 6.948860 6.155021 5.899695 4.635167 3.406710 41 H 4.468310 3.732753 4.043490 2.677238 2.147345 42 H 2.751444 4.143692 6.477096 6.202046 7.348909 43 H 3.087945 4.117973 6.093790 6.142868 7.422399 26 27 28 29 30 26 C 0.000000 27 C 1.385628 0.000000 28 C 2.407552 1.400247 0.000000 29 C 2.790632 2.428177 1.399016 0.000000 30 C 2.416034 2.790848 2.407675 1.386859 0.000000 31 C 3.721564 2.455515 1.437938 2.455435 3.722526 32 H 11.914573 13.233771 13.614038 12.739958 11.365074 33 H 11.060214 12.182064 12.161377 11.014904 9.765706 34 H 6.922732 8.202673 8.661504 7.961079 6.634525 35 H 8.104900 8.960917 8.853554 7.868713 6.883058 36 H 6.273871 7.337843 7.316550 6.226467 4.934687 37 H 2.908851 4.244631 5.284337 5.315905 4.317845 38 H 1.084460 2.132747 3.385513 3.875026 3.404196 39 H 2.148875 1.084062 2.156929 3.408939 3.874888 40 H 3.874829 3.409114 2.155684 1.084220 2.150272 41 H 3.394503 3.874158 3.393409 2.147230 1.083370 42 H 8.617046 9.731727 9.749160 8.657114 7.387655 43 H 8.526743 9.742486 9.985316 9.070118 7.752809 31 32 33 34 35 31 C 0.000000 32 H 15.026329 0.000000 33 H 13.451553 4.168960 0.000000 34 H 10.057563 5.526673 6.131557 0.000000 35 H 9.977915 7.852595 7.020723 4.186070 0.000000 36 H 8.635670 6.862297 4.858626 3.969335 5.131638 37 H 6.626601 9.746469 9.768646 4.951772 7.500866 38 H 4.586192 11.770144 11.276650 6.804814 8.460365 39 H 2.674208 14.047493 13.163666 8.978859 9.866560 40 H 2.674205 13.213868 11.194618 8.584394 8.047423 41 H 4.599802 10.736720 8.879006 6.247587 6.222939 42 H 11.057732 5.194221 2.568091 4.800089 6.249051 43 H 11.347807 4.810032 3.514178 4.755629 7.300346 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.627790 2.240476 0.000000 39 H 8.339283 4.694452 2.459234 0.000000 40 H 6.545155 6.339056 4.959196 4.302034 0.000000 41 H 4.125592 4.793343 4.296654 4.958212 2.482244 42 H 2.485795 7.482382 8.852332 10.703058 8.919247 43 H 3.242521 6.969187 8.564646 10.616741 9.503522 41 42 43 41 H 0.000000 42 H 6.563606 0.000000 43 H 7.116147 1.780079 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278293 0.0637826 0.0619148 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4571917993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000661 -0.000456 0.000325 Rot= 1.000000 0.000010 -0.000001 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3399 2661. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387519 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000004205 -0.000007984 2 9 -0.000004017 0.000001342 -0.000004916 3 9 0.000016036 -0.000011198 0.000001595 4 8 -0.000002308 0.000003310 0.000024257 5 1 0.000002428 -0.000002108 -0.000025816 6 7 -0.000006449 -0.000004552 0.000040287 7 7 -0.000006643 -0.000009141 -0.000002104 8 7 -0.000001140 0.000029829 0.000009206 9 7 0.000004085 -0.000015847 -0.000002016 10 7 0.000000433 -0.000010992 -0.000005105 11 6 0.000000631 -0.000005601 -0.000021602 12 6 0.000008358 0.000012801 -0.000009843 13 6 -0.000004783 -0.000002077 0.000002198 14 6 -0.000003956 0.000003236 -0.000011799 15 6 0.000005140 0.000007726 -0.000010345 16 6 0.000010867 -0.000002420 0.000011426 17 6 -0.000000175 0.000003988 -0.000000294 18 6 0.000008855 -0.000004986 0.000008185 19 6 0.000001240 -0.000006687 0.000001166 20 6 -0.000015332 0.000005276 -0.000002387 21 6 -0.000010595 0.000005875 -0.000007405 22 6 0.000010020 0.000001328 0.000006602 23 6 0.000010501 0.000003081 0.000004811 24 6 -0.000015599 0.000003557 0.000002372 25 6 -0.000001469 -0.000006075 -0.000001422 26 6 0.000000129 0.000007811 -0.000005329 27 6 0.000007650 -0.000006885 -0.000005664 28 6 -0.000002543 -0.000003632 0.000002972 29 6 0.000001417 -0.000010253 -0.000007186 30 6 0.000000092 -0.000000194 0.000001868 31 6 -0.000002679 0.000012097 0.000010561 32 1 0.000000204 0.000000922 -0.000003107 33 1 -0.000001692 -0.000000583 -0.000001843 34 1 -0.000000832 0.000003071 0.000001197 35 1 -0.000001145 0.000004656 -0.000000418 36 1 -0.000000671 0.000000011 0.000001277 37 1 -0.000000188 0.000001583 0.000001819 38 1 -0.000002485 -0.000009268 -0.000002744 39 1 -0.000002964 -0.000004897 0.000000867 40 1 0.000000521 0.000001378 0.000002663 41 1 -0.000002947 -0.000002574 0.000002840 42 1 -0.000000728 0.000004619 -0.000000830 43 1 0.000002803 -0.000001732 0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040287 RMS 0.000008221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025675 RMS 0.000006184 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= 2.27D-08 DEPred=-2.26D-10 R=-1.01D+02 Trust test=-1.01D+02 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00026 0.00186 0.00236 0.00528 Eigenvalues --- 0.00759 0.00958 0.01166 0.01508 0.01638 Eigenvalues --- 0.01685 0.01752 0.01818 0.01841 0.01946 Eigenvalues --- 0.02068 0.02078 0.02098 0.02120 0.02156 Eigenvalues --- 0.02165 0.02199 0.02207 0.02253 0.02307 Eigenvalues --- 0.02335 0.02442 0.02607 0.02876 0.03065 Eigenvalues --- 0.03416 0.03554 0.03560 0.04490 0.04848 Eigenvalues --- 0.05465 0.05617 0.06240 0.06403 0.06617 Eigenvalues --- 0.07053 0.07288 0.08621 0.09728 0.11039 Eigenvalues --- 0.11706 0.12803 0.13696 0.13892 0.14504 Eigenvalues --- 0.14987 0.15163 0.15687 0.15877 0.15892 Eigenvalues --- 0.15991 0.16959 0.17483 0.18292 0.20669 Eigenvalues --- 0.21021 0.21596 0.21767 0.22224 0.22581 Eigenvalues --- 0.23383 0.23536 0.23814 0.23965 0.24020 Eigenvalues --- 0.24630 0.26087 0.27414 0.27632 0.28167 Eigenvalues --- 0.28995 0.29504 0.29761 0.30976 0.31419 Eigenvalues --- 0.32343 0.32962 0.34008 0.34195 0.34262 Eigenvalues --- 0.34832 0.35092 0.35230 0.35280 0.35411 Eigenvalues --- 0.35488 0.35543 0.35814 0.35851 0.36048 Eigenvalues --- 0.36164 0.36998 0.37414 0.39481 0.41295 Eigenvalues --- 0.42585 0.43433 0.44546 0.45438 0.45767 Eigenvalues --- 0.45922 0.46925 0.47730 0.48152 0.49321 Eigenvalues --- 0.49410 0.50620 0.51123 0.51691 0.52582 Eigenvalues --- 0.52868 0.55109 0.56072 0.59146 0.60471 Eigenvalues --- 0.61481 0.67578 1.28623 Eigenvalue 1 is 9.93D-08 Eigenvector: D87 D88 D85 D86 D21 1 0.48733 0.47516 0.47346 0.46128 -0.10320 D22 D20 D24 D25 D23 1 -0.10185 -0.09870 -0.09427 -0.09293 -0.08977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.59851942D-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=T Rises=F RFO-DIIS coefs: 0.06206 0.08724 0.85071 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051183 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 -0.00000 0.00001 -0.00000 0.00001 3.29513 R2 3.23904 0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00001 0.00001 0.00000 0.00001 2.53574 R4 2.54979 0.00001 0.00003 -0.00000 0.00003 2.54982 R5 1.84798 0.00003 0.00006 0.00000 0.00006 1.84804 R6 2.60628 0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56110 -0.00000 -0.00002 -0.00000 -0.00002 2.56109 R8 2.49878 -0.00002 -0.00004 0.00000 -0.00003 2.49874 R9 2.55179 0.00002 0.00004 0.00000 0.00005 2.55184 R10 2.49600 0.00000 0.00001 -0.00000 0.00001 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00000 -0.00000 2.53399 R12 2.74948 -0.00001 -0.00002 0.00000 -0.00002 2.74947 R13 2.45748 -0.00000 -0.00001 -0.00000 -0.00001 2.45747 R14 2.60383 0.00000 -0.00000 0.00000 -0.00000 2.60383 R15 2.18838 -0.00001 -0.00001 -0.00000 -0.00001 2.18838 R16 2.04157 0.00000 0.00001 0.00000 0.00001 2.04158 R17 2.04162 -0.00000 -0.00001 0.00000 -0.00001 2.04161 R18 2.86578 -0.00002 -0.00003 -0.00001 -0.00003 2.86574 R19 2.05417 0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06605 0.00000 0.00001 0.00000 0.00001 2.06607 R21 2.95003 -0.00002 -0.00001 -0.00000 -0.00002 2.95001 R22 2.77734 -0.00000 0.00001 0.00000 0.00001 2.77735 R23 2.79953 -0.00001 -0.00004 -0.00000 -0.00004 2.79949 R24 2.78121 -0.00002 -0.00001 0.00000 -0.00001 2.78119 R25 2.98081 0.00000 -0.00002 -0.00002 -0.00004 2.98077 R26 2.54475 0.00000 0.00001 -0.00000 0.00001 2.54476 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74564 0.00000 -0.00002 0.00000 -0.00002 2.74562 R29 2.54388 -0.00000 0.00001 -0.00000 0.00001 2.54389 R30 2.05714 0.00000 0.00001 0.00000 0.00001 2.05715 R31 2.51870 -0.00001 -0.00002 -0.00000 -0.00003 2.51867 R32 2.79270 -0.00000 0.00001 0.00000 0.00001 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58560 -0.00001 -0.00002 -0.00000 -0.00002 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78782 -0.00001 -0.00002 0.00000 -0.00002 2.78780 R37 2.64834 -0.00001 -0.00001 -0.00000 -0.00001 2.64833 R38 2.64711 -0.00000 -0.00000 -0.00000 -0.00001 2.64710 R39 2.61846 -0.00000 -0.00000 0.00000 -0.00000 2.61846 R40 2.04933 0.00001 0.00002 0.00000 0.00002 2.04935 R41 2.64608 0.00001 0.00001 0.00000 0.00001 2.64609 R42 2.04858 0.00000 0.00001 0.00000 0.00001 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00001 2.64376 R44 2.71731 0.00001 0.00002 0.00001 0.00002 2.71733 R45 2.62078 -0.00000 -0.00001 0.00000 -0.00001 2.62078 R46 2.04888 0.00000 0.00001 0.00000 0.00001 2.04889 R47 2.04727 -0.00000 -0.00001 -0.00000 -0.00001 2.04727 A1 1.55368 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87032 -0.00000 -0.00002 -0.00001 -0.00002 1.87030 A3 1.79472 0.00003 0.00007 0.00000 0.00007 1.79479 A4 1.79500 -0.00000 0.00001 0.00000 0.00001 1.79501 A5 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A6 2.09752 -0.00001 -0.00005 0.00000 -0.00005 2.09747 A7 2.27344 0.00001 0.00005 0.00000 0.00005 2.27349 A8 1.94954 0.00000 0.00002 -0.00000 0.00001 1.94956 A9 1.99861 -0.00002 -0.00004 -0.00000 -0.00005 1.99857 A10 2.15961 0.00001 0.00002 0.00000 0.00002 2.15963 A11 2.12496 0.00001 0.00002 0.00000 0.00003 2.12499 A12 1.92422 -0.00001 -0.00003 -0.00000 -0.00003 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14199 0.00001 0.00003 0.00000 0.00003 2.14202 A15 1.92407 -0.00001 -0.00002 -0.00001 -0.00003 1.92404 A16 1.88821 0.00000 0.00001 0.00000 0.00001 1.88822 A17 1.90418 0.00000 -0.00001 0.00000 -0.00000 1.90418 A18 1.96319 0.00000 0.00001 0.00000 0.00001 1.96321 A19 1.87323 0.00001 0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00001 0.00000 0.00001 1.91039 A21 1.97951 0.00001 -0.00001 -0.00000 -0.00001 1.97950 A22 2.00565 0.00001 0.00003 0.00000 0.00003 2.00568 A23 2.00203 -0.00000 0.00003 -0.00000 0.00003 2.00206 A24 2.11730 -0.00002 0.00001 0.00001 0.00002 2.11732 A25 2.10867 -0.00001 -0.00005 -0.00000 -0.00006 2.10861 A26 2.03184 0.00000 0.00000 -0.00000 -0.00000 2.03184 A27 2.14741 -0.00001 -0.00010 -0.00001 -0.00011 2.14730 A28 1.94759 0.00001 0.00004 0.00000 0.00005 1.94764 A29 2.07656 -0.00000 -0.00006 -0.00000 -0.00006 2.07650 A30 2.10653 -0.00000 0.00008 0.00001 0.00008 2.10662 A31 2.10009 -0.00001 -0.00001 0.00000 -0.00000 2.10008 A32 2.08540 0.00000 0.00001 -0.00000 0.00001 2.08541 A33 2.09760 0.00000 -0.00001 -0.00000 -0.00001 2.09759 A34 2.10961 0.00000 0.00002 -0.00000 0.00002 2.10963 A35 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08179 -0.00000 -0.00002 -0.00000 -0.00002 2.08177 A37 2.01778 0.00000 0.00004 -0.00000 0.00003 2.01781 A38 2.06517 0.00000 0.00001 0.00000 0.00001 2.06518 A39 2.18082 -0.00000 -0.00002 -0.00000 -0.00003 2.18079 A40 2.15300 -0.00000 -0.00004 0.00001 -0.00003 2.15297 A41 2.06063 -0.00002 -0.00007 -0.00001 -0.00007 2.06056 A42 2.12880 0.00002 0.00003 0.00001 0.00004 2.12883 A43 2.08528 0.00000 0.00003 -0.00000 0.00003 2.08531 A44 2.18394 0.00000 -0.00008 -0.00001 -0.00009 2.18386 A45 2.03210 -0.00000 0.00000 -0.00000 -0.00000 2.03210 A46 2.12816 0.00001 0.00011 0.00001 0.00013 2.12829 A47 1.93501 -0.00001 0.00001 0.00000 0.00002 1.93502 A48 1.94959 0.00000 -0.00001 -0.00000 -0.00001 1.94958 A49 1.99287 -0.00000 -0.00001 0.00000 -0.00001 1.99285 A50 2.19242 -0.00001 -0.00004 -0.00000 -0.00004 2.19237 A51 2.09783 0.00002 0.00005 0.00000 0.00005 2.09789 A52 1.93214 0.00000 0.00001 0.00000 0.00001 1.93215 A53 2.09987 0.00000 0.00003 0.00001 0.00004 2.09991 A54 2.25118 -0.00001 -0.00004 -0.00001 -0.00005 2.25113 A55 1.99650 -0.00000 -0.00001 -0.00000 -0.00001 1.99649 A56 2.07833 0.00001 0.00004 0.00000 0.00004 2.07837 A57 2.20835 -0.00001 -0.00003 -0.00000 -0.00003 2.20832 A58 2.11661 -0.00001 -0.00002 0.00000 -0.00002 2.11660 A59 2.08745 0.00001 0.00002 -0.00000 0.00002 2.08746 A60 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A62 2.10129 -0.00000 0.00001 -0.00000 0.00000 2.10130 A63 2.07526 -0.00000 -0.00001 0.00000 -0.00001 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.10226 -0.00000 -0.00001 -0.00000 -0.00001 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10005 -0.00000 -0.00002 -0.00000 -0.00002 2.10003 A68 2.09088 0.00000 0.00001 0.00000 0.00002 2.09090 A69 2.09226 0.00000 0.00001 -0.00000 0.00000 2.09226 A70 2.08728 0.00000 0.00001 -0.00000 0.00001 2.08729 A71 2.09339 -0.00000 -0.00001 0.00000 -0.00001 2.09338 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A74 2.07834 0.00000 0.00001 0.00000 0.00001 2.07835 A75 2.09865 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A76 3.14180 -0.00001 -0.00010 -0.00004 -0.00014 3.14166 A77 3.14162 0.00000 0.00002 -0.00000 0.00001 3.14163 D1 0.00860 -0.00000 -0.00002 -0.00000 -0.00003 0.00857 D2 3.13766 -0.00000 -0.00006 0.00002 -0.00004 3.13763 D3 -0.00902 0.00000 0.00007 0.00001 0.00007 -0.00895 D4 3.13217 0.00000 -0.00001 -0.00003 -0.00004 3.13214 D5 -0.89836 0.00000 0.00006 -0.00005 0.00002 -0.89834 D6 1.64380 -0.00001 0.00012 -0.00003 0.00008 1.64388 D7 2.86332 0.00000 0.00013 -0.00004 0.00009 2.86341 D8 -0.00674 0.00000 0.00002 -0.00000 0.00001 -0.00673 D9 3.13457 0.00000 0.00001 -0.00000 0.00001 3.13458 D10 0.00552 -0.00000 -0.00003 -0.00000 -0.00003 0.00549 D11 -3.13144 -0.00000 -0.00000 0.00000 -0.00000 -3.13144 D12 -0.00129 0.00000 -0.00002 -0.00001 -0.00003 -0.00132 D13 3.13347 0.00000 0.00023 0.00000 0.00023 3.13370 D14 0.00507 -0.00000 0.00000 0.00001 0.00001 0.00508 D15 -3.13624 -0.00000 0.00001 0.00001 0.00002 -3.13623 D16 -0.00284 -0.00000 0.00003 0.00001 0.00004 -0.00280 D17 3.13435 -0.00000 0.00001 0.00000 0.00001 3.13436 D18 -3.13670 -0.00000 -0.00025 -0.00000 -0.00025 -3.13695 D19 0.00049 -0.00000 -0.00027 -0.00001 -0.00028 0.00021 D20 -0.82686 -0.00000 -0.00034 0.00008 -0.00026 -0.82712 D21 -2.98020 -0.00000 -0.00034 0.00008 -0.00026 -2.98046 D22 1.22604 -0.00000 -0.00035 0.00008 -0.00027 1.22577 D23 2.30631 -0.00000 -0.00003 0.00009 0.00006 2.30636 D24 0.15297 0.00000 -0.00004 0.00009 0.00005 0.15302 D25 -1.92398 -0.00000 -0.00005 0.00009 0.00004 -1.92394 D26 -0.00559 -0.00000 -0.00002 -0.00000 -0.00003 -0.00562 D27 -3.13540 -0.00000 0.00001 -0.00003 -0.00002 -3.13542 D28 -0.00165 0.00000 0.00008 0.00001 0.00009 -0.00157 D29 -3.13787 0.00000 -0.00003 0.00002 -0.00001 -3.13789 D30 1.20814 0.00000 -0.00005 0.00001 -0.00003 1.20811 D31 -1.29132 -0.00000 -0.00011 0.00000 -0.00011 -1.29143 D32 -2.59545 0.00000 -0.00008 0.00001 -0.00007 -2.59553 D33 -2.96600 -0.00000 -0.00005 0.00001 -0.00004 -2.96604 D34 0.81772 -0.00000 -0.00011 -0.00000 -0.00011 0.81761 D35 -0.48642 -0.00000 -0.00008 0.00000 -0.00007 -0.48649 D36 -0.86378 0.00000 -0.00003 0.00001 -0.00002 -0.86379 D37 2.91994 -0.00000 -0.00009 0.00000 -0.00009 2.91986 D38 1.61581 0.00000 -0.00006 0.00001 -0.00005 1.61576 D39 -0.03993 0.00000 0.00010 -0.00001 0.00009 -0.03984 D40 -2.56024 0.00000 0.00017 0.00001 0.00018 -2.56006 D41 2.45068 0.00000 0.00015 0.00000 0.00015 2.45083 D42 -0.06964 0.00000 0.00022 0.00002 0.00025 -0.06939 D43 0.07391 0.00000 0.00015 0.00001 0.00017 0.07408 D44 2.66967 -0.00000 -0.00003 -0.00001 -0.00004 2.66963 D45 -2.39777 -0.00000 0.00020 0.00002 0.00022 -2.39755 D46 0.19799 -0.00001 0.00001 -0.00000 0.00001 0.19800 D47 -2.86983 0.00000 0.00025 0.00004 0.00028 -2.86955 D48 0.28686 0.00000 0.00025 0.00002 0.00028 0.28714 D49 -0.28070 -0.00000 0.00014 0.00001 0.00015 -0.28055 D50 2.87600 -0.00000 0.00014 0.00000 0.00014 2.87614 D51 2.29985 0.00000 0.00026 0.00003 0.00029 2.30014 D52 -0.82664 0.00000 0.00026 0.00002 0.00028 -0.82636 D53 0.06142 0.00000 -0.00023 -0.00003 -0.00026 0.06115 D54 3.06627 0.00000 -0.00024 -0.00004 -0.00028 3.06599 D55 -2.48503 0.00000 -0.00015 -0.00002 -0.00016 -2.48519 D56 0.51983 0.00000 -0.00016 -0.00002 -0.00018 0.51965 D57 1.22855 -0.00000 -0.00022 -0.00003 -0.00025 1.22830 D58 -2.04978 -0.00000 -0.00023 -0.00004 -0.00026 -2.05005 D59 -0.20698 0.00001 0.00017 0.00001 0.00018 -0.20680 D60 -2.55872 0.00000 0.00003 -0.00001 0.00003 -2.55869 D61 2.32157 0.00002 0.00029 0.00003 0.00032 2.32188 D62 -0.03017 0.00001 0.00015 0.00001 0.00016 -0.03001 D63 3.13396 -0.00000 -0.00007 -0.00001 -0.00008 3.13388 D64 -0.21002 0.00000 -0.00008 -0.00001 -0.00009 -0.21012 D65 -0.02285 -0.00000 -0.00007 0.00000 -0.00007 -0.02291 D66 2.91636 0.00000 -0.00009 0.00000 -0.00008 2.91627 D67 -2.83408 0.00000 0.00005 0.00001 0.00005 -2.83402 D68 0.50743 0.00000 -0.00005 0.00002 -0.00003 0.50740 D69 0.50578 0.00000 0.00006 0.00001 0.00007 0.50585 D70 -2.43589 -0.00000 -0.00003 0.00002 -0.00001 -2.43591 D71 -0.27001 -0.00000 -0.00009 -0.00001 -0.00011 -0.27011 D72 2.65666 0.00000 0.00001 -0.00003 -0.00002 2.65664 D73 2.74720 -0.00000 0.00013 0.00002 0.00015 2.74735 D74 -0.25212 0.00000 0.00015 0.00002 0.00017 -0.25194 D75 -0.11167 -0.00000 -0.00012 -0.00005 -0.00016 -0.11184 D76 3.01669 -0.00000 -0.00015 -0.00002 -0.00017 3.01652 D77 1.20793 -0.00000 -0.00009 -0.00004 -0.00013 1.20780 D78 -1.94688 -0.00000 -0.00013 -0.00002 -0.00014 -1.94702 D79 -2.72928 0.00000 0.00006 -0.00002 0.00004 -2.72924 D80 0.39909 0.00000 0.00002 0.00000 0.00002 0.39912 D81 0.00809 -0.00000 -0.00009 -0.00001 -0.00010 0.00798 D82 -3.13935 -0.00000 0.00003 -0.00002 0.00000 -3.13935 D83 -3.13306 -0.00000 -0.00001 0.00003 0.00002 -3.13305 D84 0.00269 0.00000 0.00011 0.00001 0.00012 0.00281 D85 -3.06496 0.00000 0.00026 0.00020 0.00047 -3.06449 D86 0.07801 0.00000 0.00023 0.00021 0.00044 0.07845 D87 0.08273 -0.00000 0.00014 0.00022 0.00036 0.08308 D88 -3.05750 -0.00000 0.00011 0.00022 0.00033 -3.05717 D89 -3.13561 -0.00000 -0.00007 0.00002 -0.00005 -3.13567 D90 0.01124 -0.00000 -0.00003 0.00004 0.00001 0.01125 D91 0.00461 -0.00000 -0.00004 0.00001 -0.00003 0.00459 D92 -3.13172 -0.00000 0.00001 0.00003 0.00003 -3.13168 D93 3.13669 0.00000 0.00004 -0.00002 0.00003 3.13672 D94 -0.00384 0.00000 0.00005 -0.00001 0.00004 -0.00380 D95 -0.00356 0.00000 0.00001 -0.00001 0.00000 -0.00356 D96 3.13909 0.00000 0.00002 -0.00000 0.00002 3.13911 D97 -0.00238 0.00000 0.00005 -0.00000 0.00005 -0.00233 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13403 0.00000 0.00001 -0.00002 -0.00001 3.13401 D100 -0.00498 -0.00000 -0.00004 -0.00002 -0.00006 -0.00504 D101 -0.00095 -0.00000 -0.00003 -0.00001 -0.00004 -0.00099 D102 -3.14104 -0.00000 -0.00004 -0.00001 -0.00005 -3.14109 D103 3.13807 0.00000 0.00001 -0.00001 0.00001 3.13807 D104 -0.00203 0.00000 0.00001 -0.00001 -0.00001 -0.00203 D105 0.00198 0.00000 0.00001 0.00001 0.00002 0.00200 D106 -3.14074 0.00000 0.00001 0.00000 0.00001 -3.14073 D107 -3.14111 0.00000 0.00001 0.00001 0.00003 -3.14108 D108 -0.00065 0.00000 0.00001 0.00000 0.00002 -0.00063 D109 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D110 3.14082 -0.00000 -0.00001 -0.00001 -0.00001 3.14081 D111 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14014 D112 0.00036 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002210 0.000006 NO RMS Displacement 0.000512 0.000004 NO Predicted change in Energy=-2.276000D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649273 5.299983 7.297948 2 9 0 -1.111938 7.919161 3.843895 3 9 0 3.888133 9.620449 3.884650 4 8 0 3.115788 5.624264 4.903861 5 1 0 3.257038 5.387591 3.965565 6 7 0 5.254096 7.458815 0.949421 7 7 0 4.347656 6.054595 2.457097 8 7 0 4.950346 7.089304 3.081319 9 7 0 2.054799 7.542549 8.479419 10 7 0 -0.391239 9.414537 15.445983 11 6 0 4.553070 6.322098 1.180052 12 6 0 5.482304 7.915712 2.169086 13 6 0 4.939620 7.173770 4.533780 14 6 0 3.540222 6.926787 5.063322 15 6 0 2.419458 8.004980 4.927846 16 6 0 1.063727 7.508293 4.596302 17 6 0 0.116980 8.358580 4.155738 18 6 0 0.344967 9.789953 4.256593 19 6 0 1.632457 10.179355 4.202720 20 6 0 2.658163 9.344013 4.365670 21 6 0 3.076253 7.577491 6.296759 22 6 0 2.297394 6.917366 7.365225 23 6 0 1.011210 5.521784 8.873244 24 6 0 1.324772 6.764739 9.351569 25 6 0 0.953801 7.318412 10.667684 26 6 0 0.292119 6.537648 11.625080 27 6 0 -0.056997 7.071869 12.854995 28 6 0 0.257823 8.405324 13.143948 29 6 0 0.921680 9.195054 12.199028 30 6 0 1.265136 8.650089 10.970852 31 6 0 -0.101736 8.964310 14.419077 32 1 0 4.184163 5.675390 0.397209 33 1 0 6.010766 8.819111 2.437045 34 1 0 0.834919 6.457510 4.724290 35 1 0 -0.486900 10.425760 4.554566 36 1 0 3.703442 8.371697 6.689421 37 1 0 0.448225 4.732584 9.349551 38 1 0 0.049298 5.501676 11.415613 39 1 0 -0.568597 6.464172 13.592674 40 1 0 1.163138 10.226603 12.429575 41 1 0 1.778718 9.252314 10.231095 42 1 0 5.326284 8.148599 4.819811 43 1 0 5.585167 6.391707 4.942417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139538 0.000000 3 F 5.943864 5.281738 0.000000 4 O 2.826212 4.925824 4.195808 0.000000 5 H 3.700994 5.050901 4.280411 0.977939 0.000000 6 N 7.613087 7.008301 3.892825 4.855464 4.168373 7 N 5.593259 5.933547 3.868383 2.772966 1.977326 8 N 5.646123 6.166155 2.860128 2.972138 2.558322 9 N 2.566988 5.626557 5.365696 4.194059 5.144327 10 N 9.353273 11.720239 12.329633 11.738899 12.701426 11 C 6.848752 6.460571 4.316956 4.052099 3.211243 12 C 6.916602 6.803604 2.896666 4.281369 3.817138 13 C 4.688079 6.136196 2.741028 2.421630 2.518806 14 C 3.348990 4.910641 2.960764 1.379180 1.911645 15 C 3.677985 3.695006 2.419712 2.480577 2.911744 16 C 3.538133 2.338471 3.597906 2.802697 3.115416 17 C 4.645043 1.341854 3.985901 4.126624 4.326997 18 C 5.577713 2.406814 3.566665 5.044737 5.286364 19 C 5.778320 3.573365 2.345553 4.841562 5.065225 20 C 5.096106 4.064002 1.349305 3.786239 4.021444 21 C 2.868046 4.865616 3.263602 2.399338 3.203562 22 C 1.743707 5.002690 4.685244 2.898309 3.849522 23 C 1.714024 5.962342 7.068366 4.493968 5.398802 24 C 2.543260 6.132269 6.679304 4.928542 5.885510 25 C 3.989093 7.154878 7.740751 6.384824 7.345160 26 C 4.700825 8.026631 9.074648 7.347255 8.293464 27 C 6.077146 9.112120 10.125532 8.682318 9.635434 28 C 6.764244 9.412948 10.019495 9.154305 10.116557 29 C 6.302504 8.693202 8.837969 8.413330 9.366995 30 C 4.986080 7.548394 7.618134 7.027724 7.980327 31 C 8.197792 10.674610 11.283781 10.585258 11.547735 32 H 7.361168 6.705434 5.273839 4.631842 3.698047 33 H 7.418575 7.315877 2.691334 4.967205 4.657759 34 H 2.937133 2.588778 4.475634 2.434935 2.754460 35 H 6.193784 2.679321 4.498692 6.012963 6.304533 36 H 3.745042 5.611568 3.075749 3.328956 4.064918 37 H 2.444082 6.549857 8.098724 5.260717 6.107845 38 H 4.422190 8.032659 9.402997 7.198701 8.112079 39 H 6.774796 9.871723 11.138683 9.474999 10.415169 40 H 7.130323 9.176827 8.989369 9.034972 9.971956 41 H 4.923518 7.136491 6.697948 6.582546 7.508553 42 H 5.270312 6.515808 2.260342 3.356430 3.554529 43 H 4.715045 6.956370 3.797837 2.586173 2.717108 6 7 8 9 10 6 N 0.000000 7 N 2.250901 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181894 6.613590 6.142403 0.000000 10 N 15.679444 14.228756 13.668364 7.617116 0.000000 11 C 1.355269 1.320831 2.088360 7.810993 15.411883 12 C 1.322277 2.198666 1.340931 7.190782 14.595238 13 C 3.609400 2.432198 1.454954 4.901660 12.349708 14 C 4.488273 2.864451 2.437867 3.775628 11.377387 15 C 4.915418 3.691416 3.263973 3.600068 10.978073 16 C 5.555302 4.180147 4.192437 4.007742 11.111538 17 C 6.122092 5.108067 5.111445 4.807835 11.350902 18 C 6.361692 5.763038 5.466652 5.080021 11.219866 19 C 5.576877 5.237667 4.670583 5.041952 11.449509 20 C 4.686533 4.161407 3.462278 4.531254 11.492484 21 C 5.775042 4.321885 3.753613 2.410102 9.955227 22 C 7.085040 5.388662 5.041782 1.300436 8.874867 23 C 9.194625 7.251393 7.177764 2.308173 7.766678 24 C 9.301474 7.561473 7.250253 1.377886 6.863527 25 C 10.628118 8.973808 8.577750 2.459865 5.388415 26 C 11.808449 10.036565 9.746756 3.743267 4.831435 27 C 13.042243 11.338082 10.981736 4.881278 3.508993 28 C 13.212309 11.681672 11.180706 5.072606 2.595988 29 C 12.179409 10.793750 10.188079 4.224952 3.509223 30 C 10.851728 9.419265 8.846556 2.838565 4.832676 31 C 14.573368 13.090168 12.553244 6.477003 1.158039 32 H 2.151814 2.100872 3.128999 8.564030 16.167286 33 H 2.153132 3.226281 2.128805 7.334138 14.511123 34 H 5.897574 4.200218 4.476076 4.094681 11.189377 35 H 7.399924 6.846853 6.547216 5.493415 10.938678 36 H 6.015436 4.867909 4.027121 2.570916 9.722722 37 H 10.054398 8.028649 8.069322 3.351732 7.732520 38 H 11.851645 9.951714 9.798025 4.099808 5.634575 39 H 13.955103 12.179424 11.888571 5.847262 3.488676 40 H 12.497620 11.269300 10.562929 4.858285 3.489163 41 H 10.071959 8.789761 8.115241 2.463308 5.650672 42 H 3.932039 3.305297 2.070215 4.945973 12.132939 43 H 4.146365 2.796765 2.086463 5.128189 12.457120 11 12 13 14 15 11 C 0.000000 12 C 2.093148 0.000000 13 C 3.481703 2.537077 0.000000 14 C 4.058484 3.623017 1.516486 0.000000 15 C 4.629292 4.123076 2.682800 1.561078 0.000000 16 C 5.025270 5.057785 3.890805 2.586365 1.481427 17 C 5.716717 5.738434 4.980417 3.819991 2.454097 18 C 6.260930 5.853435 5.294533 4.365568 2.817840 19 C 5.704816 4.907247 4.481124 3.867738 2.423445 20 C 4.782342 3.852376 3.153294 2.666032 1.471745 21 C 5.471534 4.789693 2.596772 1.469711 1.577355 22 C 6.610505 6.175776 3.881261 2.616003 2.671820 23 C 8.507083 8.406384 6.082139 4.783873 4.869865 24 C 8.797245 8.378417 6.037013 4.829445 4.722908 25 C 10.196202 9.648330 7.316588 6.184806 5.963663 26 C 11.282764 10.874415 8.502380 7.332003 7.178550 27 C 12.574544 12.065843 9.706657 8.583193 8.357225 28 C 12.881141 12.164807 9.877801 8.846284 8.505133 29 C 11.952351 11.092148 8.887377 7.932219 7.518624 30 C 10.587247 9.787487 7.557596 6.560846 6.185996 31 C 14.280065 13.503456 11.240124 10.244291 9.867127 32 H 1.080356 3.137477 4.463976 4.873732 5.391461 33 H 3.152773 1.080372 2.872420 4.072077 4.445716 34 H 5.138541 5.500328 4.171078 2.766555 2.224155 35 H 7.323160 6.900888 6.326373 5.359044 3.800846 36 H 5.939349 4.879108 2.758615 2.181422 2.210485 37 H 9.279925 9.329165 7.023081 5.722476 5.843442 38 H 11.212660 10.992878 8.606438 7.387090 7.346789 39 H 13.428508 13.008410 10.625797 9.478727 9.294182 40 H 12.380975 11.369830 9.269584 8.414333 7.924007 41 H 9.909821 8.972125 6.838936 5.934378 5.485511 42 H 4.145094 2.665505 1.087021 2.177645 2.912376 43 H 3.901982 3.166155 1.093315 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346631 0.000000 18 C 2.416193 1.452921 0.000000 19 C 2.759155 2.369410 1.346167 0.000000 20 C 2.442394 2.733636 2.358312 1.332825 0.000000 21 C 2.635641 3.735154 4.064135 3.638577 2.650379 22 C 3.088376 4.139096 4.661258 4.591749 3.875062 23 C 4.716058 5.576910 6.322548 6.625157 6.135154 24 C 4.820122 5.567383 6.005891 6.185864 5.769730 25 C 6.075345 6.647381 6.897920 7.102206 6.835445 26 C 7.137314 7.690094 8.054495 8.375558 8.134672 27 C 8.345807 8.795622 9.026743 9.347330 9.198010 28 C 8.632288 8.989436 8.994992 9.218588 9.148822 29 C 7.788889 8.126608 7.985536 8.087954 8.024903 30 C 6.479132 6.917299 6.872211 6.948466 6.786051 31 C 9.998259 10.283524 10.205749 10.433489 10.432268 32 H 5.543378 6.153700 6.823774 6.424860 5.615706 33 H 5.554623 6.156518 6.029475 4.912990 3.903212 34 H 1.082996 2.110156 3.400584 3.841906 3.432890 35 H 3.304209 2.190198 1.088596 2.162449 3.331258 36 H 3.477745 4.391177 4.382859 3.706789 2.727238 37 H 5.538662 6.342970 7.178153 7.586804 7.140601 38 H 7.180430 7.802069 8.350348 8.741447 8.442241 39 H 9.202683 9.649589 9.952781 10.335302 10.190343 40 H 8.292120 8.546364 8.225430 8.240366 8.248675 41 H 5.941692 6.361612 6.167607 6.100992 5.931698 42 H 4.316172 5.255658 5.274919 4.260179 2.958738 43 H 4.670116 5.864173 6.283162 5.524251 4.197154 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889550 2.424054 0.000000 24 C 3.613878 2.216946 1.368230 0.000000 25 C 4.865892 3.587801 2.539918 1.475239 0.000000 26 C 6.101121 4.723524 3.020211 2.507348 1.401435 27 C 7.285833 5.975332 4.404336 3.778572 2.422153 28 C 7.450695 6.306149 5.207813 4.267557 2.792427 29 C 6.488103 5.517799 4.955984 3.765227 2.422361 30 C 5.126183 4.131396 3.775014 2.485996 1.400787 31 C 8.831473 7.726747 6.621624 5.705495 4.230376 32 H 6.296837 7.325002 9.051762 9.462736 10.891163 33 H 5.005036 6.456991 8.791620 8.601722 9.775910 34 H 2.958140 3.053660 4.256815 4.663267 6.006598 35 H 4.883025 5.287809 6.704050 6.300513 7.007242 36 H 1.085501 2.132783 4.487672 3.915025 4.949395 37 H 4.931487 3.482850 1.080120 2.213141 2.946114 38 H 6.298740 4.843940 2.718331 2.735405 2.162880 39 H 8.231329 6.870255 5.065265 4.654262 3.406316 40 H 6.949045 6.155097 5.899652 4.635164 3.406708 41 H 4.468515 3.732856 4.043474 2.677248 2.147342 42 H 2.751396 4.143579 6.476908 6.201935 7.348839 43 H 3.087876 4.117738 6.093377 6.142535 7.422062 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407561 1.400253 0.000000 29 C 2.790622 2.428171 1.399019 0.000000 30 C 2.416026 2.790844 2.407683 1.386855 0.000000 31 C 3.721589 2.455542 1.437950 2.455450 3.722543 32 H 11.914554 13.233821 13.614259 12.740282 11.365363 33 H 11.060198 12.182130 12.161635 11.015283 9.766035 34 H 6.922568 8.202518 8.661274 7.960740 6.634156 35 H 8.106568 8.962729 8.855182 7.869977 6.884138 36 H 6.273882 7.337899 7.316717 6.226708 4.934926 37 H 2.908721 4.244483 5.284196 5.315762 4.317732 38 H 1.084471 2.132750 3.385527 3.875026 3.404200 39 H 2.148873 1.084067 2.156941 3.408943 3.874889 40 H 3.874825 3.409114 2.155686 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147221 1.083366 42 H 8.616825 9.731559 9.749178 8.657278 7.387809 43 H 8.526174 9.741946 9.985007 9.070020 7.752740 31 32 33 34 35 31 C 0.000000 32 H 15.026600 0.000000 33 H 13.451872 4.168980 0.000000 34 H 10.057348 5.527457 6.131725 0.000000 35 H 9.979617 7.852927 7.020320 4.186051 0.000000 36 H 8.635864 6.862441 4.858665 3.969166 5.131837 37 H 6.626466 9.746309 9.768537 4.951559 7.501906 38 H 4.586223 11.769984 11.276487 6.804750 8.462155 39 H 2.674246 14.047463 13.163655 8.978760 9.868548 40 H 2.674211 13.214309 11.195141 8.584008 8.048481 41 H 4.599809 10.737125 8.879477 6.247126 6.223582 42 H 11.057788 5.194287 2.568205 4.800132 6.248914 43 H 11.347520 4.809870 3.514301 4.755709 7.300275 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.627720 2.240370 0.000000 39 H 8.339297 4.694296 2.459225 0.000000 40 H 6.545471 6.338919 4.959202 4.302045 0.000000 41 H 4.125955 4.793255 4.296657 4.958209 2.482235 42 H 2.485725 7.482190 8.851971 10.702805 8.919551 43 H 3.242417 6.968765 8.563893 10.616073 9.503593 41 42 43 41 H 0.000000 42 H 6.563947 0.000000 43 H 7.116335 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278225 0.0637804 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4453364308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000713 0.000510 -0.000365 Rot= 1.000000 -0.000011 0.000002 0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2142 422. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3183 1146. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000000805 -0.000000673 2 9 0.000001700 0.000002170 0.000000322 3 9 0.000001511 0.000001795 0.000000353 4 8 -0.000000561 0.000000657 0.000000404 5 1 0.000000376 0.000001119 -0.000002262 6 7 0.000000376 0.000003391 0.000000937 7 7 -0.000000932 0.000001468 0.000000073 8 7 0.000000969 0.000001235 -0.000000610 9 7 -0.000001174 -0.000000267 0.000000249 10 7 -0.000000018 -0.000002383 0.000000392 11 6 0.000002044 0.000003030 -0.000000389 12 6 -0.000000095 0.000002239 -0.000001179 13 6 0.000000884 0.000000461 -0.000000565 14 6 -0.000000391 0.000000541 0.000001952 15 6 -0.000000883 0.000001137 -0.000000220 16 6 0.000000802 0.000000113 -0.000000623 17 6 -0.000001857 0.000002577 -0.000000739 18 6 0.000000880 -0.000000026 0.000001569 19 6 -0.000000675 0.000002120 0.000001435 20 6 -0.000000463 0.000000445 0.000000260 21 6 0.000002213 -0.000000488 0.000001397 22 6 -0.000000836 0.000000328 -0.000001168 23 6 -0.000000809 0.000000020 -0.000000524 24 6 0.000000443 -0.000001617 0.000000180 25 6 -0.000000294 -0.000002211 -0.000000827 26 6 -0.000000113 -0.000001596 -0.000000055 27 6 -0.000000521 -0.000002836 -0.000000821 28 6 0.000000112 -0.000000024 0.000000801 29 6 -0.000000632 -0.000003249 0.000000045 30 6 -0.000000482 -0.000000526 0.000001150 31 6 -0.000001212 -0.000006912 -0.000000588 32 1 0.000000611 0.000002575 -0.000000445 33 1 0.000000190 0.000001662 0.000000719 34 1 0.000000051 0.000000859 -0.000000426 35 1 0.000000188 0.000000895 0.000000568 36 1 0.000000044 0.000000371 0.000000592 37 1 -0.000000316 -0.000001385 -0.000001325 38 1 -0.000000460 -0.000001965 -0.000001161 39 1 -0.000000513 -0.000002728 -0.000000589 40 1 -0.000000249 -0.000002412 0.000001137 41 1 0.000000060 -0.000001397 0.000000632 42 1 0.000000274 0.000000529 0.000000298 43 1 -0.000000321 0.000001087 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006912 RMS 0.000001343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003054 RMS 0.000000537 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= -2.24D-08 DEPred=-2.28D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.61D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00120 0.00262 0.00307 0.00508 Eigenvalues --- 0.00804 0.01040 0.01299 0.01527 0.01642 Eigenvalues --- 0.01690 0.01804 0.01845 0.01908 0.01937 Eigenvalues --- 0.02026 0.02076 0.02089 0.02123 0.02147 Eigenvalues --- 0.02160 0.02195 0.02204 0.02269 0.02310 Eigenvalues --- 0.02365 0.02534 0.02620 0.02940 0.03175 Eigenvalues --- 0.03406 0.03496 0.03621 0.04625 0.04934 Eigenvalues --- 0.05166 0.05628 0.05907 0.06480 0.06789 Eigenvalues --- 0.07144 0.07528 0.08674 0.09787 0.10896 Eigenvalues --- 0.11735 0.12816 0.13663 0.13849 0.14629 Eigenvalues --- 0.14966 0.15270 0.15716 0.15908 0.15925 Eigenvalues --- 0.15997 0.16974 0.17391 0.18393 0.20622 Eigenvalues --- 0.21055 0.21562 0.22175 0.22342 0.22522 Eigenvalues --- 0.23347 0.23491 0.23835 0.24080 0.24389 Eigenvalues --- 0.24909 0.26146 0.27522 0.27702 0.27997 Eigenvalues --- 0.28853 0.29507 0.30113 0.31106 0.31816 Eigenvalues --- 0.32368 0.32919 0.33957 0.34191 0.34752 Eigenvalues --- 0.34880 0.35099 0.35210 0.35337 0.35411 Eigenvalues --- 0.35498 0.35530 0.35793 0.35896 0.36071 Eigenvalues --- 0.36200 0.37024 0.37250 0.39490 0.41726 Eigenvalues --- 0.42501 0.42716 0.44430 0.45678 0.45843 Eigenvalues --- 0.46125 0.46511 0.47602 0.48200 0.49216 Eigenvalues --- 0.50082 0.50929 0.51340 0.52379 0.52662 Eigenvalues --- 0.52894 0.55846 0.56816 0.59694 0.60950 Eigenvalues --- 0.62117 0.67130 1.28775 Eigenvalue 1 is 1.12D-06 Eigenvector: D87 D88 D85 D86 D79 1 0.44506 0.43475 0.42650 0.41619 -0.12747 D77 D37 D75 D80 D78 1 -0.12700 0.11579 -0.11488 -0.11143 -0.11096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.82623344D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01523 -0.01523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019615 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53574 -0.00000 0.00000 -0.00001 -0.00001 2.53572 R4 2.54982 0.00000 0.00000 0.00001 0.00001 2.54983 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 -0.00000 0.00001 0.00001 2.60628 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00001 -0.00001 2.49873 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53399 0.00000 -0.00000 0.00001 0.00001 2.53400 R12 2.74947 0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 0.00001 0.00001 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00001 -0.00001 2.60382 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86574 0.00000 -0.00000 0.00001 0.00001 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 -0.00000 -0.00001 -0.00001 2.95000 R22 2.77735 0.00000 0.00000 -0.00001 -0.00001 2.77734 R23 2.79949 0.00000 -0.00000 -0.00001 -0.00001 2.79948 R24 2.78119 0.00000 -0.00000 0.00000 0.00000 2.78120 R25 2.98077 0.00000 -0.00000 0.00005 0.00005 2.98082 R26 2.54476 0.00000 0.00000 0.00001 0.00001 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00002 -0.00002 2.74561 R29 2.54389 -0.00000 0.00000 0.00001 0.00001 2.54390 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 -0.00000 0.00001 0.00001 2.51868 R32 2.79271 0.00000 0.00000 -0.00001 -0.00001 2.79270 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64710 0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61846 -0.00000 -0.00000 -0.00001 -0.00001 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 -0.00000 2.04935 R41 2.64609 -0.00000 0.00000 -0.00001 -0.00001 2.64609 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 0.00000 -0.00002 -0.00002 2.71732 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00001 -0.00001 1.87029 A3 1.79479 -0.00000 0.00000 0.00000 0.00000 1.79479 A4 1.79501 -0.00000 0.00000 -0.00001 -0.00001 1.79500 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 0.00000 -0.00000 -0.00001 -0.00001 2.09746 A7 2.27349 -0.00000 0.00000 0.00001 0.00001 2.27350 A8 1.94956 0.00000 0.00000 -0.00000 0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00001 0.00001 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92404 0.00000 -0.00000 -0.00001 -0.00001 1.92403 A16 1.88822 -0.00000 0.00000 0.00000 0.00000 1.88823 A17 1.90418 -0.00000 -0.00000 -0.00001 -0.00001 1.90417 A18 1.96321 -0.00000 0.00000 0.00001 0.00001 1.96322 A19 1.87323 -0.00000 0.00000 -0.00001 -0.00001 1.87323 A20 1.91039 0.00000 0.00000 0.00001 0.00001 1.91040 A21 1.97950 0.00000 -0.00000 -0.00002 -0.00002 1.97948 A22 2.00568 -0.00000 0.00000 -0.00002 -0.00002 2.00566 A23 2.00206 0.00000 0.00000 -0.00001 -0.00001 2.00205 A24 2.11732 -0.00000 0.00000 0.00002 0.00002 2.11733 A25 2.10861 -0.00000 -0.00000 0.00003 0.00003 2.10864 A26 2.03184 0.00000 -0.00000 -0.00001 -0.00001 2.03183 A27 2.14730 -0.00000 -0.00000 0.00000 0.00000 2.14730 A28 1.94764 -0.00000 0.00000 0.00001 0.00001 1.94765 A29 2.07650 0.00000 -0.00000 0.00002 0.00002 2.07652 A30 2.10662 -0.00000 0.00000 -0.00002 -0.00002 2.10659 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 -0.00000 0.00001 0.00001 2.09760 A34 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08177 0.00000 -0.00000 -0.00000 -0.00001 2.08176 A37 2.01781 0.00000 0.00000 0.00002 0.00002 2.01784 A38 2.06518 -0.00000 0.00000 -0.00001 -0.00001 2.06517 A39 2.18079 0.00000 -0.00000 -0.00001 -0.00001 2.18078 A40 2.15297 -0.00000 -0.00000 -0.00003 -0.00003 2.15294 A41 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00001 -0.00001 2.12883 A43 2.08531 -0.00000 0.00000 0.00002 0.00002 2.08533 A44 2.18386 0.00000 -0.00000 -0.00001 -0.00001 2.18385 A45 2.03210 -0.00000 -0.00000 0.00000 0.00000 2.03210 A46 2.12829 0.00000 0.00000 0.00000 0.00001 2.12830 A47 1.93502 -0.00000 0.00000 -0.00002 -0.00002 1.93500 A48 1.94958 -0.00000 -0.00000 0.00002 0.00002 1.94960 A49 1.99285 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19237 0.00000 -0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.25113 0.00000 -0.00000 0.00000 0.00000 2.25113 A55 1.99649 0.00000 -0.00000 0.00000 0.00000 1.99649 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20832 -0.00000 -0.00000 0.00000 0.00000 2.20832 A58 2.11660 -0.00000 -0.00000 -0.00000 -0.00001 2.11659 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10130 -0.00000 0.00000 -0.00001 -0.00001 2.10129 A63 2.07525 0.00000 -0.00000 0.00001 0.00001 2.07526 A64 2.08710 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 -0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00001 -0.00001 2.10619 A74 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09865 A76 3.14166 0.00000 -0.00000 0.00005 0.00004 3.14170 A77 3.14163 0.00000 0.00000 0.00004 0.00004 3.14168 D1 0.00857 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D2 3.13763 -0.00000 -0.00000 -0.00001 -0.00001 3.13761 D3 -0.00895 -0.00000 0.00000 -0.00002 -0.00002 -0.00896 D4 3.13214 0.00000 -0.00000 -0.00002 -0.00003 3.13211 D5 -0.89834 0.00000 0.00000 0.00003 0.00003 -0.89831 D6 1.64388 -0.00000 0.00000 -0.00001 -0.00000 1.64388 D7 2.86341 0.00000 0.00000 0.00002 0.00002 2.86343 D8 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00672 D9 3.13458 0.00000 0.00000 0.00001 0.00001 3.13458 D10 0.00549 -0.00000 -0.00000 -0.00000 -0.00001 0.00548 D11 -3.13144 -0.00000 -0.00000 0.00005 0.00005 -3.13139 D12 -0.00132 0.00000 -0.00000 -0.00001 -0.00001 -0.00133 D13 3.13370 0.00000 0.00000 0.00001 0.00001 3.13371 D14 0.00508 -0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00280 -0.00000 0.00000 0.00001 0.00001 -0.00279 D17 3.13436 -0.00000 0.00000 -0.00005 -0.00005 3.13432 D18 -3.13695 -0.00000 -0.00000 -0.00001 -0.00001 -3.13697 D19 0.00021 -0.00000 -0.00000 -0.00006 -0.00007 0.00014 D20 -0.82712 -0.00000 -0.00000 -0.00010 -0.00010 -0.82722 D21 -2.98046 -0.00000 -0.00000 -0.00011 -0.00011 -2.98057 D22 1.22577 -0.00000 -0.00000 -0.00012 -0.00012 1.22565 D23 2.30636 -0.00000 0.00000 -0.00008 -0.00008 2.30628 D24 0.15302 -0.00000 0.00000 -0.00009 -0.00009 0.15293 D25 -1.92394 0.00000 0.00000 -0.00010 -0.00010 -1.92404 D26 -0.00562 0.00000 -0.00000 0.00002 0.00002 -0.00560 D27 -3.13542 0.00000 -0.00000 0.00003 0.00003 -3.13539 D28 -0.00157 -0.00000 0.00000 -0.00004 -0.00004 -0.00160 D29 -3.13789 -0.00000 -0.00000 -0.00003 -0.00003 -3.13792 D30 1.20811 0.00000 -0.00000 0.00006 0.00006 1.20817 D31 -1.29143 0.00000 -0.00000 0.00011 0.00011 -1.29131 D32 -2.59553 0.00000 -0.00000 0.00006 0.00006 -2.59547 D33 -2.96604 0.00000 -0.00000 0.00007 0.00007 -2.96597 D34 0.81761 0.00000 -0.00000 0.00012 0.00012 0.81773 D35 -0.48649 0.00000 -0.00000 0.00007 0.00007 -0.48642 D36 -0.86379 -0.00000 -0.00000 0.00008 0.00008 -0.86371 D37 2.91986 -0.00000 -0.00000 0.00013 0.00013 2.91999 D38 1.61576 -0.00000 -0.00000 0.00008 0.00008 1.61583 D39 -0.03984 0.00000 0.00000 -0.00002 -0.00002 -0.03986 D40 -2.56006 0.00000 0.00000 -0.00003 -0.00003 -2.56009 D41 2.45083 0.00000 0.00000 -0.00007 -0.00007 2.45076 D42 -0.06939 0.00000 0.00000 -0.00008 -0.00008 -0.06947 D43 0.07408 0.00000 0.00000 0.00001 0.00002 0.07410 D44 2.66963 0.00000 -0.00000 0.00005 0.00005 2.66968 D45 -2.39755 -0.00000 0.00000 0.00002 0.00002 -2.39753 D46 0.19800 -0.00000 0.00000 0.00006 0.00006 0.19805 D47 -2.86955 -0.00000 0.00000 0.00002 0.00003 -2.86952 D48 0.28714 0.00000 0.00000 0.00002 0.00003 0.28716 D49 -0.28055 -0.00000 0.00000 0.00003 0.00003 -0.28051 D50 2.87614 -0.00000 0.00000 0.00003 0.00003 2.87617 D51 2.30014 -0.00000 0.00000 0.00003 0.00004 2.30018 D52 -0.82636 0.00000 0.00000 0.00003 0.00004 -0.82632 D53 0.06115 0.00000 -0.00000 -0.00008 -0.00009 0.06107 D54 3.06599 0.00000 -0.00000 -0.00003 -0.00004 3.06595 D55 -2.48519 0.00000 -0.00000 -0.00008 -0.00009 -2.48528 D56 0.51965 0.00000 -0.00000 -0.00004 -0.00004 0.51961 D57 1.22830 -0.00000 -0.00000 -0.00011 -0.00011 1.22819 D58 -2.05005 -0.00000 -0.00000 -0.00006 -0.00006 -2.05011 D59 -0.20680 -0.00000 0.00000 -0.00001 -0.00001 -0.20681 D60 -2.55869 -0.00000 0.00000 -0.00002 -0.00002 -2.55871 D61 2.32188 -0.00000 0.00000 0.00000 0.00001 2.32189 D62 -0.03001 -0.00000 0.00000 0.00000 0.00000 -0.03001 D63 3.13388 0.00000 -0.00000 -0.00000 -0.00000 3.13388 D64 -0.21012 -0.00000 -0.00000 -0.00002 -0.00002 -0.21014 D65 -0.02291 -0.00000 -0.00000 0.00000 -0.00000 -0.02291 D66 2.91627 -0.00000 -0.00000 -0.00002 -0.00002 2.91626 D67 -2.83402 0.00000 0.00000 0.00000 0.00001 -2.83402 D68 0.50740 -0.00000 -0.00000 -0.00002 -0.00002 0.50738 D69 0.50585 0.00000 0.00000 0.00002 0.00002 0.50587 D70 -2.43591 -0.00000 -0.00000 -0.00001 -0.00001 -2.43591 D71 -0.27011 -0.00000 -0.00000 -0.00003 -0.00003 -0.27015 D72 2.65664 0.00000 -0.00000 -0.00000 -0.00000 2.65664 D73 2.74735 -0.00000 0.00000 0.00009 0.00009 2.74745 D74 -0.25194 -0.00000 0.00000 0.00004 0.00005 -0.25190 D75 -0.11184 0.00000 -0.00000 -0.00007 -0.00008 -0.11191 D76 3.01652 -0.00000 -0.00000 -0.00008 -0.00009 3.01643 D77 1.20780 0.00000 -0.00000 -0.00009 -0.00010 1.20771 D78 -1.94702 -0.00000 -0.00000 -0.00010 -0.00011 -1.94713 D79 -2.72924 0.00000 0.00000 -0.00011 -0.00011 -2.72935 D80 0.39912 -0.00000 0.00000 -0.00012 -0.00012 0.39900 D81 0.00798 0.00000 -0.00000 0.00003 0.00003 0.00801 D82 -3.13935 0.00000 0.00000 0.00003 0.00003 -3.13932 D83 -3.13305 -0.00000 0.00000 0.00004 0.00004 -3.13300 D84 0.00281 0.00000 0.00000 0.00004 0.00004 0.00285 D85 -3.06449 0.00000 0.00001 0.00028 0.00028 -3.06421 D86 0.07845 -0.00000 0.00001 0.00026 0.00026 0.07871 D87 0.08308 0.00000 0.00001 0.00028 0.00029 0.08337 D88 -3.05717 -0.00000 0.00001 0.00026 0.00027 -3.05690 D89 -3.13567 -0.00000 -0.00000 0.00000 0.00000 -3.13566 D90 0.01125 -0.00000 0.00000 0.00002 0.00002 0.01126 D91 0.00459 -0.00000 -0.00000 0.00002 0.00002 0.00461 D92 -3.13168 0.00000 0.00000 0.00004 0.00004 -3.13165 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00380 0.00000 0.00000 -0.00001 -0.00001 -0.00381 D95 -0.00356 0.00000 0.00000 -0.00001 -0.00001 -0.00356 D96 3.13911 -0.00000 0.00000 -0.00003 -0.00003 3.13908 D97 -0.00233 -0.00000 0.00000 -0.00003 -0.00003 -0.00236 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13401 -0.00000 -0.00000 -0.00004 -0.00004 3.13397 D100 -0.00504 0.00000 -0.00000 -0.00001 -0.00001 -0.00505 D101 -0.00099 0.00000 -0.00000 0.00001 0.00001 -0.00098 D102 -3.14109 0.00000 -0.00000 0.00003 0.00003 -3.14106 D103 3.13807 -0.00000 0.00000 -0.00002 -0.00002 3.13806 D104 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D105 0.00200 -0.00000 0.00000 0.00001 0.00001 0.00201 D106 -3.14073 0.00000 0.00000 0.00001 0.00001 -3.14072 D107 -3.14108 -0.00000 0.00000 -0.00001 -0.00001 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00001 -0.00001 -0.00064 D109 0.00031 -0.00000 0.00000 -0.00001 -0.00001 0.00030 D110 3.14081 0.00000 -0.00000 0.00002 0.00002 3.14082 D111 -3.14014 -0.00000 0.00000 -0.00002 -0.00002 -3.14016 D112 0.00036 0.00000 -0.00000 0.00001 0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000946 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-3.922683D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649025 5.300092 7.297879 2 9 0 -1.111847 7.919178 3.843522 3 9 0 3.888257 9.620469 3.884790 4 8 0 3.115705 5.624280 4.903916 5 1 0 3.257007 5.387583 3.965631 6 7 0 5.254121 7.458838 0.949522 7 7 0 4.347691 6.054563 2.457155 8 7 0 4.950347 7.089278 3.081403 9 7 0 2.054699 7.542593 8.479428 10 7 0 -0.390899 9.414416 15.446168 11 6 0 4.553118 6.322101 1.180119 12 6 0 5.482305 7.915715 2.169193 13 6 0 4.939607 7.173698 4.533865 14 6 0 3.540175 6.926796 5.063372 15 6 0 2.419439 8.004996 4.927788 16 6 0 1.063738 7.508309 4.596145 17 6 0 0.117040 8.358593 4.155457 18 6 0 0.345035 9.789958 4.256295 19 6 0 1.632529 10.179375 4.202520 20 6 0 2.658208 9.344021 4.365617 21 6 0 3.076167 7.577529 6.296773 22 6 0 2.297255 6.917429 7.365211 23 6 0 1.010981 5.521886 8.873186 24 6 0 1.324645 6.764795 9.351560 25 6 0 0.953751 7.318434 10.667710 26 6 0 0.292343 6.537571 11.625211 27 6 0 -0.056709 7.071753 12.855157 28 6 0 0.257926 8.405262 13.144049 29 6 0 0.921526 9.195088 12.199031 30 6 0 1.264903 8.650170 10.970814 31 6 0 -0.101531 8.964196 14.419219 32 1 0 4.184243 5.675399 0.397255 33 1 0 6.010703 8.819143 2.437178 34 1 0 0.834909 6.457532 4.724158 35 1 0 -0.486862 10.425778 4.554161 36 1 0 3.703335 8.371757 6.689431 37 1 0 0.447925 4.732715 9.349459 38 1 0 0.049703 5.501546 11.415798 39 1 0 -0.568096 6.463978 13.592919 40 1 0 1.162854 10.226676 12.429538 41 1 0 1.778302 9.252464 10.230985 42 1 0 5.326347 8.148484 4.819936 43 1 0 5.585080 6.391563 4.942477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139515 0.000000 3 F 5.943820 5.281774 0.000000 4 O 2.826182 4.925768 4.195829 0.000000 5 H 3.700965 5.050819 4.280459 0.977942 0.000000 6 N 7.613051 7.008045 3.892819 4.855478 4.168390 7 N 5.593267 5.933411 3.868451 2.773008 1.977360 8 N 5.646113 6.166017 2.860140 2.972152 2.558324 9 N 2.566991 5.626763 5.365650 4.194037 5.144315 10 N 9.353265 11.720789 12.329602 11.738845 12.701391 11 C 6.848741 6.460356 4.317004 4.052133 3.211278 12 C 6.916570 6.803399 2.896627 4.281377 3.817144 13 C 4.688082 6.136157 2.741045 2.421622 2.518777 14 C 3.348976 4.910618 2.960759 1.379184 1.911647 15 C 3.677959 3.694995 2.419715 2.480558 2.911721 16 C 3.538100 2.338467 3.597937 2.802652 3.115358 17 C 4.645022 1.341847 3.985933 4.126578 4.326930 18 C 5.577681 2.406804 3.566673 5.044690 5.286300 19 C 5.778315 3.573370 2.345556 4.841555 5.065205 20 C 5.096075 4.063998 1.349310 3.786231 4.021436 21 C 2.868043 4.865659 3.263549 2.399332 3.203558 22 C 1.743708 5.002777 4.685193 2.898287 3.849506 23 C 1.714025 5.962461 7.068323 4.493934 5.398774 24 C 2.543262 6.132502 6.679263 4.928509 5.885488 25 C 3.989094 7.155218 7.740716 6.384788 7.345137 26 C 4.700823 8.027159 9.074633 7.347195 8.293423 27 C 6.077142 9.112685 10.125522 8.682259 9.635394 28 C 6.764240 9.413414 10.019476 9.154264 10.116532 29 C 6.302502 8.693508 8.837932 8.413310 9.366986 30 C 4.986083 7.548615 7.618083 7.027711 7.980321 31 C 8.197779 10.675120 11.283762 10.585208 11.547703 32 H 7.361169 6.705212 5.273907 4.631888 3.698096 33 H 7.418516 7.315632 2.691187 4.967189 4.657748 34 H 2.937089 2.588782 4.475673 2.434882 2.754399 35 H 6.193760 2.679302 4.498693 6.012920 6.304469 36 H 3.745067 5.611596 3.075628 3.328964 4.064921 37 H 2.444082 6.549945 8.098680 5.260683 6.107814 38 H 4.422179 8.033275 9.402984 7.198613 8.112014 39 H 6.774790 9.872387 11.138684 9.474928 10.415120 40 H 7.130323 9.177063 8.989328 9.034968 9.971961 41 H 4.923522 7.136547 6.697874 6.582555 7.508564 42 H 5.270317 6.515851 2.260385 3.356427 3.554515 43 H 4.715057 6.956303 3.797861 2.586122 2.717007 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184896 1.350375 0.000000 9 N 8.181858 6.613609 6.142389 0.000000 10 N 15.679391 14.228749 13.668306 7.617095 0.000000 11 C 1.355268 1.320833 2.088357 7.810993 15.411875 12 C 1.322272 2.198672 1.340935 7.190742 14.595160 13 C 3.609396 2.432190 1.454953 4.901658 12.349635 14 C 4.488256 2.864479 2.437865 3.775617 11.377348 15 C 4.915314 3.691392 3.263920 3.600138 10.978196 16 C 5.555144 4.180073 4.192346 4.007876 11.111805 17 C 6.121860 5.107954 5.111321 4.808025 11.351340 18 C 6.361445 5.762927 5.466529 5.080202 11.220334 19 C 5.576669 5.237602 4.670494 5.042101 11.449850 20 C 4.686405 4.161384 3.462221 4.531314 11.492633 21 C 5.775003 4.321905 3.753604 2.410104 9.955206 22 C 7.085001 5.388677 5.041769 1.300440 8.874851 23 C 9.194589 7.251402 7.177748 2.308171 7.766669 24 C 9.301437 7.561485 7.250233 1.377884 6.863514 25 C 10.628079 8.973818 8.577724 2.459860 5.388403 26 C 11.808400 10.036553 9.746694 3.743250 4.831435 27 C 13.042197 11.338072 10.981675 4.881264 3.509001 28 C 13.212274 11.681681 11.180674 5.072601 2.595981 29 C 12.179384 10.793778 10.188080 4.224957 3.509197 30 C 10.851701 9.419296 8.846563 2.838575 4.832655 31 C 14.573327 13.090169 12.553202 6.476990 1.158040 32 H 2.151811 2.100874 3.128997 8.564047 16.167312 33 H 2.153130 3.226285 2.128806 7.334053 14.510985 34 H 5.897451 4.200158 4.476000 4.094789 11.189605 35 H 7.399665 6.846741 6.547098 5.493634 10.939282 36 H 6.015390 4.867930 4.027115 2.570915 9.722671 37 H 10.054362 8.028655 8.069307 3.351730 7.732516 38 H 11.851578 9.951674 9.797926 4.099775 5.634586 39 H 13.955051 12.179402 11.888490 5.847244 3.488698 40 H 12.497606 11.269345 10.562954 4.858297 3.489122 41 H 10.071940 8.789810 8.115280 2.463332 5.650646 42 H 3.932040 3.305300 2.070216 4.945974 12.132860 43 H 4.146360 2.796699 2.086454 5.128205 12.457026 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481696 2.537082 0.000000 14 C 4.058493 3.622996 1.516492 0.000000 15 C 4.629228 4.122980 2.682812 1.561073 0.000000 16 C 5.025147 5.057649 3.890785 2.586349 1.481422 17 C 5.716531 5.738245 4.980394 3.819975 2.454092 18 C 6.260739 5.853231 5.294521 4.365546 2.817826 19 C 5.704674 4.907071 4.481144 3.867745 2.423461 20 C 4.782268 3.852254 3.153315 2.666029 1.471745 21 C 5.471529 4.789654 2.596793 1.469706 1.577384 22 C 6.610499 6.175736 3.881265 2.615989 2.671846 23 C 8.507077 8.406347 6.082129 4.783856 4.869882 24 C 8.797242 8.378374 6.036998 4.829428 4.722968 25 C 10.196201 9.648281 7.316560 6.184786 5.963750 26 C 11.282756 10.874340 8.502289 7.331960 7.178673 27 C 12.574538 12.065769 9.706569 8.583153 8.357358 28 C 12.881144 12.164755 9.877761 8.846263 8.505251 29 C 11.952361 11.092121 8.887394 7.932219 7.518712 30 C 10.587255 9.787463 7.557627 6.560850 6.186062 31 C 14.280063 13.503395 11.240071 10.244262 9.867250 32 H 1.080355 3.137475 4.463969 4.873753 5.391409 33 H 3.152772 1.080371 2.872426 4.072024 4.445577 34 H 5.138447 5.500222 4.171050 2.766540 2.224151 35 H 7.322959 6.900684 6.326374 5.359030 3.800838 36 H 5.939338 4.879063 2.758655 2.181422 2.210494 37 H 9.279918 9.329131 7.023073 5.722459 5.843446 38 H 11.212635 10.992774 8.606292 7.387019 7.346917 39 H 13.428499 13.008321 10.625675 9.478675 9.294332 40 H 12.380995 11.369823 9.269638 8.414349 7.924084 41 H 9.909834 8.972125 6.839028 5.934404 5.485538 42 H 4.145098 2.665510 1.087020 2.177658 2.912444 43 H 3.901937 3.166182 1.093313 2.117245 3.553120 16 17 18 19 20 16 C 0.000000 17 C 1.346635 0.000000 18 C 2.416185 1.452912 0.000000 19 C 2.759176 2.369423 1.346172 0.000000 20 C 2.442400 2.733636 2.358300 1.332828 0.000000 21 C 2.635678 3.735202 4.064170 3.638625 2.650387 22 C 3.088435 4.139180 4.661324 4.591815 3.875074 23 C 4.716115 5.577007 6.322627 6.625228 6.135165 24 C 4.820255 5.567584 6.006078 6.186013 5.769785 25 C 6.075529 6.647666 6.898203 7.102422 6.835536 26 C 7.137587 7.690519 8.054920 8.375869 8.134813 27 C 8.346093 8.796075 9.027208 9.347672 9.198167 28 C 8.632527 8.989818 8.995396 9.218891 9.148961 29 C 7.789051 8.126869 7.985817 8.088173 8.024999 30 C 6.479253 6.917492 6.872412 6.948627 6.786115 31 C 9.998512 10.283936 10.206191 10.433819 10.432418 32 H 5.543266 6.153515 6.823584 6.424724 5.615645 33 H 5.554448 6.156286 6.029217 4.912746 3.903025 34 H 1.082997 2.110164 3.400579 3.841929 3.432898 35 H 3.304201 2.190187 1.088598 2.162449 3.331247 36 H 3.477766 4.391208 4.382878 3.706810 2.727215 37 H 5.538694 6.343038 7.178204 7.586855 7.140600 38 H 7.180740 7.802552 8.350820 8.741785 8.442391 39 H 9.203013 9.650113 9.953317 10.335692 10.190525 40 H 8.292248 8.546571 8.225658 8.240549 8.248756 41 H 5.941725 6.361670 6.167664 6.101050 5.931708 42 H 4.316219 5.255716 5.274997 4.260282 2.958831 43 H 4.670076 5.864134 6.283152 5.524284 4.197185 21 22 23 24 25 21 C 0.000000 22 C 1.477834 0.000000 23 C 3.889546 2.424053 0.000000 24 C 3.613875 2.216946 1.368229 0.000000 25 C 4.865888 3.587800 2.539917 1.475239 0.000000 26 C 6.101102 4.723512 3.020215 2.507343 1.401434 27 C 7.285817 5.975322 4.404333 3.778565 2.422150 28 C 7.450692 6.306146 5.207804 4.267551 2.792422 29 C 6.488114 5.517805 4.955972 3.765225 2.422356 30 C 5.126197 4.131406 3.775007 2.485999 1.400788 31 C 8.831464 7.726737 6.621606 5.705481 4.230363 32 H 6.296844 7.325010 9.051772 9.462752 10.891184 33 H 5.004956 6.456913 8.791548 8.601637 9.775814 34 H 2.958167 3.053706 4.256861 4.663379 6.006753 35 H 4.883073 5.287894 6.704154 6.300746 7.007599 36 H 1.085503 2.132793 4.487685 3.915025 4.949384 37 H 4.931482 3.482849 1.080120 2.213141 2.946115 38 H 6.298699 4.843911 2.718335 2.735390 2.162874 39 H 8.231306 6.870241 5.065265 4.654255 3.406313 40 H 6.949068 6.155111 5.899640 4.635163 3.406704 41 H 4.468544 3.732876 4.043466 2.677254 2.147343 42 H 2.751426 4.143587 6.476900 6.201921 7.348812 43 H 3.087924 4.117762 6.093373 6.142526 7.422034 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407556 1.400250 0.000000 29 C 2.790616 2.428167 1.399017 0.000000 30 C 2.416027 2.790844 2.407682 1.386853 0.000000 31 C 3.721576 2.455532 1.437941 2.455442 3.722534 32 H 11.914581 13.233851 13.614290 12.740308 11.365384 33 H 11.060071 12.182002 12.161531 11.015209 9.765967 34 H 6.922811 8.202768 8.661473 7.960869 6.634249 35 H 8.107100 8.963318 8.855697 7.870336 6.884396 36 H 6.273837 7.337856 7.316697 6.226719 4.934947 37 H 2.908738 4.244488 5.284186 5.315744 4.317719 38 H 1.084470 2.132752 3.385525 3.875021 3.404197 39 H 2.148871 1.084066 2.156938 3.408938 3.874888 40 H 3.874820 3.409109 2.155683 1.084226 2.150270 41 H 3.394494 3.874151 3.393411 2.147222 1.083367 42 H 8.616728 9.731466 9.749137 8.657301 7.387849 43 H 8.526038 9.741815 9.984955 9.070064 7.752811 31 32 33 34 35 31 C 0.000000 32 H 15.026628 0.000000 33 H 13.451757 4.168977 0.000000 34 H 10.057559 5.527374 6.131585 0.000000 35 H 9.980184 7.852719 7.020060 4.186043 0.000000 36 H 8.635834 6.862441 4.858576 3.969184 5.131874 37 H 6.626447 9.746316 9.768471 4.951581 7.501978 38 H 4.586214 11.770002 11.276329 6.805035 8.462744 39 H 2.674237 14.047496 13.163509 8.979053 9.869226 40 H 2.674202 13.214339 11.195090 8.584105 8.048774 41 H 4.599802 10.737141 8.879438 6.247142 6.223662 42 H 11.057734 5.194291 2.568203 4.800157 6.249008 43 H 11.347450 4.809811 3.514374 4.755644 7.300285 36 37 38 39 40 36 H 0.000000 37 H 5.560222 0.000000 38 H 6.627646 2.240411 0.000000 39 H 8.339238 4.694308 2.459229 0.000000 40 H 6.545502 6.338897 4.959196 4.302039 0.000000 41 H 4.126015 4.793237 4.296653 4.958210 2.482237 42 H 2.485765 7.482182 8.851816 10.702675 8.919618 43 H 3.242527 6.968761 8.563668 10.615883 9.503697 41 42 43 41 H 0.000000 42 H 6.564057 0.000000 43 H 7.116504 1.780093 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278203 0.0637796 0.0619108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4440925166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000290 0.000207 -0.000139 Rot= 1.000000 -0.000004 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1940 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3112 2928. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 0.000000390 0.000001246 2 9 -0.000003406 0.000000420 -0.000001215 3 9 -0.000001112 -0.000000987 0.000001959 4 8 0.000001995 0.000000719 -0.000002534 5 1 -0.000000697 0.000001189 0.000000195 6 7 0.000000721 0.000003052 -0.000003581 7 7 0.000000129 0.000003731 -0.000000949 8 7 0.000002735 0.000000976 -0.000000353 9 7 0.000002531 -0.000001111 -0.000002783 10 7 -0.000001664 -0.000004263 -0.000001518 11 6 0.000001482 0.000000957 0.000000038 12 6 -0.000004269 0.000002542 0.000004014 13 6 -0.000002507 0.000002857 -0.000000873 14 6 0.000004386 -0.000003908 -0.000002060 15 6 0.000001733 0.000004620 0.000002898 16 6 0.000000635 0.000001293 0.000000344 17 6 0.000003643 0.000000620 0.000002444 18 6 -0.000000516 0.000003118 -0.000000519 19 6 0.000000394 0.000000493 0.000003461 20 6 0.000001454 0.000000476 0.000000620 21 6 -0.000002486 0.000002465 -0.000004016 22 6 -0.000001857 0.000001583 0.000001491 23 6 -0.000000369 -0.000002217 -0.000001335 24 6 -0.000000892 -0.000000270 -0.000000052 25 6 -0.000000053 -0.000001899 -0.000000839 26 6 -0.000001090 -0.000002782 -0.000002878 27 6 -0.000000411 -0.000004363 0.000000820 28 6 -0.000000911 -0.000002933 -0.000002184 29 6 0.000000170 -0.000000132 0.000000060 30 6 0.000001052 -0.000002785 0.000000153 31 6 0.000000572 -0.000001044 0.000006464 32 1 0.000000282 0.000002374 -0.000000593 33 1 0.000002260 0.000000975 0.000000744 34 1 -0.000000276 0.000002323 -0.000000944 35 1 0.000000452 0.000000715 0.000000398 36 1 -0.000000439 -0.000001534 0.000000670 37 1 -0.000000339 -0.000001188 -0.000000676 38 1 -0.000000675 -0.000002416 -0.000000869 39 1 -0.000000877 -0.000003002 -0.000000479 40 1 -0.000000455 -0.000002204 0.000000978 41 1 -0.000000841 -0.000001222 0.000000727 42 1 -0.000000424 0.000001087 0.000000533 43 1 0.000000566 0.000001285 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006464 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004069 RMS 0.000001055 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 1.25D-09 DEPred=-3.92D-10 R=-3.18D+00 Trust test=-3.18D+00 RLast= 7.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00002 0.00039 0.00237 0.00288 0.00652 Eigenvalues --- 0.00883 0.01065 0.01308 0.01499 0.01668 Eigenvalues --- 0.01715 0.01771 0.01824 0.01865 0.01953 Eigenvalues --- 0.02075 0.02081 0.02117 0.02128 0.02159 Eigenvalues --- 0.02187 0.02201 0.02231 0.02278 0.02306 Eigenvalues --- 0.02386 0.02526 0.02610 0.02949 0.03193 Eigenvalues --- 0.03477 0.03550 0.03688 0.04609 0.05024 Eigenvalues --- 0.05480 0.05601 0.05953 0.06411 0.07087 Eigenvalues --- 0.07176 0.07375 0.08710 0.09787 0.10578 Eigenvalues --- 0.11756 0.12752 0.13712 0.13976 0.14601 Eigenvalues --- 0.15057 0.15102 0.15690 0.15880 0.15916 Eigenvalues --- 0.15995 0.17058 0.17568 0.18417 0.20588 Eigenvalues --- 0.21042 0.21516 0.21806 0.22326 0.22597 Eigenvalues --- 0.23425 0.23483 0.23846 0.23997 0.24531 Eigenvalues --- 0.24746 0.26068 0.27314 0.27801 0.28163 Eigenvalues --- 0.28779 0.29155 0.29618 0.31279 0.31778 Eigenvalues --- 0.32260 0.33148 0.33985 0.34162 0.34767 Eigenvalues --- 0.34874 0.35085 0.35282 0.35365 0.35406 Eigenvalues --- 0.35481 0.35517 0.35810 0.35883 0.36036 Eigenvalues --- 0.36212 0.37114 0.37881 0.39570 0.41208 Eigenvalues --- 0.42593 0.43476 0.44859 0.45735 0.45851 Eigenvalues --- 0.46377 0.47284 0.47356 0.48295 0.49326 Eigenvalues --- 0.49917 0.50825 0.51392 0.52288 0.52628 Eigenvalues --- 0.52870 0.55505 0.56871 0.59760 0.60728 Eigenvalues --- 0.61579 0.67495 1.28607 Eigenvalue 1 is 1.58D-05 Eigenvector: D57 D53 D87 D88 D85 1 -0.28558 -0.25426 -0.23103 -0.22713 -0.22113 D75 D58 D86 D55 D79 1 -0.21868 -0.21783 -0.21723 -0.20579 -0.20167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.01675623D-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=T Rises=F RFO-DIIS coefs: -0.75433 1.75433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00168363 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 -0.00000 0.00001 0.00001 3.29514 R2 3.23904 -0.00000 -0.00001 0.00002 0.00001 3.23905 R3 2.53572 0.00000 0.00002 -0.00006 -0.00004 2.53569 R4 2.54983 -0.00000 -0.00002 0.00005 0.00003 2.54986 R5 1.84804 -0.00000 -0.00001 0.00009 0.00008 1.84812 R6 2.60628 -0.00000 -0.00001 0.00003 0.00002 2.60630 R7 2.56109 0.00000 0.00000 -0.00003 -0.00003 2.56105 R8 2.49873 0.00000 0.00002 -0.00005 -0.00004 2.49869 R9 2.55184 -0.00000 -0.00000 0.00001 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00003 0.00003 2.49604 R11 2.53400 -0.00000 -0.00001 0.00001 0.00000 2.53400 R12 2.74946 0.00000 0.00001 -0.00005 -0.00005 2.74941 R13 2.45747 -0.00000 -0.00001 -0.00004 -0.00006 2.45742 R14 2.60382 0.00000 0.00001 0.00000 0.00001 2.60384 R15 2.18838 -0.00000 -0.00000 -0.00002 -0.00002 2.18836 R16 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00001 2.04161 R18 2.86575 -0.00000 -0.00002 0.00004 0.00002 2.86578 R19 2.05417 0.00000 0.00000 0.00001 0.00001 2.05418 R20 2.06606 0.00000 0.00001 -0.00000 0.00000 2.06607 R21 2.95000 0.00000 0.00002 -0.00016 -0.00014 2.94986 R22 2.77734 0.00000 0.00002 0.00007 0.00008 2.77742 R23 2.79948 -0.00000 0.00002 0.00014 0.00016 2.79964 R24 2.78120 -0.00000 -0.00000 0.00012 0.00011 2.78131 R25 2.98082 -0.00000 -0.00009 0.00002 -0.00008 2.98075 R26 2.54477 -0.00000 -0.00001 -0.00001 -0.00002 2.54475 R27 2.04657 -0.00000 -0.00000 0.00002 0.00001 2.04658 R28 2.74561 0.00000 0.00003 0.00007 0.00010 2.74571 R29 2.54390 0.00000 -0.00001 -0.00015 -0.00016 2.54374 R30 2.05715 -0.00000 -0.00000 -0.00002 -0.00003 2.05713 R31 2.51868 -0.00000 -0.00001 -0.00011 -0.00012 2.51856 R32 2.79270 0.00000 0.00001 -0.00002 -0.00000 2.79270 R33 2.05130 -0.00000 -0.00001 0.00002 0.00001 2.05132 R34 2.58558 0.00000 0.00000 0.00000 0.00001 2.58559 R35 2.04113 0.00000 -0.00000 0.00003 0.00003 2.04116 R36 2.78780 -0.00000 0.00000 -0.00004 -0.00003 2.78776 R37 2.64833 0.00000 0.00000 -0.00002 -0.00001 2.64832 R38 2.64711 0.00000 -0.00000 0.00002 0.00002 2.64713 R39 2.61845 0.00000 0.00001 -0.00003 -0.00002 2.61843 R40 2.04935 0.00000 0.00000 0.00001 0.00001 2.04936 R41 2.64609 0.00000 0.00001 0.00000 0.00001 2.64610 R42 2.04859 0.00000 0.00000 0.00001 0.00001 2.04860 R43 2.64376 0.00000 0.00001 -0.00001 -0.00001 2.64375 R44 2.71732 0.00000 0.00003 -0.00002 0.00000 2.71732 R45 2.62077 0.00000 0.00001 -0.00001 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00001 0.00001 2.04890 R47 2.04727 -0.00000 -0.00000 0.00003 0.00002 2.04729 A1 1.55367 0.00000 0.00000 0.00003 0.00003 1.55370 A2 1.87029 0.00000 0.00001 0.00003 0.00004 1.87033 A3 1.79479 -0.00000 -0.00001 0.00003 0.00002 1.79481 A4 1.79500 0.00000 0.00001 -0.00002 -0.00001 1.79499 A5 1.91220 -0.00000 -0.00001 0.00001 -0.00000 1.91220 A6 2.09746 0.00000 0.00002 0.00003 0.00004 2.09750 A7 2.27350 0.00000 -0.00001 -0.00003 -0.00004 2.27346 A8 1.94956 0.00000 -0.00000 0.00001 0.00001 1.94957 A9 1.99857 -0.00000 -0.00000 -0.00001 -0.00001 1.99856 A10 2.15963 0.00000 0.00000 0.00004 0.00005 2.15967 A11 2.12499 -0.00000 -0.00000 -0.00003 -0.00004 2.12495 A12 1.92419 0.00000 0.00001 -0.00001 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00001 0.00001 -0.00000 2.21697 A14 2.14201 -0.00000 0.00000 -0.00000 0.00000 2.14202 A15 1.92403 0.00000 0.00001 0.00008 0.00010 1.92412 A16 1.88823 0.00000 -0.00001 -0.00008 -0.00008 1.88814 A17 1.90417 -0.00000 0.00002 0.00004 0.00005 1.90422 A18 1.96322 -0.00000 -0.00002 -0.00010 -0.00012 1.96310 A19 1.87323 -0.00000 0.00001 0.00009 0.00010 1.87333 A20 1.91040 0.00000 -0.00001 -0.00003 -0.00004 1.91036 A21 1.97948 0.00000 0.00004 0.00010 0.00013 1.97961 A22 2.00566 0.00000 0.00004 0.00016 0.00020 2.00586 A23 2.00205 0.00000 0.00001 0.00008 0.00009 2.00214 A24 2.11733 -0.00000 -0.00003 -0.00018 -0.00021 2.11713 A25 2.10864 -0.00000 -0.00005 -0.00023 -0.00028 2.10836 A26 2.03183 0.00000 0.00002 0.00011 0.00013 2.03196 A27 2.14730 -0.00000 -0.00000 0.00017 0.00017 2.14747 A28 1.94765 0.00000 -0.00002 -0.00011 -0.00013 1.94752 A29 2.07652 0.00000 -0.00004 -0.00024 -0.00028 2.07624 A30 2.10659 -0.00000 0.00004 0.00011 0.00016 2.10675 A31 2.10008 -0.00000 0.00001 -0.00005 -0.00004 2.10004 A32 2.08541 0.00000 0.00000 -0.00002 -0.00002 2.08539 A33 2.09760 -0.00000 -0.00001 0.00007 0.00006 2.09766 A34 2.10963 0.00000 0.00000 0.00008 0.00008 2.10971 A35 2.07426 -0.00000 -0.00001 -0.00006 -0.00007 2.07419 A36 2.08176 -0.00000 0.00001 -0.00000 0.00001 2.08177 A37 2.01784 -0.00000 -0.00004 -0.00019 -0.00023 2.01760 A38 2.06517 0.00000 0.00001 0.00005 0.00006 2.06523 A39 2.18078 0.00000 0.00002 0.00015 0.00016 2.18094 A40 2.15294 0.00000 0.00005 0.00031 0.00037 2.15330 A41 2.06056 -0.00000 0.00000 0.00020 0.00020 2.06076 A42 2.12883 0.00000 0.00001 0.00009 0.00011 2.12893 A43 2.08533 0.00000 -0.00003 -0.00034 -0.00037 2.08496 A44 2.18385 0.00000 0.00001 -0.00004 -0.00002 2.18383 A45 2.03210 -0.00000 -0.00001 0.00010 0.00009 2.03219 A46 2.12830 0.00000 -0.00001 -0.00011 -0.00012 2.12817 A47 1.93500 -0.00000 0.00004 0.00012 0.00016 1.93516 A48 1.94960 -0.00000 -0.00003 -0.00001 -0.00004 1.94956 A49 1.99285 -0.00000 0.00000 -0.00002 -0.00002 1.99283 A50 2.19237 0.00000 0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 -0.00000 0.00002 0.00002 2.09791 A52 1.93215 -0.00000 -0.00000 -0.00005 -0.00005 1.93210 A53 2.09991 0.00000 0.00000 -0.00006 -0.00006 2.09985 A54 2.25113 0.00000 -0.00000 0.00011 0.00011 2.25123 A55 1.99649 0.00000 -0.00000 0.00003 0.00003 1.99651 A56 2.07837 0.00000 0.00000 -0.00007 -0.00006 2.07830 A57 2.20832 -0.00000 -0.00000 0.00004 0.00004 2.20835 A58 2.11659 -0.00000 0.00001 -0.00001 -0.00000 2.11659 A59 2.08747 -0.00000 -0.00001 0.00001 0.00001 2.08748 A60 2.07912 0.00000 -0.00000 -0.00000 -0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00001 0.00001 2.10663 A62 2.10129 0.00000 0.00001 -0.00002 -0.00001 2.10128 A63 2.07526 -0.00000 -0.00001 0.00002 0.00001 2.07527 A64 2.08710 -0.00000 0.00000 0.00003 0.00003 2.08713 A65 2.10225 0.00000 -0.00000 0.00002 0.00001 2.10226 A66 2.09383 0.00000 0.00000 -0.00004 -0.00004 2.09379 A67 2.10003 -0.00000 -0.00000 -0.00005 -0.00005 2.09998 A68 2.09090 0.00000 0.00000 -0.00001 -0.00001 2.09089 A69 2.09226 0.00000 -0.00000 0.00006 0.00005 2.09232 A70 2.08730 -0.00000 -0.00001 0.00005 0.00005 2.08734 A71 2.09338 0.00000 0.00000 -0.00004 -0.00004 2.09334 A72 2.10251 0.00000 0.00000 -0.00001 -0.00001 2.10250 A73 2.10619 0.00000 0.00001 -0.00004 -0.00003 2.10617 A74 2.07835 -0.00000 -0.00000 -0.00003 -0.00003 2.07832 A75 2.09865 -0.00000 -0.00001 0.00006 0.00005 2.09870 A76 3.14170 -0.00000 -0.00008 0.00023 0.00015 3.14185 A77 3.14168 -0.00000 -0.00008 0.00012 0.00004 3.14172 D1 0.00857 0.00000 0.00001 -0.00001 -0.00000 0.00857 D2 3.13761 -0.00000 0.00002 -0.00038 -0.00035 3.13726 D3 -0.00896 0.00000 0.00003 -0.00003 0.00000 -0.00896 D4 3.13211 -0.00000 0.00004 -0.00007 -0.00003 3.13208 D5 -0.89831 0.00000 -0.00005 0.00051 0.00046 -0.89785 D6 1.64388 -0.00000 0.00001 0.00056 0.00057 1.64445 D7 2.86343 -0.00000 -0.00003 0.00067 0.00064 2.86407 D8 -0.00672 0.00000 -0.00000 0.00003 0.00003 -0.00669 D9 3.13458 -0.00000 -0.00001 -0.00000 -0.00002 3.13457 D10 0.00548 0.00000 0.00001 -0.00001 -0.00000 0.00548 D11 -3.13139 -0.00000 -0.00009 0.00014 0.00005 -3.13134 D12 -0.00133 0.00000 0.00001 0.00003 0.00004 -0.00128 D13 3.13371 0.00000 -0.00002 0.00015 0.00013 3.13385 D14 0.00508 -0.00000 -0.00000 -0.00004 -0.00005 0.00504 D15 -3.13623 -0.00000 0.00001 -0.00001 -0.00000 -3.13623 D16 -0.00279 -0.00000 -0.00001 -0.00002 -0.00003 -0.00282 D17 3.13432 0.00000 0.00008 -0.00016 -0.00007 3.13424 D18 -3.13697 -0.00000 0.00002 -0.00015 -0.00013 -3.13709 D19 0.00014 0.00000 0.00012 -0.00029 -0.00017 -0.00003 D20 -0.82722 -0.00000 0.00018 -0.00053 -0.00034 -0.82757 D21 -2.98057 0.00000 0.00020 -0.00040 -0.00020 -2.98077 D22 1.22565 0.00000 0.00021 -0.00034 -0.00013 1.22551 D23 2.30628 -0.00000 0.00014 -0.00038 -0.00024 2.30605 D24 0.15293 0.00000 0.00016 -0.00025 -0.00009 0.15284 D25 -1.92404 0.00000 0.00017 -0.00019 -0.00002 -1.92406 D26 -0.00560 -0.00000 -0.00004 0.00004 0.00000 -0.00560 D27 -3.13539 -0.00000 -0.00005 0.00039 0.00033 -3.13506 D28 -0.00160 0.00000 0.00006 -0.00006 -0.00000 -0.00160 D29 -3.13792 0.00000 0.00006 -0.00003 0.00003 -3.13789 D30 1.20817 -0.00000 -0.00011 -0.00030 -0.00041 1.20776 D31 -1.29131 -0.00000 -0.00020 -0.00049 -0.00069 -1.29200 D32 -2.59547 0.00000 -0.00011 -0.00034 -0.00044 -2.59591 D33 -2.96597 -0.00000 -0.00012 -0.00041 -0.00053 -2.96650 D34 0.81773 -0.00000 -0.00021 -0.00060 -0.00081 0.81692 D35 -0.48642 0.00000 -0.00012 -0.00045 -0.00057 -0.48699 D36 -0.86371 -0.00000 -0.00014 -0.00044 -0.00058 -0.86430 D37 2.91999 -0.00000 -0.00023 -0.00064 -0.00086 2.91912 D38 1.61583 0.00000 -0.00014 -0.00048 -0.00062 1.61521 D39 -0.03986 -0.00000 0.00003 0.00039 0.00042 -0.03944 D40 -2.56009 -0.00000 0.00005 0.00013 0.00017 -2.55991 D41 2.45076 0.00000 0.00012 0.00056 0.00068 2.45144 D42 -0.06947 0.00000 0.00013 0.00030 0.00043 -0.06903 D43 0.07410 -0.00000 -0.00003 -0.00035 -0.00037 0.07372 D44 2.66968 -0.00000 -0.00009 -0.00023 -0.00032 2.66936 D45 -2.39753 -0.00000 -0.00004 -0.00031 -0.00035 -2.39788 D46 0.19805 -0.00000 -0.00010 -0.00019 -0.00029 0.19776 D47 -2.86952 0.00000 -0.00005 -0.00105 -0.00110 -2.87062 D48 0.28716 0.00000 -0.00005 -0.00077 -0.00081 0.28635 D49 -0.28051 0.00000 -0.00006 -0.00074 -0.00079 -0.28131 D50 2.87617 -0.00000 -0.00005 -0.00045 -0.00050 2.87567 D51 2.30018 -0.00000 -0.00007 -0.00109 -0.00115 2.29902 D52 -0.82632 -0.00000 -0.00007 -0.00080 -0.00086 -0.82719 D53 0.06107 0.00000 0.00015 0.00156 0.00171 0.06278 D54 3.06595 0.00000 0.00007 0.00117 0.00124 3.06719 D55 -2.48528 -0.00000 0.00015 0.00125 0.00140 -2.48388 D56 0.51961 -0.00000 0.00007 0.00086 0.00093 0.52054 D57 1.22819 0.00000 0.00019 0.00173 0.00193 1.23012 D58 -2.05011 0.00000 0.00011 0.00135 0.00146 -2.04865 D59 -0.20681 -0.00000 0.00002 0.00034 0.00036 -0.20645 D60 -2.55871 0.00000 0.00003 0.00034 0.00037 -2.55834 D61 2.32189 -0.00000 -0.00002 -0.00013 -0.00015 2.32175 D62 -0.03001 0.00000 -0.00001 -0.00013 -0.00013 -0.03014 D63 3.13388 -0.00000 0.00000 0.00019 0.00020 3.13408 D64 -0.21014 0.00000 0.00003 0.00026 0.00029 -0.20985 D65 -0.02291 -0.00000 0.00000 -0.00010 -0.00010 -0.02301 D66 2.91626 0.00000 0.00003 -0.00004 -0.00001 2.91625 D67 -2.83402 -0.00000 -0.00001 0.00014 0.00013 -2.83389 D68 0.50738 0.00000 0.00004 0.00011 0.00015 0.50753 D69 0.50587 -0.00000 -0.00004 0.00006 0.00002 0.50590 D70 -2.43591 -0.00000 0.00001 0.00004 0.00005 -2.43587 D71 -0.27015 0.00000 0.00006 0.00012 0.00018 -0.26997 D72 2.65664 0.00000 0.00001 0.00013 0.00014 2.65678 D73 2.74745 -0.00000 -0.00017 -0.00101 -0.00117 2.74628 D74 -0.25190 -0.00000 -0.00008 -0.00061 -0.00069 -0.25259 D75 -0.11191 -0.00000 0.00013 0.00141 0.00154 -0.11037 D76 3.01643 -0.00000 0.00015 0.00102 0.00117 3.01760 D77 1.20771 0.00000 0.00017 0.00122 0.00139 1.20909 D78 -1.94713 0.00000 0.00019 0.00083 0.00102 -1.94611 D79 -2.72935 -0.00000 0.00019 0.00126 0.00145 -2.72790 D80 0.39900 -0.00000 0.00020 0.00088 0.00108 0.40008 D81 0.00801 -0.00000 -0.00006 0.00006 0.00000 0.00802 D82 -3.13932 -0.00000 -0.00005 0.00002 -0.00003 -3.13935 D83 -3.13300 -0.00000 -0.00008 0.00011 0.00003 -3.13297 D84 0.00285 -0.00000 -0.00007 0.00007 0.00000 0.00285 D85 -3.06421 -0.00000 -0.00050 0.00127 0.00077 -3.06344 D86 0.07871 0.00000 -0.00046 0.00122 0.00076 0.07947 D87 0.08337 -0.00000 -0.00050 0.00130 0.00080 0.08417 D88 -3.05690 -0.00000 -0.00046 0.00125 0.00079 -3.05611 D89 -3.13566 -0.00000 -0.00000 0.00005 0.00004 -3.13562 D90 0.01126 0.00000 -0.00003 0.00011 0.00008 0.01135 D91 0.00461 -0.00000 -0.00004 0.00010 0.00006 0.00467 D92 -3.13165 -0.00000 -0.00006 0.00016 0.00010 -3.13155 D93 3.13673 -0.00000 -0.00003 -0.00003 -0.00005 3.13668 D94 -0.00381 0.00000 0.00002 -0.00008 -0.00006 -0.00386 D95 -0.00356 -0.00000 0.00001 -0.00008 -0.00007 -0.00363 D96 3.13908 0.00000 0.00006 -0.00013 -0.00007 3.13901 D97 -0.00236 0.00000 0.00005 -0.00007 -0.00002 -0.00238 D98 -3.14138 0.00000 -0.00000 0.00003 0.00003 -3.14135 D99 3.13397 0.00000 0.00007 -0.00013 -0.00006 3.13391 D100 -0.00505 -0.00000 0.00002 -0.00003 -0.00001 -0.00506 D101 -0.00098 -0.00000 -0.00002 0.00001 -0.00001 -0.00098 D102 -3.14106 -0.00000 -0.00005 0.00004 -0.00002 -3.14108 D103 3.13806 0.00000 0.00003 -0.00009 -0.00006 3.13800 D104 -0.00203 -0.00000 -0.00001 -0.00006 -0.00007 -0.00209 D105 0.00201 -0.00000 -0.00001 0.00001 -0.00000 0.00200 D106 -3.14072 -0.00000 -0.00002 0.00005 0.00002 -3.14070 D107 -3.14110 0.00000 0.00002 -0.00002 0.00001 -3.14109 D108 -0.00064 0.00000 0.00001 0.00002 0.00003 -0.00060 D109 0.00030 0.00000 0.00002 0.00002 0.00004 0.00034 D110 3.14082 -0.00000 -0.00003 0.00007 0.00004 3.14087 D111 -3.14016 0.00000 0.00003 -0.00001 0.00001 -3.14015 D112 0.00037 -0.00000 -0.00002 0.00004 0.00002 0.00039 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.010153 0.000006 NO RMS Displacement 0.001684 0.000004 NO Predicted change in Energy=-4.783928D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650512 5.299189 7.298172 2 9 0 -1.112577 7.921724 3.847322 3 9 0 3.888063 9.619965 3.882739 4 8 0 3.115390 5.623985 4.903222 5 1 0 3.256832 5.387299 3.964911 6 7 0 5.254108 7.458269 0.948930 7 7 0 4.348029 6.053800 2.456583 8 7 0 4.950304 7.088759 3.080799 9 7 0 2.054768 7.542268 8.479037 10 7 0 -0.392899 9.415411 15.444624 11 6 0 4.553497 6.321310 1.179530 12 6 0 5.482038 7.915315 2.168564 13 6 0 4.939582 7.173266 4.533230 14 6 0 3.540202 6.926370 5.062911 15 6 0 2.419932 8.005032 4.928026 16 6 0 1.063661 7.509117 4.597182 17 6 0 0.116856 8.360211 4.158325 18 6 0 0.345631 9.791438 4.260124 19 6 0 1.633246 10.179991 4.205129 20 6 0 2.658811 9.344171 4.366016 21 6 0 3.076852 7.576965 6.296684 22 6 0 2.297823 6.916919 7.365067 23 6 0 1.012126 5.521076 8.873334 24 6 0 1.325042 6.764325 9.351326 25 6 0 0.953687 7.318255 10.667203 26 6 0 0.293419 6.537120 11.625262 27 6 0 -0.056136 7.071578 12.854934 28 6 0 0.256843 8.405653 13.143038 29 6 0 0.919323 9.195733 12.197453 30 6 0 1.263243 8.650556 10.969503 31 6 0 -0.103182 8.964844 14.417938 32 1 0 4.184885 5.674408 0.396702 33 1 0 6.010063 8.818975 2.436517 34 1 0 0.834549 6.458320 4.724586 35 1 0 -0.485566 10.427425 4.559533 36 1 0 3.704480 8.370753 6.689512 37 1 0 0.449437 4.731684 9.349711 38 1 0 0.052107 5.500646 11.416503 39 1 0 -0.566617 6.463586 13.593153 40 1 0 1.159395 10.227757 12.427345 41 1 0 1.775828 9.253034 10.229242 42 1 0 5.326169 8.148166 4.819147 43 1 0 5.585243 6.391330 4.941929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.140109 0.000000 3 F 5.944823 5.281258 0.000000 4 O 2.826154 4.926482 4.195982 0.000000 5 H 3.701169 5.052610 4.280265 0.977984 0.000000 6 N 7.613173 7.010717 3.891818 4.855423 4.168234 7 N 5.593480 5.936456 3.868206 2.773118 1.977370 8 N 5.646010 6.167651 2.859802 2.972154 2.558216 9 N 2.566957 5.623952 5.366913 4.194184 5.144529 10 N 9.353262 11.715223 12.330680 11.739002 12.701576 11 C 6.849075 6.463964 4.316395 4.052196 3.211241 12 C 6.916471 6.804940 2.895683 4.281304 3.816971 13 C 4.687755 6.136716 2.741381 2.421743 2.518791 14 C 3.348886 4.910879 2.961295 1.379192 1.911711 15 C 3.678476 3.695062 2.419926 2.480658 2.912133 16 C 3.538859 2.338493 3.597687 2.803029 3.116388 17 C 4.645492 1.341827 3.985590 4.127106 4.328402 18 C 5.577881 2.406784 3.566602 5.045076 5.287596 19 C 5.778359 3.573142 2.345584 4.841618 5.065928 20 C 5.096674 4.063960 1.349326 3.786402 4.021859 21 C 2.868046 4.865136 3.264819 2.399448 3.203778 22 C 1.743713 5.001499 4.686356 2.898409 3.849739 23 C 1.714033 5.961398 7.069508 4.494008 5.399001 24 C 2.543226 6.129896 6.680509 4.928626 5.885701 25 C 3.989056 7.151532 7.741924 6.384904 7.345324 26 C 4.700839 8.024357 9.075905 7.347323 8.293665 27 C 6.077139 9.109110 10.126760 8.682386 9.635614 28 C 6.764237 9.408498 10.020652 9.154428 10.116739 29 C 6.302432 8.687716 8.838996 8.413436 9.367115 30 C 4.986012 7.543287 7.619164 7.027827 7.980448 31 C 8.197777 10.669813 11.284930 10.585385 11.547913 32 H 7.361665 6.709717 5.273327 4.631962 3.698084 33 H 7.418238 7.316244 2.689986 4.967064 4.657539 34 H 2.938150 2.588908 4.475338 2.435212 2.755294 35 H 6.193689 2.679352 4.498742 6.013155 6.305711 36 H 3.744831 5.611035 3.077695 3.329053 4.065075 37 H 2.444065 6.549239 8.099829 5.260682 6.107975 38 H 4.422232 8.031849 9.404305 7.198732 8.112295 39 H 6.774826 9.869420 11.139975 9.475073 10.415382 40 H 7.130246 9.170412 8.990291 9.035102 9.972064 41 H 4.923390 7.130510 6.698826 6.582622 7.508603 42 H 5.269980 6.515610 2.260797 3.356501 3.554471 43 H 4.714526 6.957087 3.798208 2.586599 2.717378 6 7 8 9 10 6 N 0.000000 7 N 2.250895 0.000000 8 N 2.184879 1.350378 0.000000 9 N 8.182013 6.613965 6.142538 0.000000 10 N 15.679421 14.229056 13.668479 7.617030 0.000000 11 C 1.355252 1.320849 2.088362 7.811350 15.412113 12 C 1.322252 2.198674 1.340935 7.190786 14.595168 13 C 3.609343 2.432201 1.454927 4.901806 12.349943 14 C 4.488343 2.864770 2.437935 3.775680 11.377372 15 C 4.915761 3.692275 3.264137 3.599607 10.977250 16 C 5.556273 4.181767 4.193103 4.006518 11.109570 17 C 6.124139 5.110605 5.112717 4.805526 11.346975 18 C 6.364026 5.765577 5.467933 5.077316 11.215163 19 C 5.578642 5.239552 4.671478 5.039995 11.446226 20 C 4.687075 4.162443 3.462602 4.530857 11.491457 21 C 5.775206 4.322302 3.753676 2.410088 9.955093 22 C 7.085160 5.389020 5.041839 1.300410 8.874779 23 C 9.194744 7.251672 7.177768 2.308200 7.766710 24 C 9.301579 7.561798 7.250331 1.377891 6.863517 25 C 10.628173 8.974112 8.577829 2.459803 5.388424 26 C 11.808514 10.036839 9.746729 3.743181 4.831472 27 C 13.042283 11.338353 10.981733 4.881182 3.509054 28 C 13.212361 11.682010 11.180852 5.072561 2.595973 29 C 12.179425 10.794087 10.188304 4.224902 3.509175 30 C 10.851748 9.419600 8.846767 2.838527 4.832651 31 C 14.573418 13.090511 12.553412 6.476961 1.158029 32 H 2.151826 2.100872 3.128998 8.564486 16.167596 33 H 2.153115 3.226291 2.128811 7.333920 14.510841 34 H 5.898133 4.201430 4.476486 4.093871 11.187951 35 H 7.402446 6.849426 6.548438 5.489985 10.932427 36 H 6.015667 4.868276 4.027207 2.571058 9.722748 37 H 10.054464 8.028837 8.069254 3.351797 7.732710 38 H 11.851716 9.951939 9.797877 4.099704 5.634641 39 H 13.955164 12.179691 11.888518 5.847170 3.488753 40 H 12.497630 11.269668 10.563249 4.858260 3.489054 41 H 10.071931 8.790082 8.115517 2.463280 5.650660 42 H 3.931886 3.305274 2.070138 4.946107 12.133195 43 H 4.146330 2.796708 2.086471 5.128357 12.457522 11 12 13 14 15 11 C 0.000000 12 C 2.093138 0.000000 13 C 3.481694 2.537034 0.000000 14 C 4.058757 3.622979 1.516503 0.000000 15 C 4.630145 4.123005 2.682598 1.560997 0.000000 16 C 5.026946 5.058184 3.890969 2.586455 1.481506 17 C 5.719626 5.739534 4.980771 3.820140 2.454129 18 C 6.264023 5.854667 5.294695 4.365588 2.817811 19 C 5.707148 4.908111 4.481060 3.867599 2.423200 20 C 4.783432 3.852406 3.153206 2.666135 1.471806 21 C 5.471966 4.789652 2.596633 1.469750 1.577342 22 C 6.610876 6.175731 3.881224 2.616012 2.671716 23 C 8.507427 8.406333 6.082034 4.783863 4.870053 24 C 8.797581 8.378392 6.037067 4.829462 4.722681 25 C 10.196493 9.648280 7.316693 6.184798 5.963195 26 C 11.283091 10.874296 8.502260 7.331955 7.178425 27 C 12.574843 12.065726 9.706610 8.583144 8.356920 28 C 12.881431 12.164792 9.878037 8.846309 8.504462 29 C 11.952579 11.092179 8.887810 7.932257 7.517590 30 C 10.587480 9.787509 7.558006 6.560884 6.184988 31 C 14.280350 13.503457 11.240403 10.244324 9.866396 32 H 1.080359 3.137477 4.463967 4.874066 5.392565 33 H 3.152766 1.080375 2.872368 4.071868 4.445128 34 H 5.139724 5.500475 4.171217 2.766602 2.224218 35 H 7.326443 6.902154 6.326332 5.358879 3.800749 36 H 5.939777 4.879149 2.758442 2.181527 2.210576 37 H 9.280198 9.329064 7.022906 5.722423 5.843711 38 H 11.213011 10.992686 8.606074 7.386990 7.347032 39 H 13.428844 13.008265 10.625633 9.478669 9.294082 40 H 12.381180 11.369926 9.270209 8.414410 7.922705 41 H 9.909981 8.972179 6.839541 5.934421 5.484092 42 H 4.145025 2.665352 1.087027 2.177587 2.911796 43 H 3.901929 3.166186 1.093315 2.117333 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346625 0.000000 18 C 2.416229 1.452966 0.000000 19 C 2.758931 2.369225 1.346087 0.000000 20 C 2.442410 2.733651 2.358402 1.332765 0.000000 21 C 2.635497 3.734652 4.063377 3.637903 2.650520 22 C 3.087886 4.137983 4.659891 4.590698 3.875071 23 C 4.715977 5.576155 6.321544 6.624456 6.135434 24 C 4.819224 5.565413 6.003582 6.184262 5.769564 25 C 6.074017 6.644656 6.894711 7.099981 6.834965 26 C 7.136663 7.688302 8.052240 8.374008 8.134572 27 C 8.344810 8.793265 9.023847 9.345339 9.197682 28 C 8.630550 8.985919 8.990798 9.215692 9.148027 29 C 7.786503 8.122169 7.980300 8.084286 8.023669 30 C 6.476820 6.913078 6.867270 6.944985 6.784892 31 C 9.996396 10.279769 10.201269 10.430399 10.431378 32 H 5.545468 6.157288 6.827578 6.427694 5.617073 33 H 5.554375 6.156701 6.029677 4.912929 3.902523 34 H 1.083004 2.110196 3.400653 3.841690 3.432877 35 H 3.304247 2.190263 1.088584 2.162450 3.331365 36 H 3.477670 4.390680 4.382025 3.706145 2.727564 37 H 5.538767 6.342500 7.177450 7.586315 7.140980 38 H 7.180553 7.801439 8.349300 8.740719 8.442568 39 H 9.202089 9.647813 9.950489 10.333733 10.190251 40 H 8.289248 8.541154 8.219252 8.235997 8.247061 41 H 5.938731 6.356520 6.161632 6.096680 5.930041 42 H 4.315858 5.255340 5.274335 4.259462 2.958134 43 H 4.670439 5.864622 6.283241 5.524048 4.197017 21 22 23 24 25 21 C 0.000000 22 C 1.477833 0.000000 23 C 3.889589 2.424101 0.000000 24 C 3.613870 2.216938 1.368233 0.000000 25 C 4.865820 3.587740 2.539927 1.475220 0.000000 26 C 6.101026 4.723467 3.020263 2.507320 1.401428 27 C 7.285717 5.975256 4.404359 3.778535 2.422139 28 C 7.450620 6.306099 5.207841 4.267562 2.792452 29 C 6.488021 5.517718 4.955954 3.765207 2.422348 30 C 5.126111 4.131321 3.775001 2.485997 1.400799 31 C 8.831398 7.726695 6.621637 5.705494 4.230395 32 H 6.297399 7.325499 9.052248 9.463187 10.891559 33 H 5.004718 6.456713 8.791367 8.601487 9.775648 34 H 2.958172 3.053460 4.257003 4.662719 6.005696 35 H 4.881971 5.286012 6.702553 6.297450 7.003001 36 H 1.085509 2.132767 4.487595 3.915047 4.949408 37 H 4.931522 3.482900 1.080136 2.213214 2.946252 38 H 6.298629 4.843883 2.718411 2.735362 2.162868 39 H 8.231217 6.870195 5.065318 4.654236 3.406312 40 H 6.948982 6.155025 5.899621 4.635158 3.406702 41 H 4.468432 3.732748 4.043419 2.677240 2.147347 42 H 2.751148 4.143496 6.476805 6.201990 7.348954 43 H 3.087575 4.117642 6.093168 6.142574 7.422214 26 27 28 29 30 26 C 0.000000 27 C 1.385615 0.000000 28 C 2.407571 1.400255 0.000000 29 C 2.790588 2.428134 1.399013 0.000000 30 C 2.416028 2.790839 2.407712 1.386852 0.000000 31 C 3.721583 2.455535 1.437944 2.455480 3.722580 32 H 11.915046 13.234269 13.614635 12.740539 11.365631 33 H 11.059833 12.181772 12.161413 11.015146 9.765885 34 H 6.922309 8.201949 8.660034 7.958917 6.632395 35 H 8.103444 8.958783 8.849593 7.863116 6.877740 36 H 6.273689 7.337746 7.316791 6.226966 4.935205 37 H 2.908964 4.244679 5.284361 5.315841 4.317820 38 H 1.084477 2.132751 3.385543 3.874998 3.404202 39 H 2.148875 1.084072 2.156922 3.408903 3.874889 40 H 3.874797 3.409079 2.155663 1.084232 2.150268 41 H 3.394495 3.874159 3.393462 2.147263 1.083379 42 H 8.616684 9.731502 9.749438 8.657776 7.388278 43 H 8.525936 9.741845 9.985366 9.070728 7.753414 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.451672 4.168983 0.000000 34 H 10.055997 5.529000 6.131386 0.000000 35 H 9.973640 7.857063 7.020506 4.186137 0.000000 36 H 8.635960 6.862981 4.858454 3.969236 5.130614 37 H 6.626610 9.746725 9.768252 4.951905 7.500767 38 H 4.586218 11.770558 11.276023 6.805226 8.460512 39 H 2.674198 14.047985 13.163248 8.978573 9.865337 40 H 2.674231 13.214497 11.195101 8.581765 8.040412 41 H 4.599882 10.737269 8.879398 6.244811 6.216003 42 H 11.058102 5.194230 2.567999 4.799914 6.248095 43 H 11.347947 4.809789 3.514402 4.756135 7.300070 36 37 38 39 40 36 H 0.000000 37 H 5.560107 0.000000 38 H 6.627351 2.240715 0.000000 39 H 8.339054 4.694534 2.459244 0.000000 40 H 6.545889 6.338982 4.959180 4.302001 0.000000 41 H 4.126476 4.793276 4.296652 4.958223 2.482284 42 H 2.485495 7.482037 8.851565 10.702613 8.920280 43 H 3.241825 6.968462 8.563236 10.615756 9.504618 41 42 43 41 H 0.000000 42 H 6.564662 0.000000 43 H 7.117349 1.780075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278315 0.0637905 0.0619113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4575540775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000653 0.000360 -0.000145 Rot= 1.000000 -0.000005 0.000005 0.000029 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2838 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3400 2661. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387514 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006443 -0.000005207 -0.000011560 2 9 -0.000018107 -0.000010992 -0.000005925 3 9 -0.000022563 -0.000001563 0.000017857 4 8 0.000009521 0.000003250 -0.000041062 5 1 -0.000007931 0.000015011 0.000037694 6 7 0.000005814 0.000006140 -0.000028845 7 7 0.000009118 0.000003634 -0.000008219 8 7 0.000001711 -0.000007292 -0.000011248 9 7 -0.000003065 0.000004691 0.000021361 10 7 -0.000012411 0.000000683 0.000023216 11 6 -0.000016830 -0.000012038 0.000019384 12 6 0.000002344 0.000006551 0.000017270 13 6 -0.000009934 0.000005110 0.000015034 14 6 0.000015171 0.000024065 -0.000002256 15 6 0.000006096 -0.000013863 -0.000015597 16 6 -0.000003379 0.000013210 0.000010195 17 6 0.000016205 -0.000004487 0.000004148 18 6 -0.000015462 0.000002422 -0.000001071 19 6 0.000012178 0.000027649 -0.000023643 20 6 0.000015911 -0.000026370 0.000022109 21 6 -0.000000013 0.000002347 -0.000011121 22 6 0.000005556 -0.000024140 -0.000007231 23 6 0.000010119 -0.000000987 -0.000008215 24 6 -0.000003559 0.000004311 -0.000000196 25 6 -0.000001465 0.000006975 0.000009345 26 6 -0.000003696 -0.000012109 -0.000007997 27 6 -0.000005461 -0.000001040 0.000021428 28 6 -0.000007810 -0.000023477 -0.000011907 29 6 0.000007718 0.000021755 0.000006381 30 6 -0.000000994 -0.000015210 -0.000005303 31 6 0.000018690 0.000001254 -0.000024496 32 1 0.000002870 0.000006560 -0.000001075 33 1 0.000002813 -0.000003264 0.000000826 34 1 0.000003438 0.000003308 -0.000002430 35 1 0.000000436 0.000003139 0.000008915 36 1 -0.000002878 -0.000003673 -0.000008162 37 1 0.000002075 0.000013858 0.000000953 38 1 0.000000420 0.000000586 -0.000000925 39 1 -0.000000321 -0.000003608 -0.000005853 40 1 -0.000000638 -0.000004948 -0.000001684 41 1 -0.000006361 -0.000001973 0.000009728 42 1 0.000002789 0.000001793 0.000004204 43 1 -0.000001674 -0.000002061 -0.000004028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041062 RMS 0.000012171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041499 RMS 0.000007954 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= 7.12D-08 DEPred=-4.78D-09 R=-1.49D+01 Trust test=-1.49D+01 RLast= 6.34D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00174 0.00248 0.00277 0.00647 Eigenvalues --- 0.00885 0.01095 0.01312 0.01638 0.01681 Eigenvalues --- 0.01741 0.01823 0.01835 0.01930 0.01975 Eigenvalues --- 0.02076 0.02084 0.02121 0.02127 0.02159 Eigenvalues --- 0.02187 0.02201 0.02235 0.02303 0.02346 Eigenvalues --- 0.02390 0.02522 0.02626 0.02946 0.03191 Eigenvalues --- 0.03450 0.03562 0.03709 0.04607 0.05058 Eigenvalues --- 0.05534 0.05652 0.06385 0.06522 0.07104 Eigenvalues --- 0.07167 0.07428 0.08709 0.09836 0.10978 Eigenvalues --- 0.11736 0.12796 0.13719 0.13967 0.14654 Eigenvalues --- 0.15070 0.15254 0.15713 0.15902 0.15958 Eigenvalues --- 0.15999 0.17043 0.17618 0.18420 0.20714 Eigenvalues --- 0.21056 0.21607 0.22149 0.22398 0.22585 Eigenvalues --- 0.23478 0.23653 0.23843 0.24125 0.24520 Eigenvalues --- 0.24815 0.26173 0.27652 0.27786 0.28198 Eigenvalues --- 0.28845 0.29559 0.30262 0.31261 0.31804 Eigenvalues --- 0.32272 0.33104 0.34105 0.34305 0.34752 Eigenvalues --- 0.34872 0.35085 0.35283 0.35380 0.35400 Eigenvalues --- 0.35492 0.35538 0.35818 0.35878 0.36066 Eigenvalues --- 0.36241 0.37207 0.37950 0.39697 0.41458 Eigenvalues --- 0.42648 0.43461 0.45002 0.45773 0.45851 Eigenvalues --- 0.45920 0.47264 0.48011 0.48293 0.49224 Eigenvalues --- 0.49978 0.50849 0.51438 0.52192 0.52578 Eigenvalues --- 0.52873 0.55655 0.56747 0.59670 0.60573 Eigenvalues --- 0.62058 0.67506 1.28974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.46604587D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01150 -0.05403 1.04253 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00166030 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 -0.00000 -0.00001 0.00000 -0.00001 3.29513 R2 3.23905 0.00000 -0.00002 -0.00000 -0.00002 3.23903 R3 2.53569 0.00002 0.00005 -0.00000 0.00005 2.53573 R4 2.54986 -0.00003 -0.00004 0.00001 -0.00003 2.54982 R5 1.84812 -0.00004 -0.00008 0.00000 -0.00008 1.84804 R6 2.60630 -0.00002 -0.00002 0.00000 -0.00002 2.60627 R7 2.56105 0.00001 0.00003 0.00000 0.00003 2.56109 R8 2.49869 0.00002 0.00005 -0.00000 0.00004 2.49874 R9 2.55184 -0.00000 -0.00001 0.00000 -0.00001 2.55184 R10 2.49604 -0.00001 -0.00003 0.00000 -0.00003 2.49601 R11 2.53400 -0.00000 -0.00001 0.00000 -0.00000 2.53400 R12 2.74941 0.00001 0.00005 -0.00000 0.00005 2.74946 R13 2.45742 0.00003 0.00005 0.00000 0.00005 2.45747 R14 2.60384 -0.00000 -0.00001 -0.00000 -0.00001 2.60383 R15 2.18836 0.00002 0.00002 0.00000 0.00002 2.18838 R16 2.04158 -0.00000 -0.00001 -0.00000 -0.00001 2.04158 R17 2.04161 -0.00000 -0.00001 -0.00000 -0.00001 2.04161 R18 2.86578 -0.00001 -0.00003 0.00000 -0.00003 2.86575 R19 2.05418 0.00000 -0.00001 -0.00000 -0.00001 2.05417 R20 2.06607 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R21 2.94986 0.00000 0.00015 -0.00000 0.00015 2.95001 R22 2.77742 -0.00001 -0.00007 -0.00000 -0.00008 2.77735 R23 2.79964 -0.00001 -0.00015 -0.00000 -0.00015 2.79949 R24 2.78131 -0.00002 -0.00011 -0.00000 -0.00012 2.78119 R25 2.98075 -0.00001 0.00002 0.00002 0.00004 2.98078 R26 2.54475 -0.00000 0.00001 0.00000 0.00002 2.54477 R27 2.04658 -0.00000 -0.00002 0.00000 -0.00002 2.04657 R28 2.74571 0.00001 -0.00008 -0.00001 -0.00009 2.74562 R29 2.54374 0.00002 0.00015 0.00000 0.00015 2.54389 R30 2.05713 0.00000 0.00002 -0.00000 0.00002 2.05715 R31 2.51856 0.00002 0.00011 0.00000 0.00012 2.51868 R32 2.79270 0.00001 0.00001 -0.00000 0.00001 2.79271 R33 2.05132 -0.00001 -0.00001 0.00000 -0.00001 2.05130 R34 2.58559 -0.00001 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04116 -0.00001 -0.00003 0.00000 -0.00003 2.04113 R36 2.78776 0.00001 0.00004 -0.00000 0.00003 2.78780 R37 2.64832 0.00001 0.00001 -0.00000 0.00001 2.64833 R38 2.64713 -0.00001 -0.00002 0.00000 -0.00002 2.64711 R39 2.61843 0.00001 0.00002 -0.00000 0.00002 2.61845 R40 2.04936 -0.00000 -0.00001 -0.00000 -0.00001 2.04935 R41 2.64610 0.00000 -0.00000 0.00000 -0.00000 2.64610 R42 2.04860 -0.00000 -0.00001 -0.00000 -0.00001 2.04859 R43 2.64375 0.00000 0.00001 -0.00000 0.00001 2.64376 R44 2.71732 -0.00000 0.00001 -0.00001 0.00001 2.71733 R45 2.62077 -0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04890 -0.00000 -0.00001 0.00000 -0.00001 2.04889 R47 2.04729 -0.00001 -0.00002 -0.00000 -0.00002 2.04727 A1 1.55370 -0.00001 -0.00003 -0.00000 -0.00003 1.55367 A2 1.87033 -0.00001 -0.00003 0.00000 -0.00003 1.87030 A3 1.79481 -0.00001 -0.00003 -0.00000 -0.00003 1.79478 A4 1.79499 0.00001 0.00002 -0.00000 0.00001 1.79501 A5 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A6 2.09750 -0.00001 -0.00003 -0.00000 -0.00004 2.09747 A7 2.27346 0.00001 0.00004 0.00000 0.00004 2.27349 A8 1.94957 -0.00000 -0.00001 -0.00000 -0.00001 1.94956 A9 1.99856 0.00000 0.00001 0.00000 0.00001 1.99857 A10 2.15967 -0.00000 -0.00004 0.00000 -0.00004 2.15963 A11 2.12495 0.00000 0.00003 -0.00000 0.00003 2.12498 A12 1.92419 -0.00000 0.00001 0.00000 0.00001 1.92419 A13 2.21697 0.00000 -0.00001 0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92412 -0.00001 -0.00009 0.00001 -0.00008 1.92404 A16 1.88814 0.00001 0.00008 0.00000 0.00008 1.88822 A17 1.90422 -0.00001 -0.00004 -0.00000 -0.00005 1.90417 A18 1.96310 0.00001 0.00011 0.00000 0.00011 1.96321 A19 1.87333 -0.00000 -0.00010 -0.00000 -0.00010 1.87323 A20 1.91036 -0.00000 0.00003 -0.00000 0.00003 1.91039 A21 1.97961 -0.00001 -0.00011 -0.00000 -0.00011 1.97950 A22 2.00586 -0.00001 -0.00018 -0.00001 -0.00018 2.00568 A23 2.00214 -0.00000 -0.00009 0.00000 -0.00009 2.00206 A24 2.11713 0.00002 0.00019 0.00000 0.00019 2.11732 A25 2.10836 0.00001 0.00025 0.00000 0.00025 2.10861 A26 2.03196 0.00000 -0.00012 0.00001 -0.00011 2.03185 A27 2.14747 0.00000 -0.00017 0.00000 -0.00016 2.14731 A28 1.94752 0.00000 0.00012 0.00000 0.00012 1.94764 A29 2.07624 -0.00000 0.00025 0.00000 0.00026 2.07650 A30 2.10675 0.00000 -0.00013 -0.00001 -0.00014 2.10661 A31 2.10004 0.00001 0.00004 -0.00000 0.00004 2.10008 A32 2.08539 -0.00001 0.00002 0.00000 0.00002 2.08541 A33 2.09766 -0.00000 -0.00006 0.00000 -0.00006 2.09759 A34 2.10971 -0.00001 -0.00008 0.00000 -0.00008 2.10963 A35 2.07419 0.00001 0.00007 -0.00000 0.00006 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A37 2.01760 -0.00000 0.00021 0.00001 0.00021 2.01782 A38 2.06523 0.00000 -0.00005 -0.00000 -0.00006 2.06518 A39 2.18094 -0.00000 -0.00015 0.00000 -0.00015 2.18079 A40 2.15330 -0.00001 -0.00033 -0.00001 -0.00034 2.15296 A41 2.06076 -0.00001 -0.00020 -0.00000 -0.00020 2.06056 A42 2.12893 -0.00001 -0.00010 -0.00000 -0.00010 2.12883 A43 2.08496 0.00001 0.00035 0.00001 0.00035 2.08531 A44 2.18383 -0.00000 0.00003 0.00000 0.00003 2.18386 A45 2.03219 -0.00000 -0.00010 0.00000 -0.00010 2.03210 A46 2.12817 -0.00001 0.00012 -0.00000 0.00012 2.12829 A47 1.93516 0.00001 -0.00013 -0.00001 -0.00014 1.93502 A48 1.94956 0.00000 0.00002 0.00000 0.00003 1.94958 A49 1.99283 0.00000 0.00002 -0.00000 0.00002 1.99285 A50 2.19237 -0.00000 0.00000 0.00000 0.00000 2.19237 A51 2.09791 0.00000 -0.00002 -0.00000 -0.00002 2.09789 A52 1.93210 0.00002 0.00005 0.00000 0.00005 1.93215 A53 2.09985 0.00000 0.00006 -0.00000 0.00005 2.09990 A54 2.25123 -0.00002 -0.00011 0.00000 -0.00011 2.25113 A55 1.99651 -0.00001 -0.00003 0.00000 -0.00003 1.99649 A56 2.07830 0.00002 0.00007 0.00000 0.00007 2.07837 A57 2.20835 -0.00001 -0.00004 -0.00000 -0.00004 2.20831 A58 2.11659 -0.00000 0.00001 -0.00000 0.00000 2.11659 A59 2.08748 0.00000 -0.00001 0.00000 -0.00001 2.08747 A60 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A61 2.10663 -0.00000 -0.00001 0.00000 -0.00001 2.10662 A62 2.10128 0.00000 0.00002 0.00000 0.00002 2.10130 A63 2.07527 0.00000 -0.00001 -0.00000 -0.00001 2.07525 A64 2.08713 -0.00001 -0.00003 -0.00000 -0.00003 2.08710 A65 2.10226 -0.00000 -0.00002 0.00000 -0.00001 2.10225 A66 2.09379 0.00001 0.00004 -0.00000 0.00004 2.09383 A67 2.09998 0.00001 0.00005 0.00000 0.00005 2.10003 A68 2.09089 0.00000 0.00001 -0.00000 0.00000 2.09089 A69 2.09232 -0.00001 -0.00005 0.00000 -0.00005 2.09226 A70 2.08734 -0.00001 -0.00005 0.00000 -0.00005 2.08729 A71 2.09334 0.00001 0.00004 0.00000 0.00004 2.09338 A72 2.10250 0.00000 0.00001 -0.00000 0.00001 2.10251 A73 2.10617 0.00001 0.00003 -0.00000 0.00003 2.10620 A74 2.07832 0.00000 0.00003 0.00000 0.00003 2.07835 A75 2.09870 -0.00001 -0.00006 0.00000 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0.00001 -0.00159 0.06118 D54 3.06719 -0.00000 -0.00119 0.00002 -0.00117 3.06603 D55 -2.48388 -0.00001 -0.00129 -0.00001 -0.00130 -2.48518 D56 0.52054 -0.00001 -0.00088 0.00000 -0.00087 0.51967 D57 1.23012 -0.00000 -0.00179 -0.00000 -0.00179 1.22832 D58 -2.04865 -0.00000 -0.00138 0.00001 -0.00137 -2.05002 D59 -0.20645 -0.00000 -0.00034 0.00000 -0.00034 -0.20679 D60 -2.55834 -0.00000 -0.00035 0.00001 -0.00034 -2.55868 D61 2.32175 -0.00001 0.00014 -0.00001 0.00013 2.32188 D62 -0.03014 -0.00001 0.00013 -0.00000 0.00013 -0.03001 D63 3.13408 -0.00000 -0.00019 0.00000 -0.00019 3.13389 D64 -0.20985 -0.00000 -0.00026 -0.00000 -0.00027 -0.21011 D65 -0.02301 0.00000 0.00010 -0.00001 0.00009 -0.02292 D66 2.91625 0.00000 0.00002 -0.00001 0.00001 2.91626 D67 -2.83389 -0.00000 -0.00013 -0.00000 -0.00013 -2.83402 D68 0.50753 0.00000 -0.00013 -0.00002 -0.00015 0.50739 D69 0.50590 -0.00000 -0.00005 0.00000 -0.00004 0.50585 D70 -2.43587 0.00000 -0.00004 -0.00002 -0.00006 -2.43592 D71 -0.26997 -0.00000 -0.00015 0.00000 -0.00015 -0.27011 D72 2.65678 -0.00001 -0.00014 0.00002 -0.00011 2.65667 D73 2.74628 0.00001 0.00106 0.00001 0.00107 2.74735 D74 -0.25259 0.00001 0.00064 -0.00000 0.00063 -0.25196 D75 -0.11037 -0.00000 -0.00144 0.00001 -0.00143 -0.11181 D76 3.01760 0.00000 -0.00107 -0.00002 -0.00108 3.01652 D77 1.20909 -0.00001 -0.00127 0.00001 -0.00127 1.20783 D78 -1.94611 -0.00000 -0.00089 -0.00002 -0.00091 -1.94703 D79 -2.72790 -0.00001 -0.00132 -0.00000 -0.00133 -2.72922 D80 0.40008 -0.00000 -0.00095 -0.00003 -0.00097 0.39910 D81 0.00802 -0.00000 -0.00003 0.00001 -0.00002 0.00799 D82 -3.13935 -0.00000 -0.00000 0.00002 0.00002 -3.13933 D83 -3.13297 0.00000 -0.00008 -0.00001 -0.00008 -3.13305 D84 0.00285 0.00000 -0.00004 0.00001 -0.00004 0.00281 D85 -3.06344 -0.00000 -0.00106 -0.00003 -0.00108 -3.06452 D86 0.07947 -0.00000 -0.00102 -0.00004 -0.00106 0.07841 D87 0.08417 -0.00000 -0.00109 -0.00004 -0.00113 0.08304 D88 -3.05611 -0.00000 -0.00105 -0.00005 -0.00110 -3.05722 D89 -3.13562 -0.00000 -0.00004 -0.00002 -0.00006 -3.13568 D90 0.01135 -0.00000 -0.00010 -0.00002 -0.00011 0.01123 D91 0.00467 -0.00000 -0.00008 -0.00001 -0.00009 0.00458 D92 -3.13155 -0.00000 -0.00013 -0.00001 -0.00014 -3.13169 D93 3.13668 0.00000 0.00004 0.00002 0.00005 3.13673 D94 -0.00386 0.00000 0.00007 0.00001 0.00007 -0.00379 D95 -0.00363 0.00000 0.00007 0.00000 0.00007 -0.00356 D96 3.13901 0.00000 0.00010 -0.00000 0.00010 3.13911 D97 -0.00238 0.00000 0.00005 0.00000 0.00005 -0.00233 D98 -3.14135 -0.00000 -0.00003 0.00000 -0.00003 -3.14138 D99 3.13391 0.00000 0.00010 0.00000 0.00010 3.13402 D100 -0.00506 -0.00000 0.00002 0.00000 0.00003 -0.00503 D101 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D102 -3.14108 -0.00000 -0.00002 0.00001 -0.00001 -3.14108 D103 3.13800 0.00000 0.00007 0.00000 0.00007 3.13807 D104 -0.00209 0.00000 0.00006 0.00001 0.00007 -0.00202 D105 0.00200 0.00000 -0.00000 -0.00000 -0.00001 0.00199 D106 -3.14070 -0.00000 -0.00004 0.00000 -0.00003 -3.14073 D107 -3.14109 0.00000 0.00001 -0.00001 -0.00000 -3.14110 D108 -0.00060 -0.00000 -0.00002 -0.00000 -0.00003 -0.00063 D109 0.00034 -0.00000 -0.00003 0.00000 -0.00003 0.00031 D110 3.14087 -0.00000 -0.00006 0.00001 -0.00005 3.14081 D111 -3.14015 0.00000 0.00000 -0.00001 -0.00000 -3.14015 D112 0.00039 -0.00000 -0.00003 0.00000 -0.00003 0.00036 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.009392 0.000006 NO RMS Displacement 0.001660 0.000004 NO Predicted change in Energy=-7.325432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649256 5.299987 7.297946 2 9 0 -1.111961 7.919195 3.843879 3 9 0 3.888112 9.620458 3.884621 4 8 0 3.115766 5.624273 4.903854 5 1 0 3.257057 5.387585 3.965568 6 7 0 5.254123 7.458796 0.949431 7 7 0 4.347771 6.054522 2.457114 8 7 0 4.950358 7.089297 3.081328 9 7 0 2.054743 7.542571 8.479398 10 7 0 -0.391122 9.414519 15.446023 11 6 0 4.553197 6.322018 1.180069 12 6 0 5.482261 7.915737 2.169091 13 6 0 4.939604 7.173780 4.533787 14 6 0 3.540199 6.926797 5.063318 15 6 0 2.419436 8.004987 4.927821 16 6 0 1.063705 7.508305 4.596272 17 6 0 0.116959 8.358602 4.155721 18 6 0 0.344952 9.789971 4.256594 19 6 0 1.632441 10.179376 4.202721 20 6 0 2.658143 9.344023 4.365651 21 6 0 3.076220 7.577502 6.296749 22 6 0 2.297348 6.917383 7.365209 23 6 0 1.011193 5.521791 8.873242 24 6 0 1.324738 6.764754 9.351558 25 6 0 0.953779 7.318421 10.667677 26 6 0 0.292088 6.537657 11.625066 27 6 0 -0.057001 7.071864 12.854993 28 6 0 0.257852 8.405307 13.143966 29 6 0 0.921714 9.195039 12.199051 30 6 0 1.265145 8.650088 10.970863 31 6 0 -0.101668 8.964271 14.419111 32 1 0 4.184370 5.675257 0.397231 33 1 0 6.010636 8.819187 2.437046 34 1 0 0.834893 6.457521 4.724257 35 1 0 -0.486919 10.425775 4.554564 36 1 0 3.703401 8.371715 6.689413 37 1 0 0.448231 4.732579 9.349559 38 1 0 0.049237 5.501696 11.415583 39 1 0 -0.568606 6.464167 13.592669 40 1 0 1.163201 10.226578 12.429614 41 1 0 1.778738 9.252312 10.231112 42 1 0 5.326262 8.148612 4.819814 43 1 0 5.585147 6.391725 4.942443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139567 0.000000 3 F 5.943883 5.281732 0.000000 4 O 2.826215 4.925839 4.195814 0.000000 5 H 3.701006 5.050957 4.280421 0.977940 0.000000 6 N 7.613092 7.008340 3.892828 4.855462 4.168365 7 N 5.593297 5.933700 3.868458 2.772993 1.977346 8 N 5.646128 6.166192 2.860144 2.972141 2.558313 9 N 2.566989 5.626535 5.365710 4.194062 5.144336 10 N 9.353270 11.720296 12.329650 11.738890 12.701427 11 C 6.848784 6.460717 4.317018 4.052115 3.211253 12 C 6.916591 6.803579 2.896624 4.281359 3.817121 13 C 4.688077 6.136209 2.741038 2.421633 2.518795 14 C 3.348991 4.910650 2.960774 1.379181 1.911649 15 C 3.678002 3.695004 2.419716 2.480574 2.911758 16 C 3.538160 2.338471 3.597905 2.802702 3.115451 17 C 4.645066 1.341852 3.985897 4.126634 4.327045 18 C 5.577722 2.406810 3.566663 5.044740 5.286403 19 C 5.778333 3.573363 2.345555 4.841570 5.065262 20 C 5.096120 4.063996 1.349307 3.786241 4.021463 21 C 2.868048 4.865613 3.263618 2.399338 3.203568 22 C 1.743708 5.002677 4.685258 2.898311 3.849530 23 C 1.714023 5.962367 7.068386 4.493970 5.398813 24 C 2.543261 6.132272 6.679322 4.928544 5.885520 25 C 3.989092 7.154889 7.740772 6.384824 7.345168 26 C 4.700819 8.026635 9.074665 7.347252 8.293469 27 C 6.077140 9.112140 10.125554 8.682314 9.635438 28 C 6.764242 9.412986 10.019524 9.154303 10.116564 29 C 6.302506 8.693245 8.838001 8.413331 9.367005 30 C 4.986084 7.548426 7.618163 7.027727 7.980338 31 C 8.197786 10.674662 11.283812 10.585253 11.547740 32 H 7.361216 6.705651 5.273923 4.631864 3.698065 33 H 7.418541 7.315774 2.691211 4.967181 4.657732 34 H 2.937167 2.588783 4.475635 2.434941 2.754496 35 H 6.193795 2.679309 4.498695 6.012966 6.304572 36 H 3.745042 5.611555 3.075766 3.328959 4.064922 37 H 2.444080 6.549903 8.098746 5.260717 6.107855 38 H 4.422181 8.032645 9.403009 7.198697 8.112082 39 H 6.774789 9.871740 11.138704 9.474994 10.415172 40 H 7.130327 9.176885 8.989407 9.034975 9.971969 41 H 4.923526 7.136532 6.697981 6.582552 7.508568 42 H 5.270311 6.515811 2.260352 3.356433 3.554520 43 H 4.715032 6.956383 3.797847 2.586178 2.717092 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184901 1.350375 0.000000 9 N 8.181899 6.613636 6.142410 0.000000 10 N 15.679440 14.228789 13.668348 7.617106 0.000000 11 C 1.355269 1.320832 2.088358 7.811033 15.411920 12 C 1.322276 2.198668 1.340933 7.190766 14.595201 13 C 3.609400 2.432196 1.454954 4.901661 12.349673 14 C 4.488277 2.864496 2.437875 3.775627 11.377372 15 C 4.915421 3.691502 3.263983 3.600074 10.978096 16 C 5.555314 4.180260 4.192457 4.007742 11.111582 17 C 6.122125 5.108212 5.111478 4.807816 11.350947 18 C 6.361735 5.763183 5.466686 5.079987 11.219896 19 C 5.576920 5.237803 4.670619 5.041929 11.449526 20 C 4.686550 4.161511 3.462300 4.531251 11.492503 21 C 5.775047 4.321934 3.753620 2.410102 9.955214 22 C 7.085044 5.388707 5.041790 1.300437 8.874858 23 C 9.194630 7.251431 7.177768 2.308173 7.766677 24 C 9.301479 7.561516 7.250257 1.377886 6.863522 25 C 10.628122 8.973850 8.577752 2.459864 5.388411 26 C 11.808450 10.036600 9.746755 3.743265 4.831440 27 C 13.042246 11.338117 10.981733 4.881276 3.509003 28 C 13.212316 11.681714 11.180705 5.072605 2.595985 29 C 12.179420 10.793798 10.188081 4.224952 3.509207 30 C 10.851738 9.419314 8.846559 2.838565 4.832663 31 C 14.573374 13.090207 12.553239 6.477000 1.158039 32 H 2.151814 2.100871 3.128997 8.564088 16.167354 33 H 2.153131 3.226282 2.128805 7.334089 14.511044 34 H 5.897580 4.200316 4.476092 4.094686 11.189424 35 H 7.399967 6.846998 6.547250 5.493381 10.938725 36 H 6.015443 4.867952 4.027129 2.570915 9.722694 37 H 10.054402 8.028682 8.069323 3.351733 7.732525 38 H 11.851643 9.951743 9.798024 4.099806 5.634585 39 H 13.955104 12.179457 11.888567 5.847260 3.488696 40 H 12.497635 11.269352 10.562932 4.858286 3.489137 41 H 10.071972 8.789815 8.115246 2.463310 5.650654 42 H 3.932037 3.305300 2.070214 4.945976 12.132902 43 H 4.146368 2.796724 2.086459 5.128182 12.457057 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481700 2.537078 0.000000 14 C 4.058515 3.623004 1.516488 0.000000 15 C 4.629359 4.123039 2.682800 1.561078 0.000000 16 C 5.025363 5.057751 3.890810 2.586370 1.481427 17 C 5.716852 5.738405 4.980427 3.819997 2.454096 18 C 6.261073 5.853407 5.294537 4.365567 2.817836 19 C 5.704949 4.907222 4.481132 3.867743 2.423447 20 C 4.782433 3.852339 3.153298 2.666035 1.471745 21 C 5.471574 4.789676 2.596772 1.469709 1.577363 22 C 6.610542 6.175760 3.881263 2.616002 2.671825 23 C 8.507118 8.406370 6.082133 4.783872 4.869883 24 C 8.797283 8.378400 6.037009 4.829444 4.722922 25 C 10.196241 9.648311 7.316579 6.184802 5.963680 26 C 11.282797 10.874395 8.502370 7.331998 7.178563 27 C 12.574580 12.065822 9.706643 8.583187 8.357244 28 C 12.881184 12.164785 9.877785 8.846279 8.505159 29 C 11.952401 11.092128 8.887362 7.932217 7.518656 30 C 10.587296 9.787468 7.557584 6.560845 6.186024 31 C 14.280109 13.503432 11.240103 10.244284 9.867156 32 H 1.080355 3.137476 4.463972 4.873774 5.391556 33 H 3.152772 1.080372 2.872420 4.072039 4.445627 34 H 5.138619 5.500299 4.171086 2.766562 2.224155 35 H 7.323305 6.900860 6.326378 5.359045 3.800847 36 H 5.939384 4.879095 2.758617 2.181423 2.210489 37 H 9.279958 9.329151 7.023072 5.722474 5.843463 38 H 11.212686 10.992860 8.606432 7.387084 7.346793 39 H 13.428541 13.008389 10.625783 9.478720 9.294198 40 H 12.381031 11.369811 9.269567 8.414332 7.924045 41 H 9.909875 8.972107 6.838924 5.934380 5.485546 42 H 4.145095 2.665502 1.087020 2.177647 2.912375 43 H 3.901953 3.166178 1.093314 2.117245 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452919 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442392 2.733632 2.358308 1.332826 0.000000 21 C 2.635646 3.735150 4.064121 3.638571 2.650382 22 C 3.088377 4.139084 4.661233 4.591734 3.875061 23 C 4.716085 5.576930 6.322553 6.625165 6.135167 24 C 4.820140 5.567387 6.005878 6.185858 5.769737 25 C 6.075368 6.647392 6.897914 7.102204 6.835456 26 C 7.137331 7.690099 8.054484 8.375552 8.134680 27 C 8.345833 8.795640 9.026746 9.347334 9.198024 28 C 8.632327 8.989470 8.995013 9.218605 9.148847 29 C 7.788933 8.126648 7.985563 8.087976 8.024933 30 C 6.479170 6.917330 6.872226 6.948480 6.786075 31 C 9.998304 10.283569 10.205782 10.433515 10.432298 32 H 5.543515 6.153895 6.823979 6.425043 5.615831 33 H 5.554529 6.156412 6.029358 4.912872 3.903098 34 H 1.082996 2.110159 3.400584 3.841911 3.432889 35 H 3.304211 2.190193 1.088596 2.162450 3.331260 36 H 3.477745 4.391165 4.382834 3.706770 2.727236 37 H 5.538699 6.343006 7.178173 7.586823 7.140620 38 H 7.180434 7.802057 8.350322 8.741431 8.442240 39 H 9.202707 9.649604 9.952781 10.335304 10.190356 40 H 8.292174 8.546418 8.225473 8.240400 8.248713 41 H 5.941738 6.361651 6.167632 6.101012 5.931729 42 H 4.316174 5.255659 5.274915 4.260178 2.958738 43 H 4.670121 5.864182 6.283162 5.524253 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889550 2.424054 0.000000 24 C 3.613877 2.216946 1.368230 0.000000 25 C 4.865891 3.587800 2.539917 1.475238 0.000000 26 C 6.101117 4.723521 3.020205 2.507345 1.401435 27 C 7.285830 5.975329 4.404329 3.778568 2.422152 28 C 7.450694 6.306147 5.207809 4.267554 2.792426 29 C 6.488104 5.517800 4.955984 3.765227 2.422361 30 C 5.126185 4.131398 3.775017 2.485998 1.400788 31 C 8.831470 7.726744 6.621616 5.705489 4.230372 32 H 6.296892 7.325055 9.051815 9.462794 10.891224 33 H 5.004986 6.456946 8.791579 8.601675 9.775858 34 H 2.958148 3.053666 4.256847 4.663288 6.006624 35 H 4.883014 5.287786 6.704057 6.300502 7.007241 36 H 1.085502 2.132784 4.487668 3.915020 4.949388 37 H 4.931486 3.482850 1.080120 2.213143 2.946115 38 H 6.298735 4.843935 2.718320 2.735401 2.162880 39 H 8.231326 6.870252 5.065258 4.654259 3.406315 40 H 6.949048 6.155100 5.899654 4.635164 3.406707 41 H 4.468519 3.732861 4.043480 2.677252 2.147343 42 H 2.751398 4.143583 6.476904 6.201932 7.348832 43 H 3.087868 4.117734 6.093358 6.142519 7.422038 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790622 2.428172 1.399019 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914608 13.233880 13.614329 12.740359 11.365438 33 H 11.060149 12.182076 12.161577 11.015223 9.765977 34 H 6.922588 8.202546 8.661313 7.960785 6.634196 35 H 8.106560 8.962739 8.855214 7.870016 6.884162 36 H 6.273875 7.337889 7.316706 6.226698 4.934916 37 H 2.908715 4.244477 5.284194 5.315764 4.317737 38 H 1.084471 2.132749 3.385526 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408943 3.874889 40 H 3.874825 3.409114 2.155686 1.084226 2.150271 41 H 3.394494 3.874151 3.393409 2.147220 1.083366 42 H 8.616817 9.731547 9.749163 8.657263 7.387797 43 H 8.526150 9.741914 9.984967 9.069980 7.752707 31 32 33 34 35 31 C 0.000000 32 H 15.026671 0.000000 33 H 13.451810 4.168979 0.000000 34 H 10.057392 5.527574 6.131648 0.000000 35 H 9.979665 7.853137 7.020201 4.186051 0.000000 36 H 8.635850 6.862490 4.858620 3.969170 5.131815 37 H 6.626460 9.746360 9.768497 4.951601 7.501931 38 H 4.586216 11.770027 11.276443 6.804756 8.462128 39 H 2.674240 14.047517 13.163604 8.978785 9.868554 40 H 2.674212 13.214394 11.195079 8.584061 8.048540 41 H 4.599807 10.737206 8.879416 6.247172 6.223618 42 H 11.057768 5.194289 2.568194 4.800136 6.248912 43 H 11.347471 4.809829 3.514346 4.755717 7.300274 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627716 2.240356 0.000000 39 H 8.339289 4.694288 2.459224 0.000000 40 H 6.545460 6.338923 4.959202 4.302045 0.000000 41 H 4.125944 4.793263 4.296658 4.958210 2.482235 42 H 2.485730 7.482182 8.851968 10.702795 8.919533 43 H 3.242412 6.968740 8.563878 10.616042 9.503549 41 42 43 41 H 0.000000 42 H 6.563934 0.000000 43 H 7.116301 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278190 0.0637802 0.0619109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4416437431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000882 -0.000539 0.000269 Rot= 1.000000 0.000008 -0.000007 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2092 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2470 2412. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000000233 -0.000000883 2 9 0.000000087 0.000001422 -0.000000124 3 9 -0.000000104 0.000001081 0.000001148 4 8 0.000000221 0.000001262 -0.000000564 5 1 0.000000250 0.000000954 -0.000001344 6 7 0.000000411 0.000002533 0.000000745 7 7 0.000000482 0.000001685 -0.000000219 8 7 0.000000260 0.000001855 -0.000000317 9 7 -0.000000271 -0.000000785 -0.000000259 10 7 -0.000000626 -0.000003901 0.000000423 11 6 0.000000269 0.000002658 -0.000000428 12 6 0.000000498 0.000001695 0.000000500 13 6 -0.000000003 0.000001125 -0.000000139 14 6 -0.000000185 0.000000022 -0.000000441 15 6 0.000000490 0.000002020 0.000000123 16 6 -0.000000087 0.000000864 -0.000000159 17 6 0.000000551 0.000000987 0.000000390 18 6 0.000000415 0.000001077 0.000000473 19 6 0.000000568 0.000000976 0.000001213 20 6 0.000000265 0.000001034 0.000000832 21 6 0.000000165 0.000000513 0.000000252 22 6 0.000000068 -0.000000309 -0.000000415 23 6 -0.000000444 -0.000000713 -0.000000701 24 6 -0.000000199 -0.000001406 -0.000000433 25 6 -0.000000237 -0.000001569 -0.000000192 26 6 -0.000000303 -0.000001969 -0.000000516 27 6 -0.000000562 -0.000002014 -0.000000549 28 6 -0.000000406 -0.000003078 0.000000232 29 6 -0.000000385 -0.000002495 0.000000791 30 6 -0.000000475 -0.000001837 0.000000388 31 6 -0.000000464 -0.000002708 0.000000582 32 1 0.000000437 0.000002769 -0.000000820 33 1 0.000000247 0.000001831 0.000000663 34 1 0.000000108 0.000000980 -0.000000644 35 1 0.000000087 0.000001254 0.000001132 36 1 0.000000027 0.000000013 0.000000505 37 1 -0.000000347 -0.000001071 -0.000001354 38 1 -0.000000308 -0.000001966 -0.000001204 39 1 -0.000000516 -0.000002802 -0.000000636 40 1 -0.000000392 -0.000002422 0.000001112 41 1 -0.000000083 -0.000001378 0.000000554 42 1 0.000000128 0.000000976 0.000000498 43 1 0.000000290 0.000000601 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000141 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 164 166 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 234 235 236 237 238 DE= -7.27D-08 DEPred=-7.33D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 6.09D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00019 0.00186 0.00236 0.00272 0.00671 Eigenvalues --- 0.00882 0.01106 0.01402 0.01636 0.01684 Eigenvalues --- 0.01740 0.01822 0.01846 0.01945 0.02005 Eigenvalues --- 0.02074 0.02098 0.02121 0.02150 0.02159 Eigenvalues --- 0.02188 0.02203 0.02259 0.02294 0.02355 Eigenvalues --- 0.02460 0.02546 0.02669 0.02945 0.03179 Eigenvalues --- 0.03422 0.03531 0.03806 0.04622 0.05379 Eigenvalues --- 0.05498 0.05660 0.06242 0.06495 0.07046 Eigenvalues --- 0.07164 0.07577 0.08717 0.09818 0.11099 Eigenvalues --- 0.11815 0.12787 0.13742 0.14277 0.14583 Eigenvalues --- 0.15029 0.15322 0.15721 0.15908 0.15976 Eigenvalues --- 0.16037 0.17090 0.17676 0.18473 0.20681 Eigenvalues --- 0.21046 0.21646 0.22193 0.22504 0.22548 Eigenvalues --- 0.23451 0.23694 0.23863 0.24279 0.24449 Eigenvalues --- 0.24851 0.26317 0.27692 0.27847 0.28201 Eigenvalues --- 0.28695 0.29749 0.30386 0.31384 0.31755 Eigenvalues --- 0.32376 0.33169 0.33892 0.34354 0.34636 Eigenvalues --- 0.34833 0.35098 0.35285 0.35406 0.35410 Eigenvalues --- 0.35505 0.35540 0.35849 0.35890 0.36109 Eigenvalues --- 0.36206 0.37164 0.38313 0.39773 0.41805 Eigenvalues --- 0.42623 0.43606 0.45241 0.45753 0.45907 Eigenvalues --- 0.46306 0.47280 0.48429 0.48558 0.49744 Eigenvalues --- 0.49933 0.50957 0.51512 0.52247 0.52649 Eigenvalues --- 0.53111 0.55777 0.56194 0.59679 0.60655 Eigenvalues --- 0.62436 0.67873 1.29128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.87523366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37474 -0.03424 -0.34050 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009642 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 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 -0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 -0.00000 0.00001 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 -0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 0.00001 -0.00000 0.00001 2.95001 R22 2.77735 0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98078 0.00000 -0.00001 0.00001 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 0.00000 0.00000 -0.00000 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 0.00000 0.00000 -0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 0.00000 0.00000 -0.00000 0.00000 2.71733 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 -0.00000 -0.00000 -0.00000 2.15963 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 -0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 -0.00000 0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A21 1.97950 0.00000 0.00000 -0.00000 0.00000 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03185 -0.00000 0.00000 -0.00001 -0.00001 2.03184 A27 2.14731 -0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 -0.00000 0.00000 0.00000 1.94764 A29 2.07650 -0.00000 0.00000 -0.00000 0.00000 2.07650 A30 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A31 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 0.00000 2.08542 A33 2.09759 0.00000 -0.00000 0.00000 -0.00000 2.09759 A34 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A35 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 -0.00000 0.00000 2.08177 A37 2.01782 0.00000 0.00000 0.00000 0.00000 2.01782 A38 2.06518 0.00000 -0.00000 -0.00000 -0.00000 2.06518 A39 2.18079 -0.00000 -0.00000 -0.00000 -0.00000 2.18079 A40 2.15296 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0.00000 0.00000 -0.00063 D109 0.00031 -0.00000 0.00000 -0.00001 -0.00000 0.00030 D110 3.14081 -0.00000 -0.00001 0.00000 -0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00001 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000550 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-3.118242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649291 5.299976 7.297962 2 9 0 -1.111967 7.919097 3.843863 3 9 0 3.888071 9.620473 3.884624 4 8 0 3.115800 5.624275 4.903863 5 1 0 3.257104 5.387581 3.965579 6 7 0 5.254097 7.458834 0.949431 7 7 0 4.347806 6.054531 2.457122 8 7 0 4.950360 7.089328 3.081331 9 7 0 2.054741 7.542573 8.479400 10 7 0 -0.391094 9.414528 15.446030 11 6 0 4.553212 6.322032 1.180076 12 6 0 5.482227 7.915785 2.169088 13 6 0 4.939607 7.173816 4.533789 14 6 0 3.540208 6.926807 5.063322 15 6 0 2.419423 8.004978 4.927822 16 6 0 1.063704 7.508263 4.596274 17 6 0 0.116942 8.358535 4.155706 18 6 0 0.344904 9.789909 4.256561 19 6 0 1.632385 10.179342 4.202695 20 6 0 2.658104 9.344013 4.365643 21 6 0 3.076218 7.577510 6.296750 22 6 0 2.297358 6.917383 7.365214 23 6 0 1.011221 5.521780 8.873255 24 6 0 1.324744 6.764752 9.351563 25 6 0 0.953782 7.318424 10.667680 26 6 0 0.291935 6.537716 11.625006 27 6 0 -0.057148 7.071926 12.854933 28 6 0 0.257869 8.405316 13.143970 29 6 0 0.921882 9.194994 12.199117 30 6 0 1.265303 8.650041 10.970926 31 6 0 -0.101645 8.964283 14.419116 32 1 0 4.184403 5.675258 0.397241 33 1 0 6.010570 8.819256 2.437036 34 1 0 0.834913 6.457476 4.724270 35 1 0 -0.486984 10.425699 4.554513 36 1 0 3.703385 8.371735 6.689410 37 1 0 0.448283 4.732556 9.349579 38 1 0 0.048945 5.501798 11.415469 39 1 0 -0.568875 6.464272 13.592560 40 1 0 1.163491 10.226493 12.429728 41 1 0 1.779012 9.252224 10.231223 42 1 0 5.326244 8.148657 4.819812 43 1 0 5.585167 6.391776 4.942446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139566 0.000000 3 F 5.943880 5.281734 0.000000 4 O 2.826222 4.925832 4.195814 0.000000 5 H 3.701016 5.050957 4.280426 0.977941 0.000000 6 N 7.613091 7.008306 3.892823 4.855457 4.168360 7 N 5.593306 5.933698 3.868470 2.772995 1.977345 8 N 5.646133 6.166180 2.860145 2.972140 2.558311 9 N 2.566988 5.626545 5.365700 4.194065 5.144341 10 N 9.353273 11.720336 12.329631 11.738893 12.701434 11 C 6.848788 6.460699 4.317025 4.052112 3.211250 12 C 6.916589 6.803549 2.896611 4.281354 3.817115 13 C 4.688082 6.136203 2.741035 2.421633 2.518792 14 C 3.348994 4.910646 2.960773 1.379180 1.911650 15 C 3.678002 3.695004 2.419714 2.480577 2.911768 16 C 3.538158 2.338471 3.597906 2.802699 3.115458 17 C 4.645067 1.341852 3.985899 4.126629 4.327047 18 C 5.577728 2.406809 3.566663 5.044738 5.286405 19 C 5.778337 3.573365 2.345554 4.841570 5.065266 20 C 5.096120 4.063997 1.349307 3.786241 4.021469 21 C 2.868049 4.865617 3.263612 2.399339 3.203571 22 C 1.743708 5.002683 4.685251 2.898314 3.849536 23 C 1.714024 5.962369 7.068380 4.493977 5.398823 24 C 2.543260 6.132278 6.679312 4.928550 5.885528 25 C 3.989092 7.154901 7.740758 6.384829 7.345175 26 C 4.700821 8.026540 9.074641 7.347268 8.293483 27 C 6.077143 9.112066 10.125527 8.682327 9.635450 28 C 6.764244 9.413016 10.019505 9.154307 10.116571 29 C 6.302508 8.693372 8.837992 8.413325 9.367006 30 C 4.986085 7.548558 7.618158 7.027721 7.980339 31 C 8.197790 10.674697 11.283792 10.585256 11.547746 32 H 7.361222 6.705635 5.273933 4.631863 3.698064 33 H 7.418537 7.315735 2.691182 4.967176 4.657726 34 H 2.937160 2.588782 4.475637 2.434938 2.754505 35 H 6.193805 2.679307 4.498694 6.012968 6.304576 36 H 3.745042 5.611562 3.075757 3.328959 4.064923 37 H 2.444078 6.549911 8.098742 5.260722 6.107863 38 H 4.422183 8.032452 9.402979 7.198723 8.112101 39 H 6.774792 9.871604 11.138672 9.475013 10.415188 40 H 7.130329 9.177084 8.989405 9.034964 9.971966 41 H 4.923526 7.136761 6.697989 6.582536 7.508563 42 H 5.270313 6.515806 2.260345 3.356432 3.554518 43 H 4.715040 6.956378 3.797843 2.586179 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613641 6.142409 0.000000 10 N 15.679424 14.228791 13.668339 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411916 12 C 1.322275 2.198668 1.340933 7.190757 14.595182 13 C 3.609399 2.432195 1.454953 4.901661 12.349663 14 C 4.488271 2.864500 2.437875 3.775628 11.377368 15 C 4.915410 3.691513 3.263984 3.600071 10.978093 16 C 5.555296 4.180268 4.192452 4.007742 11.111593 17 C 6.122094 5.108212 5.111467 4.807825 11.350975 18 C 6.361698 5.763181 5.466675 5.080003 11.219930 19 C 5.576889 5.237806 4.670610 5.041938 11.449542 20 C 4.686533 4.161519 3.462297 4.531250 11.492500 21 C 5.775039 4.321938 3.753619 2.410102 9.955210 22 C 7.085038 5.388712 5.041790 1.300437 8.874857 23 C 9.194627 7.251440 7.177772 2.308173 7.766682 24 C 9.301473 7.561523 7.250259 1.377886 6.863523 25 C 10.628113 8.973855 8.577751 2.459862 5.388412 26 C 11.808447 10.036615 9.746773 3.743269 4.831439 27 C 13.042240 11.338130 10.981746 4.881278 3.509001 28 C 13.212302 11.681717 11.180699 5.072603 2.595985 29 C 12.179400 10.793791 10.188056 4.224945 3.509209 30 C 10.851720 9.419308 8.846535 2.838556 4.832665 31 C 14.573359 13.090209 12.553230 6.476997 1.158039 32 H 2.151814 2.100871 3.128997 8.564089 16.167355 33 H 2.153130 3.226282 2.128805 7.334075 14.511016 34 H 5.897569 4.200326 4.476091 4.094681 11.189433 35 H 7.399927 6.846996 6.547240 5.493406 10.938776 36 H 6.015435 4.867954 4.027127 2.570914 9.722684 37 H 10.054399 8.028690 8.069325 3.351734 7.732538 38 H 11.851648 9.951768 9.798060 4.099815 5.634582 39 H 13.955102 12.179475 11.888591 5.847265 3.488692 40 H 12.497609 11.269339 10.562893 4.858276 3.489140 41 H 10.071948 8.789800 8.115203 2.463294 5.650657 42 H 3.932037 3.305300 2.070213 4.945974 12.132885 43 H 4.146371 2.796718 2.086459 5.128185 12.457047 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622998 1.516489 0.000000 15 C 4.629359 4.123026 2.682801 1.561081 0.000000 16 C 5.025358 5.057733 3.890808 2.586368 1.481427 17 C 5.716836 5.738377 4.980422 3.819995 2.454095 18 C 6.261053 5.853373 5.294535 4.365569 2.817836 19 C 5.704936 4.907192 4.481130 3.867746 2.423448 20 C 4.782431 3.852319 3.153298 2.666037 1.471744 21 C 5.471572 4.789667 2.596772 1.469709 1.577363 22 C 6.610542 6.175754 3.881264 2.616003 2.671824 23 C 8.507122 8.406368 6.082139 4.783875 4.869881 24 C 8.797284 8.378394 6.037012 4.829446 4.722919 25 C 10.196241 9.648301 7.316579 6.184802 5.963675 26 C 11.282800 10.874401 8.502402 7.332009 7.178533 27 C 12.574580 12.065822 9.706667 8.583194 8.357217 28 C 12.881181 12.164769 9.877778 8.846277 8.505156 29 C 11.952395 11.092097 8.887324 7.932204 7.518676 30 C 10.587291 9.787438 7.557545 6.560832 6.186049 31 C 14.280104 13.503413 11.240093 10.244280 9.867153 32 H 1.080356 3.137475 4.463971 4.873775 5.391560 33 H 3.152771 1.080372 2.872422 4.072031 4.445605 34 H 5.138619 5.500286 4.171083 2.766559 2.224155 35 H 7.323284 6.900826 6.326378 5.359049 3.800849 36 H 5.939381 4.879086 2.758615 2.181423 2.210489 37 H 9.279960 9.329148 7.023075 5.722476 5.843464 38 H 11.212693 10.992882 8.606494 7.387106 7.346743 39 H 13.428543 13.008399 10.625825 9.478734 9.294158 40 H 12.381022 11.369767 9.269506 8.414312 7.924083 41 H 9.909867 8.972062 6.838852 5.934355 5.485600 42 H 4.145095 2.665501 1.087020 2.177646 2.912374 43 H 3.901952 3.166183 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635646 3.735155 4.064131 3.638579 2.650383 22 C 3.088377 4.139091 4.661246 4.591743 3.875062 23 C 4.716082 5.576933 6.322560 6.625169 6.135165 24 C 4.820137 5.567392 6.005890 6.185864 5.769734 25 C 6.075367 6.647400 6.897929 7.102210 6.835451 26 C 7.137272 7.690022 8.054412 8.375497 8.134643 27 C 8.345786 8.795580 9.026688 9.347288 9.197990 28 C 8.632334 8.989491 8.995039 9.218616 9.148842 29 C 7.788992 8.126749 7.985676 8.088048 8.024960 30 C 6.479236 6.917437 6.872346 6.948559 6.786108 31 C 9.998313 10.283594 10.205812 10.433528 10.432293 32 H 5.543514 6.153883 6.823962 6.425033 5.615832 33 H 5.554503 6.156374 6.029313 4.912829 3.903066 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304211 2.190192 1.088596 2.162451 3.331260 36 H 3.477746 4.391173 4.382850 3.706783 2.727239 37 H 5.538700 6.343014 7.178186 7.586831 7.140621 38 H 7.180324 7.801906 8.350178 8.741328 8.442179 39 H 9.202630 9.649497 9.952675 10.335225 10.190304 40 H 8.292270 8.546577 8.225653 8.240520 8.248764 41 H 5.941861 6.361844 6.167849 6.101164 5.931800 42 H 4.316170 5.255656 5.274914 4.260177 2.958736 43 H 4.670119 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539919 1.475238 0.000000 26 C 6.101124 4.723525 3.020204 2.507346 1.401435 27 C 7.285833 5.975332 4.404330 3.778569 2.422152 28 C 7.450690 6.306147 5.207814 4.267555 2.792427 29 C 6.488093 5.517795 4.955990 3.765227 2.422361 30 C 5.126174 4.131392 3.775023 2.485998 1.400788 31 C 8.831465 7.726742 6.621621 5.705490 4.230373 32 H 6.296892 7.325057 9.051821 9.462797 10.891226 33 H 5.004973 6.456935 8.791573 8.601664 9.775842 34 H 2.958144 3.053661 4.256840 4.663282 6.006620 35 H 4.883030 5.287805 6.704071 6.300522 7.007266 36 H 1.085502 2.132783 4.487669 3.915020 4.949385 37 H 4.931487 3.482851 1.080120 2.213145 2.946122 38 H 6.298749 4.843945 2.718313 2.735402 2.162880 39 H 8.231333 6.870257 5.065257 4.654260 3.406316 40 H 6.949032 6.155093 5.899661 4.635165 3.406708 41 H 4.468499 3.732850 4.043487 2.677252 2.147343 42 H 2.751396 4.143581 6.476906 6.201932 7.348828 43 H 3.087869 4.117737 6.093369 6.142526 7.422042 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914606 13.233878 13.614331 12.740363 11.365443 33 H 11.060154 12.182075 12.161553 11.015178 9.765934 34 H 6.922530 8.202500 8.661318 7.960836 6.634252 35 H 8.106479 8.962675 8.855254 7.870165 6.884318 36 H 6.273892 7.337901 7.316697 6.226667 4.934884 37 H 2.908714 4.244481 5.284206 5.315780 4.317752 38 H 1.084470 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393410 2.147220 1.083366 42 H 8.616848 9.731569 9.749150 8.657215 7.387749 43 H 8.526208 9.741960 9.984962 9.069925 7.752649 31 32 33 34 35 31 C 0.000000 32 H 15.026672 0.000000 33 H 13.451782 4.168978 0.000000 34 H 10.057399 5.527578 6.131628 0.000000 35 H 9.979710 7.853118 7.020155 4.186051 0.000000 36 H 8.635840 6.862489 4.858607 3.969168 5.131836 37 H 6.626473 9.746365 9.768490 4.951598 7.501951 38 H 4.586216 11.770023 11.276469 6.804647 8.461959 39 H 2.674239 14.047514 13.163615 8.978711 9.868430 40 H 2.674211 13.214401 11.195016 8.584145 8.048774 41 H 4.599808 10.737215 8.879352 6.247277 6.223890 42 H 11.057752 5.194289 2.568195 4.800133 6.248914 43 H 11.347462 4.809826 3.514357 4.755716 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.627753 2.240336 0.000000 39 H 8.339311 4.694288 2.459224 0.000000 40 H 6.545414 6.338942 4.959201 4.302043 0.000000 41 H 4.125883 4.793280 4.296658 4.958209 2.482235 42 H 2.485726 7.482182 8.852031 10.702836 8.919459 43 H 3.242410 6.968745 8.563985 10.616118 9.503456 41 42 43 41 H 0.000000 42 H 6.563847 0.000000 43 H 7.116189 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278184 0.0637801 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4416767389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000115 -0.000086 0.000057 Rot= 1.000000 0.000002 -0.000001 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1041 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2415 1958. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000055 -0.000001073 2 9 0.000000194 0.000001394 -0.000000128 3 9 0.000000235 0.000001244 0.000001049 4 8 0.000000132 0.000000913 -0.000000939 5 1 0.000000116 0.000001285 -0.000000801 6 7 0.000000397 0.000002482 0.000000303 7 7 0.000000220 0.000001841 -0.000000513 8 7 0.000000221 0.000001632 -0.000000007 9 7 -0.000000066 -0.000000724 -0.000000185 10 7 -0.000000661 -0.000003609 0.000000623 11 6 0.000000378 0.000002316 -0.000000403 12 6 0.000000480 0.000002100 0.000000401 13 6 0.000000205 0.000000975 0.000000105 14 6 0.000000027 0.000000704 -0.000000134 15 6 0.000000246 0.000000895 0.000000054 16 6 0.000000160 0.000001051 -0.000000097 17 6 0.000000338 0.000001178 0.000000221 18 6 0.000000275 0.000001177 0.000000918 19 6 0.000000223 0.000001350 0.000001020 20 6 0.000000267 0.000000884 0.000000815 21 6 0.000000088 0.000000248 0.000000136 22 6 -0.000000021 -0.000000217 -0.000000286 23 6 -0.000000195 -0.000000904 -0.000001057 24 6 -0.000000230 -0.000001018 -0.000000371 25 6 -0.000000291 -0.000001599 -0.000000188 26 6 -0.000000418 -0.000002027 -0.000000511 27 6 -0.000000442 -0.000002518 -0.000000399 28 6 -0.000000492 -0.000002648 0.000000179 29 6 -0.000000381 -0.000002264 0.000000599 30 6 -0.000000280 -0.000001659 0.000000426 31 6 -0.000000425 -0.000003261 0.000000369 32 1 0.000000461 0.000002772 -0.000000675 33 1 0.000000382 0.000001841 0.000000822 34 1 0.000000151 0.000001007 -0.000000591 35 1 0.000000250 0.000001107 0.000000996 36 1 -0.000000008 0.000000039 0.000000446 37 1 -0.000000271 -0.000001004 -0.000001369 38 1 -0.000000386 -0.000001902 -0.000001040 39 1 -0.000000524 -0.000002848 -0.000000700 40 1 -0.000000372 -0.000002371 0.000001050 41 1 -0.000000248 -0.000001444 0.000000717 42 1 0.000000191 0.000000866 0.000000488 43 1 0.000000113 0.000000771 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000048 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 234 235 236 237 239 DE= -3.55D-11 DEPred=-3.12D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00167 0.00250 0.00278 0.00671 Eigenvalues --- 0.00891 0.01060 0.01400 0.01598 0.01675 Eigenvalues --- 0.01716 0.01812 0.01829 0.01937 0.02013 Eigenvalues --- 0.02052 0.02091 0.02114 0.02140 0.02158 Eigenvalues --- 0.02184 0.02191 0.02222 0.02298 0.02308 Eigenvalues --- 0.02438 0.02478 0.02675 0.02862 0.03209 Eigenvalues --- 0.03422 0.03449 0.03748 0.04635 0.05199 Eigenvalues --- 0.05562 0.05664 0.06431 0.06745 0.06764 Eigenvalues --- 0.07181 0.07576 0.08699 0.09795 0.11070 Eigenvalues --- 0.11830 0.12836 0.13708 0.13953 0.14637 Eigenvalues --- 0.15013 0.15288 0.15706 0.15905 0.15978 Eigenvalues --- 0.16023 0.17244 0.17544 0.18387 0.20523 Eigenvalues --- 0.21016 0.21498 0.21986 0.22462 0.22564 Eigenvalues --- 0.23361 0.23729 0.23824 0.24170 0.24656 Eigenvalues --- 0.24844 0.26343 0.27641 0.27791 0.28095 Eigenvalues --- 0.28854 0.29726 0.30332 0.31067 0.31562 Eigenvalues --- 0.32305 0.33182 0.34110 0.34477 0.34601 Eigenvalues --- 0.34969 0.35159 0.35236 0.35391 0.35410 Eigenvalues --- 0.35515 0.35540 0.35829 0.35881 0.36077 Eigenvalues --- 0.36369 0.37165 0.38551 0.39846 0.41334 Eigenvalues --- 0.42600 0.43060 0.44190 0.45436 0.45895 Eigenvalues --- 0.45962 0.47136 0.47979 0.48550 0.49246 Eigenvalues --- 0.50077 0.50562 0.51029 0.51632 0.52275 Eigenvalues --- 0.52812 0.54708 0.56114 0.59457 0.60507 Eigenvalues --- 0.62197 0.68005 1.29173 Eigenvalue 1 is 4.91D-06 Eigenvector: D87 D88 D85 D86 D76 1 0.48187 0.48124 0.47079 0.47015 -0.07582 D24 D25 D23 D21 D22 1 -0.06831 -0.06830 -0.06716 -0.06567 -0.06566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.81514393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29759 0.70650 -0.00409 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 -0.00000 -0.00000 3.29513 R2 3.23904 0.00000 -0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 -0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60627 -0.00000 0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 0.00000 0.00000 -0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 0.00000 2.45747 R14 2.60383 0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 0.00000 -0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 0.00000 0.00000 0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74562 0.00000 0.00000 -0.00000 0.00000 2.74562 R29 2.54389 -0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 0.00000 2.51868 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R40 2.04935 -0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 -0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99857 -0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 0.00000 -0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 0.00000 -0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A21 1.97950 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.270501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649258 5.299985 7.297950 2 9 0 -1.111958 7.919151 3.843858 3 9 0 3.888101 9.620464 3.884634 4 8 0 3.115778 5.624272 4.903856 5 1 0 3.257079 5.387581 3.965571 6 7 0 5.254106 7.458820 0.949436 7 7 0 4.347791 6.054524 2.457120 8 7 0 4.950359 7.089310 3.081333 9 7 0 2.054741 7.542569 8.479400 10 7 0 -0.391102 9.414521 15.446030 11 6 0 4.553203 6.322028 1.180075 12 6 0 5.482241 7.915762 2.169095 13 6 0 4.939605 7.173792 4.533792 14 6 0 3.540202 6.926798 5.063322 15 6 0 2.419431 8.004984 4.927824 16 6 0 1.063706 7.508287 4.596271 17 6 0 0.116956 8.358572 4.155705 18 6 0 0.344935 9.789944 4.256565 19 6 0 1.632422 10.179361 4.202703 20 6 0 2.658129 9.344018 4.365650 21 6 0 3.076218 7.577502 6.296751 22 6 0 2.297348 6.917381 7.365211 23 6 0 1.011191 5.521789 8.873244 24 6 0 1.324735 6.764752 9.351560 25 6 0 0.953779 7.318422 10.667679 26 6 0 0.292032 6.537680 11.625047 27 6 0 -0.057052 7.071889 12.854974 28 6 0 0.257866 8.405311 13.143970 29 6 0 0.921783 9.195022 12.199077 30 6 0 1.265206 8.650070 10.970886 31 6 0 -0.101649 8.964278 14.419116 32 1 0 4.184385 5.675262 0.397236 33 1 0 6.010597 8.819224 2.437047 34 1 0 0.834903 6.457502 4.724261 35 1 0 -0.486945 10.425743 4.554520 36 1 0 3.703394 8.371718 6.689415 37 1 0 0.448232 4.732575 9.349561 38 1 0 0.049129 5.501734 11.415544 39 1 0 -0.568701 6.464208 13.592633 40 1 0 1.163318 10.226544 12.429658 41 1 0 1.778840 9.252278 10.231152 42 1 0 5.326254 8.148628 4.819819 43 1 0 5.585155 6.391742 4.942447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139562 0.000000 3 F 5.943878 5.281734 0.000000 4 O 2.826222 4.925831 4.195813 0.000000 5 H 3.701015 5.050955 4.280425 0.977941 0.000000 6 N 7.613090 7.008306 3.892822 4.855456 4.168359 7 N 5.593304 5.933695 3.868467 2.772993 1.977344 8 N 5.646133 6.166180 2.860144 2.972140 2.558311 9 N 2.566988 5.626548 5.365700 4.194064 5.144341 10 N 9.353271 11.720331 12.329633 11.738893 12.701433 11 C 6.848786 6.460696 4.317022 4.052111 3.211249 12 C 6.916589 6.803551 2.896613 4.281354 3.817116 13 C 4.688082 6.136202 2.741034 2.421633 2.518793 14 C 3.348993 4.910646 2.960773 1.379180 1.911650 15 C 3.678001 3.695004 2.419713 2.480577 2.911767 16 C 3.538155 2.338471 3.597906 2.802698 3.115455 17 C 4.645063 1.341853 3.985899 4.126628 4.327045 18 C 5.577724 2.406809 3.566663 5.044737 5.286403 19 C 5.778335 3.573365 2.345554 4.841569 5.065264 20 C 5.096117 4.063997 1.349307 3.786240 4.021467 21 C 2.868048 4.865617 3.263611 2.399339 3.203571 22 C 1.743707 5.002683 4.685250 2.898314 3.849536 23 C 1.714024 5.962368 7.068379 4.493977 5.398823 24 C 2.543260 6.132282 6.679312 4.928549 5.885527 25 C 3.989092 7.154906 7.740759 6.384829 7.345175 26 C 4.700821 8.026615 9.074649 7.347262 8.293480 27 C 6.077142 9.112129 10.125536 8.682322 9.635448 28 C 6.764243 9.413015 10.019507 9.154306 10.116570 29 C 6.302506 8.693310 8.837987 8.413329 9.367008 30 C 4.986084 7.548489 7.618151 7.027726 7.980341 31 C 8.197788 10.674694 11.283794 10.585256 11.547745 32 H 7.361220 6.705631 5.273931 4.631862 3.698063 33 H 7.418538 7.315739 2.691186 4.967177 4.657727 34 H 2.937158 2.588782 4.475636 2.434937 2.754502 35 H 6.193801 2.679307 4.498694 6.012966 6.304574 36 H 3.745042 5.611562 3.075756 3.328960 4.064923 37 H 2.444080 6.549903 8.098740 5.260724 6.107865 38 H 4.422182 8.032587 9.402991 7.198710 8.112094 39 H 6.774791 9.871707 11.138684 9.475006 10.415184 40 H 7.130327 9.176977 8.989394 9.034971 9.971970 41 H 4.923524 7.136628 6.697972 6.582545 7.508567 42 H 5.270313 6.515806 2.260344 3.356432 3.554519 43 H 4.715041 6.956378 3.797842 2.586179 2.717087 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613639 6.142408 0.000000 10 N 15.679425 14.228790 13.668341 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411916 12 C 1.322275 2.198669 1.340933 7.190757 14.595185 13 C 3.609399 2.432195 1.454953 4.901659 12.349665 14 C 4.488271 2.864498 2.437875 3.775627 11.377370 15 C 4.915409 3.691510 3.263983 3.600072 10.978094 16 C 5.555295 4.180264 4.192452 4.007744 11.111591 17 C 6.122094 5.108209 5.111467 4.807828 11.350973 18 C 6.361698 5.763178 5.466674 5.080006 11.219929 19 C 5.576889 5.237802 4.670610 5.041940 11.449542 20 C 4.686533 4.161516 3.462297 4.531251 11.492502 21 C 5.775038 4.321936 3.753619 2.410102 9.955212 22 C 7.085037 5.388710 5.041789 1.300437 8.874858 23 C 9.194627 7.251439 7.177772 2.308173 7.766679 24 C 9.301472 7.561521 7.250257 1.377886 6.863522 25 C 10.628113 8.973853 8.577750 2.459863 5.388411 26 C 11.808444 10.036608 9.746761 3.743266 4.831439 27 C 13.042238 11.338124 10.981736 4.881276 3.509001 28 C 13.212303 11.681715 11.180699 5.072603 2.595985 29 C 12.179403 10.793794 10.188067 4.224949 3.509209 30 C 10.851723 9.419311 8.846546 2.838561 4.832665 31 C 14.573360 13.090208 12.553231 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564087 16.167353 33 H 2.153130 3.226282 2.128806 7.334076 14.511022 34 H 5.897567 4.200322 4.476089 4.094684 11.189431 35 H 7.399928 6.846993 6.547239 5.493408 10.938772 36 H 6.015435 4.867952 4.027126 2.570913 9.722687 37 H 10.054399 8.028690 8.069327 3.351733 7.732530 38 H 11.851641 9.951755 9.798036 4.099808 5.634583 39 H 13.955099 12.179466 11.888575 5.847261 3.488691 40 H 12.497614 11.269345 10.562912 4.858281 3.489140 41 H 10.071952 8.789807 8.115224 2.463303 5.650657 42 H 3.932036 3.305300 2.070214 4.945972 12.132889 43 H 4.146371 2.796719 2.086459 5.128183 12.457049 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622998 1.516489 0.000000 15 C 4.629357 4.123027 2.682800 1.561080 0.000000 16 C 5.025355 5.057734 3.890807 2.586367 1.481427 17 C 5.716833 5.738378 4.980421 3.819994 2.454095 18 C 6.261050 5.853375 5.294534 4.365568 2.817836 19 C 5.704933 4.907194 4.481130 3.867745 2.423448 20 C 4.782428 3.852321 3.153297 2.666036 1.471743 21 C 5.471571 4.789668 2.596771 1.469709 1.577363 22 C 6.610540 6.175754 3.881263 2.616002 2.671824 23 C 8.507120 8.406368 6.082138 4.783875 4.869881 24 C 8.797283 8.378394 6.037010 4.829445 4.722920 25 C 10.196239 9.648301 7.316577 6.184802 5.963677 26 C 11.282798 10.874392 8.502380 7.332002 7.178552 27 C 12.574579 12.065816 9.706649 8.583189 8.357234 28 C 12.881180 12.164771 9.877778 8.846277 8.505157 29 C 11.952394 11.092107 8.887343 7.932210 7.518661 30 C 10.587290 9.787448 7.557565 6.560838 6.186031 31 C 14.280103 13.503416 11.240094 10.244281 9.867154 32 H 1.080356 3.137475 4.463971 4.873773 5.391557 33 H 3.152771 1.080371 2.872422 4.072032 4.445608 34 H 5.138616 5.500286 4.171083 2.766558 2.224155 35 H 7.323281 6.900829 6.326378 5.359048 3.800848 36 H 5.939380 4.879086 2.758614 2.181423 2.210489 37 H 9.279960 9.329149 7.023077 5.722477 5.843462 38 H 11.212689 10.992864 8.606453 7.387092 7.346775 39 H 13.428542 13.008388 10.625797 9.478725 9.294184 40 H 12.381022 11.369783 9.269539 8.414322 7.924057 41 H 9.909866 8.972080 6.838892 5.934367 5.485562 42 H 4.145095 2.665501 1.087020 2.177646 2.912373 43 H 3.901953 3.166182 1.093314 2.117246 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759161 2.369413 1.346168 0.000000 20 C 2.442393 2.733632 2.358308 1.332826 0.000000 21 C 2.635646 3.735155 4.064131 3.638579 2.650383 22 C 3.088377 4.139091 4.661246 4.591743 3.875061 23 C 4.716082 5.576932 6.322560 6.625169 6.135165 24 C 4.820140 5.567396 6.005893 6.185867 5.769736 25 C 6.075371 6.647405 6.897934 7.102214 6.835454 26 C 7.137314 7.690082 8.054473 8.375540 8.134666 27 C 8.345821 8.795631 9.026741 9.347326 9.198011 28 C 8.632335 8.989491 8.995041 9.218618 9.148844 29 C 7.788959 8.126699 7.985623 8.088012 8.024941 30 C 6.479197 6.917380 6.872286 6.948517 6.786085 31 C 9.998312 10.283592 10.205812 10.433529 10.432294 32 H 5.543510 6.153879 6.823958 6.425029 5.615829 33 H 5.554506 6.156378 6.029318 4.912834 3.903070 34 H 1.082996 2.110159 3.400584 3.841913 3.432890 35 H 3.304211 2.190193 1.088596 2.162451 3.331260 36 H 3.477746 4.391173 4.382849 3.706783 2.727239 37 H 5.538696 6.343008 7.178179 7.586826 7.140618 38 H 7.180397 7.802012 8.350282 8.741400 8.442217 39 H 9.202684 9.649578 9.952759 10.335284 10.190337 40 H 8.292213 8.546490 8.225559 8.240454 8.248730 41 H 5.941785 6.361731 6.167727 6.101075 5.931752 42 H 4.316170 5.255655 5.274913 4.260177 2.958736 43 H 4.670119 5.864178 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613877 2.216947 1.368230 0.000000 25 C 4.865889 3.587800 2.539918 1.475238 0.000000 26 C 6.101119 4.723523 3.020205 2.507345 1.401435 27 C 7.285830 5.975330 4.404330 3.778569 2.422152 28 C 7.450690 6.306147 5.207811 4.267555 2.792426 29 C 6.488097 5.517797 4.955986 3.765227 2.422360 30 C 5.126178 4.131395 3.775019 2.485998 1.400788 31 C 8.831466 7.726743 6.621619 5.705489 4.230372 32 H 6.296891 7.325056 9.051819 9.462795 10.891225 33 H 5.004975 6.456936 8.791574 8.601665 9.775844 34 H 2.958145 3.053662 4.256841 4.663285 6.006624 35 H 4.883029 5.287804 6.704070 6.300526 7.007271 36 H 1.085502 2.132783 4.487669 3.915019 4.949384 37 H 4.931488 3.482851 1.080120 2.213144 2.946119 38 H 6.298739 4.843938 2.718318 2.735400 2.162880 39 H 8.231328 6.870254 5.065259 4.654260 3.406315 40 H 6.949040 6.155096 5.899656 4.635164 3.406707 41 H 4.468508 3.732856 4.043482 2.677252 2.147343 42 H 2.751395 4.143581 6.476906 6.201930 7.348826 43 H 3.087868 4.117736 6.093368 6.142523 7.422039 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722540 32 H 11.914609 13.233880 13.614329 12.740358 11.365437 33 H 11.060143 12.182067 12.161556 11.015193 9.765949 34 H 6.922570 8.202533 8.661318 7.960806 6.634217 35 H 8.106552 8.962739 8.855255 7.870098 6.884243 36 H 6.273879 7.337891 7.316699 6.226682 4.934901 37 H 2.908717 4.244481 5.284200 5.315771 4.317743 38 H 1.084471 2.132749 3.385527 3.875025 3.404201 39 H 2.148873 1.084067 2.156940 3.408942 3.874889 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394494 3.874151 3.393410 2.147221 1.083366 42 H 8.616825 9.731550 9.749151 8.657237 7.387773 43 H 8.526171 9.741929 9.984961 9.069955 7.752682 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451787 4.168978 0.000000 34 H 10.057398 5.527574 6.131631 0.000000 35 H 9.979709 7.853114 7.020160 4.186052 0.000000 36 H 8.635842 6.862488 4.858609 3.969168 5.131835 37 H 6.626467 9.746365 9.768493 4.951595 7.501942 38 H 4.586217 11.770028 11.276446 6.804719 8.462085 39 H 2.674239 14.047518 13.163600 8.978762 9.868532 40 H 2.674211 13.214393 11.195041 8.584094 8.048655 41 H 4.599808 10.737205 8.879379 6.247210 6.223741 42 H 11.057754 5.194289 2.568195 4.800132 6.248913 43 H 11.347464 4.809828 3.514356 4.755715 7.300277 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627727 2.240351 0.000000 39 H 8.339294 4.694291 2.459226 0.000000 40 H 6.545438 6.338931 4.959201 4.302043 0.000000 41 H 4.125917 4.793270 4.296657 4.958210 2.482236 42 H 2.485725 7.482184 8.851987 10.702805 8.919497 43 H 3.242410 6.968749 8.563917 10.616069 9.503509 41 42 43 41 H 0.000000 42 H 6.563894 0.000000 43 H 7.116255 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278187 0.0637802 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4419438361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000077 0.000057 -0.000038 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2332 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2055 701. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000000276 -0.000000994 2 9 0.000000217 0.000001403 -0.000000147 3 9 0.000000369 0.000001354 0.000000977 4 8 0.000000091 0.000000742 -0.000000942 5 1 0.000000142 0.000001319 -0.000000719 6 7 0.000000447 0.000002547 0.000000039 7 7 0.000000275 0.000001918 -0.000000552 8 7 0.000000274 0.000001624 0.000000076 9 7 -0.000000029 -0.000000648 0.000000022 10 7 -0.000000547 -0.000003592 0.000000639 11 6 0.000000367 0.000002253 -0.000000399 12 6 0.000000374 0.000002028 0.000000487 13 6 0.000000243 0.000000971 0.000000032 14 6 0.000000291 0.000000916 -0.000000111 15 6 0.000000026 0.000000627 0.000000160 16 6 0.000000368 0.000001051 -0.000000029 17 6 0.000000134 0.000001323 0.000000186 18 6 0.000000332 0.000001235 0.000000998 19 6 0.000000234 0.000001296 0.000001025 20 6 0.000000100 0.000001023 0.000000772 21 6 0.000000028 0.000000195 -0.000000052 22 6 -0.000000132 -0.000000108 -0.000000242 23 6 -0.000000132 -0.000000899 -0.000001105 24 6 -0.000000254 -0.000000931 -0.000000388 25 6 -0.000000299 -0.000001618 -0.000000264 26 6 -0.000000407 -0.000002032 -0.000000633 27 6 -0.000000447 -0.000002650 -0.000000339 28 6 -0.000000451 -0.000002532 0.000000246 29 6 -0.000000360 -0.000002205 0.000000602 30 6 -0.000000222 -0.000001710 0.000000369 31 6 -0.000000633 -0.000003327 0.000000356 32 1 0.000000447 0.000002767 -0.000000648 33 1 0.000000394 0.000001861 0.000000878 34 1 0.000000131 0.000000991 -0.000000571 35 1 0.000000269 0.000001057 0.000000928 36 1 0.000000046 0.000000039 0.000000456 37 1 -0.000000234 -0.000001024 -0.000001366 38 1 -0.000000448 -0.000001883 -0.000001025 39 1 -0.000000566 -0.000002842 -0.000000729 40 1 -0.000000309 -0.000002365 0.000001061 41 1 -0.000000213 -0.000001449 0.000000732 42 1 0.000000165 0.000000738 0.000000483 43 1 0.000000084 0.000000813 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001073 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 0.000000046 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 234 235 236 237 240 DE= -1.96D-11 DEPred=-3.27D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00008 0.00125 0.00186 0.00237 0.00550 Eigenvalues --- 0.00843 0.01087 0.01179 0.01499 0.01668 Eigenvalues --- 0.01690 0.01727 0.01822 0.01929 0.01973 Eigenvalues --- 0.02033 0.02080 0.02106 0.02116 0.02159 Eigenvalues --- 0.02161 0.02184 0.02216 0.02284 0.02357 Eigenvalues --- 0.02380 0.02452 0.02662 0.02884 0.02954 Eigenvalues --- 0.03177 0.03488 0.03731 0.04632 0.05118 Eigenvalues --- 0.05452 0.05656 0.06068 0.06448 0.07069 Eigenvalues --- 0.07150 0.07578 0.08664 0.09824 0.10691 Eigenvalues --- 0.11931 0.12711 0.13439 0.14076 0.14635 Eigenvalues --- 0.14997 0.15304 0.15707 0.15887 0.15976 Eigenvalues --- 0.16024 0.17108 0.17283 0.18492 0.20137 Eigenvalues --- 0.20759 0.21437 0.22035 0.22238 0.22513 Eigenvalues --- 0.23496 0.23604 0.23859 0.24114 0.24367 Eigenvalues --- 0.24833 0.26171 0.27490 0.27839 0.27902 Eigenvalues --- 0.28908 0.29443 0.29939 0.30505 0.31825 Eigenvalues --- 0.32253 0.33169 0.33924 0.34057 0.34623 Eigenvalues --- 0.34880 0.35023 0.35253 0.35329 0.35409 Eigenvalues --- 0.35490 0.35527 0.35832 0.35888 0.36053 Eigenvalues --- 0.36178 0.36871 0.38180 0.39809 0.41395 Eigenvalues --- 0.42631 0.43789 0.44676 0.45284 0.45905 Eigenvalues --- 0.45973 0.47603 0.48092 0.48584 0.49516 Eigenvalues --- 0.50163 0.50914 0.51599 0.52221 0.52716 Eigenvalues --- 0.53236 0.55696 0.56502 0.59937 0.60665 Eigenvalues --- 0.62372 0.67898 1.28830 Eigenvalue 1 is 7.77D-05 Eigenvector: D88 D87 D86 D85 D52 1 0.49615 0.48073 0.47715 0.46173 -0.08106 D48 D54 D90 D58 D51 1 -0.07365 0.07065 0.06773 0.06726 -0.06314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.06532820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52957 0.47043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 -0.00000 -0.00000 3.23904 R3 2.53573 0.00000 -0.00000 -0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60627 0.00000 0.00000 0.00000 0.00000 2.60627 R7 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 0.00000 2.95001 R22 2.77735 -0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 0.00000 0.00000 2.98078 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 -0.00000 0.00000 0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 0.00000 -0.00000 0.00000 0.00000 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 0.00000 0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.951078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649282 5.299979 7.297958 2 9 0 -1.111963 7.919132 3.843871 3 9 0 3.888088 9.620468 3.884628 4 8 0 3.115789 5.624274 4.903860 5 1 0 3.257090 5.387581 3.965575 6 7 0 5.254098 7.458822 0.949429 7 7 0 4.347796 6.054525 2.457120 8 7 0 4.950358 7.089317 3.081329 9 7 0 2.054744 7.542572 8.479400 10 7 0 -0.391109 9.414525 15.446026 11 6 0 4.553204 6.322026 1.180073 12 6 0 5.482232 7.915770 2.169087 13 6 0 4.939607 7.173803 4.533787 14 6 0 3.540206 6.926803 5.063321 15 6 0 2.419429 8.004982 4.927824 16 6 0 1.063705 7.508278 4.596277 17 6 0 0.116949 8.358559 4.155714 18 6 0 0.344923 9.789932 4.256572 19 6 0 1.632407 10.179356 4.202704 20 6 0 2.658119 9.344017 4.365648 21 6 0 3.076222 7.577506 6.296751 22 6 0 2.297357 6.917382 7.365213 23 6 0 1.011213 5.521783 8.873251 24 6 0 1.324744 6.764752 9.351562 25 6 0 0.953782 7.318422 10.667679 26 6 0 0.291987 6.537695 11.625026 27 6 0 -0.057099 7.071905 12.854953 28 6 0 0.257861 8.405314 13.143968 29 6 0 0.921823 9.195010 12.199093 30 6 0 1.265249 8.650057 10.970904 31 6 0 -0.101656 8.964280 14.419112 32 1 0 4.184389 5.675254 0.397239 33 1 0 6.010583 8.819237 2.437035 34 1 0 0.834907 6.457493 4.724271 35 1 0 -0.486960 10.425728 4.554525 36 1 0 3.703395 8.371726 6.689412 37 1 0 0.448267 4.732563 9.349573 38 1 0 0.049046 5.501762 11.415508 39 1 0 -0.568784 6.464236 13.592597 40 1 0 1.163389 10.226522 12.429688 41 1 0 1.778917 9.252254 10.231184 42 1 0 5.326252 8.148641 4.819812 43 1 0 5.585162 6.391757 4.942443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139567 0.000000 3 F 5.943879 5.281734 0.000000 4 O 2.826219 4.925834 4.195813 0.000000 5 H 3.701013 5.050960 4.280425 0.977940 0.000000 6 N 7.613089 7.008311 3.892826 4.855456 4.168359 7 N 5.593302 5.933701 3.868470 2.772993 1.977344 8 N 5.646131 6.166182 2.860145 2.972139 2.558310 9 N 2.566988 5.626541 5.365700 4.194064 5.144340 10 N 9.353272 11.720316 12.329633 11.738893 12.701432 11 C 6.848785 6.460703 4.317026 4.052111 3.211248 12 C 6.916588 6.803553 2.896614 4.281354 3.817115 13 C 4.688080 6.136204 2.741034 2.421633 2.518792 14 C 3.348992 4.910647 2.960772 1.379180 1.911650 15 C 3.678003 3.695004 2.419713 2.480577 2.911767 16 C 3.538158 2.338472 3.597906 2.802700 3.115458 17 C 4.645067 1.341852 3.985899 4.126630 4.327049 18 C 5.577728 2.406809 3.566662 5.044738 5.286406 19 C 5.778339 3.573366 2.345554 4.841571 5.065267 20 C 5.096120 4.063996 1.349307 3.786241 4.021468 21 C 2.868048 4.865616 3.263611 2.399339 3.203571 22 C 1.743708 5.002681 4.685251 2.898313 3.849535 23 C 1.714024 5.962367 7.068379 4.493975 5.398820 24 C 2.543260 6.132274 6.679312 4.928548 5.885526 25 C 3.989092 7.154894 7.740759 6.384828 7.345173 26 C 4.700821 8.026569 9.074646 7.347263 8.293479 27 C 6.077142 9.112087 10.125533 8.682323 9.635447 28 C 6.764243 9.413001 10.019507 9.154306 10.116569 29 C 6.302507 8.693324 8.837991 8.413327 9.367007 30 C 4.986085 7.548509 7.618156 7.027723 7.980339 31 C 8.197788 10.674679 11.283794 10.585255 11.547744 32 H 7.361218 6.705641 5.273935 4.631861 3.698062 33 H 7.418537 7.315739 2.691186 4.967176 4.657726 34 H 2.937160 2.588783 4.475637 2.434939 2.754506 35 H 6.193807 2.679306 4.498694 6.012969 6.304577 36 H 3.745042 5.611561 3.075757 3.328959 4.064922 37 H 2.444079 6.549907 8.098741 5.260721 6.107861 38 H 4.422182 8.032516 9.402986 7.198715 8.112096 39 H 6.774791 9.871647 11.138679 9.475008 10.415183 40 H 7.130328 9.177010 8.989401 9.034968 9.971968 41 H 4.923525 7.136677 6.697982 6.582542 7.508565 42 H 5.270312 6.515807 2.260345 3.356432 3.554518 43 H 4.715038 6.956380 3.797842 2.586179 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181891 6.613639 6.142409 0.000000 10 N 15.679428 14.228791 13.668342 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811031 15.411916 12 C 1.322275 2.198668 1.340933 7.190758 14.595188 13 C 3.609399 2.432195 1.454953 4.901661 12.349668 14 C 4.488271 2.864499 2.437875 3.775627 11.377370 15 C 4.915411 3.691512 3.263983 3.600071 10.978092 16 C 5.555298 4.180269 4.192454 4.007739 11.111584 17 C 6.122098 5.108215 5.111469 4.807821 11.350961 18 C 6.361703 5.763183 5.466676 5.079999 11.219918 19 C 5.576894 5.237808 4.670612 5.041937 11.449536 20 C 4.686536 4.161519 3.462298 4.531250 11.492499 21 C 5.775040 4.321937 3.753619 2.410102 9.955212 22 C 7.085038 5.388710 5.041789 1.300437 8.874858 23 C 9.194626 7.251437 7.177770 2.308173 7.766680 24 C 9.301473 7.561521 7.250258 1.377886 6.863522 25 C 10.628114 8.973853 8.577751 2.459863 5.388411 26 C 11.808446 10.036610 9.746767 3.743268 4.831439 27 C 13.042240 11.338126 10.981742 4.881278 3.509001 28 C 13.212305 11.681716 11.180701 5.072603 2.595985 29 C 12.179405 10.793794 10.188065 4.224948 3.509208 30 C 10.851725 9.419310 8.846544 2.838560 4.832664 31 C 14.573362 13.090209 12.553233 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564087 16.167353 33 H 2.153130 3.226282 2.128805 7.334078 14.511025 34 H 5.897570 4.200327 4.476092 4.094679 11.189423 35 H 7.399932 6.846998 6.547241 5.493404 10.938761 36 H 6.015437 4.867953 4.027127 2.570915 9.722689 37 H 10.054398 8.028687 8.069324 3.351734 7.732532 38 H 11.851644 9.951760 9.798048 4.099813 5.634582 39 H 13.955101 12.179469 11.888583 5.847263 3.488692 40 H 12.497616 11.269344 10.562907 4.858279 3.489140 41 H 10.071954 8.789806 8.115218 2.463299 5.650656 42 H 3.932038 3.305300 2.070214 4.945975 12.132893 43 H 4.146371 2.796717 2.086459 5.128186 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058514 3.622998 1.516489 0.000000 15 C 4.629359 4.123027 2.682801 1.561080 0.000000 16 C 5.025360 5.057735 3.890809 2.586368 1.481427 17 C 5.716840 5.738380 4.980423 3.819996 2.454095 18 C 6.261058 5.853377 5.294535 4.365568 2.817836 19 C 5.704940 4.907195 4.481131 3.867746 2.423449 20 C 4.782432 3.852322 3.153298 2.666036 1.471743 21 C 5.471572 4.789668 2.596771 1.469709 1.577363 22 C 6.610541 6.175754 3.881264 2.616002 2.671824 23 C 8.507119 8.406367 6.082137 4.783874 4.869882 24 C 8.797283 8.378395 6.037012 4.829445 4.722919 25 C 10.196240 9.648303 7.316580 6.184802 5.963675 26 C 11.282798 10.874398 8.502392 7.332006 7.178542 27 C 12.574579 12.065821 9.706660 8.583192 8.357225 28 C 12.881181 12.164774 9.877782 8.846278 8.505155 29 C 11.952396 11.092106 8.887339 7.932209 7.518667 30 C 10.587292 9.787447 7.557560 6.560836 6.186039 31 C 14.280104 13.503419 11.240098 10.244281 9.867152 32 H 1.080356 3.137476 4.463971 4.873774 5.391560 33 H 3.152772 1.080372 2.872422 4.072032 4.445607 34 H 5.138620 5.500288 4.171084 2.766559 2.224155 35 H 7.323288 6.900830 6.326379 5.359050 3.800849 36 H 5.939382 4.879088 2.758615 2.181423 2.210489 37 H 9.279958 9.329147 7.023075 5.722475 5.843464 38 H 11.212689 10.992874 8.606474 7.387098 7.346760 39 H 13.428541 13.008395 10.625812 9.478729 9.294171 40 H 12.381024 11.369781 9.269529 8.414319 7.924067 41 H 9.909869 8.972076 6.838878 5.934363 5.485579 42 H 4.145096 2.665502 1.087020 2.177646 2.912374 43 H 3.901951 3.166183 1.093314 2.117245 3.553107 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759162 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635645 3.735154 4.064130 3.638579 2.650383 22 C 3.088375 4.139088 4.661244 4.591742 3.875061 23 C 4.716081 5.576931 6.322560 6.625170 6.135166 24 C 4.820135 5.567389 6.005887 6.185864 5.769734 25 C 6.075364 6.647395 6.897925 7.102209 6.835451 26 C 7.137289 7.690046 8.054438 8.375517 8.134654 27 C 8.345798 8.795597 9.026708 9.347305 9.198000 28 C 8.632327 8.989480 8.995029 9.218612 9.148842 29 C 7.788967 8.126710 7.985637 8.088023 8.024949 30 C 6.479209 6.917397 6.872305 6.948532 6.786095 31 C 9.998304 10.283581 10.205801 10.433522 10.432292 32 H 5.543516 6.153888 6.823967 6.425037 5.615834 33 H 5.554506 6.156379 6.029317 4.912833 3.903070 34 H 1.082996 2.110159 3.400584 3.841914 3.432889 35 H 3.304212 2.190192 1.088596 2.162451 3.331260 36 H 3.477746 4.391172 4.382848 3.706782 2.727239 37 H 5.538698 6.343011 7.178183 7.586831 7.140620 38 H 7.180359 7.801956 8.350229 8.741366 8.442199 39 H 9.202652 9.649531 9.952712 10.335253 10.190320 40 H 8.292232 8.546518 8.225590 8.240478 8.248744 41 H 5.941814 6.361774 6.167774 6.101111 5.931773 42 H 4.316171 5.255656 5.274913 4.260177 2.958736 43 H 4.670120 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424055 0.000000 24 C 3.613878 2.216947 1.368230 0.000000 25 C 4.865890 3.587800 2.539918 1.475238 0.000000 26 C 6.101122 4.723524 3.020204 2.507346 1.401435 27 C 7.285832 5.975331 4.404330 3.778569 2.422152 28 C 7.450691 6.306147 5.207812 4.267555 2.792426 29 C 6.488097 5.517797 4.955988 3.765227 2.422361 30 C 5.126178 4.131394 3.775021 2.485998 1.400788 31 C 8.831467 7.726743 6.621619 5.705490 4.230372 32 H 6.296892 7.325056 9.051817 9.462794 10.891224 33 H 5.004975 6.456937 8.791574 8.601667 9.775846 34 H 2.958144 3.053659 4.256838 4.663279 6.006616 35 H 4.883030 5.287804 6.704072 6.300521 7.007263 36 H 1.085502 2.132784 4.487669 3.915021 4.949387 37 H 4.931487 3.482851 1.080120 2.213144 2.946119 38 H 6.298745 4.843942 2.718316 2.735402 2.162880 39 H 8.231331 6.870256 5.065258 4.654260 3.406315 40 H 6.949038 6.155095 5.899659 4.635165 3.406707 41 H 4.468506 3.732854 4.043484 2.677252 2.147343 42 H 2.751396 4.143582 6.476906 6.201933 7.348830 43 H 3.087868 4.117737 6.093366 6.142525 7.422043 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455537 1.437946 2.455449 3.722540 32 H 11.914605 13.233877 13.614329 12.740361 11.365441 33 H 11.060151 12.182074 12.161560 11.015192 9.765948 34 H 6.922545 8.202510 8.661310 7.960812 6.634227 35 H 8.106512 8.962701 8.855244 7.870118 6.884269 36 H 6.273887 7.337898 7.316702 6.226679 4.934896 37 H 2.908714 4.244479 5.284201 5.315774 4.317746 38 H 1.084471 2.132749 3.385526 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150271 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616839 9.731563 9.749156 8.657233 7.387767 43 H 8.526190 9.741947 9.984966 9.069947 7.752671 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451791 4.168978 0.000000 34 H 10.057390 5.527579 6.131631 0.000000 35 H 9.979698 7.853122 7.020159 4.186052 0.000000 36 H 8.635844 6.862489 4.858610 3.969168 5.131836 37 H 6.626468 9.746361 9.768492 4.951595 7.501950 38 H 4.586216 11.770023 11.276460 6.804680 8.462023 39 H 2.674239 14.047513 13.163611 8.978730 9.868477 40 H 2.674211 13.214398 11.195036 8.584109 8.048697 41 H 4.599807 10.737211 8.879372 6.247235 6.223801 42 H 11.057759 5.194290 2.568196 4.800134 6.248914 43 H 11.347468 4.809825 3.514357 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627741 2.240343 0.000000 39 H 8.339304 4.694288 2.459224 0.000000 40 H 6.545431 6.338935 4.959202 4.302044 0.000000 41 H 4.125905 4.793274 4.296658 4.958209 2.482235 42 H 2.485726 7.482183 8.852010 10.702823 8.919486 43 H 3.242410 6.968745 8.563951 10.616095 9.503491 41 42 43 41 H 0.000000 42 H 6.563878 0.000000 43 H 7.116230 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278188 0.0637802 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418371863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000038 -0.000027 0.000018 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3405 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2346 42. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000000191 -0.000001208 2 9 0.000000256 0.000001399 -0.000000067 3 9 0.000000198 0.000001205 0.000001026 4 8 0.000000068 0.000000967 -0.000000644 5 1 0.000000186 0.000001220 -0.000001082 6 7 0.000000349 0.000002349 0.000000526 7 7 0.000000143 0.000001705 -0.000000533 8 7 0.000000316 0.000001637 -0.000000042 9 7 -0.000000393 -0.000000837 0.000000090 10 7 -0.000000624 -0.000003696 0.000000463 11 6 0.000000509 0.000002615 -0.000000447 12 6 0.000000462 0.000002038 0.000000173 13 6 0.000000092 0.000000910 0.000000097 14 6 0.000000135 0.000000551 -0.000000322 15 6 0.000000126 0.000000955 0.000000310 16 6 0.000000042 0.000000982 -0.000000210 17 6 0.000000439 0.000001335 0.000000204 18 6 0.000000276 0.000001107 0.000000722 19 6 0.000000127 0.000001036 0.000001145 20 6 0.000000469 0.000001304 0.000000712 21 6 -0.000000079 0.000000244 0.000000131 22 6 0.000000026 -0.000000262 -0.000000149 23 6 -0.000000272 -0.000000574 -0.000000819 24 6 0.000000014 -0.000000965 -0.000000500 25 6 -0.000000307 -0.000001560 -0.000000224 26 6 -0.000000206 -0.000001943 -0.000000665 27 6 -0.000000506 -0.000002679 -0.000000503 28 6 -0.000000425 -0.000002831 0.000000021 29 6 -0.000000284 -0.000002158 0.000000383 30 6 -0.000000424 -0.000001925 0.000000286 31 6 -0.000000596 -0.000002944 0.000001015 32 1 0.000000455 0.000002793 -0.000000660 33 1 0.000000343 0.000001860 0.000000831 34 1 0.000000145 0.000000957 -0.000000572 35 1 0.000000274 0.000001117 0.000001071 36 1 0.000000071 0.000000148 0.000000487 37 1 -0.000000290 -0.000001068 -0.000001437 38 1 -0.000000327 -0.000001873 -0.000001053 39 1 -0.000000523 -0.000002842 -0.000000606 40 1 -0.000000399 -0.000002340 0.000001112 41 1 -0.000000208 -0.000001415 0.000000694 42 1 0.000000204 0.000000948 0.000000487 43 1 0.000000174 0.000000720 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000082 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 234 235 236 237 241 DE= 1.36D-12 DEPred=-1.95D-11 R=-6.99D-02 Trust test=-6.99D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00123 0.00215 0.00250 0.00461 Eigenvalues --- 0.00679 0.00876 0.00902 0.01379 0.01572 Eigenvalues --- 0.01663 0.01748 0.01809 0.01900 0.01951 Eigenvalues --- 0.02020 0.02038 0.02094 0.02107 0.02122 Eigenvalues --- 0.02157 0.02165 0.02210 0.02216 0.02259 Eigenvalues --- 0.02338 0.02430 0.02485 0.02659 0.03043 Eigenvalues --- 0.03256 0.03427 0.03590 0.04594 0.05079 Eigenvalues --- 0.05329 0.05643 0.06239 0.06477 0.06809 Eigenvalues --- 0.07041 0.07917 0.08384 0.09452 0.10561 Eigenvalues --- 0.11227 0.12576 0.13283 0.13574 0.14106 Eigenvalues --- 0.14921 0.15326 0.15619 0.15788 0.15963 Eigenvalues --- 0.15993 0.17023 0.17125 0.18085 0.19343 Eigenvalues --- 0.20362 0.21116 0.21571 0.22007 0.22526 Eigenvalues --- 0.23100 0.23586 0.24025 0.24112 0.24559 Eigenvalues --- 0.24762 0.25020 0.26395 0.27448 0.27776 Eigenvalues --- 0.28497 0.29195 0.29650 0.30942 0.31525 Eigenvalues --- 0.31897 0.33184 0.33593 0.34062 0.34520 Eigenvalues --- 0.34915 0.34979 0.35241 0.35298 0.35430 Eigenvalues --- 0.35525 0.35569 0.35753 0.35834 0.35994 Eigenvalues --- 0.36092 0.36914 0.38537 0.39802 0.40667 Eigenvalues --- 0.41723 0.42700 0.43832 0.44871 0.45757 Eigenvalues --- 0.45825 0.47004 0.47942 0.48152 0.48908 Eigenvalues --- 0.49981 0.50756 0.51041 0.52536 0.52740 Eigenvalues --- 0.53483 0.53994 0.56339 0.60026 0.60851 Eigenvalues --- 0.62042 0.68026 1.28773 Eigenvalue 1 is 4.55D-09 Eigenvector: D86 D85 D88 D87 D25 1 0.43128 0.42885 0.42363 0.42120 -0.16201 D22 D24 D21 D23 D20 1 -0.15870 -0.15667 -0.15336 -0.15136 -0.14805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.13001145D-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: 0.23309 0.76691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 0.00000 -0.00000 3.29513 R2 3.23904 0.00000 0.00000 -0.00000 0.00000 3.23904 R3 2.53573 -0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 -0.00000 -0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 0.00000 -0.00000 -0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 -0.00000 -0.00000 2.60383 R15 2.18838 -0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R21 2.95001 -0.00000 -0.00000 0.00000 0.00000 2.95002 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 -0.00000 0.00000 -0.00000 -0.00000 2.79949 R24 2.78119 0.00000 0.00000 0.00000 0.00000 2.78119 R25 2.98078 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 -0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.51868 -0.00000 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0.00457 -0.00000 0.00000 -0.00000 0.00000 0.00458 D92 -3.13170 0.00000 0.00001 -0.00000 0.00001 -3.13170 D93 3.13674 -0.00000 -0.00000 0.00000 0.00000 3.13674 D94 -0.00379 0.00000 -0.00000 0.00000 -0.00000 -0.00379 D95 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D96 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D97 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13402 D100 -0.00502 -0.00000 -0.00000 0.00000 -0.00000 -0.00503 D101 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D102 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D103 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D104 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D105 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D106 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D107 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D108 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D109 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.479029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649265 5.299983 7.297952 2 9 0 -1.111958 7.919144 3.843859 3 9 0 3.888099 9.620466 3.884637 4 8 0 3.115780 5.624274 4.903857 5 1 0 3.257083 5.387583 3.965572 6 7 0 5.254103 7.458820 0.949435 7 7 0 4.347793 6.054524 2.457121 8 7 0 4.950358 7.089313 3.081333 9 7 0 2.054740 7.542570 8.479400 10 7 0 -0.391096 9.414520 15.446032 11 6 0 4.553204 6.322027 1.180076 12 6 0 5.482237 7.915766 2.169094 13 6 0 4.939605 7.173796 4.533792 14 6 0 3.540203 6.926800 5.063323 15 6 0 2.419429 8.004985 4.927825 16 6 0 1.063706 7.508285 4.596275 17 6 0 0.116955 8.358568 4.155705 18 6 0 0.344932 9.789940 4.256558 19 6 0 1.632418 10.179361 4.202696 20 6 0 2.658126 9.344018 4.365649 21 6 0 3.076219 7.577504 6.296752 22 6 0 2.297349 6.917382 7.365212 23 6 0 1.011197 5.521787 8.873246 24 6 0 1.324736 6.764752 9.351560 25 6 0 0.953778 7.318422 10.667679 26 6 0 0.292017 6.537684 11.625041 27 6 0 -0.057065 7.071893 12.854969 28 6 0 0.257865 8.405311 13.143971 29 6 0 0.921795 9.195017 12.199083 30 6 0 1.265217 8.650066 10.970892 31 6 0 -0.101648 8.964276 14.419118 32 1 0 4.184388 5.675258 0.397239 33 1 0 6.010591 8.819230 2.437045 34 1 0 0.834903 6.457501 4.724271 35 1 0 -0.486950 10.425740 4.554502 36 1 0 3.703395 8.371720 6.689415 37 1 0 0.448243 4.732570 9.349564 38 1 0 0.049103 5.501742 11.415534 39 1 0 -0.568725 6.464215 13.592624 40 1 0 1.163340 10.226537 12.429668 41 1 0 1.778862 9.252270 10.231162 42 1 0 5.326253 8.148632 4.819818 43 1 0 5.585156 6.391747 4.942447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139564 0.000000 3 F 5.943877 5.281736 0.000000 4 O 2.826221 4.925829 4.195812 0.000000 5 H 3.701015 5.050954 4.280424 0.977941 0.000000 6 N 7.613088 7.008303 3.892825 4.855454 4.168357 7 N 5.593302 5.933694 3.868470 2.772992 1.977342 8 N 5.646131 6.166177 2.860145 2.972139 2.558309 9 N 2.566988 5.626547 5.365697 4.194065 5.144341 10 N 9.353272 11.720334 12.329631 11.738893 12.701433 11 C 6.848784 6.460695 4.317026 4.052109 3.211247 12 C 6.916588 6.803547 2.896613 4.281353 3.817113 13 C 4.688081 6.136202 2.741033 2.421633 2.518792 14 C 3.348992 4.910645 2.960771 1.379180 1.911649 15 C 3.678001 3.695003 2.419713 2.480577 2.911767 16 C 3.538155 2.338471 3.597907 2.802698 3.115457 17 C 4.645066 1.341853 3.985899 4.126627 4.327044 18 C 5.577731 2.406808 3.566662 5.044736 5.286401 19 C 5.778341 3.573366 2.345554 4.841570 5.065264 20 C 5.096119 4.063996 1.349307 3.786240 4.021467 21 C 2.868048 4.865617 3.263609 2.399339 3.203571 22 C 1.743708 5.002683 4.685248 2.898314 3.849536 23 C 1.714024 5.962369 7.068377 4.493976 5.398822 24 C 2.543260 6.132281 6.679310 4.928549 5.885527 25 C 3.989092 7.154905 7.740756 6.384828 7.345175 26 C 4.700822 8.026605 9.074646 7.347263 8.293480 27 C 6.077143 9.112121 10.125533 8.682323 9.635448 28 C 6.764244 9.413016 10.019504 9.154306 10.116570 29 C 6.302507 8.693318 8.837985 8.413329 9.367008 30 C 4.986084 7.548498 7.618149 7.027725 7.980340 31 C 8.197789 10.674696 11.283791 10.585256 11.547745 32 H 7.361218 6.705631 5.273935 4.631860 3.698061 33 H 7.418536 7.315735 2.691184 4.967175 4.657725 34 H 2.937153 2.588782 4.475638 2.434938 2.754507 35 H 6.193814 2.679304 4.498694 6.012969 6.304574 36 H 3.745042 5.611563 3.075754 3.328959 4.064922 37 H 2.444079 6.549906 8.098738 5.260723 6.107863 38 H 4.422184 8.032569 9.402989 7.198713 8.112096 39 H 6.774792 9.871694 11.138681 9.475007 10.415185 40 H 7.130327 9.176991 8.989393 9.034970 9.971969 41 H 4.923524 7.136646 6.697972 6.582544 7.508566 42 H 5.270313 6.515806 2.260342 3.356432 3.554518 43 H 4.715040 6.956377 3.797840 2.586179 2.717086 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181890 6.613638 6.142408 0.000000 10 N 15.679425 14.228789 13.668340 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811030 15.411916 12 C 1.322275 2.198669 1.340933 7.190757 14.595185 13 C 3.609399 2.432195 1.454953 4.901660 12.349665 14 C 4.488271 2.864498 2.437874 3.775627 11.377369 15 C 4.915410 3.691512 3.263984 3.600071 10.978093 16 C 5.555297 4.180266 4.192452 4.007740 11.111589 17 C 6.122091 5.108208 5.111465 4.807827 11.350976 18 C 6.361693 5.763175 5.466671 5.080011 11.219938 19 C 5.576886 5.237802 4.670608 5.041946 11.449550 20 C 4.686532 4.161517 3.462296 4.531252 11.492503 21 C 5.775038 4.321936 3.753618 2.410102 9.955211 22 C 7.085037 5.388710 5.041789 1.300437 8.874858 23 C 9.194625 7.251436 7.177770 2.308173 7.766680 24 C 9.301471 7.561520 7.250257 1.377886 6.863523 25 C 10.628113 8.973852 8.577750 2.459862 5.388411 26 C 11.808444 10.036608 9.746763 3.743266 4.831439 27 C 13.042238 11.338124 10.981737 4.881277 3.509001 28 C 13.212303 11.681715 11.180699 5.072603 2.595986 29 C 12.179403 10.793793 10.188065 4.224948 3.509209 30 C 10.851722 9.419310 8.846545 2.838560 4.832664 31 C 14.573360 13.090207 12.553231 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564087 16.167354 33 H 2.153131 3.226282 2.128805 7.334076 14.511021 34 H 5.897572 4.200328 4.476093 4.094676 11.189423 35 H 7.399920 6.846990 6.547236 5.493422 10.938793 36 H 6.015435 4.867952 4.027126 2.570914 9.722687 37 H 10.054397 8.028687 8.069324 3.351734 7.732534 38 H 11.851642 9.951757 9.798041 4.099810 5.634583 39 H 13.955099 12.179466 11.888577 5.847262 3.488692 40 H 12.497614 11.269344 10.562909 4.858280 3.489140 41 H 10.071952 8.789806 8.115222 2.463301 5.650657 42 H 3.932037 3.305300 2.070214 4.945973 12.132889 43 H 4.146370 2.796718 2.086459 5.128185 12.457049 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481699 2.537078 0.000000 14 C 4.058513 3.622998 1.516489 0.000000 15 C 4.629359 4.123027 2.682802 1.561082 0.000000 16 C 5.025358 5.057734 3.890808 2.586368 1.481426 17 C 5.716833 5.738375 4.980421 3.819994 2.454095 18 C 6.261047 5.853370 5.294534 4.365569 2.817836 19 C 5.704932 4.907190 4.481131 3.867748 2.423450 20 C 4.782429 3.852319 3.153298 2.666037 1.471743 21 C 5.471571 4.789667 2.596771 1.469709 1.577363 22 C 6.610540 6.175753 3.881264 2.616002 2.671823 23 C 8.507118 8.406366 6.082137 4.783874 4.869881 24 C 8.797282 8.378393 6.037010 4.829445 4.722919 25 C 10.196239 9.648301 7.316578 6.184802 5.963676 26 C 11.282798 10.874394 8.502384 7.332003 7.178549 27 C 12.574578 12.065817 9.706652 8.583190 8.357231 28 C 12.881180 12.164771 9.877778 8.846277 8.505156 29 C 11.952394 11.092105 8.887341 7.932209 7.518662 30 C 10.587290 9.787446 7.557563 6.560837 6.186032 31 C 14.280104 13.503416 11.240094 10.244281 9.867153 32 H 1.080355 3.137476 4.463971 4.873774 5.391560 33 H 3.152772 1.080372 2.872422 4.072032 4.445607 34 H 5.138622 5.500289 4.171084 2.766558 2.224155 35 H 7.323276 6.900822 6.326379 5.359052 3.800851 36 H 5.939380 4.879086 2.758614 2.181422 2.210489 37 H 9.279957 9.329147 7.023075 5.722475 5.843462 38 H 11.212690 10.992867 8.606461 7.387095 7.346771 39 H 13.428541 13.008389 10.625801 9.478726 9.294180 40 H 12.381022 11.369781 9.269534 8.414320 7.924058 41 H 9.909867 8.972078 6.838887 5.934366 5.485565 42 H 4.145096 2.665502 1.087020 2.177647 2.912375 43 H 3.901951 3.166183 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332827 0.000000 21 C 2.635644 3.735156 4.064135 3.638583 2.650384 22 C 3.088374 4.139091 4.661250 4.591748 3.875062 23 C 4.716080 5.576934 6.322566 6.625175 6.135166 24 C 4.820136 5.567396 6.005899 6.185872 5.769736 25 C 6.075366 6.647405 6.897940 7.102220 6.835454 26 C 7.137305 7.690075 8.054472 8.375541 8.134664 27 C 8.345813 8.795625 9.026741 9.347328 9.198010 28 C 8.632331 8.989492 8.995048 9.218625 9.148845 29 C 7.788959 8.126706 7.985637 8.088023 8.024945 30 C 6.479198 6.917388 6.872301 6.948529 6.786089 31 C 9.998310 10.283594 10.205821 10.433536 10.432296 32 H 5.543514 6.153879 6.823955 6.425029 5.615831 33 H 5.554505 6.156374 6.029311 4.912828 3.903068 34 H 1.082996 2.110159 3.400584 3.841915 3.432890 35 H 3.304213 2.190192 1.088596 2.162450 3.331260 36 H 3.477745 4.391174 4.382854 3.706788 2.727240 37 H 5.538695 6.343011 7.178187 7.586834 7.140619 38 H 7.180385 7.801999 8.350276 8.741398 8.442214 39 H 9.202674 9.649569 9.952755 10.335283 10.190334 40 H 8.292217 8.546502 8.225578 8.240469 8.248735 41 H 5.941791 6.361746 6.167750 6.101093 5.931759 42 H 4.316171 5.255655 5.274914 4.260178 2.958737 43 H 4.670119 5.864178 6.283161 5.524255 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889551 2.424054 0.000000 24 C 3.613877 2.216946 1.368230 0.000000 25 C 4.865889 3.587799 2.539918 1.475238 0.000000 26 C 6.101120 4.723523 3.020206 2.507346 1.401435 27 C 7.285830 5.975331 4.404331 3.778569 2.422152 28 C 7.450690 6.306146 5.207813 4.267555 2.792426 29 C 6.488097 5.517797 4.955987 3.765227 2.422361 30 C 5.126178 4.131394 3.775020 2.485998 1.400788 31 C 8.831466 7.726742 6.621620 5.705490 4.230373 32 H 6.296891 7.325055 9.051817 9.462794 10.891224 33 H 5.004974 6.456936 8.791573 8.601665 9.775844 34 H 2.958141 3.053655 4.256833 4.663276 6.006614 35 H 4.883038 5.287816 6.704085 6.300540 7.007287 36 H 1.085502 2.132784 4.487669 3.915020 4.949385 37 H 4.931487 3.482850 1.080120 2.213144 2.946120 38 H 6.298742 4.843941 2.718319 2.735402 2.162880 39 H 8.231329 6.870255 5.065260 4.654260 3.406316 40 H 6.949039 6.155095 5.899658 4.635165 3.406708 41 H 4.468507 3.732854 4.043483 2.677252 2.147343 42 H 2.751395 4.143581 6.476905 6.201931 7.348827 43 H 3.087868 4.117737 6.093367 6.142524 7.422040 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790844 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914607 13.233879 13.614329 12.740359 11.365438 33 H 11.060145 12.182068 12.161556 11.015192 9.765948 34 H 6.922556 8.202520 8.661309 7.960801 6.634213 35 H 8.106559 8.962748 8.855273 7.870125 6.884270 36 H 6.273882 7.337893 7.316700 6.226681 4.934899 37 H 2.908718 4.244483 5.284203 5.315773 4.317745 38 H 1.084470 2.132749 3.385526 3.875026 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874889 40 H 3.874825 3.409113 2.155685 1.084226 2.150272 41 H 3.394494 3.874151 3.393410 2.147220 1.083366 42 H 8.616829 9.731554 9.749152 8.657235 7.387771 43 H 8.526177 9.741934 9.984962 9.069952 7.752679 31 32 33 34 35 31 C 0.000000 32 H 15.026670 0.000000 33 H 13.451787 4.168978 0.000000 34 H 10.057390 5.527582 6.131632 0.000000 35 H 9.979729 7.853108 7.020153 4.186053 0.000000 36 H 8.635843 6.862488 4.858608 3.969165 5.131846 37 H 6.626469 9.746361 9.768491 4.951588 7.501959 38 H 4.586216 11.770027 11.276451 6.804701 8.462085 39 H 2.674239 14.047516 13.163602 8.978747 9.868537 40 H 2.674211 13.214394 11.195038 8.584092 8.048688 41 H 4.599808 10.737207 8.879376 6.247210 6.223778 42 H 11.057754 5.194290 2.568196 4.800134 6.248916 43 H 11.347464 4.809826 3.514357 4.755716 7.300280 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627732 2.240351 0.000000 39 H 8.339297 4.694292 2.459224 0.000000 40 H 6.545436 6.338934 4.959202 4.302044 0.000000 41 H 4.125914 4.793272 4.296658 4.958209 2.482235 42 H 2.485725 7.482183 8.851995 10.702810 8.919492 43 H 3.242410 6.968747 8.563928 10.616076 9.503502 41 42 43 41 H 0.000000 42 H 6.563889 0.000000 43 H 7.116248 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278186 0.0637802 0.0619110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4418734110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000029 0.000020 -0.000014 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 1707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2850 570. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000007 -0.000001033 2 9 0.000000222 0.000001454 -0.000000090 3 9 0.000000271 0.000001292 0.000001008 4 8 0.000000096 0.000000769 -0.000000681 5 1 0.000000174 0.000001236 -0.000000953 6 7 0.000000459 0.000002479 0.000000197 7 7 0.000000403 0.000001862 -0.000000523 8 7 0.000000190 0.000001572 0.000000082 9 7 -0.000000117 -0.000000691 -0.000000154 10 7 -0.000000621 -0.000003657 0.000000590 11 6 0.000000401 0.000002552 -0.000000341 12 6 0.000000389 0.000001929 0.000000260 13 6 0.000000193 0.000000937 0.000000045 14 6 -0.000000070 0.000000940 -0.000000174 15 6 0.000000253 0.000000891 0.000000091 16 6 0.000000280 0.000001026 -0.000000138 17 6 0.000000135 0.000001033 0.000000117 18 6 0.000000100 0.000001228 0.000000664 19 6 0.000000750 0.000001103 0.000001131 20 6 0.000000049 0.000001133 0.000000841 21 6 0.000000049 0.000000278 0.000000194 22 6 0.000000187 -0.000000212 -0.000000435 23 6 -0.000000194 -0.000000812 -0.000000812 24 6 -0.000000336 -0.000001198 -0.000000343 25 6 -0.000000306 -0.000001626 -0.000000107 26 6 -0.000000363 -0.000001942 -0.000000609 27 6 -0.000000421 -0.000002493 -0.000000445 28 6 -0.000000459 -0.000002667 0.000000229 29 6 -0.000000340 -0.000002386 0.000000556 30 6 -0.000000309 -0.000001699 0.000000429 31 6 -0.000000517 -0.000003152 0.000000407 32 1 0.000000434 0.000002773 -0.000000695 33 1 0.000000368 0.000001849 0.000000826 34 1 0.000000118 0.000001030 -0.000000619 35 1 0.000000163 0.000001124 0.000001174 36 1 -0.000000021 0.000000039 0.000000476 37 1 -0.000000278 -0.000000966 -0.000001318 38 1 -0.000000412 -0.000001958 -0.000001150 39 1 -0.000000573 -0.000002830 -0.000000694 40 1 -0.000000346 -0.000002362 0.000001089 41 1 -0.000000209 -0.000001448 0.000000696 42 1 0.000000161 0.000000787 0.000000473 43 1 0.000000114 0.000000778 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000053 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 234 235 236 237 242 DE= -1.18D-11 DEPred=-3.48D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00024 0.00204 0.00245 0.00390 Eigenvalues --- 0.00769 0.00939 0.01142 0.01339 0.01667 Eigenvalues --- 0.01707 0.01712 0.01800 0.01910 0.01967 Eigenvalues --- 0.02027 0.02038 0.02064 0.02108 0.02154 Eigenvalues --- 0.02162 0.02177 0.02210 0.02257 0.02329 Eigenvalues --- 0.02378 0.02450 0.02644 0.02865 0.02991 Eigenvalues --- 0.03082 0.03374 0.03470 0.04446 0.04674 Eigenvalues --- 0.05420 0.05602 0.05903 0.06371 0.06916 Eigenvalues --- 0.07032 0.07468 0.08549 0.09822 0.10638 Eigenvalues --- 0.11598 0.12570 0.13331 0.13765 0.14514 Eigenvalues --- 0.14816 0.15183 0.15478 0.15820 0.15967 Eigenvalues --- 0.15980 0.16248 0.17421 0.18116 0.19965 Eigenvalues --- 0.20598 0.21467 0.21671 0.22255 0.22450 Eigenvalues --- 0.23015 0.23480 0.23677 0.24049 0.24149 Eigenvalues --- 0.24740 0.25742 0.26357 0.27736 0.27856 Eigenvalues --- 0.28466 0.28813 0.29487 0.30765 0.31536 Eigenvalues --- 0.31980 0.33076 0.33469 0.33803 0.34566 Eigenvalues --- 0.34721 0.34841 0.35188 0.35311 0.35386 Eigenvalues --- 0.35462 0.35531 0.35851 0.35883 0.35968 Eigenvalues --- 0.36167 0.36569 0.38069 0.39525 0.41147 Eigenvalues --- 0.42418 0.42764 0.44128 0.45104 0.45852 Eigenvalues --- 0.45922 0.46538 0.47776 0.48126 0.49332 Eigenvalues --- 0.49660 0.50723 0.50990 0.52172 0.52601 Eigenvalues --- 0.53081 0.54652 0.55999 0.59617 0.60341 Eigenvalues --- 0.62287 0.66792 1.28790 Eigenvalue 1 is 5.50D-08 Eigenvector: D86 D88 D85 D87 D53 1 0.30035 0.29159 0.25570 0.24694 0.24638 D57 D51 D54 D58 D52 1 0.24009 -0.23292 0.22802 0.22173 -0.21770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.48061698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82515 0.17485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 0.00000 0.00001 0.00001 3.29514 R2 3.23904 0.00000 -0.00000 -0.00001 -0.00001 3.23903 R3 2.53573 0.00000 -0.00000 -0.00001 -0.00001 2.53573 R4 2.54982 -0.00000 0.00000 0.00000 0.00000 2.54982 R5 1.84804 0.00000 -0.00000 -0.00001 -0.00001 1.84803 R6 2.60627 0.00000 0.00000 0.00001 0.00001 2.60628 R7 2.56109 -0.00000 0.00000 0.00001 0.00001 2.56109 R8 2.49874 -0.00000 -0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 0.00000 -0.00000 -0.00000 -0.00000 2.49601 R11 2.53400 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 0.00000 0.00000 0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00001 0.00001 2.60384 R15 2.18838 -0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 -0.00000 -0.00001 -0.00001 2.05416 R20 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R21 2.95002 -0.00000 -0.00000 -0.00002 -0.00002 2.94999 R22 2.77735 0.00000 0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 0.00001 0.00001 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00001 0.00001 2.98079 R26 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74562 0.00000 0.00000 0.00002 0.00002 2.74563 R29 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00001 -0.00001 2.51867 R32 2.79271 -0.00000 -0.00000 0.00000 0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R41 2.64609 -0.00000 0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00001 2.71732 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00001 -0.00001 1.79478 A4 1.79501 0.00000 0.00000 0.00001 0.00001 1.79501 A5 1.91220 -0.00000 -0.00000 -0.00001 -0.00001 1.91220 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09747 A7 2.27350 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15963 -0.00000 0.00000 0.00000 0.00000 2.15964 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92419 0.00000 0.00000 0.00001 0.00001 1.92420 A13 2.21697 -0.00000 0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00001 -0.00001 2.14201 A15 1.92404 0.00000 0.00000 0.00000 0.00000 1.92405 A16 1.88822 -0.00000 0.00000 0.00000 0.00000 1.88823 A17 1.90417 -0.00000 0.00000 0.00000 0.00000 1.90418 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96320 A19 1.87323 -0.00000 -0.00000 -0.00001 -0.00001 1.87323 A20 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 -0.00001 -0.00001 1.97950 A22 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A23 2.00206 0.00000 -0.00000 -0.00001 -0.00001 2.00205 A24 2.11731 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10861 -0.00000 0.00000 0.00001 0.00001 2.10861 A26 2.03184 -0.00000 0.00000 0.00002 0.00002 2.03186 A27 2.14731 0.00000 0.00000 0.00001 0.00001 2.14731 A28 1.94764 0.00000 -0.00000 -0.00001 -0.00001 1.94763 A29 2.07649 0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.10661 -0.00000 -0.00000 -0.00002 -0.00002 2.10660 A31 2.10008 0.00000 0.00000 0.00001 0.00001 2.10008 A32 2.08542 0.00000 -0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 0.00000 0.00001 0.00001 2.10964 A35 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A36 2.08177 -0.00000 -0.00000 -0.00001 -0.00001 2.08176 A37 2.01782 -0.00000 -0.00000 -0.00000 -0.00000 2.01782 A38 2.06518 -0.00000 -0.00000 -0.00001 -0.00001 2.06517 A39 2.18079 0.00000 0.00000 0.00001 0.00001 2.18080 A40 2.15296 0.00000 0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 A42 2.12883 -0.00000 0.00000 -0.00000 -0.00000 2.12883 A43 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08532 A44 2.18386 0.00000 -0.00000 -0.00000 -0.00000 2.18386 A45 2.03210 0.00000 0.00000 0.00001 0.00001 2.03210 A46 2.12829 0.00000 0.00000 0.00000 0.00000 2.12829 A47 1.93502 0.00000 0.00000 0.00001 0.00001 1.93503 A48 1.94958 -0.00000 -0.00000 -0.00000 -0.00000 1.94958 A49 1.99285 -0.00000 -0.00000 -0.00000 -0.00000 1.99285 A50 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A52 1.93215 -0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.09990 0.00000 0.00000 0.00001 0.00001 2.09992 A54 2.25113 -0.00000 -0.00000 -0.00002 -0.00002 2.25111 A55 1.99649 0.00000 -0.00000 -0.00000 -0.00000 1.99649 A56 2.07837 0.00000 0.00000 0.00001 0.00001 2.07838 A57 2.20832 -0.00000 -0.00000 -0.00001 -0.00001 2.20831 A58 2.11660 -0.00000 -0.00000 -0.00000 -0.00000 2.11660 A59 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 -0.00000 0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A62 2.10130 -0.00000 0.00000 0.00001 0.00001 2.10131 A63 2.07525 0.00000 -0.00000 -0.00001 -0.00001 2.07525 A64 2.08710 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08729 0.00000 0.00000 -0.00000 -0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 0.00000 0.00000 3.14169 A77 3.14164 -0.00000 0.00000 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D19 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D20 -0.82722 -0.00000 -0.00000 -0.00004 -0.00004 -0.82726 D21 -2.98056 -0.00000 -0.00000 -0.00004 -0.00004 -2.98060 D22 1.22567 0.00000 -0.00000 -0.00004 -0.00004 1.22562 D23 2.30627 -0.00000 0.00000 -0.00003 -0.00003 2.30624 D24 0.15292 -0.00000 0.00000 -0.00003 -0.00003 0.15290 D25 -1.92404 0.00000 0.00000 -0.00003 -0.00003 -1.92406 D26 -0.00562 -0.00000 -0.00000 -0.00002 -0.00002 -0.00564 D27 -3.13539 -0.00000 -0.00000 0.00001 0.00001 -3.13538 D28 -0.00158 0.00000 0.00000 0.00003 0.00003 -0.00155 D29 -3.13791 0.00000 0.00000 0.00002 0.00002 -3.13788 D30 1.20809 0.00000 0.00000 -0.00000 -0.00000 1.20809 D31 -1.29143 0.00000 0.00000 -0.00000 -0.00000 -1.29144 D32 -2.59554 0.00000 -0.00000 -0.00002 -0.00002 -2.59555 D33 -2.96605 0.00000 0.00000 0.00000 0.00000 -2.96605 D34 0.81761 0.00000 0.00000 0.00000 0.00000 0.81761 D35 -0.48650 -0.00000 -0.00000 -0.00001 -0.00001 -0.48651 D36 -0.86381 0.00000 0.00000 -0.00000 -0.00000 -0.86381 D37 2.91985 0.00000 0.00000 -0.00000 -0.00000 2.91985 D38 1.61575 -0.00000 -0.00000 -0.00002 -0.00002 1.61573 D39 -0.03983 -0.00000 -0.00000 0.00001 0.00001 -0.03982 D40 -2.56006 -0.00000 -0.00000 -0.00003 -0.00003 -2.56009 D41 2.45083 -0.00000 0.00000 0.00000 0.00000 2.45084 D42 -0.06940 -0.00000 -0.00000 -0.00004 -0.00004 -0.06943 D43 0.07408 -0.00000 -0.00000 -0.00001 -0.00001 0.07407 D44 2.66964 0.00000 -0.00000 -0.00001 -0.00001 2.66963 D45 -2.39756 0.00000 0.00000 0.00000 0.00000 -2.39756 D46 0.19800 0.00000 0.00000 0.00000 0.00000 0.19800 D47 -2.86956 -0.00000 -0.00000 -0.00006 -0.00006 -2.86962 D48 0.28714 -0.00000 -0.00000 -0.00006 -0.00006 0.28708 D49 -0.28055 -0.00000 -0.00000 -0.00002 -0.00002 -0.28057 D50 2.87615 0.00000 -0.00000 -0.00002 -0.00002 2.87613 D51 2.30013 -0.00000 -0.00000 -0.00007 -0.00007 2.30006 D52 -0.82635 -0.00000 -0.00000 -0.00007 -0.00007 -0.82642 D53 0.06116 -0.00000 0.00000 0.00008 0.00008 0.06124 D54 3.06601 0.00000 0.00000 0.00007 0.00007 3.06608 D55 -2.48519 0.00000 0.00000 0.00003 0.00003 -2.48516 D56 0.51965 0.00000 0.00000 0.00002 0.00002 0.51968 D57 1.22830 -0.00000 0.00000 0.00007 0.00007 1.22838 D58 -2.05004 0.00000 0.00000 0.00007 0.00007 -2.04997 D59 -0.20680 -0.00000 0.00000 0.00004 0.00004 -0.20676 D60 -2.55869 -0.00000 0.00000 0.00003 0.00004 -2.55865 D61 2.32188 -0.00000 -0.00000 -0.00001 -0.00001 2.32187 D62 -0.03001 -0.00000 -0.00000 -0.00002 -0.00002 -0.03003 D63 3.13388 0.00000 0.00000 -0.00000 -0.00000 3.13388 D64 -0.21012 -0.00000 0.00000 0.00001 0.00001 -0.21010 D65 -0.02292 0.00000 0.00000 -0.00001 -0.00001 -0.02293 D66 2.91627 -0.00000 0.00000 0.00001 0.00001 2.91627 D67 -2.83403 -0.00000 0.00000 0.00002 0.00002 -2.83401 D68 0.50738 0.00000 0.00000 0.00002 0.00002 0.50739 D69 0.50585 -0.00000 0.00000 0.00001 0.00001 0.50585 D70 -2.43594 0.00000 0.00000 0.00000 0.00000 -2.43593 D71 -0.27011 -0.00000 -0.00000 -0.00001 -0.00001 -0.27012 D72 2.65668 -0.00000 -0.00000 -0.00001 -0.00001 2.65667 D73 2.74735 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0.00458 0.00000 -0.00000 -0.00002 -0.00002 0.00456 D92 -3.13170 -0.00000 -0.00000 -0.00002 -0.00002 -3.13172 D93 3.13674 -0.00000 -0.00000 -0.00001 -0.00001 3.13672 D94 -0.00379 -0.00000 0.00000 0.00001 0.00001 -0.00378 D95 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.13911 0.00000 0.00000 0.00002 0.00002 3.13913 D97 -0.00233 -0.00000 0.00000 0.00002 0.00002 -0.00231 D98 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13402 0.00000 0.00000 0.00003 0.00003 3.13405 D100 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00502 D101 -0.00098 0.00000 -0.00000 -0.00001 -0.00001 -0.00100 D102 -3.14108 -0.00000 -0.00000 -0.00001 -0.00001 -3.14109 D103 3.13808 0.00000 0.00000 0.00001 0.00001 3.13808 D104 -0.00202 -0.00000 0.00000 0.00001 0.00001 -0.00201 D105 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D106 -3.14073 -0.00000 -0.00000 -0.00001 -0.00001 -3.14074 D107 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D108 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D109 0.00030 -0.00000 -0.00000 0.00001 0.00001 0.00031 D110 3.14081 -0.00000 -0.00000 -0.00001 -0.00001 3.14080 D111 -3.14015 -0.00000 0.00000 0.00001 0.00001 -3.14014 D112 0.00036 0.00000 -0.00000 -0.00001 -0.00001 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.232844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649310 5.299989 7.297960 2 9 0 -1.111990 7.919235 3.843954 3 9 0 3.888087 9.620470 3.884568 4 8 0 3.115786 5.624281 4.903866 5 1 0 3.257085 5.387578 3.965590 6 7 0 5.254095 7.458751 0.949389 7 7 0 4.347830 6.054463 2.457113 8 7 0 4.950358 7.089287 3.081303 9 7 0 2.054768 7.542587 8.479397 10 7 0 -0.391168 9.414494 15.446016 11 6 0 4.553228 6.321940 1.180061 12 6 0 5.482211 7.915732 2.169039 13 6 0 4.939610 7.173798 4.533760 14 6 0 3.540208 6.926815 5.063308 15 6 0 2.419443 8.004991 4.927803 16 6 0 1.063700 7.508319 4.596279 17 6 0 0.116936 8.358627 4.155777 18 6 0 0.344945 9.789999 4.256674 19 6 0 1.632438 10.179397 4.202763 20 6 0 2.658135 9.344033 4.365643 21 6 0 3.076234 7.577523 6.296739 22 6 0 2.297369 6.917403 7.365204 23 6 0 1.011265 5.521782 8.873260 24 6 0 1.324772 6.764760 9.351563 25 6 0 0.953793 7.318421 10.667679 26 6 0 0.292032 6.537670 11.625032 27 6 0 -0.057068 7.071870 12.854958 28 6 0 0.257818 8.405301 13.143957 29 6 0 0.921736 9.195024 12.199073 30 6 0 1.265193 8.650075 10.970892 31 6 0 -0.101724 8.964260 14.419094 32 1 0 4.184429 5.675137 0.397244 33 1 0 6.010548 8.819211 2.436976 34 1 0 0.834890 6.457531 4.724243 35 1 0 -0.486918 10.425797 4.554682 36 1 0 3.703408 8.371739 6.689400 37 1 0 0.448331 4.732565 9.349600 38 1 0 0.049127 5.501725 11.415523 39 1 0 -0.568725 6.464182 13.592605 40 1 0 1.163243 10.226554 12.429653 41 1 0 1.778817 9.252293 10.231161 42 1 0 5.326261 8.148634 4.819771 43 1 0 5.585156 6.391755 4.942429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139590 0.000000 3 F 5.943898 5.281725 0.000000 4 O 2.826199 4.925883 4.195825 0.000000 5 H 3.700987 5.051029 4.280432 0.977934 0.000000 6 N 7.613086 7.008395 3.892850 4.855465 4.168366 7 N 5.593303 5.933830 3.868513 2.773011 1.977363 8 N 5.646122 6.166240 2.860165 2.972143 2.558310 9 N 2.566989 5.626504 5.365735 4.194053 5.144325 10 N 9.353262 11.720206 12.329701 11.738883 12.701417 11 C 6.848782 6.460834 4.317067 4.052122 3.211260 12 C 6.916579 6.803591 2.896619 4.281354 3.817112 13 C 4.688073 6.136234 2.741050 2.421635 2.518788 14 C 3.348989 4.910669 2.960781 1.379185 1.911648 15 C 3.678013 3.695011 2.419716 2.480574 2.911760 16 C 3.538183 2.338476 3.597899 2.802725 3.115485 17 C 4.645078 1.341849 3.985898 4.126668 4.327105 18 C 5.577721 2.406815 3.566659 5.044762 5.286454 19 C 5.778334 3.573369 2.345549 4.841586 5.065299 20 C 5.096126 4.063994 1.349309 3.786250 4.021482 21 C 2.868050 4.865608 3.263634 2.399337 3.203564 22 C 1.743711 5.002659 4.685273 2.898303 3.849519 23 C 1.714020 5.962374 7.068408 4.493952 5.398791 24 C 2.543259 6.132241 6.679349 4.928533 5.885506 25 C 3.989087 7.154835 7.740808 6.384816 7.345156 26 C 4.700809 8.026529 9.074693 7.347240 8.293449 27 C 6.077131 9.112030 10.125587 8.682303 9.635420 28 C 6.764236 9.412900 10.019569 9.154297 10.116554 29 C 6.302505 8.693199 8.838057 8.413330 9.367003 30 C 4.986086 7.548402 7.618217 7.027726 7.980337 31 C 8.197778 10.674564 11.283858 10.585245 11.547728 32 H 7.361212 6.705806 5.273983 4.631870 3.698073 33 H 7.418523 7.315743 2.691167 4.967170 4.657717 34 H 2.937210 2.588789 4.475628 2.434966 2.754520 35 H 6.193783 2.679310 4.498696 6.012983 6.304620 36 H 3.745038 5.611540 3.075796 3.328958 4.064919 37 H 2.444084 6.549932 8.098772 5.260706 6.107840 38 H 4.422173 8.032510 9.403030 7.198688 8.112061 39 H 6.774776 9.871602 11.138731 9.474980 10.415149 40 H 7.130328 9.176853 8.989471 9.034977 9.971972 41 H 4.923529 7.136541 6.698046 6.582555 7.508573 42 H 5.270310 6.515821 2.260365 3.356431 3.554511 43 H 4.715015 6.956408 3.797856 2.586173 2.717076 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184907 1.350375 0.000000 9 N 8.181916 6.613664 6.142421 0.000000 10 N 15.679481 14.228827 13.668380 7.617114 0.000000 11 C 1.355273 1.320831 2.088362 7.811056 15.411957 12 C 1.322277 2.198665 1.340935 7.190773 14.595238 13 C 3.609407 2.432197 1.454954 4.901669 12.349706 14 C 4.488285 2.864526 2.437881 3.775628 11.377385 15 C 4.915426 3.691550 3.263986 3.600087 10.978116 16 C 5.555329 4.180340 4.192476 4.007742 11.111568 17 C 6.122182 5.108336 5.111525 4.807785 11.350882 18 C 6.361808 5.763309 5.466732 5.079935 11.219815 19 C 5.576985 5.237912 4.670658 5.041897 11.449489 20 C 4.686587 4.161590 3.462326 4.531250 11.492514 21 C 5.775062 4.321967 3.753631 2.410105 9.955230 22 C 7.085053 5.388731 5.041796 1.300437 8.874864 23 C 9.194629 7.251439 7.177764 2.308177 7.766669 24 C 9.301491 7.561538 7.250266 1.377891 6.863519 25 C 10.628145 8.973878 8.577770 2.459873 5.388409 26 C 11.808464 10.036619 9.746773 3.743276 4.831439 27 C 13.042267 11.338141 10.981756 4.881287 3.509001 28 C 13.212351 11.681749 11.180734 5.072615 2.595984 29 C 12.179466 10.793843 10.188114 4.224962 3.509205 30 C 10.851780 9.419357 8.846588 2.838575 4.832660 31 C 14.573412 13.090243 12.553269 6.477007 1.158040 32 H 2.151820 2.100868 3.129000 8.564112 16.167387 33 H 2.153134 3.226278 2.128802 7.334086 14.511081 34 H 5.897571 4.200368 4.476097 4.094707 11.189426 35 H 7.400049 6.847126 6.547298 5.493310 10.938604 36 H 6.015473 4.867988 4.027149 2.570913 9.722716 37 H 10.054403 8.028692 8.069320 3.351734 7.732497 38 H 11.851651 9.951758 9.798043 4.099824 5.634580 39 H 13.955119 12.179474 11.888587 5.847271 3.488695 40 H 12.497691 11.269405 10.562970 4.858294 3.489138 41 H 10.072023 8.789867 8.115278 2.463315 5.650651 42 H 3.932048 3.305304 2.070215 4.945991 12.132951 43 H 4.146378 2.796702 2.086459 5.128177 12.457076 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481703 2.537083 0.000000 14 C 4.058534 3.623000 1.516491 0.000000 15 C 4.629392 4.123020 2.682795 1.561070 0.000000 16 C 5.025420 5.057739 3.890822 2.586380 1.481429 17 C 5.716963 5.738420 4.980449 3.820012 2.454103 18 C 6.261200 5.853426 5.294547 4.365568 2.817837 19 C 5.705061 4.907236 4.481135 3.867740 2.423448 20 C 4.782506 3.852340 3.153302 2.666033 1.471745 21 C 5.471599 4.789678 2.596778 1.469709 1.577368 22 C 6.610558 6.175760 3.881269 2.616001 2.671830 23 C 8.507119 8.406363 6.082130 4.783869 4.869900 24 C 8.797299 8.378406 6.037018 4.829446 4.722937 25 C 10.196265 9.648328 7.316598 6.184810 5.963697 26 C 11.282808 10.874411 8.502398 7.332005 7.178564 27 C 12.574596 12.065844 9.706674 8.583196 8.357249 28 C 12.881217 12.164817 9.877816 8.846292 8.505178 29 C 11.952447 11.092164 8.887389 7.932232 7.518689 30 C 10.587340 9.787498 7.557605 6.560859 6.186061 31 C 14.280142 13.503466 11.240135 10.244295 9.867173 32 H 1.080356 3.137478 4.463972 4.873795 5.391601 33 H 3.152773 1.080372 2.872420 4.072022 4.445583 34 H 5.138643 5.500274 4.171096 2.766575 2.224157 35 H 7.323440 6.900885 6.326384 5.359041 3.800849 36 H 5.939419 4.879113 2.758630 2.181425 2.210497 37 H 9.279960 9.329146 7.023070 5.722476 5.843487 38 H 11.212688 10.992875 8.606469 7.387095 7.346785 39 H 13.428548 13.008409 10.625817 9.478727 9.294194 40 H 12.381088 11.369854 9.269594 8.414349 7.924086 41 H 9.909931 8.972142 6.838942 5.934395 5.485596 42 H 4.145103 2.665509 1.087017 2.177645 2.912370 43 H 3.901944 3.166196 1.093312 2.117242 3.553095 16 17 18 19 20 16 C 0.000000 17 C 1.346635 0.000000 18 C 2.416196 1.452926 0.000000 19 C 2.759162 2.369422 1.346170 0.000000 20 C 2.442389 2.733635 2.358305 1.332822 0.000000 21 C 2.635649 3.735142 4.064093 3.638548 2.650377 22 C 3.088376 4.139062 4.661194 4.591707 3.875055 23 C 4.716105 5.576931 6.322541 6.625162 6.135177 24 C 4.820142 5.567358 6.005833 6.185834 5.769740 25 C 6.075363 6.647347 6.897853 7.102175 6.835462 26 C 7.137296 7.690014 8.054386 8.375496 8.134669 27 C 8.345801 8.795554 9.026646 9.347280 9.198017 28 C 8.632312 8.989405 8.994930 9.218565 9.148854 29 C 7.788942 8.126616 7.985512 8.087958 8.024956 30 C 6.479190 6.917314 6.872191 6.948472 6.786102 31 C 9.998284 10.283496 10.205692 10.433470 10.432302 32 H 5.543591 6.154038 6.824143 6.425184 5.615921 33 H 5.554488 6.156386 6.029327 4.912836 3.903060 34 H 1.082997 2.110160 3.400589 3.841915 3.432886 35 H 3.304213 2.190195 1.088597 2.162459 3.331261 36 H 3.477745 4.391150 4.382795 3.706738 2.727233 37 H 5.538732 6.343023 7.178177 7.586832 7.140637 38 H 7.180381 7.801949 8.350205 8.741362 8.442219 39 H 9.202658 9.649496 9.952661 10.335235 10.190338 40 H 8.292193 8.546399 8.225435 8.240393 8.248745 41 H 5.941778 6.361665 6.167626 6.101027 5.931771 42 H 4.316177 5.255669 5.274909 4.260167 2.958735 43 H 4.670129 5.864200 6.283162 5.524248 4.197152 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889554 2.424057 0.000000 24 C 3.613883 2.216950 1.368231 0.000000 25 C 4.865903 3.587806 2.539912 1.475238 0.000000 26 C 6.101129 4.723527 3.020194 2.507346 1.401436 27 C 7.285843 5.975336 4.404319 3.778568 2.422151 28 C 7.450709 6.306155 5.207803 4.267553 2.792425 29 C 6.488122 5.517809 4.955981 3.765227 2.422361 30 C 5.126202 4.131407 3.775017 2.485998 1.400789 31 C 8.831484 7.726749 6.621607 5.705486 4.230369 32 H 6.296921 7.325072 9.051814 9.462809 10.891245 33 H 5.004974 6.456935 8.791566 8.601673 9.775869 34 H 2.958166 3.053686 4.256886 4.663311 6.006638 35 H 4.882978 5.287733 6.704031 6.300435 7.007151 36 H 1.085500 2.132780 4.487665 3.915022 4.949401 37 H 4.931493 3.482856 1.080120 2.213136 2.946095 38 H 6.298751 4.843947 2.718311 2.735409 2.162886 39 H 8.231338 6.870257 5.065245 4.654258 3.406314 40 H 6.949067 6.155109 5.899653 4.635163 3.406708 41 H 4.468537 3.732869 4.043481 2.677249 2.147341 42 H 2.751405 4.143592 6.476907 6.201948 7.348862 43 H 3.087862 4.117729 6.093338 6.142513 7.422043 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407561 1.400255 0.000000 29 C 2.790624 2.428173 1.399018 0.000000 30 C 2.416029 2.790844 2.407681 1.386853 0.000000 31 C 3.721582 2.455536 1.437944 2.455446 3.722536 32 H 11.914610 13.233888 13.614358 12.740406 11.365484 33 H 11.060164 12.182099 12.161606 11.015253 9.765999 34 H 6.922572 8.202532 8.661316 7.960810 6.634232 35 H 8.106426 8.962599 8.855093 7.869932 6.884100 36 H 6.273895 7.337912 7.316728 6.226716 4.934930 37 H 2.908681 4.244445 5.284168 5.315746 4.317723 38 H 1.084471 2.132746 3.385526 3.875030 3.404206 39 H 2.148872 1.084066 2.156943 3.408944 3.874888 40 H 3.874828 3.409117 2.155687 1.084227 2.150271 41 H 3.394493 3.874149 3.393407 2.147219 1.083365 42 H 8.616859 9.731593 9.749208 8.657302 7.387829 43 H 8.526174 9.741939 9.984986 9.069988 7.752707 31 32 33 34 35 31 C 0.000000 32 H 15.026701 0.000000 33 H 13.451843 4.168983 0.000000 34 H 10.057389 5.527610 6.131603 0.000000 35 H 9.979534 7.853314 7.020175 4.186055 0.000000 36 H 8.635872 6.862527 4.858625 3.969185 5.131764 37 H 6.626431 9.746360 9.768485 4.951652 7.501921 38 H 4.586213 11.770016 11.276461 6.804721 8.461972 39 H 2.674241 14.047513 13.163627 8.978754 9.868391 40 H 2.674211 13.214455 11.195114 8.584095 8.048472 41 H 4.599803 10.737268 8.879438 6.247226 6.223590 42 H 11.057816 5.194296 2.568196 4.800143 6.248903 43 H 11.347492 4.809811 3.514370 4.755729 7.300269 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.627744 2.240315 0.000000 39 H 8.339313 4.694252 2.459218 0.000000 40 H 6.545478 6.338907 4.959206 4.302047 0.000000 41 H 4.125954 4.793254 4.296662 4.958208 2.482234 42 H 2.485748 7.482185 8.852019 10.702844 8.919573 43 H 3.242410 6.968719 8.563920 10.616075 9.503553 41 42 43 41 H 0.000000 42 H 6.563960 0.000000 43 H 7.116290 1.780083 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278191 0.0637802 0.0619107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4385216501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000022 0.000021 -0.000012 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2839 1707. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2630 635. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000925 -0.000000288 -0.000002397 2 9 -0.000001184 0.000000628 0.000000030 3 9 0.000000063 0.000000142 0.000001262 4 8 -0.000000215 0.000005153 0.000002926 5 1 0.000000778 -0.000000780 -0.000005931 6 7 -0.000001148 0.000001286 0.000004189 7 7 -0.000002053 0.000000941 0.000001548 8 7 0.000001019 0.000001387 -0.000003484 9 7 -0.000004095 -0.000001046 0.000001519 10 7 -0.000001355 -0.000004108 -0.000001602 11 6 0.000002090 0.000004055 -0.000000299 12 6 0.000001561 0.000002122 0.000000798 13 6 -0.000002305 0.000000038 0.000000183 14 6 0.000000506 -0.000003175 -0.000002199 15 6 -0.000001770 0.000003849 0.000001442 16 6 -0.000002336 0.000000104 -0.000000755 17 6 0.000007387 0.000004766 0.000001305 18 6 0.000000811 -0.000001639 0.000000125 19 6 -0.000007132 0.000001524 0.000001503 20 6 0.000005091 -0.000000150 0.000000427 21 6 -0.000001119 -0.000000142 0.000000352 22 6 0.000000744 -0.000002523 0.000000818 23 6 -0.000001548 0.000002153 0.000000235 24 6 0.000002878 -0.000001865 -0.000002297 25 6 -0.000000564 -0.000000594 -0.000000430 26 6 0.000000604 -0.000002119 0.000000018 27 6 -0.000001616 -0.000000458 -0.000001604 28 6 -0.000000480 -0.000004264 -0.000000827 29 6 -0.000000573 -0.000002263 0.000000984 30 6 -0.000001439 -0.000003020 -0.000000224 31 6 0.000000805 -0.000002291 0.000004590 32 1 0.000000796 0.000003296 -0.000000900 33 1 -0.000000175 0.000002092 -0.000000064 34 1 0.000000481 0.000001238 -0.000000308 35 1 0.000001424 0.000001339 0.000000894 36 1 0.000000664 0.000001346 0.000000428 37 1 -0.000000399 -0.000001847 -0.000002531 38 1 0.000000567 -0.000001290 -0.000001264 39 1 -0.000000510 -0.000002847 -0.000000222 40 1 -0.000000412 -0.000002724 0.000001260 41 1 0.000001042 -0.000001002 0.000000221 42 1 0.000000842 0.000003140 0.000000545 43 1 0.000001350 -0.000000165 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007387 RMS 0.000002129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005432 RMS 0.000001054 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 7.04D-10 DEPred=-2.23D-11 R=-3.15D+01 Trust test=-3.15D+01 RLast= 2.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00146 0.00249 0.00276 0.00593 Eigenvalues --- 0.00767 0.01046 0.01262 0.01429 0.01675 Eigenvalues --- 0.01708 0.01807 0.01839 0.01870 0.01945 Eigenvalues --- 0.02010 0.02063 0.02104 0.02126 0.02148 Eigenvalues --- 0.02161 0.02181 0.02200 0.02257 0.02302 Eigenvalues --- 0.02408 0.02457 0.02637 0.02677 0.03054 Eigenvalues --- 0.03298 0.03455 0.03780 0.04474 0.05117 Eigenvalues --- 0.05326 0.05595 0.06166 0.06477 0.06510 Eigenvalues --- 0.06995 0.07405 0.08703 0.09934 0.11089 Eigenvalues --- 0.11774 0.12863 0.13705 0.13857 0.14546 Eigenvalues --- 0.15037 0.15183 0.15498 0.15790 0.15961 Eigenvalues --- 0.15994 0.16265 0.17441 0.18414 0.20374 Eigenvalues --- 0.20839 0.21628 0.22083 0.22280 0.22468 Eigenvalues --- 0.23164 0.23489 0.23777 0.24050 0.24334 Eigenvalues --- 0.24760 0.25954 0.27072 0.27666 0.28048 Eigenvalues --- 0.28352 0.28731 0.29906 0.30548 0.31578 Eigenvalues --- 0.32203 0.32935 0.33553 0.34009 0.34315 Eigenvalues --- 0.34748 0.35071 0.35238 0.35289 0.35402 Eigenvalues --- 0.35477 0.35547 0.35820 0.35888 0.35970 Eigenvalues --- 0.36167 0.36797 0.38269 0.39356 0.41104 Eigenvalues --- 0.42645 0.43131 0.44696 0.45467 0.45874 Eigenvalues --- 0.46024 0.47420 0.47529 0.48499 0.49483 Eigenvalues --- 0.49652 0.50546 0.51108 0.51927 0.52607 Eigenvalues --- 0.52950 0.54847 0.55918 0.59590 0.60433 Eigenvalues --- 0.62212 0.67205 1.29071 Eigenvalue 1 is 5.81D-07 Eigenvector: D88 D87 D86 D85 D75 1 0.47651 0.47173 0.45485 0.45007 -0.11974 D76 D79 D77 D80 D78 1 -0.10981 -0.09683 -0.08946 -0.08691 -0.07953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.23981850D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98127. Iteration 1 RMS(Cart)= 0.00031849 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29514 -0.00000 -0.00001 -0.00001 -0.00001 3.29512 R2 3.23903 0.00000 0.00001 0.00000 0.00001 3.23904 R3 2.53573 0.00000 0.00001 0.00000 0.00001 2.53574 R4 2.54982 -0.00000 -0.00000 -0.00001 -0.00001 2.54981 R5 1.84803 0.00001 0.00001 -0.00000 0.00001 1.84804 R6 2.60628 -0.00000 -0.00001 0.00001 -0.00000 2.60628 R7 2.56109 -0.00000 -0.00001 -0.00000 -0.00001 2.56108 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 0.00000 -0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00001 0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 0.00001 0.00000 2.74947 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60384 -0.00000 -0.00001 0.00000 -0.00001 2.60383 R15 2.18838 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05416 0.00000 0.00001 0.00000 0.00001 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R21 2.94999 -0.00000 0.00002 -0.00004 -0.00002 2.94998 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00001 -0.00000 -0.00001 2.79949 R24 2.78119 -0.00000 -0.00000 0.00000 0.00000 2.78120 R25 2.98079 -0.00000 -0.00001 0.00002 0.00001 2.98080 R26 2.54477 -0.00000 -0.00000 -0.00001 -0.00001 2.54476 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74563 -0.00000 -0.00002 0.00002 0.00000 2.74564 R29 2.54389 -0.00000 -0.00000 -0.00001 -0.00001 2.54388 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.51867 0.00000 0.00001 -0.00001 0.00000 2.51867 R32 2.79271 -0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 0.00000 0.00000 0.00000 0.00001 2.78780 R37 2.64833 -0.00000 -0.00000 0.00000 0.00000 2.64833 R38 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R39 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 -0.00000 -0.00000 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 -0.00000 1.55367 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00001 0.00001 1.79479 A4 1.79501 -0.00000 -0.00001 0.00000 -0.00000 1.79501 A5 1.91220 0.00000 0.00001 -0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 0.00001 0.00001 2.09747 A7 2.27350 -0.00000 -0.00000 -0.00001 -0.00001 2.27349 A8 1.94956 0.00000 0.00000 0.00001 0.00001 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 -0.00000 1.99857 A10 2.15964 -0.00000 -0.00000 0.00000 -0.00000 2.15963 A11 2.12498 0.00000 0.00000 0.00000 0.00001 2.12499 A12 1.92420 -0.00000 -0.00001 -0.00000 -0.00001 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 -0.00000 2.21697 A14 2.14201 0.00000 0.00001 0.00000 0.00001 2.14202 A15 1.92405 -0.00000 -0.00000 -0.00000 -0.00001 1.92404 A16 1.88823 0.00000 -0.00000 -0.00000 -0.00001 1.88822 A17 1.90418 0.00000 -0.00000 -0.00000 -0.00000 1.90417 A18 1.96320 0.00000 0.00000 0.00001 0.00001 1.96322 A19 1.87323 0.00000 0.00001 -0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 0.00000 0.00001 1.91040 A21 1.97950 0.00000 0.00001 -0.00002 -0.00001 1.97948 A22 2.00568 -0.00000 -0.00000 -0.00001 -0.00001 2.00567 A23 2.00205 0.00000 0.00001 0.00001 0.00001 2.00207 A24 2.11732 -0.00000 -0.00000 0.00003 0.00002 2.11734 A25 2.10861 -0.00000 -0.00001 -0.00000 -0.00001 2.10861 A26 2.03186 -0.00000 -0.00002 0.00001 -0.00001 2.03186 A27 2.14731 -0.00000 -0.00001 -0.00001 -0.00002 2.14730 A28 1.94763 0.00000 0.00001 0.00000 0.00001 1.94764 A29 2.07649 -0.00000 0.00000 -0.00003 -0.00003 2.07647 A30 2.10660 -0.00000 0.00002 0.00001 0.00003 2.10663 A31 2.10008 -0.00000 -0.00001 -0.00000 -0.00001 2.10008 A32 2.08541 0.00000 0.00000 -0.00000 0.00000 2.08541 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10964 -0.00000 -0.00001 0.00001 -0.00000 2.10964 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00001 2.07425 A36 2.08176 0.00000 0.00001 0.00000 0.00001 2.08177 A37 2.01782 0.00000 0.00000 -0.00002 -0.00001 2.01780 A38 2.06517 0.00000 0.00001 0.00001 0.00001 2.06518 A39 2.18080 -0.00000 -0.00001 0.00001 -0.00000 2.18080 A40 2.15296 -0.00000 -0.00000 0.00002 0.00002 2.15298 A41 2.06056 -0.00000 -0.00000 0.00001 0.00001 2.06057 A42 2.12883 0.00000 0.00000 -0.00000 0.00000 2.12883 A43 2.08532 -0.00000 -0.00000 -0.00001 -0.00002 2.08530 A44 2.18386 0.00000 0.00000 -0.00002 -0.00001 2.18384 A45 2.03210 -0.00000 -0.00001 0.00002 0.00001 2.03211 A46 2.12829 -0.00000 -0.00000 -0.00001 -0.00001 2.12828 A47 1.93503 0.00000 -0.00001 0.00000 -0.00000 1.93502 A48 1.94958 0.00000 0.00000 0.00001 0.00002 1.94960 A49 1.99285 0.00000 0.00000 -0.00000 -0.00000 1.99285 A50 2.19237 0.00000 0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 -0.00000 0.00000 0.00000 2.09789 A52 1.93215 0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09992 -0.00000 -0.00001 -0.00001 -0.00003 2.09989 A54 2.25111 0.00000 0.00002 0.00001 0.00003 2.25114 A55 1.99649 0.00000 0.00000 -0.00001 -0.00000 1.99648 A56 2.07838 -0.00000 -0.00001 -0.00000 -0.00001 2.07837 A57 2.20831 0.00000 0.00001 0.00001 0.00002 2.20832 A58 2.11660 0.00000 0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A60 2.07912 -0.00000 -0.00000 -0.00000 -0.00001 2.07912 A61 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10131 -0.00000 -0.00001 -0.00000 -0.00001 2.10130 A63 2.07525 0.00000 0.00001 -0.00000 0.00000 2.07525 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A68 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00001 2.09337 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A75 2.09864 0.00000 -0.00000 0.00000 -0.00000 2.09864 A76 3.14169 -0.00000 -0.00000 0.00003 0.00003 3.14172 A77 3.14167 -0.00000 -0.00003 0.00001 -0.00002 3.14165 D1 0.00858 0.00000 -0.00000 -0.00000 -0.00001 0.00857 D2 3.13758 0.00000 0.00002 -0.00001 0.00001 3.13759 D3 -0.00894 -0.00000 -0.00001 0.00000 -0.00001 -0.00895 D4 3.13215 -0.00000 0.00000 0.00005 0.00005 3.13220 D5 -0.89828 0.00000 -0.00000 -0.00005 -0.00006 -0.89834 D6 1.64393 0.00000 -0.00000 -0.00005 -0.00005 1.64388 D7 2.86347 -0.00000 -0.00001 -0.00003 -0.00004 2.86342 D8 -0.00673 0.00000 0.00001 0.00000 0.00001 -0.00672 D9 3.13458 -0.00000 0.00000 0.00000 0.00001 3.13459 D10 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00549 D11 -3.13146 0.00000 0.00002 0.00000 0.00002 -3.13144 D12 -0.00132 0.00000 0.00001 0.00001 0.00001 -0.00131 D13 3.13372 -0.00000 -0.00001 -0.00003 -0.00004 3.13368 D14 0.00508 -0.00000 -0.00001 -0.00000 -0.00001 0.00507 D15 -3.13623 -0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00280 -0.00000 -0.00000 -0.00001 -0.00001 -0.00281 D17 3.13438 -0.00000 -0.00002 -0.00001 -0.00003 3.13435 D18 -3.13697 0.00000 0.00001 0.00004 0.00005 -3.13692 D19 0.00021 -0.00000 -0.00000 0.00004 0.00003 0.00024 D20 -0.82726 0.00000 0.00004 0.00009 0.00013 -0.82713 D21 -2.98060 0.00000 0.00004 0.00008 0.00012 -2.98048 D22 1.22562 0.00000 0.00004 0.00008 0.00012 1.22574 D23 2.30624 -0.00000 0.00003 0.00004 0.00006 2.30631 D24 0.15290 0.00000 0.00003 0.00003 0.00006 0.15296 D25 -1.92406 -0.00000 0.00003 0.00003 0.00006 -1.92400 D26 -0.00564 0.00000 0.00002 0.00001 0.00002 -0.00561 D27 -3.13538 -0.00000 -0.00001 0.00001 0.00001 -3.13538 D28 -0.00155 -0.00000 -0.00003 -0.00001 -0.00004 -0.00158 D29 -3.13788 -0.00000 -0.00002 -0.00003 -0.00005 -3.13794 D30 1.20809 -0.00000 0.00000 -0.00001 -0.00000 1.20809 D31 -1.29144 0.00000 0.00000 0.00001 0.00001 -1.29143 D32 -2.59555 0.00000 0.00002 -0.00002 -0.00001 -2.59556 D33 -2.96605 -0.00000 -0.00000 -0.00001 -0.00001 -2.96606 D34 0.81761 -0.00000 -0.00000 0.00000 -0.00000 0.81761 D35 -0.48651 -0.00000 0.00001 -0.00003 -0.00002 -0.48652 D36 -0.86381 0.00000 0.00000 -0.00000 0.00000 -0.86381 D37 2.91985 0.00000 0.00000 0.00001 0.00001 2.91986 D38 1.61573 0.00000 0.00002 -0.00002 -0.00000 1.61573 D39 -0.03982 0.00000 -0.00001 0.00006 0.00005 -0.03977 D40 -2.56009 0.00000 0.00003 0.00004 0.00007 -2.56002 D41 2.45084 0.00000 -0.00000 0.00004 0.00004 2.45087 D42 -0.06943 0.00000 0.00004 0.00003 0.00006 -0.06937 D43 0.07407 0.00000 0.00001 -0.00001 0.00001 0.07407 D44 2.66963 0.00000 0.00001 0.00002 0.00003 2.66966 D45 -2.39756 -0.00000 -0.00000 0.00002 0.00002 -2.39754 D46 0.19800 -0.00000 -0.00000 0.00005 0.00005 0.19805 D47 -2.86962 0.00000 0.00006 -0.00004 0.00002 -2.86960 D48 0.28708 0.00000 0.00006 -0.00003 0.00003 0.28711 D49 -0.28057 -0.00000 0.00002 -0.00003 -0.00001 -0.28058 D50 2.87613 -0.00000 0.00002 -0.00002 -0.00000 2.87613 D51 2.30006 0.00000 0.00007 -0.00005 0.00003 2.30009 D52 -0.82642 0.00000 0.00007 -0.00003 0.00004 -0.82639 D53 0.06124 -0.00000 -0.00008 0.00007 -0.00000 0.06123 D54 3.06608 -0.00000 -0.00007 0.00004 -0.00003 3.06605 D55 -2.48516 0.00000 -0.00003 0.00005 0.00002 -2.48514 D56 0.51968 -0.00000 -0.00002 0.00002 -0.00001 0.51967 D57 1.22838 0.00000 -0.00007 0.00008 0.00001 1.22838 D58 -2.04997 -0.00000 -0.00007 0.00005 -0.00002 -2.04999 D59 -0.20676 -0.00000 -0.00004 0.00006 0.00002 -0.20674 D60 -2.55865 -0.00000 -0.00003 0.00005 0.00001 -2.55864 D61 2.32187 0.00000 0.00001 0.00004 0.00005 2.32192 D62 -0.03003 0.00000 0.00002 0.00003 0.00005 -0.02998 D63 3.13388 0.00000 0.00000 0.00001 0.00001 3.13389 D64 -0.21010 -0.00000 -0.00001 0.00002 0.00001 -0.21009 D65 -0.02293 0.00000 0.00001 -0.00001 -0.00000 -0.02293 D66 2.91627 -0.00000 -0.00001 0.00001 0.00000 2.91627 D67 -2.83401 -0.00000 -0.00002 0.00002 -0.00000 -2.83401 D68 0.50739 -0.00000 -0.00002 0.00002 0.00001 0.50740 D69 0.50585 0.00000 -0.00001 -0.00000 -0.00001 0.50584 D70 -2.43593 0.00000 -0.00000 0.00001 0.00000 -2.43593 D71 -0.27012 0.00000 0.00001 -0.00001 -0.00000 -0.27012 D72 2.65667 0.00000 0.00001 -0.00002 -0.00001 2.65665 D73 2.74734 -0.00000 0.00001 -0.00003 -0.00002 2.74732 D74 -0.25196 0.00000 0.00001 0.00001 0.00001 -0.25195 D75 -0.11178 -0.00000 -0.00002 0.00014 0.00011 -0.11167 D76 3.01652 0.00000 0.00000 0.00013 0.00013 3.01665 D77 1.20784 -0.00000 -0.00001 0.00010 0.00009 1.20793 D78 -1.94704 0.00000 0.00002 0.00009 0.00011 -1.94693 D79 -2.72920 -0.00000 -0.00002 0.00011 0.00009 -2.72912 D80 0.39910 0.00000 0.00001 0.00010 0.00011 0.39921 D81 0.00796 0.00000 0.00003 0.00000 0.00003 0.00799 D82 -3.13934 0.00000 0.00002 0.00003 0.00005 -3.13929 D83 -3.13307 0.00000 0.00001 -0.00005 -0.00004 -3.13311 D84 0.00280 -0.00000 0.00000 -0.00002 -0.00002 0.00279 D85 -3.06460 -0.00000 0.00001 -0.00058 -0.00057 -3.06517 D86 0.07835 -0.00000 -0.00001 -0.00058 -0.00059 0.07776 D87 0.08295 0.00000 0.00002 -0.00061 -0.00059 0.08236 D88 -3.05729 -0.00000 0.00000 -0.00061 -0.00061 -3.05790 D89 -3.13569 0.00000 0.00000 -0.00003 -0.00003 -3.13572 D90 0.01122 0.00000 0.00001 -0.00009 -0.00008 0.01113 D91 0.00456 0.00000 0.00002 -0.00003 -0.00001 0.00455 D92 -3.13172 0.00000 0.00002 -0.00008 -0.00006 -3.13178 D93 3.13672 0.00000 0.00001 0.00004 0.00005 3.13677 D94 -0.00378 -0.00000 -0.00001 0.00001 0.00001 -0.00377 D95 -0.00355 0.00000 -0.00000 0.00003 0.00003 -0.00352 D96 3.13913 -0.00000 -0.00002 0.00001 -0.00001 3.13912 D97 -0.00231 -0.00000 -0.00002 0.00001 -0.00002 -0.00232 D98 -3.14138 -0.00000 -0.00000 -0.00002 -0.00002 -3.14140 D99 3.13405 -0.00000 -0.00003 0.00006 0.00004 3.13408 D100 -0.00502 0.00000 -0.00000 0.00004 0.00003 -0.00499 D101 -0.00100 0.00000 0.00001 0.00001 0.00003 -0.00097 D102 -3.14109 0.00000 0.00001 0.00001 0.00002 -3.14107 D103 3.13808 -0.00000 -0.00001 0.00004 0.00003 3.13811 D104 -0.00201 -0.00000 -0.00001 0.00004 0.00003 -0.00199 D105 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D106 -3.14074 0.00000 0.00001 -0.00000 0.00001 -3.14073 D107 -3.14110 0.00000 0.00000 -0.00001 -0.00000 -3.14110 D108 -0.00064 0.00000 0.00001 0.00000 0.00001 -0.00063 D109 0.00031 -0.00000 -0.00001 -0.00001 -0.00002 0.00029 D110 3.14080 0.00000 0.00001 0.00001 0.00002 3.14082 D111 -3.14014 -0.00000 -0.00001 -0.00002 -0.00003 -3.14017 D112 0.00035 0.00000 0.00001 -0.00000 0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001784 0.000006 NO RMS Displacement 0.000318 0.000004 NO Predicted change in Energy=-8.575189D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649649 5.299891 7.298064 2 9 0 -1.112038 7.918912 3.844119 3 9 0 3.887929 9.620456 3.884417 4 8 0 3.115901 5.624309 4.903879 5 1 0 3.257157 5.387629 3.965584 6 7 0 5.254036 7.458856 0.949382 7 7 0 4.347745 6.054599 2.457111 8 7 0 4.950366 7.089375 3.081295 9 7 0 2.054734 7.542616 8.479376 10 7 0 -0.391194 9.414590 15.445960 11 6 0 4.553116 6.322084 1.180056 12 6 0 5.482231 7.915810 2.169026 13 6 0 4.939640 7.173899 4.533755 14 6 0 3.540256 6.926863 5.063318 15 6 0 2.419425 8.004959 4.927824 16 6 0 1.063706 7.508179 4.596380 17 6 0 0.116878 8.358402 4.155867 18 6 0 0.344796 9.789798 4.256658 19 6 0 1.632261 10.179259 4.202673 20 6 0 2.658024 9.343980 4.365573 21 6 0 3.076279 7.577560 6.296755 22 6 0 2.297476 6.917393 7.365234 23 6 0 1.011505 5.521695 8.873329 24 6 0 1.324835 6.764741 9.351573 25 6 0 0.953789 7.318432 10.667661 26 6 0 0.291520 6.537860 11.624808 27 6 0 -0.057602 7.072078 12.854720 28 6 0 0.257791 8.405343 13.143923 29 6 0 0.922207 9.194889 12.199244 30 6 0 1.265663 8.649931 10.971066 31 6 0 -0.101749 8.964314 14.419058 32 1 0 4.184258 5.675318 0.397238 33 1 0 6.010617 8.819265 2.436949 34 1 0 0.834969 6.457388 4.724419 35 1 0 -0.487088 10.425573 4.554661 36 1 0 3.703403 8.371832 6.689386 37 1 0 0.448701 4.732395 9.349688 38 1 0 0.048190 5.502052 11.415126 39 1 0 -0.569669 6.464534 13.592202 40 1 0 1.164108 10.226290 12.429985 41 1 0 1.779691 9.252011 10.231502 42 1 0 5.326263 8.148758 4.819741 43 1 0 5.585224 6.391882 4.942419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139643 0.000000 3 F 5.943918 5.281718 0.000000 4 O 2.826175 4.925826 4.195774 0.000000 5 H 3.700973 5.050942 4.280337 0.977940 0.000000 6 N 7.613049 7.008428 3.892711 4.855433 4.168331 7 N 5.593222 5.933690 3.868329 2.772952 1.977302 8 N 5.646071 6.166261 2.860096 2.972119 2.558292 9 N 2.566984 5.626336 5.365787 4.194062 5.144327 10 N 9.353288 11.720042 12.329742 11.738885 12.701413 11 C 6.848724 6.460732 4.316862 4.052078 3.211212 12 C 6.916556 6.803700 2.896582 4.281345 3.817103 13 C 4.688001 6.136241 2.741054 2.421621 2.518795 14 C 3.348959 4.910647 2.960764 1.379183 1.911650 15 C 3.678041 3.695003 2.419718 2.480553 2.911720 16 C 3.538215 2.338474 3.597893 2.802682 3.115423 17 C 4.645135 1.341855 3.985886 4.126611 4.327014 18 C 5.577819 2.406817 3.566655 5.044722 5.286366 19 C 5.778406 3.573360 2.345546 4.841533 5.065196 20 C 5.096173 4.064001 1.349302 3.786208 4.021400 21 C 2.868043 4.865588 3.263675 2.399346 3.203571 22 C 1.743704 5.002607 4.685315 2.898302 3.849517 23 C 1.714026 5.962302 7.068444 4.493946 5.398786 24 C 2.543263 6.132089 6.679398 4.928538 5.885506 25 C 3.989099 7.154645 7.740858 6.384823 7.345157 26 C 4.700829 8.025983 9.074702 7.347285 8.293476 27 C 6.077152 9.111526 10.125600 8.682340 9.635441 28 C 6.764257 9.412726 10.019623 9.154304 10.116555 29 C 6.302519 8.693353 8.838154 8.413304 9.366983 30 C 4.986096 7.548592 7.618320 7.027697 7.980315 31 C 8.197801 10.674404 11.283914 10.585251 11.547728 32 H 7.361154 6.705628 5.273741 4.631824 3.698023 33 H 7.418522 7.315940 2.691260 4.967179 4.657723 34 H 2.937202 2.588787 4.475619 2.434928 2.754489 35 H 6.193910 2.679325 4.498690 6.012954 6.304543 36 H 3.745026 5.611520 3.075868 3.328976 4.064935 37 H 2.444072 6.549892 8.098803 5.260673 6.107809 38 H 4.422187 8.031656 9.403001 7.198760 8.112104 39 H 6.774801 9.870892 11.138721 9.475039 10.415185 40 H 7.130342 9.177251 8.989604 9.034933 9.971939 41 H 4.923537 7.137080 6.698202 6.582495 7.508533 42 H 5.270258 6.515857 2.260428 3.356430 3.554520 43 H 4.714898 6.956393 3.797877 2.586157 2.717098 6 7 8 9 10 6 N 0.000000 7 N 2.250899 0.000000 8 N 2.184900 1.350377 0.000000 9 N 8.181892 6.613605 6.142425 0.000000 10 N 15.679423 14.228748 13.668351 7.617095 0.000000 11 C 1.355267 1.320831 2.088361 7.810997 15.411872 12 C 1.322275 2.198671 1.340937 7.190795 14.595220 13 C 3.609401 2.432205 1.454956 4.901689 12.349684 14 C 4.488266 2.864472 2.437875 3.775629 11.377360 15 C 4.915410 3.691442 3.263989 3.600039 10.978061 16 C 5.555348 4.180224 4.192493 4.007616 11.111459 17 C 6.122183 5.108180 5.111530 4.807653 11.350765 18 C 6.361762 5.763131 5.466721 5.079869 11.219756 19 C 5.576895 5.237715 4.670620 5.041880 11.449480 20 C 4.686505 4.161419 3.462289 4.531252 11.492506 21 C 5.775042 4.321909 3.753625 2.410106 9.955200 22 C 7.085026 5.388663 5.041779 1.300438 8.874856 23 C 9.194597 7.251369 7.177737 2.308170 7.766703 24 C 9.301464 7.561475 7.250258 1.377886 6.863527 25 C 10.628113 8.973814 8.577764 2.459864 5.388414 26 C 11.808452 10.036592 9.746826 3.743288 4.831446 27 C 13.042246 11.338105 10.981797 4.881292 3.509013 28 C 13.212310 11.681681 11.180720 5.072603 2.595984 29 C 12.179407 10.793743 10.188044 4.224931 3.509195 30 C 10.851725 9.419257 8.846516 2.838538 4.832655 31 C 14.573367 13.090172 12.553251 6.476995 1.158039 32 H 2.151812 2.100870 3.129000 8.564031 16.167280 33 H 2.153133 3.226286 2.128810 7.334150 14.511098 34 H 5.897627 4.200300 4.476132 4.094539 11.189279 35 H 7.399997 6.846951 6.547284 5.493241 10.938541 36 H 6.015450 4.867946 4.027149 2.570948 9.722687 37 H 10.054351 8.028598 8.069268 3.351735 7.732587 38 H 11.851655 9.951760 9.798145 4.099848 5.634593 39 H 13.955111 12.179461 11.888665 5.847285 3.488711 40 H 12.497619 11.269285 10.562859 4.858255 3.489115 41 H 10.071953 8.789738 8.115148 2.463255 5.650641 42 H 3.932030 3.305302 2.070213 4.946033 12.132938 43 H 4.146380 2.796761 2.086461 5.128217 12.457075 11 12 13 14 15 11 C 0.000000 12 C 2.093150 0.000000 13 C 3.481707 2.537081 0.000000 14 C 4.058493 3.623011 1.516489 0.000000 15 C 4.629305 4.123069 2.682804 1.561061 0.000000 16 C 5.025343 5.057823 3.890826 2.586360 1.481424 17 C 5.716839 5.738505 4.980449 3.819985 2.454090 18 C 6.261029 5.853485 5.294554 4.365554 2.817836 19 C 5.704858 4.907259 4.481133 3.867717 2.423438 20 C 4.782337 3.852354 3.153300 2.666014 1.471745 21 C 5.471551 4.789693 2.596772 1.469710 1.577371 22 C 6.610502 6.175766 3.881250 2.615991 2.671823 23 C 8.507061 8.406359 6.082099 4.783855 4.869892 24 C 8.797240 8.378418 6.037019 4.829442 4.722904 25 C 10.196201 9.648339 7.316604 6.184803 5.963651 26 C 11.282757 10.874468 8.502506 7.332037 7.178437 27 C 12.574538 12.065890 9.706764 8.583217 8.357129 28 C 12.881145 12.164818 9.877812 8.846279 8.505131 29 C 11.952364 11.092121 8.887288 7.932185 7.518720 30 C 10.587261 9.787456 7.557496 6.560809 6.186108 31 C 14.280067 13.503462 11.240125 10.244280 9.867127 32 H 1.080355 3.137478 4.463980 4.873747 5.391481 33 H 3.152776 1.080373 2.872423 4.072061 4.445696 34 H 5.138622 5.500370 4.171099 2.766557 2.224151 35 H 7.323267 6.900938 6.326389 5.359030 3.800847 36 H 5.939377 4.879123 2.758636 2.181433 2.210497 37 H 9.279883 9.329119 7.023011 5.722444 5.843484 38 H 11.212648 10.992970 8.606662 7.387156 7.346590 39 H 13.428499 13.008484 10.625966 9.478770 9.294032 40 H 12.380998 11.369776 9.269422 8.414278 7.924176 41 H 9.909845 8.972054 6.838724 5.934309 5.485745 42 H 4.145093 2.665498 1.087021 2.177654 2.912400 43 H 3.901985 3.166176 1.093315 2.117242 3.553100 16 17 18 19 20 16 C 0.000000 17 C 1.346630 0.000000 18 C 2.416201 1.452928 0.000000 19 C 2.759153 2.369408 1.346165 0.000000 20 C 2.442393 2.733635 2.358314 1.332823 0.000000 21 C 2.635628 3.735126 4.064110 3.638571 2.650403 22 C 3.088328 4.139028 4.661214 4.591740 3.875085 23 C 4.716052 5.576891 6.322568 6.625200 6.135206 24 C 4.820037 5.567251 6.005798 6.185840 5.769754 25 C 6.075240 6.647211 6.897788 7.102163 6.835464 26 C 7.136988 7.689601 8.054041 8.375289 8.134565 27 C 8.345520 8.795176 9.026328 9.347092 9.197923 28 C 8.632201 8.989283 8.994874 9.218563 9.148857 29 C 7.789003 8.126757 7.985737 8.088159 8.025067 30 C 6.479276 6.917488 6.872450 6.948697 6.786230 31 C 9.998181 10.283386 10.205645 10.433475 10.432308 32 H 5.543465 6.153844 6.823895 6.424913 5.615705 33 H 5.554639 6.156560 6.029495 4.912980 3.903177 34 H 1.082995 2.110156 3.400592 3.841902 3.432887 35 H 3.304223 2.190207 1.088598 2.162454 3.331266 36 H 3.477725 4.391134 4.382811 3.706772 2.727268 37 H 5.538696 6.343013 7.178236 7.586890 7.140674 38 H 7.179911 7.801301 8.349635 8.740997 8.442028 39 H 9.202278 9.648964 9.952186 10.334937 10.190186 40 H 8.292381 8.546738 8.225879 8.240756 8.248940 41 H 5.942069 6.362140 6.168217 6.101500 5.932036 42 H 4.316205 5.255699 5.274950 4.260207 2.958770 43 H 4.670116 5.864185 6.283167 5.524253 4.197158 21 22 23 24 25 21 C 0.000000 22 C 1.477837 0.000000 23 C 3.889552 2.424056 0.000000 24 C 3.613883 2.216952 1.368231 0.000000 25 C 4.865895 3.587805 2.539925 1.475241 0.000000 26 C 6.101149 4.723545 3.020200 2.507352 1.401437 27 C 7.285852 5.975347 4.404333 3.778575 2.422154 28 C 7.450692 6.306152 5.207829 4.267561 2.792430 29 C 6.488078 5.517790 4.956010 3.765230 2.422362 30 C 5.126158 4.131386 3.775044 2.486001 1.400788 31 C 8.831464 7.726745 6.621636 5.705494 4.230374 32 H 6.296859 7.325002 9.051745 9.462730 10.891158 33 H 5.005024 6.456975 8.791591 8.601724 9.775920 34 H 2.958124 3.053594 4.256776 4.663153 6.006466 35 H 4.882996 5.287764 6.704081 6.300407 7.007083 36 H 1.085501 2.132791 4.487673 3.915044 4.949414 37 H 4.931484 3.482849 1.080120 2.213152 2.946142 38 H 6.298792 4.843976 2.718288 2.735408 2.162880 39 H 8.231362 6.870279 5.065255 4.654267 3.406319 40 H 6.949006 6.155082 5.899687 4.635167 3.406708 41 H 4.468463 3.732832 4.043513 2.677252 2.147341 42 H 2.751412 4.143591 6.476896 6.201970 7.348887 43 H 3.087858 4.117704 6.093291 6.142523 7.422067 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407559 1.400253 0.000000 29 C 2.790617 2.428168 1.399017 0.000000 30 C 2.416025 2.790843 2.407683 1.386854 0.000000 31 C 3.721582 2.455536 1.437945 2.455448 3.722539 32 H 11.914517 13.233789 13.614263 12.740318 11.365401 33 H 11.060273 12.182196 12.161646 11.015236 9.765983 34 H 6.922224 8.202215 8.661161 7.960812 6.634255 35 H 8.106018 8.962219 8.855032 7.870219 6.884425 36 H 6.273977 7.337974 7.316721 6.226637 4.934845 37 H 2.908708 4.244491 5.284242 5.315828 4.317798 38 H 1.084470 2.132746 3.385524 3.875022 3.404199 39 H 2.148874 1.084067 2.156939 3.408939 3.874888 40 H 3.874821 3.409110 2.155682 1.084226 2.150272 41 H 3.394491 3.874149 3.393409 2.147219 1.083365 42 H 8.616993 9.731708 9.749218 8.657203 7.387723 43 H 8.526368 9.742108 9.985001 9.069845 7.752547 31 32 33 34 35 31 C 0.000000 32 H 15.026602 0.000000 33 H 13.451877 4.168981 0.000000 34 H 10.057243 5.527555 6.131746 0.000000 35 H 9.979484 7.853060 7.020335 4.186065 0.000000 36 H 8.635858 6.862473 4.858668 3.969144 5.131775 37 H 6.626511 9.746273 9.768489 4.951557 7.502017 38 H 4.586213 11.769916 11.276617 6.804208 8.461298 39 H 2.674237 14.047411 13.163760 8.978342 9.867816 40 H 2.674207 13.214373 11.195050 8.584213 8.049031 41 H 4.599805 10.737198 8.879362 6.247430 6.224312 42 H 11.057818 5.194286 2.568193 4.800161 6.248937 43 H 11.347500 4.809868 3.514331 4.755706 7.300274 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627884 2.240271 0.000000 39 H 8.339412 4.694284 2.459223 0.000000 40 H 6.545343 6.339000 4.959197 4.302039 0.000000 41 H 4.125769 4.793334 4.296656 4.958208 2.482235 42 H 2.485762 7.482150 8.852244 10.703023 8.919389 43 H 3.242430 6.968629 8.564256 10.616343 9.503295 41 42 43 41 H 0.000000 42 H 6.563726 0.000000 43 H 7.115956 1.780091 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278229 0.0637804 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4462611896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000279 -0.000201 0.000134 Rot= 1.000000 0.000004 -0.000001 -0.000011 Ang= 0.00 deg. B after Tr= 0.000557 -0.000408 0.000270 Rot= 1.000000 0.000008 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3301 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1733. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3310 324. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002275 -0.000001638 0.000000199 2 9 0.000002031 0.000001807 0.000000922 3 9 0.000004168 0.000000509 0.000000573 4 8 0.000000208 -0.000000750 0.000003232 5 1 0.000000690 0.000001312 -0.000001886 6 7 0.000002173 0.000004818 -0.000001206 7 7 0.000001801 0.000002401 0.000001843 8 7 0.000000133 0.000003923 -0.000003409 9 7 0.000002947 -0.000001514 -0.000000255 10 7 -0.000001232 -0.000004983 -0.000000036 11 6 0.000000894 0.000002790 0.000000396 12 6 -0.000001810 -0.000001908 0.000002438 13 6 -0.000000458 0.000001603 -0.000002553 14 6 0.000002747 -0.000003869 -0.000002383 15 6 0.000003089 0.000004457 0.000003077 16 6 -0.000002095 0.000001199 -0.000001450 17 6 -0.000002289 0.000006479 -0.000001837 18 6 -0.000000961 -0.000003239 0.000000557 19 6 -0.000001482 0.000002684 0.000001997 20 6 -0.000002804 0.000001557 0.000002221 21 6 -0.000001777 0.000000015 -0.000002052 22 6 -0.000001630 0.000002627 0.000002497 23 6 0.000000773 -0.000001320 -0.000001736 24 6 -0.000002189 -0.000000848 -0.000001378 25 6 -0.000000536 -0.000002023 -0.000000318 26 6 -0.000001066 -0.000001686 -0.000002041 27 6 -0.000000940 -0.000003021 -0.000000833 28 6 -0.000000727 -0.000004000 0.000000185 29 6 -0.000000051 -0.000001591 0.000000884 30 6 0.000000671 -0.000002184 0.000000625 31 6 0.000000355 -0.000000251 0.000001598 32 1 0.000000074 0.000002546 -0.000000979 33 1 0.000000010 0.000001141 0.000000572 34 1 -0.000000017 -0.000000105 -0.000000351 35 1 0.000001489 -0.000000014 0.000000764 36 1 0.000001138 -0.000000293 0.000000453 37 1 0.000000492 -0.000000886 -0.000001183 38 1 -0.000000239 -0.000002147 -0.000000528 39 1 -0.000000042 -0.000003109 -0.000000738 40 1 -0.000000513 -0.000002018 0.000000854 41 1 -0.000000514 -0.000001057 0.000000370 42 1 -0.000000296 0.000001187 0.000000707 43 1 0.000000060 0.000001398 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006479 RMS 0.000001935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004459 RMS 0.000001020 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= 3.68D-10 DEPred=-8.58D-10 R=-4.30D-01 Trust test=-4.30D-01 RLast= 1.27D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00003 0.00180 0.00251 0.00290 0.00624 Eigenvalues --- 0.00830 0.01056 0.01353 0.01655 0.01691 Eigenvalues --- 0.01743 0.01810 0.01850 0.01931 0.01959 Eigenvalues --- 0.02042 0.02062 0.02095 0.02138 0.02160 Eigenvalues --- 0.02173 0.02200 0.02258 0.02281 0.02366 Eigenvalues --- 0.02409 0.02493 0.02665 0.02941 0.03102 Eigenvalues --- 0.03428 0.03480 0.03810 0.04540 0.05091 Eigenvalues --- 0.05476 0.05627 0.06280 0.06376 0.06606 Eigenvalues --- 0.07147 0.07273 0.08676 0.09916 0.10903 Eigenvalues --- 0.11686 0.12843 0.13397 0.13835 0.14388 Eigenvalues --- 0.14986 0.15203 0.15520 0.15800 0.15959 Eigenvalues --- 0.15991 0.16179 0.17473 0.18558 0.20628 Eigenvalues --- 0.21020 0.21661 0.21826 0.22300 0.22473 Eigenvalues --- 0.23358 0.23590 0.23752 0.24007 0.24354 Eigenvalues --- 0.24748 0.26000 0.26974 0.27700 0.28168 Eigenvalues --- 0.28372 0.28886 0.30629 0.30901 0.31633 Eigenvalues --- 0.32258 0.33147 0.33881 0.34175 0.34507 Eigenvalues --- 0.34780 0.35111 0.35256 0.35317 0.35394 Eigenvalues --- 0.35461 0.35563 0.35773 0.35900 0.35993 Eigenvalues --- 0.36134 0.36824 0.38340 0.39332 0.41006 Eigenvalues --- 0.42636 0.43393 0.45110 0.45660 0.45868 Eigenvalues --- 0.46175 0.47298 0.47719 0.48590 0.49677 Eigenvalues --- 0.49821 0.50515 0.51212 0.51694 0.52895 Eigenvalues --- 0.52962 0.55124 0.55929 0.59723 0.60260 Eigenvalues --- 0.62233 0.67678 1.29163 Eigenvalue 1 is 2.76D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.49659 0.49490 0.46822 0.46652 -0.08809 D76 D79 D77 D80 D78 1 -0.08256 -0.07985 -0.07960 -0.07431 -0.07406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.07985426D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.59987. Iteration 1 RMS(Cart)= 0.00009700 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 3.29512 0.00000 0.00001 0.00000 0.00001 3.29513 R2 3.23904 -0.00000 -0.00001 -0.00000 -0.00001 3.23903 R3 2.53574 -0.00000 -0.00001 0.00000 -0.00001 2.53573 R4 2.54981 0.00000 0.00001 0.00000 0.00001 2.54982 R5 1.84804 0.00000 -0.00001 0.00001 -0.00000 1.84804 R6 2.60628 0.00000 0.00000 -0.00001 -0.00001 2.60627 R7 2.56108 0.00000 0.00001 -0.00000 0.00000 2.56109 R8 2.49874 -0.00000 0.00000 0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00001 2.55184 R10 2.49601 0.00000 -0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 -0.00001 -0.00001 2.53399 R12 2.74947 0.00000 -0.00000 -0.00000 -0.00001 2.74946 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 0.00000 -0.00001 -0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05417 0.00000 -0.00000 0.00000 -0.00000 2.05417 R20 2.06607 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.94998 0.00000 0.00001 0.00003 0.00004 2.95002 R22 2.77735 0.00000 -0.00000 -0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00001 -0.00000 0.00001 2.79949 R24 2.78120 -0.00000 -0.00000 0.00000 -0.00000 2.78119 R25 2.98080 0.00000 -0.00000 -0.00001 -0.00002 2.98078 R26 2.54476 0.00000 0.00001 -0.00000 0.00001 2.54477 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74564 -0.00000 -0.00000 -0.00002 -0.00002 2.74561 R29 2.54388 0.00000 0.00001 0.00000 0.00001 2.54389 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00001 2.05715 R31 2.51867 0.00000 -0.00000 0.00001 0.00001 2.51868 R32 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78780 -0.00000 -0.00000 0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 -0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R39 2.61845 -0.00000 0.00000 -0.00000 0.00000 2.61845 R40 2.04935 0.00000 0.00000 -0.00000 0.00000 2.04935 R41 2.64609 0.00000 0.00000 -0.00000 0.00000 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.55367 -0.00000 0.00000 -0.00001 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79479 -0.00000 -0.00001 -0.00000 -0.00001 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 -0.00000 -0.00000 -0.00001 2.09747 A7 2.27349 -0.00000 0.00001 -0.00000 0.00001 2.27349 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00001 1.94956 A9 1.99857 0.00000 0.00000 -0.00000 0.00000 1.99857 A10 2.15963 -0.00000 0.00000 -0.00000 -0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00001 -0.00000 0.00000 1.92419 A13 2.21697 -0.00000 0.00000 -0.00000 -0.00000 2.21697 A14 2.14202 -0.00000 -0.00001 0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00001 -0.00000 0.00001 1.88822 A17 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A18 1.96322 -0.00000 -0.00001 -0.00000 -0.00001 1.96321 A19 1.87323 -0.00000 -0.00000 0.00001 0.00001 1.87323 A20 1.91040 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A21 1.97948 0.00000 0.00001 0.00001 0.00002 1.97950 A22 2.00567 0.00000 0.00001 0.00000 0.00001 2.00568 A23 2.00207 -0.00000 -0.00001 0.00000 -0.00001 2.00206 A24 2.11734 -0.00000 -0.00001 -0.00001 -0.00003 2.11732 A25 2.10861 -0.00000 0.00000 -0.00000 0.00000 2.10861 A26 2.03186 0.00000 0.00001 -0.00002 -0.00001 2.03184 A27 2.14730 -0.00000 0.00001 -0.00000 0.00001 2.14730 A28 1.94764 -0.00000 -0.00001 0.00000 -0.00000 1.94764 A29 2.07647 0.00000 0.00002 0.00001 0.00002 2.07649 A30 2.10663 -0.00000 -0.00002 0.00001 -0.00001 2.10662 A31 2.10008 -0.00000 0.00000 -0.00000 0.00000 2.10008 A32 2.08541 -0.00000 -0.00000 -0.00000 -0.00000 2.08541 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10964 -0.00000 0.00000 -0.00001 -0.00001 2.10963 A35 2.07425 0.00000 0.00000 0.00000 0.00001 2.07425 A36 2.08177 -0.00000 -0.00001 0.00000 -0.00000 2.08177 A37 2.01780 0.00000 0.00001 0.00001 0.00002 2.01782 A38 2.06518 -0.00000 -0.00001 0.00000 -0.00000 2.06518 A39 2.18080 -0.00000 0.00000 -0.00001 -0.00001 2.18079 A40 2.15298 -0.00000 -0.00001 -0.00001 -0.00002 2.15296 A41 2.06057 -0.00000 -0.00001 -0.00001 -0.00001 2.06056 A42 2.12883 0.00000 -0.00000 0.00000 0.00000 2.12883 A43 2.08530 -0.00000 0.00001 0.00000 0.00001 2.08532 A44 2.18384 0.00000 0.00001 0.00001 0.00002 2.18386 A45 2.03211 -0.00000 -0.00001 -0.00001 -0.00002 2.03209 A46 2.12828 0.00000 0.00001 -0.00001 -0.00000 2.12828 A47 1.93502 -0.00000 0.00000 -0.00000 -0.00000 1.93502 A48 1.94960 -0.00000 -0.00001 0.00000 -0.00000 1.94959 A49 1.99285 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19237 0.00000 0.00000 -0.00000 -0.00000 2.19237 A51 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93216 A53 2.09989 0.00000 0.00002 -0.00001 0.00000 2.09989 A54 2.25114 -0.00000 -0.00002 0.00001 -0.00001 2.25114 A55 1.99648 0.00000 0.00000 -0.00000 0.00000 1.99648 A56 2.07837 -0.00000 0.00001 -0.00001 -0.00000 2.07836 A57 2.20832 0.00000 -0.00001 0.00001 0.00000 2.20832 A58 2.11660 0.00000 -0.00000 0.00000 0.00000 2.11660 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A60 2.07912 0.00000 0.00000 -0.00000 0.00000 2.07912 A61 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A62 2.10130 0.00000 0.00000 0.00000 0.00001 2.10130 A63 2.07525 -0.00000 -0.00000 -0.00000 -0.00000 2.07525 A64 2.08710 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10225 -0.00000 -0.00000 -0.00000 -0.00000 2.10225 A66 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A67 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10002 A68 2.09089 0.00000 -0.00000 0.00000 -0.00000 2.09089 A69 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A70 2.08730 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09337 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10620 0.00000 -0.00000 0.00000 0.00000 2.10620 A74 2.07835 0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A76 3.14172 -0.00000 -0.00002 -0.00003 -0.00005 3.14167 A77 3.14165 -0.00000 0.00001 -0.00003 -0.00002 3.14163 D1 0.00857 -0.00000 0.00000 0.00000 0.00001 0.00858 D2 3.13759 0.00000 -0.00001 0.00002 0.00001 3.13760 D3 -0.00895 0.00000 0.00001 -0.00000 0.00001 -0.00895 D4 3.13220 0.00000 -0.00003 0.00003 -0.00000 3.13220 D5 -0.89834 0.00000 0.00003 0.00003 0.00007 -0.89827 D6 1.64388 0.00000 0.00003 0.00003 0.00006 1.64394 D7 2.86342 0.00000 0.00003 0.00002 0.00005 2.86347 D8 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D9 3.13459 -0.00000 -0.00000 -0.00000 -0.00001 3.13458 D10 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D11 -3.13144 -0.00000 -0.00001 0.00002 0.00001 -3.13143 D12 -0.00131 -0.00000 -0.00001 -0.00000 -0.00001 -0.00132 D13 3.13368 0.00000 0.00002 0.00002 0.00004 3.13372 D14 0.00507 0.00000 0.00001 -0.00000 0.00001 0.00507 D15 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D16 -0.00281 0.00000 0.00001 0.00000 0.00001 -0.00281 D17 3.13435 0.00000 0.00002 -0.00002 -0.00000 3.13435 D18 -3.13692 -0.00000 -0.00003 -0.00002 -0.00005 -3.13697 D19 0.00024 -0.00000 -0.00002 -0.00004 -0.00006 0.00019 D20 -0.82713 -0.00000 -0.00008 -0.00002 -0.00010 -0.82723 D21 -2.98048 -0.00000 -0.00007 -0.00002 -0.00009 -2.98057 D22 1.22574 -0.00000 -0.00007 -0.00002 -0.00009 1.22565 D23 2.30631 -0.00000 -0.00004 0.00000 -0.00004 2.30627 D24 0.15296 0.00000 -0.00004 0.00000 -0.00003 0.15293 D25 -1.92400 0.00000 -0.00004 0.00001 -0.00003 -1.92403 D26 -0.00561 -0.00000 -0.00001 -0.00000 -0.00002 -0.00563 D27 -3.13538 -0.00000 -0.00000 -0.00002 -0.00002 -3.13540 D28 -0.00158 0.00000 0.00002 0.00000 0.00002 -0.00156 D29 -3.13794 0.00000 0.00003 -0.00001 0.00003 -3.13791 D30 1.20809 0.00000 0.00000 0.00000 0.00000 1.20809 D31 -1.29143 -0.00000 -0.00000 -0.00001 -0.00001 -1.29144 D32 -2.59556 0.00000 0.00000 0.00001 0.00002 -2.59554 D33 -2.96606 0.00000 0.00001 -0.00000 0.00001 -2.96605 D34 0.81761 -0.00000 0.00000 -0.00001 -0.00001 0.81760 D35 -0.48652 0.00000 0.00001 0.00001 0.00002 -0.48650 D36 -0.86381 -0.00000 -0.00000 0.00000 -0.00000 -0.86381 D37 2.91986 -0.00000 -0.00001 -0.00001 -0.00001 2.91985 D38 1.61573 0.00000 0.00000 0.00001 0.00001 1.61574 D39 -0.03977 -0.00000 -0.00003 -0.00003 -0.00006 -0.03983 D40 -2.56002 -0.00000 -0.00004 0.00000 -0.00004 -2.56006 D41 2.45087 -0.00000 -0.00002 -0.00002 -0.00004 2.45084 D42 -0.06937 -0.00000 -0.00004 0.00001 -0.00002 -0.06939 D43 0.07407 -0.00000 -0.00000 -0.00000 -0.00001 0.07407 D44 2.66966 -0.00000 -0.00002 -0.00001 -0.00003 2.66963 D45 -2.39754 -0.00000 -0.00001 -0.00002 -0.00003 -2.39757 D46 0.19805 -0.00000 -0.00003 -0.00002 -0.00005 0.19800 D47 -2.86960 0.00000 -0.00001 0.00005 0.00004 -2.86956 D48 0.28711 0.00000 -0.00002 0.00005 0.00003 0.28714 D49 -0.28058 0.00000 0.00001 0.00003 0.00003 -0.28055 D50 2.87613 0.00000 0.00000 0.00002 0.00002 2.87615 D51 2.30009 -0.00000 -0.00002 0.00006 0.00004 2.30013 D52 -0.82639 -0.00000 -0.00002 0.00006 0.00003 -0.82635 D53 0.06123 0.00000 0.00000 -0.00007 -0.00007 0.06117 D54 3.06605 0.00000 0.00002 -0.00006 -0.00004 3.06601 D55 -2.48514 -0.00000 -0.00001 -0.00003 -0.00005 -2.48519 D56 0.51967 -0.00000 0.00000 -0.00003 -0.00002 0.51965 D57 1.22838 -0.00000 -0.00000 -0.00007 -0.00008 1.22831 D58 -2.04999 -0.00000 0.00001 -0.00006 -0.00005 -2.05004 D59 -0.20674 -0.00000 -0.00001 -0.00005 -0.00006 -0.20680 D60 -2.55864 0.00000 -0.00001 -0.00004 -0.00005 -2.55869 D61 2.32192 -0.00000 -0.00003 -0.00001 -0.00004 2.32188 D62 -0.02998 -0.00000 -0.00003 -0.00000 -0.00003 -0.03001 D63 3.13389 0.00000 -0.00000 0.00000 0.00000 3.13389 D64 -0.21009 -0.00000 -0.00001 -0.00001 -0.00002 -0.21011 D65 -0.02293 0.00000 0.00000 0.00001 0.00001 -0.02292 D66 2.91627 -0.00000 -0.00000 -0.00001 -0.00001 2.91627 D67 -2.83401 -0.00000 0.00000 -0.00002 -0.00002 -2.83403 D68 0.50740 -0.00000 -0.00000 -0.00002 -0.00002 0.50738 D69 0.50584 0.00000 0.00000 0.00000 0.00001 0.50585 D70 -2.43593 0.00000 -0.00000 0.00000 0.00000 -2.43593 D71 -0.27012 -0.00000 0.00000 -0.00000 0.00000 -0.27012 D72 2.65665 -0.00000 0.00001 0.00000 0.00001 2.65666 D73 2.74732 -0.00000 0.00001 0.00002 0.00003 2.74735 D74 -0.25195 -0.00000 -0.00001 0.00001 0.00001 -0.25194 D75 -0.11167 -0.00000 -0.00007 -0.00002 -0.00008 -0.11175 D76 3.01665 -0.00000 -0.00008 0.00000 -0.00008 3.01658 D77 1.20793 0.00000 -0.00005 0.00000 -0.00005 1.20788 D78 -1.94693 0.00000 -0.00007 0.00002 -0.00004 -1.94698 D79 -2.72912 -0.00000 -0.00005 -0.00001 -0.00006 -2.72918 D80 0.39921 -0.00000 -0.00007 0.00001 -0.00005 0.39915 D81 0.00799 -0.00000 -0.00002 -0.00000 -0.00002 0.00798 D82 -3.13929 -0.00000 -0.00003 0.00001 -0.00002 -3.13932 D83 -3.13311 -0.00000 0.00002 -0.00003 -0.00001 -3.13312 D84 0.00279 -0.00000 0.00001 -0.00002 -0.00001 0.00278 D85 -3.06517 0.00000 0.00034 -0.00017 0.00017 -3.06499 D86 0.07776 0.00000 0.00035 -0.00018 0.00018 0.07793 D87 0.08236 -0.00000 0.00035 -0.00018 0.00018 0.08254 D88 -3.05790 -0.00000 0.00037 -0.00018 0.00018 -3.05772 D89 -3.13572 0.00000 0.00002 -0.00001 0.00001 -3.13571 D90 0.01113 0.00000 0.00005 -0.00001 0.00004 0.01117 D91 0.00455 -0.00000 0.00001 -0.00000 0.00001 0.00455 D92 -3.13178 0.00000 0.00004 -0.00000 0.00003 -3.13175 D93 3.13677 -0.00000 -0.00003 0.00001 -0.00002 3.13675 D94 -0.00377 0.00000 -0.00000 0.00001 0.00000 -0.00377 D95 -0.00352 -0.00000 -0.00002 0.00000 -0.00001 -0.00353 D96 3.13912 0.00000 0.00001 -0.00000 0.00001 3.13913 D97 -0.00232 0.00000 0.00001 -0.00000 0.00000 -0.00232 D98 -3.14140 0.00000 0.00001 0.00001 0.00002 -3.14138 D99 3.13408 -0.00000 -0.00002 -0.00000 -0.00002 3.13406 D100 -0.00499 -0.00000 -0.00002 0.00001 -0.00001 -0.00500 D101 -0.00097 -0.00000 -0.00002 0.00001 -0.00001 -0.00098 D102 -3.14107 -0.00000 -0.00001 0.00000 -0.00001 -3.14108 D103 3.13811 -0.00000 -0.00002 -0.00001 -0.00002 3.13809 D104 -0.00199 -0.00000 -0.00002 -0.00001 -0.00003 -0.00202 D105 0.00198 -0.00000 0.00000 -0.00001 -0.00000 0.00198 D106 -3.14073 -0.00000 -0.00000 -0.00001 -0.00001 -3.14074 D107 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00001 0.00000 -0.00000 -0.00064 D109 0.00029 0.00000 0.00001 0.00000 0.00001 0.00031 D110 3.14082 -0.00000 -0.00001 0.00000 -0.00001 3.14081 D111 -3.14017 0.00000 0.00002 0.00000 0.00002 -3.14015 D112 0.00036 -0.00000 -0.00001 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000488 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.096123D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649460 5.299926 7.298012 2 9 0 -1.111998 7.918960 3.843972 3 9 0 3.887991 9.620496 3.884595 4 8 0 3.115869 5.624282 4.903879 5 1 0 3.257171 5.387583 3.965597 6 7 0 5.254045 7.458865 0.949391 7 7 0 4.347827 6.054549 2.457114 8 7 0 4.950346 7.089378 3.081300 9 7 0 2.054759 7.542581 8.479397 10 7 0 -0.391153 9.414556 15.445993 11 6 0 4.553206 6.322040 1.180060 12 6 0 5.482171 7.915842 2.169041 13 6 0 4.939618 7.173880 4.533758 14 6 0 3.540238 6.926829 5.063322 15 6 0 2.419415 8.004964 4.927840 16 6 0 1.063703 7.508204 4.596329 17 6 0 0.116904 8.358442 4.155776 18 6 0 0.344824 9.789823 4.256610 19 6 0 1.632292 10.179298 4.202704 20 6 0 2.658041 9.344003 4.365644 21 6 0 3.076252 7.577522 6.296756 22 6 0 2.297423 6.917376 7.365231 23 6 0 1.011362 5.521732 8.873292 24 6 0 1.324795 6.764740 9.351570 25 6 0 0.953791 7.318427 10.667670 26 6 0 0.291640 6.537824 11.624874 27 6 0 -0.057454 7.072045 12.854793 28 6 0 0.257843 8.405345 13.143943 29 6 0 0.922143 9.194922 12.199207 30 6 0 1.265581 8.649956 10.971027 31 6 0 -0.101682 8.964322 14.419080 32 1 0 4.184411 5.675242 0.397238 33 1 0 6.010476 8.819341 2.436970 34 1 0 0.834951 6.457410 4.724343 35 1 0 -0.487073 10.425592 4.554576 36 1 0 3.703406 8.371767 6.689398 37 1 0 0.448498 4.732469 9.349638 38 1 0 0.048404 5.501983 11.415246 39 1 0 -0.569411 6.464469 13.592324 40 1 0 1.163963 10.226353 12.429901 41 1 0 1.779510 9.252063 10.231415 42 1 0 5.326229 8.148737 4.819765 43 1 0 5.585213 6.391864 4.942409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139590 0.000000 3 F 5.943884 5.281738 0.000000 4 O 2.826205 4.925830 4.195812 0.000000 5 H 3.701001 5.050971 4.280426 0.977940 0.000000 6 N 7.613084 7.008337 3.892837 4.855457 4.168359 7 N 5.593294 5.933725 3.868479 2.772997 1.977345 8 N 5.646118 6.166189 2.860147 2.972138 2.558306 9 N 2.566990 5.626471 5.365694 4.194061 5.144337 10 N 9.353282 11.720210 12.329615 11.738890 12.701428 11 C 6.848781 6.460737 4.317040 4.052114 3.211251 12 C 6.916577 6.803563 2.896616 4.281352 3.817111 13 C 4.688064 6.136205 2.741033 2.421633 2.518788 14 C 3.348985 4.910646 2.960772 1.379180 1.911649 15 C 3.678013 3.695002 2.419714 2.480578 2.911774 16 C 3.538177 2.338469 3.597908 2.802700 3.115471 17 C 4.645094 1.341852 3.985902 4.126630 4.327061 18 C 5.577758 2.406808 3.566664 5.044737 5.286414 19 C 5.778366 3.573366 2.345555 4.841572 5.065273 20 C 5.096134 4.063998 1.349308 3.786242 4.021475 21 C 2.868047 4.865611 3.263615 2.399337 3.203570 22 C 1.743709 5.002658 4.685252 2.898309 3.849531 23 C 1.714022 5.962333 7.068377 4.493963 5.398807 24 C 2.543263 6.132195 6.679306 4.928544 5.885520 25 C 3.989097 7.154787 7.740746 6.384825 7.345169 26 C 4.700829 8.026217 9.074608 7.347285 8.293488 27 C 6.077151 9.111763 10.125491 8.682339 9.635453 28 C 6.764254 9.412889 10.019485 9.154303 10.116565 29 C 6.302515 8.693432 8.837994 8.413306 9.366991 30 C 4.986091 7.548652 7.618168 7.027698 7.980323 31 C 8.197799 10.674570 11.283768 10.585252 11.547739 32 H 7.361218 6.705684 5.273951 4.631867 3.698068 33 H 7.418522 7.315734 2.691173 4.967171 4.657719 34 H 2.937171 2.588782 4.475638 2.434938 2.754519 35 H 6.193841 2.679308 4.498693 6.012967 6.304585 36 H 3.745038 5.611560 3.075763 3.328956 4.064919 37 H 2.444071 6.549903 8.098741 5.260700 6.107840 38 H 4.422196 8.031967 9.402939 7.198763 8.112123 39 H 6.774799 9.871186 11.138623 9.475034 10.415195 40 H 7.130335 9.177267 8.989418 9.034932 9.971943 41 H 4.923530 7.137045 6.698026 6.582498 7.508539 42 H 5.270301 6.515807 2.260343 3.356433 3.554515 43 H 4.715013 6.956380 3.797841 2.586180 2.717079 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184901 1.350374 0.000000 9 N 8.181897 6.613645 6.142415 0.000000 10 N 15.679428 14.228794 13.668346 7.617102 0.000000 11 C 1.355269 1.320832 2.088359 7.811036 15.411917 12 C 1.322276 2.198667 1.340932 7.190763 14.595189 13 C 3.609400 2.432195 1.454953 4.901676 12.349681 14 C 4.488276 2.864506 2.437875 3.775629 11.377367 15 C 4.915425 3.691528 3.263988 3.600046 10.978060 16 C 5.555317 4.180289 4.192460 4.007692 11.111526 17 C 6.122120 5.108237 5.111476 4.807766 11.350881 18 C 6.361722 5.763201 5.466679 5.079951 11.219839 19 C 5.576908 5.237822 4.670614 5.041911 11.449485 20 C 4.686552 4.161535 3.462302 4.531229 11.492463 21 C 5.775047 4.321944 3.753620 2.410103 9.955207 22 C 7.085042 5.388714 5.041790 1.300436 8.874856 23 C 9.194620 7.251430 7.177762 2.308172 7.766693 24 C 9.301475 7.561523 7.250262 1.377886 6.863526 25 C 10.628116 8.973857 8.577757 2.459860 5.388414 26 C 11.808459 10.036634 9.746815 3.743280 4.831433 27 C 13.042248 11.338144 10.981781 4.881284 3.508993 28 C 13.212303 11.681717 11.180703 5.072598 2.595985 29 C 12.179394 10.793778 10.188030 4.224931 3.509217 30 C 10.851715 9.419294 8.846506 2.838538 4.832671 31 C 14.573357 13.090208 12.553233 6.476992 1.158039 32 H 2.151813 2.100873 3.128998 8.564092 16.167353 33 H 2.153131 3.226280 2.128804 7.334081 14.511024 34 H 5.897590 4.200348 4.476098 4.094626 11.189363 35 H 7.399950 6.847015 6.547243 5.493349 10.938663 36 H 6.015443 4.867957 4.027127 2.570931 9.722694 37 H 10.054385 8.028670 8.069307 3.351733 7.732561 38 H 11.851675 9.951808 9.798138 4.099842 5.634569 39 H 13.955114 12.179498 11.888643 5.847274 3.488679 40 H 12.497594 11.269313 10.562843 4.858254 3.489156 41 H 10.071937 8.789772 8.115142 2.463261 5.650665 42 H 3.932038 3.305301 2.070214 4.945994 12.132910 43 H 4.146366 2.796712 2.086458 5.128210 12.457082 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481700 2.537077 0.000000 14 C 4.058521 3.622998 1.516488 0.000000 15 C 4.629379 4.123032 2.682802 1.561082 0.000000 16 C 5.025386 5.057742 3.890811 2.586369 1.481427 17 C 5.716869 5.738388 4.980425 3.819996 2.454096 18 C 6.261082 5.853382 5.294535 4.365568 2.817835 19 C 5.704959 4.907198 4.481132 3.867749 2.423451 20 C 4.782453 3.852327 3.153299 2.666038 1.471745 21 C 5.471581 4.789669 2.596771 1.469708 1.577363 22 C 6.610546 6.175755 3.881266 2.616002 2.671817 23 C 8.507112 8.406359 6.082133 4.783867 4.869871 24 C 8.797283 8.378397 6.037024 4.829445 4.722895 25 C 10.196240 9.648307 7.316597 6.184802 5.963643 26 C 11.282802 10.874434 8.502481 7.332031 7.178453 27 C 12.574580 12.065850 9.706735 8.583210 8.357140 28 C 12.881179 12.164772 9.877793 8.846274 8.505119 29 C 11.952392 11.092076 8.887285 7.932183 7.518684 30 C 10.587289 9.787416 7.557498 6.560809 6.186069 31 C 14.280101 13.503414 11.240106 10.244276 9.867114 32 H 1.080355 3.137476 4.463973 4.873784 5.391583 33 H 3.152772 1.080372 2.872420 4.072026 4.445600 34 H 5.138646 5.500295 4.171085 2.766557 2.224154 35 H 7.323313 6.900833 6.326377 5.359048 3.800847 36 H 5.939389 4.879088 2.758611 2.181420 2.210490 37 H 9.279944 9.329132 7.023058 5.722463 5.843461 38 H 11.212705 10.992945 8.606630 7.387153 7.346634 39 H 13.428543 13.008440 10.625925 9.478759 9.294056 40 H 12.381016 11.369725 9.269425 8.414276 7.924118 41 H 9.909866 8.972015 6.838744 5.934312 5.485676 42 H 4.145098 2.665501 1.087020 2.177647 2.912374 43 H 3.901946 3.166180 1.093314 2.117245 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416191 1.452916 0.000000 19 C 2.759163 2.369413 1.346169 0.000000 20 C 2.442394 2.733633 2.358308 1.332827 0.000000 21 C 2.635643 3.735154 4.064132 3.638587 2.650387 22 C 3.088359 4.139074 4.661236 4.591744 3.875060 23 C 4.716060 5.576911 6.322549 6.625169 6.135161 24 C 4.820086 5.567330 6.005838 6.185838 5.769715 25 C 6.075301 6.647313 6.897850 7.102164 6.835420 26 C 7.137098 7.689772 8.054169 8.375338 8.134550 27 C 8.345625 8.795346 9.026455 9.347133 9.197899 28 C 8.632264 8.989394 8.994945 9.218556 9.148801 29 C 7.789019 8.126801 7.985741 8.088101 8.024979 30 C 6.479285 6.917520 6.872444 6.948637 6.786142 31 C 9.998243 10.283496 10.205716 10.433464 10.432249 32 H 5.543548 6.153925 6.823998 6.425061 5.615858 33 H 5.554500 6.156371 6.029306 4.912819 3.903059 34 H 1.082997 2.110162 3.400584 3.841915 3.432891 35 H 3.304210 2.190191 1.088595 2.162448 3.331257 36 H 3.477746 4.391175 4.382855 3.706796 2.727245 37 H 5.538694 6.343015 7.178197 7.586847 7.140625 38 H 7.180068 7.801535 8.349820 8.741095 8.442050 39 H 9.202411 9.649176 9.952354 10.335009 10.190181 40 H 8.292361 8.546728 8.225828 8.240650 8.248821 41 H 5.942022 6.362091 6.168128 6.101376 5.931908 42 H 4.316172 5.255657 5.274913 4.260178 2.958736 43 H 4.670122 5.864181 6.283161 5.524256 4.197156 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889548 2.424051 0.000000 24 C 3.613878 2.216946 1.368231 0.000000 25 C 4.865888 3.587798 2.539925 1.475240 0.000000 26 C 6.101138 4.723535 3.020206 2.507351 1.401436 27 C 7.285840 5.975337 4.404337 3.778573 2.422153 28 C 7.450684 6.306144 5.207828 4.267559 2.792429 29 C 6.488074 5.517784 4.956006 3.765229 2.422363 30 C 5.126154 4.131379 3.775037 2.485998 1.400789 31 C 8.831458 7.726739 6.621636 5.705494 4.230375 32 H 6.296903 7.325063 9.051812 9.462794 10.891223 33 H 5.004970 6.456933 8.791564 8.601668 9.775849 34 H 2.958135 3.053635 4.256806 4.663221 6.006548 35 H 4.883030 5.287795 6.704062 6.300464 7.007173 36 H 1.085502 2.132789 4.487671 3.915034 4.949400 37 H 4.931481 3.482845 1.080119 2.213148 2.946134 38 H 6.298783 4.843970 2.718309 2.735413 2.162883 39 H 8.231346 6.870266 5.065260 4.654264 3.406316 40 H 6.949002 6.155075 5.899679 4.635165 3.406709 41 H 4.468464 3.732828 4.043503 2.677250 2.147343 42 H 2.751397 4.143587 6.476906 6.201951 7.348853 43 H 3.087867 4.117741 6.093364 6.142549 7.422076 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790620 2.428170 1.399018 0.000000 30 C 2.416025 2.790842 2.407682 1.386855 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914592 13.233863 13.614326 12.740370 11.365452 33 H 11.060197 12.182111 12.161555 11.015147 9.765902 34 H 6.922354 8.202340 8.661245 7.960853 6.634287 35 H 8.106185 8.962390 8.855140 7.870249 6.884440 36 H 6.273947 7.337945 7.316705 6.226637 4.934848 37 H 2.908712 4.244492 5.284232 5.315813 4.317780 38 H 1.084470 2.132744 3.385523 3.875024 3.404201 39 H 2.148872 1.084067 2.156941 3.408941 3.874887 40 H 3.874824 3.409113 2.155685 1.084226 2.150271 41 H 3.394492 3.874149 3.393409 2.147220 1.083366 42 H 8.616939 9.731649 9.749171 8.657174 7.387700 43 H 8.526345 9.742081 9.984995 9.069867 7.752576 31 32 33 34 35 31 C 0.000000 32 H 15.026667 0.000000 33 H 13.451783 4.168978 0.000000 34 H 10.057327 5.527613 6.131627 0.000000 35 H 9.979593 7.853156 7.020145 4.186052 0.000000 36 H 8.635844 6.862499 4.858604 3.969161 5.131840 37 H 6.626501 9.746350 9.768474 4.951578 7.501970 38 H 4.586212 11.770007 11.276550 6.804387 8.461527 39 H 2.674240 14.047491 13.163671 8.978495 9.868037 40 H 2.674213 13.214413 11.194956 8.584219 8.048997 41 H 4.599807 10.737235 8.879284 6.247409 6.224232 42 H 11.057770 5.194292 2.568192 4.800133 6.248910 43 H 11.347494 4.809820 3.514358 4.755716 7.300276 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.627845 2.240304 0.000000 39 H 8.339372 4.694288 2.459216 0.000000 40 H 6.545352 6.338980 4.959200 4.302044 0.000000 41 H 4.125794 4.793313 4.296659 4.958207 2.482233 42 H 2.485725 7.482172 8.852181 10.702949 8.919368 43 H 3.242404 6.968723 8.564214 10.616294 9.503331 41 42 43 41 H 0.000000 42 H 6.563726 0.000000 43 H 7.116016 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278195 0.0637802 0.0619114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4427142680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= 0.000079 -0.000052 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. B after Tr= -0.000201 0.000149 -0.000099 Rot= 1.000000 -0.000003 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2658 630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2431 2016. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 0.000000871 -0.000000678 2 9 -0.000000456 0.000001645 -0.000000470 3 9 -0.000000087 0.000001243 0.000001239 4 8 0.000000459 0.000000817 -0.000000876 5 1 0.000000047 0.000001003 -0.000001644 6 7 0.000000269 0.000002696 0.000001446 7 7 -0.000000468 0.000000709 -0.000000350 8 7 0.000000547 0.000001685 0.000000157 9 7 -0.000000533 -0.000001198 -0.000000835 10 7 -0.000000062 -0.000003082 0.000000207 11 6 0.000000840 0.000003171 -0.000000221 12 6 0.000000405 0.000002772 -0.000001154 13 6 0.000000056 0.000001003 -0.000000089 14 6 -0.000000469 0.000000410 -0.000000074 15 6 0.000000586 0.000001975 -0.000000402 16 6 0.000000943 0.000000692 0.000000135 17 6 0.000000626 -0.000000452 0.000000598 18 6 0.000000845 0.000002469 0.000000612 19 6 0.000001613 -0.000000057 0.000001898 20 6 -0.000000722 0.000001041 -0.000000076 21 6 0.000000043 0.000000929 0.000000153 22 6 0.000001249 -0.000000176 -0.000001071 23 6 -0.000000759 -0.000000519 0.000000265 24 6 -0.000000373 -0.000001732 0.000000272 25 6 -0.000000156 -0.000001952 -0.000000378 26 6 -0.000000154 -0.000001865 -0.000000466 27 6 -0.000000188 -0.000002807 -0.000000478 28 6 0.000000048 -0.000001510 0.000000249 29 6 -0.000000242 -0.000002884 -0.000000137 30 6 -0.000000686 -0.000001030 0.000000576 31 6 -0.000001652 -0.000004437 0.000001013 32 1 0.000000438 0.000002566 -0.000000517 33 1 0.000000676 0.000001609 0.000000812 34 1 -0.000000023 0.000001586 -0.000000683 35 1 -0.000000395 0.000001254 0.000001050 36 1 -0.000000599 -0.000000020 0.000000710 37 1 -0.000000473 -0.000001096 -0.000001249 38 1 -0.000000444 -0.000002083 -0.000001385 39 1 -0.000000827 -0.000002749 -0.000000513 40 1 -0.000000269 -0.000002359 0.000001264 41 1 -0.000000188 -0.000001583 0.000000770 42 1 0.000000125 0.000000691 0.000000419 43 1 0.000000181 0.000000751 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004437 RMS 0.000001207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001771 RMS 0.000000370 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= -9.75D-10 DEPred=-1.10D-09 R= 8.89D-01 Trust test= 8.89D-01 RLast= 5.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00027 0.00187 0.00247 0.00318 0.00603 Eigenvalues --- 0.00870 0.01097 0.01360 0.01595 0.01673 Eigenvalues --- 0.01737 0.01816 0.01861 0.01942 0.01997 Eigenvalues --- 0.02057 0.02090 0.02109 0.02155 0.02162 Eigenvalues --- 0.02194 0.02204 0.02259 0.02316 0.02345 Eigenvalues --- 0.02442 0.02509 0.02665 0.02956 0.03153 Eigenvalues --- 0.03461 0.03545 0.03793 0.04662 0.05226 Eigenvalues --- 0.05585 0.05704 0.05947 0.06592 0.07095 Eigenvalues --- 0.07277 0.08335 0.08698 0.09854 0.11190 Eigenvalues --- 0.11775 0.12933 0.13550 0.13911 0.14608 Eigenvalues --- 0.15033 0.15348 0.15577 0.15827 0.15959 Eigenvalues --- 0.15986 0.16630 0.17246 0.18345 0.20695 Eigenvalues --- 0.21049 0.21669 0.22186 0.22326 0.22585 Eigenvalues --- 0.23347 0.23587 0.23811 0.24151 0.24503 Eigenvalues --- 0.24897 0.26190 0.27573 0.27750 0.28275 Eigenvalues --- 0.29101 0.29756 0.30328 0.30701 0.32197 Eigenvalues --- 0.32381 0.33130 0.33846 0.34118 0.34543 Eigenvalues --- 0.34953 0.35152 0.35266 0.35336 0.35420 Eigenvalues --- 0.35543 0.35557 0.35829 0.35938 0.36079 Eigenvalues --- 0.36152 0.37003 0.37614 0.40544 0.41200 Eigenvalues --- 0.42613 0.43573 0.45363 0.45680 0.45971 Eigenvalues --- 0.46285 0.47289 0.48199 0.48930 0.49510 Eigenvalues --- 0.50116 0.51085 0.51533 0.51830 0.53135 Eigenvalues --- 0.54350 0.55326 0.56341 0.59918 0.60707 Eigenvalues --- 0.61920 0.70572 1.28948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.19910625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68408820D-04 Quartic linear search produced a step of -0.13550. Iteration 1 RMS(Cart)= 0.00016677 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00000 -0.00000 -0.00000 3.29513 R2 3.23903 0.00000 0.00000 0.00000 0.00000 3.23904 R3 2.53573 0.00000 0.00000 0.00000 0.00000 2.53573 R4 2.54982 -0.00000 -0.00000 -0.00000 -0.00000 2.54982 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60627 0.00000 0.00000 -0.00000 0.00000 2.60627 R7 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R8 2.49874 -0.00000 -0.00000 -0.00000 -0.00000 2.49874 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00000 -0.00000 0.00000 -0.00000 2.49601 R11 2.53399 0.00000 0.00000 0.00000 0.00000 2.53400 R12 2.74946 -0.00000 0.00000 -0.00000 0.00000 2.74946 R13 2.45747 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R15 2.18838 -0.00000 0.00000 -0.00000 -0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R20 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R21 2.95002 -0.00000 -0.00001 0.00000 -0.00000 2.95001 R22 2.77735 0.00000 0.00000 0.00000 0.00000 2.77735 R23 2.79949 -0.00000 -0.00000 0.00000 -0.00000 2.79949 R24 2.78119 -0.00000 0.00000 -0.00000 -0.00000 2.78119 R25 2.98078 0.00000 0.00000 0.00000 0.00000 2.98079 R26 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74561 0.00000 0.00000 0.00000 0.00001 2.74562 R29 2.54389 -0.00000 -0.00000 0.00000 -0.00000 2.54389 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.51868 -0.00000 -0.00000 -0.00000 -0.00000 2.51868 R32 2.79271 0.00000 -0.00000 -0.00000 -0.00000 2.79271 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58558 -0.00000 -0.00000 -0.00000 -0.00000 2.58558 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78780 -0.00000 0.00000 -0.00000 -0.00000 2.78780 R37 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R38 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R39 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R40 2.04935 0.00000 -0.00000 0.00000 0.00000 2.04935 R41 2.64609 0.00000 -0.00000 0.00000 0.00000 2.64610 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71733 0.00000 -0.00000 0.00000 0.00000 2.71733 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55367 0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79501 -0.00000 0.00000 -0.00000 -0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94956 A9 1.99857 0.00000 -0.00000 0.00000 0.00000 1.99857 A10 2.15963 0.00000 0.00000 0.00000 0.00000 2.15963 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A13 2.21697 0.00000 0.00000 -0.00000 0.00000 2.21697 A14 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A15 1.92404 -0.00000 -0.00000 -0.00000 -0.00000 1.92404 A16 1.88822 0.00000 -0.00000 0.00000 -0.00000 1.88822 A17 1.90417 0.00000 0.00000 0.00000 0.00000 1.90417 A18 1.96321 0.00000 0.00000 -0.00000 0.00000 1.96321 A19 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A20 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 -0.00000 -0.00000 0.00000 -0.00000 1.97950 A22 2.00568 0.00000 -0.00000 0.00000 -0.00000 2.00568 A23 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11731 A25 2.10861 -0.00000 -0.00000 -0.00000 -0.00000 2.10861 A26 2.03184 -0.00000 0.00000 -0.00000 0.00000 2.03184 A27 2.14730 -0.00000 -0.00000 0.00000 0.00000 2.14731 A28 1.94764 0.00000 0.00000 -0.00000 -0.00000 1.94764 A29 2.07649 0.00000 -0.00000 0.00001 0.00000 2.07649 A30 2.10662 -0.00000 0.00000 -0.00001 -0.00000 2.10661 A31 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A32 2.08541 0.00000 0.00000 0.00000 0.00000 2.08542 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A36 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A37 2.01782 -0.00000 -0.00000 0.00000 -0.00000 2.01782 A38 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06517 A39 2.18079 0.00000 0.00000 0.00000 0.00000 2.18079 A40 2.15296 0.00000 0.00000 -0.00000 0.00000 2.15296 A41 2.06056 -0.00000 0.00000 -0.00000 0.00000 2.06056 A42 2.12883 -0.00000 -0.00000 0.00000 -0.00000 2.12883 A43 2.08532 0.00000 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2.10662 A62 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A63 2.07525 0.00000 0.00000 0.00000 0.00001 2.07525 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A66 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A67 2.10002 -0.00000 -0.00000 0.00000 0.00000 2.10003 A68 2.09089 -0.00000 0.00000 -0.00000 0.00000 2.09089 A69 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A70 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A74 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A75 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A76 3.14167 0.00000 0.00001 0.00002 0.00002 3.14169 A77 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14164 D1 0.00858 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D2 3.13760 0.00000 -0.00000 0.00000 0.00000 3.13760 D3 -0.00895 -0.00000 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0.00000 0.00001 -2.98056 D22 1.22565 0.00000 0.00001 0.00000 0.00001 1.22567 D23 2.30627 0.00000 0.00000 -0.00001 -0.00000 2.30627 D24 0.15293 0.00000 0.00000 -0.00001 -0.00000 0.15292 D25 -1.92403 -0.00000 0.00000 -0.00001 -0.00000 -1.92404 D26 -0.00563 0.00000 0.00000 0.00001 0.00001 -0.00562 D27 -3.13540 0.00000 0.00000 0.00000 0.00001 -3.13539 D28 -0.00156 -0.00000 -0.00000 -0.00001 -0.00001 -0.00157 D29 -3.13791 -0.00000 -0.00000 0.00001 0.00000 -3.13791 D30 1.20809 -0.00000 -0.00000 0.00001 0.00001 1.20810 D31 -1.29144 0.00000 0.00000 0.00001 0.00001 -1.29143 D32 -2.59554 0.00000 -0.00000 0.00001 0.00001 -2.59554 D33 -2.96605 -0.00000 -0.00000 0.00000 0.00000 -2.96605 D34 0.81760 -0.00000 0.00000 0.00001 0.00001 0.81761 D35 -0.48650 0.00000 -0.00000 0.00001 0.00001 -0.48650 D36 -0.86381 -0.00000 0.00000 0.00000 0.00000 -0.86381 D37 2.91985 -0.00000 0.00000 0.00001 0.00001 2.91985 D38 1.61574 0.00000 -0.00000 0.00001 0.00001 1.61575 D39 -0.03983 0.00000 0.00001 -0.00001 0.00000 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0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000963 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-7.828856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649306 5.299974 7.297967 2 9 0 -1.111968 7.919089 3.843873 3 9 0 3.888068 9.620472 3.884621 4 8 0 3.115807 5.624275 4.903865 5 1 0 3.257109 5.387581 3.965580 6 7 0 5.254086 7.458837 0.949427 7 7 0 4.347801 6.054534 2.457123 8 7 0 4.950359 7.089331 3.081329 9 7 0 2.054745 7.542574 8.479400 10 7 0 -0.391109 9.414535 15.446023 11 6 0 4.553201 6.322036 1.180075 12 6 0 5.482223 7.915788 2.169083 13 6 0 4.939610 7.173819 4.533787 14 6 0 3.540212 6.926808 5.063323 15 6 0 2.419425 8.004976 4.927821 16 6 0 1.063706 7.508258 4.596279 17 6 0 0.116941 8.358528 4.155713 18 6 0 0.344902 9.789904 4.256563 19 6 0 1.632383 10.179339 4.202693 20 6 0 2.658102 9.344010 4.365640 21 6 0 3.076222 7.577511 6.296751 22 6 0 2.297365 6.917383 7.365216 23 6 0 1.011234 5.521777 8.873259 24 6 0 1.324751 6.764751 9.351565 25 6 0 0.953786 7.318423 10.667680 26 6 0 0.291918 6.537721 11.624998 27 6 0 -0.057168 7.071932 12.854924 28 6 0 0.257864 8.405317 13.143968 29 6 0 0.921896 9.194989 12.199123 30 6 0 1.265322 8.650035 10.970934 31 6 0 -0.101655 8.964286 14.419112 32 1 0 4.184387 5.675262 0.397242 33 1 0 6.010568 8.819258 2.437029 34 1 0 0.834917 6.457471 4.724276 35 1 0 -0.486987 10.425693 4.554516 36 1 0 3.703386 8.371740 6.689409 37 1 0 0.448302 4.732550 9.349585 38 1 0 0.048914 5.501808 11.415454 39 1 0 -0.568913 6.464283 13.592543 40 1 0 1.163518 10.226483 12.429741 41 1 0 1.779045 9.252214 10.231237 42 1 0 5.326247 8.148661 4.819809 43 1 0 5.585172 6.391779 4.942442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139569 0.000000 3 F 5.943879 5.281735 0.000000 4 O 2.826221 4.925833 4.195811 0.000000 5 H 3.701015 5.050958 4.280424 0.977941 0.000000 6 N 7.613087 7.008301 3.892818 4.855454 4.168357 7 N 5.593301 5.933693 3.868464 2.772991 1.977342 8 N 5.646131 6.166180 2.860142 2.972138 2.558310 9 N 2.566987 5.626539 5.365699 4.194064 5.144341 10 N 9.353273 11.720319 12.329631 11.738894 12.701434 11 C 6.848782 6.460691 4.317018 4.052108 3.211246 12 C 6.916588 6.803549 2.896609 4.281353 3.817114 13 C 4.688080 6.136204 2.741034 2.421632 2.518793 14 C 3.348993 4.910647 2.960771 1.379180 1.911650 15 C 3.678004 3.695004 2.419712 2.480576 2.911766 16 C 3.538159 2.338472 3.597906 2.802699 3.115457 17 C 4.645068 1.341853 3.985899 4.126629 4.327046 18 C 5.577731 2.406809 3.566662 5.044737 5.286404 19 C 5.778340 3.573366 2.345553 4.841570 5.065265 20 C 5.096120 4.063996 1.349307 3.786239 4.021466 21 C 2.868049 4.865617 3.263610 2.399340 3.203572 22 C 1.743707 5.002682 4.685250 2.898314 3.849535 23 C 1.714024 5.962367 7.068380 4.493977 5.398822 24 C 2.543260 6.132273 6.679312 4.928550 5.885528 25 C 3.989092 7.154893 7.740758 6.384829 7.345175 26 C 4.700820 8.026517 9.074639 7.347269 8.293483 27 C 6.077142 9.112043 10.125526 8.682328 9.635450 28 C 6.764244 9.413003 10.019506 9.154307 10.116571 29 C 6.302507 8.693373 8.837996 8.413325 9.367006 30 C 4.986085 7.548563 7.618162 7.027721 7.980339 31 C 8.197789 10.674683 11.283793 10.585257 11.547746 32 H 7.361215 6.705624 5.273926 4.631858 3.698059 33 H 7.418537 7.315739 2.691184 4.967176 4.657726 34 H 2.937161 2.588783 4.475637 2.434938 2.754505 35 H 6.193809 2.679306 4.498694 6.012968 6.304575 36 H 3.745042 5.611560 3.075756 3.328961 4.064924 37 H 2.444078 6.549912 8.098742 5.260722 6.107862 38 H 4.422182 8.032418 9.402976 7.198724 8.112101 39 H 6.774791 9.871572 11.138670 9.475015 10.415188 40 H 7.130329 9.177093 8.989410 9.034963 9.971966 41 H 4.923526 7.136778 6.697995 6.582535 7.508563 42 H 5.270312 6.515809 2.260346 3.356432 3.554519 43 H 4.715038 6.956379 3.797842 2.586178 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613637 6.142409 0.000000 10 N 15.679422 14.228788 13.668340 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411911 12 C 1.322275 2.198669 1.340933 7.190757 14.595184 13 C 3.609400 2.432195 1.454953 4.901662 12.349667 14 C 4.488269 2.864497 2.437874 3.775627 11.377369 15 C 4.915404 3.691505 3.263980 3.600072 10.978093 16 C 5.555291 4.180261 4.192451 4.007738 11.111585 17 C 6.122088 5.108206 5.111466 4.807820 11.350963 18 C 6.361691 5.763174 5.466672 5.080000 11.219920 19 C 5.576881 5.237798 4.670607 5.041938 11.449537 20 C 4.686526 4.161511 3.462294 4.531251 11.492499 21 C 5.775036 4.321934 3.753618 2.410103 9.955211 22 C 7.085034 5.388708 5.041788 1.300437 8.874858 23 C 9.194624 7.251436 7.177771 2.308173 7.766682 24 C 9.301470 7.561519 7.250258 1.377886 6.863523 25 C 10.628111 8.973851 8.577751 2.459863 5.388412 26 C 11.808445 10.036612 9.746775 3.743270 4.831440 27 C 13.042238 11.338127 10.981748 4.881279 3.509003 28 C 13.212301 11.681714 11.180700 5.072603 2.595986 29 C 12.179399 10.793788 10.188056 4.224945 3.509208 30 C 10.851719 9.419304 8.846535 2.838556 4.832664 31 C 14.573357 13.090206 12.553232 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167348 33 H 2.153130 3.226282 2.128806 7.334079 14.511022 34 H 5.897565 4.200321 4.476090 4.094677 11.189424 35 H 7.399920 6.846989 6.547237 5.493404 10.938764 36 H 6.015434 4.867952 4.027127 2.570915 9.722685 37 H 10.054395 8.028685 8.069323 3.351734 7.732538 38 H 11.851646 9.951766 9.798063 4.099817 5.634584 39 H 13.955100 12.179472 11.888594 5.847266 3.488694 40 H 12.497608 11.269336 10.562892 4.858276 3.489138 41 H 10.071947 8.789797 8.115201 2.463293 5.650655 42 H 3.932038 3.305300 2.070214 4.945976 12.132890 43 H 4.146372 2.796719 2.086459 5.128188 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058511 3.622997 1.516489 0.000000 15 C 4.629351 4.123023 2.682800 1.561080 0.000000 16 C 5.025350 5.057732 3.890808 2.586367 1.481426 17 C 5.716828 5.738376 4.980422 3.819995 2.454095 18 C 6.261044 5.853371 5.294534 4.365568 2.817836 19 C 5.704927 4.907189 4.481130 3.867745 2.423448 20 C 4.782421 3.852317 3.153297 2.666035 1.471743 21 C 5.471568 4.789667 2.596772 1.469709 1.577364 22 C 6.610537 6.175753 3.881263 2.616002 2.671825 23 C 8.507116 8.406367 6.082138 4.783875 4.869883 24 C 8.797280 8.378395 6.037013 4.829446 4.722920 25 C 10.196236 9.648302 7.316581 6.184803 5.963676 26 C 11.282795 10.874403 8.502407 7.332010 7.178530 27 C 12.574575 12.065825 9.706672 8.583196 8.357215 28 C 12.881177 12.164771 9.877781 8.846278 8.505156 29 C 11.952391 11.092098 8.887324 7.932204 7.518680 30 C 10.587287 9.787439 7.557544 6.560832 6.186054 31 C 14.280100 13.503416 11.240097 10.244281 9.867153 32 H 1.080355 3.137475 4.463971 4.873771 5.391550 33 H 3.152772 1.080372 2.872423 4.072032 4.445606 34 H 5.138612 5.500286 4.171084 2.766559 2.224155 35 H 7.323274 6.900824 6.326378 5.359049 3.800849 36 H 5.939379 4.879087 2.758617 2.181423 2.210489 37 H 9.279955 9.329147 7.023074 5.722475 5.843466 38 H 11.212688 10.992885 8.606502 7.387108 7.346738 39 H 13.428538 13.008403 10.625833 9.478736 9.294154 40 H 12.381019 11.369768 9.269504 8.414312 7.924089 41 H 9.909865 8.972062 6.838848 5.934354 5.485609 42 H 4.145096 2.665503 1.087020 2.177647 2.912375 43 H 3.901953 3.166184 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635645 3.735154 4.064130 3.638579 2.650383 22 C 3.088375 4.139089 4.661245 4.591744 3.875062 23 C 4.716081 5.576931 6.322562 6.625172 6.135167 24 C 4.820134 5.567388 6.005888 6.185865 5.769735 25 C 6.075363 6.647394 6.897925 7.102210 6.835452 26 C 7.137260 7.690004 8.054397 8.375490 8.134639 27 C 8.345775 8.795562 9.026673 9.347281 9.197987 28 C 8.632328 8.989482 8.995033 9.218614 9.148843 29 C 7.788993 8.126750 7.985681 8.088055 8.024966 30 C 6.479239 6.917442 6.872354 6.948568 6.786114 31 C 9.998307 10.283584 10.205805 10.433526 10.432293 32 H 5.543504 6.153871 6.823949 6.425021 5.615821 33 H 5.554505 6.156378 6.029315 4.912830 3.903068 34 H 1.082996 2.110159 3.400585 3.841914 3.432889 35 H 3.304212 2.190193 1.088597 2.162451 3.331260 36 H 3.477745 4.391171 4.382847 3.706781 2.727239 37 H 5.538700 6.343014 7.178189 7.586835 7.140623 38 H 7.180306 7.801880 8.350155 8.741316 8.442172 39 H 9.202613 9.649473 9.952654 10.335213 10.190299 40 H 8.292276 8.546585 8.225665 8.240532 8.248773 41 H 5.941873 6.361860 6.167869 6.101181 5.931812 42 H 4.316172 5.255658 5.274915 4.260179 2.958738 43 H 4.670119 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539918 1.475238 0.000000 26 C 6.101125 4.723527 3.020202 2.507346 1.401435 27 C 7.285834 5.975333 4.404329 3.778569 2.422152 28 C 7.450691 6.306147 5.207814 4.267555 2.792427 29 C 6.488093 5.517796 4.955990 3.765227 2.422361 30 C 5.126174 4.131393 3.775023 2.485998 1.400788 31 C 8.831466 7.726743 6.621621 5.705490 4.230373 32 H 6.296887 7.325051 9.051814 9.462790 10.891220 33 H 5.004975 6.456937 8.791575 8.601668 9.775847 34 H 2.958144 3.053659 4.256838 4.663278 6.006615 35 H 4.883030 5.287806 6.704074 6.300522 7.007263 36 H 1.085502 2.132783 4.487669 3.915021 4.949386 37 H 4.931488 3.482851 1.080120 2.213145 2.946122 38 H 6.298751 4.843947 2.718311 2.735402 2.162880 39 H 8.231334 6.870259 5.065256 4.654260 3.406316 40 H 6.949033 6.155093 5.899662 4.635165 3.406708 41 H 4.468499 3.732851 4.043488 2.677252 2.147343 42 H 2.751396 4.143582 6.476907 6.201934 7.348831 43 H 3.087870 4.117738 6.093368 6.142528 7.422045 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914598 13.233870 13.614324 12.740358 11.365438 33 H 11.060160 12.182081 12.161558 11.015182 9.765938 34 H 6.922517 8.202488 8.661311 7.960836 6.634254 35 H 8.106462 8.962658 8.855248 7.870172 6.884328 36 H 6.273896 7.337905 7.316699 6.226667 4.934883 37 H 2.908711 4.244480 5.284206 5.315781 4.317753 38 H 1.084471 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616855 9.731576 9.749154 8.657216 7.387749 43 H 8.526217 9.741970 9.984967 9.069925 7.752647 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451789 4.168978 0.000000 34 H 10.057392 5.527570 6.131631 0.000000 35 H 9.979702 7.853105 7.020157 4.186052 0.000000 36 H 8.635842 6.862486 4.858610 3.969167 5.131834 37 H 6.626473 9.746358 9.768492 4.951597 7.501956 38 H 4.586217 11.770014 11.276477 6.804628 8.461933 39 H 2.674240 14.047504 13.163623 8.978694 9.868405 40 H 2.674211 13.214397 11.195020 8.584149 8.048790 41 H 4.599807 10.737212 8.879354 6.247286 6.223915 42 H 11.057757 5.194289 2.568197 4.800135 6.248916 43 H 11.347469 4.809827 3.514358 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627759 2.240331 0.000000 39 H 8.339316 4.694285 2.459224 0.000000 40 H 6.545412 6.338943 4.959201 4.302043 0.000000 41 H 4.125879 4.793282 4.296658 4.958209 2.482235 42 H 2.485728 7.482182 8.852041 10.702846 8.919457 43 H 3.242414 6.968744 8.564000 10.616132 9.503453 41 42 43 41 H 0.000000 42 H 6.563843 0.000000 43 H 7.116182 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4421213521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-122194.chk" B after Tr= -0.000244 0.000173 -0.000116 Rot= 1.000000 -0.000003 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3238. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2233 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1933 31. Error on total polarization charges = 0.01013 SCF Done: E(RM062X) = -1754.22387521 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 -0.000000420 -0.000001191 2 9 0.000000583 0.000001420 0.000000051 3 9 0.000000550 0.000001277 0.000000867 4 8 0.000000034 0.000000761 -0.000000561 5 1 0.000000185 0.000001444 -0.000000817 6 7 0.000000539 0.000002510 0.000000179 7 7 0.000000357 0.000002029 -0.000000410 8 7 0.000000337 0.000001589 -0.000000254 9 7 -0.000000091 -0.000000557 0.000000123 10 7 -0.000000591 -0.000003758 0.000000656 11 6 0.000000353 0.000002337 -0.000000494 12 6 0.000000248 0.000001898 0.000000698 13 6 0.000000212 0.000000958 -0.000000203 14 6 0.000000304 0.000000515 -0.000000298 15 6 0.000000052 0.000000672 0.000000587 16 6 -0.000000075 0.000001072 -0.000000338 17 6 0.000000094 0.000001713 0.000000027 18 6 0.000000255 0.000000964 0.000000905 19 6 -0.000000353 0.000001269 0.000001037 20 6 0.000000449 0.000001337 0.000000936 21 6 -0.000000154 0.000000093 -0.000000082 22 6 -0.000000349 -0.000000239 0.000000062 23 6 -0.000000062 -0.000000889 -0.000001194 24 6 -0.000000067 -0.000000861 -0.000000699 25 6 -0.000000343 -0.000001510 -0.000000222 26 6 -0.000000466 -0.000002040 -0.000000484 27 6 -0.000000475 -0.000002328 -0.000000352 28 6 -0.000000532 -0.000002814 0.000000364 29 6 -0.000000441 -0.000002289 0.000000842 30 6 -0.000000238 -0.000001736 0.000000363 31 6 -0.000000470 -0.000003089 0.000000084 32 1 0.000000443 0.000002741 -0.000000686 33 1 0.000000349 0.000001858 0.000000841 34 1 0.000000159 0.000000812 -0.000000513 35 1 0.000000458 0.000000973 0.000000949 36 1 0.000000222 0.000000112 0.000000482 37 1 -0.000000230 -0.000001017 -0.000001443 38 1 -0.000000384 -0.000001852 -0.000001042 39 1 -0.000000469 -0.000002816 -0.000000740 40 1 -0.000000356 -0.000002397 0.000001041 41 1 -0.000000172 -0.000001425 0.000000636 42 1 0.000000164 0.000000879 0.000000509 43 1 0.000000071 0.000000805 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003758 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000104 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 167 173 174 175 182 184 186 188 193 195 196 198 199 206 210 211 212 213 221 226 227 231 234 235 236 237 243 244 245 246 DE= -1.18D-10 DEPred=-7.83D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00013 0.00178 0.00217 0.00280 0.00657 Eigenvalues --- 0.00872 0.01047 0.01393 0.01633 0.01683 Eigenvalues --- 0.01701 0.01818 0.01855 0.01944 0.01986 Eigenvalues --- 0.02059 0.02092 0.02127 0.02149 0.02160 Eigenvalues --- 0.02192 0.02202 0.02255 0.02292 0.02370 Eigenvalues --- 0.02470 0.02523 0.02666 0.03025 0.03193 Eigenvalues --- 0.03386 0.03568 0.03833 0.04676 0.05232 Eigenvalues --- 0.05512 0.05627 0.06199 0.06414 0.07046 Eigenvalues --- 0.07207 0.07935 0.08714 0.09912 0.11139 Eigenvalues --- 0.12001 0.12842 0.13726 0.14107 0.14636 Eigenvalues --- 0.15022 0.15201 0.15512 0.15873 0.15975 Eigenvalues --- 0.15996 0.16950 0.17642 0.18582 0.20613 Eigenvalues --- 0.21112 0.21658 0.22235 0.22313 0.22508 Eigenvalues --- 0.23408 0.23625 0.23871 0.24111 0.24264 Eigenvalues --- 0.24810 0.26283 0.27610 0.27838 0.28372 Eigenvalues --- 0.29257 0.29755 0.30349 0.30980 0.31626 Eigenvalues --- 0.32374 0.33166 0.33984 0.34308 0.34618 Eigenvalues --- 0.34867 0.35090 0.35264 0.35350 0.35411 Eigenvalues --- 0.35478 0.35559 0.35850 0.35977 0.36120 Eigenvalues --- 0.36215 0.36789 0.38179 0.39452 0.41595 Eigenvalues --- 0.42613 0.43483 0.45287 0.45692 0.45874 Eigenvalues --- 0.46373 0.47493 0.47989 0.48836 0.49415 Eigenvalues --- 0.50255 0.51247 0.51361 0.52231 0.52944 Eigenvalues --- 0.53384 0.55935 0.56049 0.60047 0.60732 Eigenvalues --- 0.62273 0.68488 1.28963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.61649867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27228 0.72772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012476 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00000 -0.00000 0.00000 3.29513 R2 3.23904 -0.00000 -0.00000 0.00000 -0.00000 3.23904 R3 2.53573 -0.00000 -0.00000 0.00000 -0.00000 2.53573 R4 2.54982 0.00000 0.00000 -0.00000 0.00000 2.54982 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60627 -0.00000 -0.00000 0.00000 -0.00000 2.60627 R7 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R8 2.49874 0.00000 0.00000 -0.00000 0.00000 2.49874 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55184 R10 2.49601 0.00000 0.00000 0.00000 0.00000 2.49601 R11 2.53400 -0.00000 -0.00000 0.00000 -0.00000 2.53400 R12 2.74946 -0.00000 -0.00000 -0.00000 -0.00000 2.74946 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45747 R14 2.60383 -0.00000 -0.00000 0.00000 0.00000 2.60383 R15 2.18838 0.00000 0.00000 -0.00000 0.00000 2.18838 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05417 0.00000 0.00000 -0.00000 0.00000 2.05417 R20 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R21 2.95001 0.00000 0.00000 -0.00000 0.00000 2.95002 R22 2.77735 -0.00000 -0.00000 0.00000 -0.00000 2.77735 R23 2.79949 0.00000 0.00000 -0.00000 0.00000 2.79949 R24 2.78119 0.00000 0.00000 -0.00000 0.00000 2.78119 R25 2.98079 -0.00000 -0.00000 -0.00000 -0.00000 2.98078 R26 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74562 -0.00000 -0.00000 0.00000 -0.00000 2.74562 R29 2.54389 -0.00000 0.00000 -0.00000 -0.00000 2.54389 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.51868 0.00000 0.00000 -0.00000 0.00000 2.51868 R32 2.79271 -0.00000 0.00000 0.00000 0.00000 2.79271 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58558 0.00000 0.00000 -0.00000 0.00000 2.58558 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78780 0.00000 0.00000 -0.00000 0.00000 2.78780 R37 2.64833 0.00000 0.00000 -0.00000 0.00000 2.64833 R38 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R39 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R40 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 R41 2.64610 -0.00000 -0.00000 0.00000 -0.00000 2.64610 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71733 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.55367 -0.00000 -0.00000 0.00000 -0.00000 1.55367 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79501 0.00000 0.00000 -0.00000 0.00000 1.79501 A5 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A6 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27350 A8 1.94956 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99857 -0.00000 -0.00000 0.00000 -0.00000 1.99857 A10 2.15963 0.00000 -0.00000 0.00000 0.00000 2.15963 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A13 2.21697 0.00000 -0.00000 0.00000 0.00000 2.21697 A14 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A15 1.92404 0.00000 0.00000 -0.00000 0.00000 1.92404 A16 1.88822 -0.00000 0.00000 -0.00000 0.00000 1.88822 A17 1.90417 -0.00000 -0.00000 0.00000 0.00000 1.90417 A18 1.96321 -0.00000 -0.00000 -0.00000 -0.00000 1.96321 A19 1.87323 -0.00000 -0.00000 -0.00000 -0.00000 1.87323 A20 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A21 1.97950 0.00000 0.00000 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2.15296 0.00000 -0.00000 0.00000 0.00000 2.15296 A41 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 A42 2.12883 0.00000 0.00000 0.00000 0.00000 2.12883 A43 2.08532 -0.00000 -0.00000 -0.00000 -0.00000 2.08531 A44 2.18386 -0.00000 -0.00000 0.00000 0.00000 2.18386 A45 2.03210 -0.00000 -0.00000 0.00000 -0.00000 2.03210 A46 2.12829 -0.00000 -0.00001 0.00000 -0.00000 2.12828 A47 1.93502 0.00000 0.00000 -0.00000 0.00000 1.93502 A48 1.94958 0.00000 0.00001 -0.00000 0.00000 1.94959 A49 1.99285 0.00000 0.00000 -0.00000 0.00000 1.99285 A50 2.19238 -0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09789 -0.00000 0.00000 -0.00000 0.00000 2.09789 A52 1.93215 0.00000 0.00000 -0.00000 0.00000 1.93215 A53 2.09990 -0.00000 -0.00001 0.00000 -0.00001 2.09990 A54 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25114 A55 1.99649 0.00000 -0.00000 0.00000 -0.00000 1.99648 A56 2.07837 -0.00000 -0.00000 0.00000 -0.00000 2.07837 A57 2.20832 0.00000 0.00000 -0.00000 0.00000 2.20832 A58 2.11660 0.00000 0.00000 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A77 3.14164 0.00000 -0.00000 0.00000 0.00000 3.14164 D1 0.00857 0.00000 0.00000 -0.00000 0.00000 0.00857 D2 3.13760 0.00000 -0.00000 0.00000 0.00000 3.13760 D3 -0.00895 0.00000 0.00000 -0.00000 0.00000 -0.00895 D4 3.13216 -0.00000 0.00002 -0.00000 0.00002 3.13219 D5 -0.89829 -0.00000 0.00001 -0.00001 0.00000 -0.89828 D6 1.64392 0.00000 0.00001 -0.00001 0.00000 1.64393 D7 2.86346 -0.00000 0.00001 -0.00001 0.00000 2.86346 D8 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D9 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D11 -3.13144 0.00000 0.00001 -0.00001 0.00000 -3.13144 D12 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D13 3.13371 0.00000 0.00001 -0.00001 0.00000 3.13371 D14 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D15 -3.13623 -0.00000 0.00000 -0.00000 0.00000 -3.13623 D16 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D17 3.13436 -0.00000 -0.00001 0.00000 -0.00000 3.13436 D18 -3.13696 -0.00000 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-0.00003 -0.00000 -0.00003 0.01118 D91 0.00457 -0.00000 -0.00001 0.00000 -0.00001 0.00456 D92 -3.13171 0.00000 -0.00002 -0.00000 -0.00003 -3.13174 D93 3.13674 0.00000 0.00001 0.00000 0.00001 3.13675 D94 -0.00378 0.00000 0.00001 -0.00000 0.00001 -0.00378 D95 -0.00355 0.00000 0.00001 0.00000 0.00001 -0.00354 D96 3.13912 -0.00000 0.00001 -0.00000 0.00001 3.13912 D97 -0.00233 -0.00000 0.00001 -0.00000 0.00001 -0.00232 D98 -3.14138 0.00000 0.00001 -0.00000 0.00000 -3.14138 D99 3.13403 -0.00000 0.00002 0.00000 0.00002 3.13405 D100 -0.00502 0.00000 0.00002 -0.00000 0.00001 -0.00501 D101 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D102 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D103 3.13808 -0.00000 0.00001 0.00000 0.00001 3.13809 D104 -0.00202 -0.00000 0.00000 0.00000 0.00001 -0.00201 D105 0.00199 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D106 -3.14073 0.00000 -0.00001 0.00000 -0.00000 -3.14074 D107 -3.14109 -0.00000 -0.00001 0.00000 -0.00000 -3.14110 D108 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D109 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D112 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000723 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-2.097261D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7437 -DE/DX = 0.0 ! ! R2 R(1,23) 1.714 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3419 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3792 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3553 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3223 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3409 -DE/DX = 0.0 ! ! R12 R(8,13) 1.455 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3004 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3779 -DE/DX = 0.0 ! ! R15 R(10,31) 1.158 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0804 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5611 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4697 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4814 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4717 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5774 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3466 -DE/DX = 0.0 ! ! R27 R(16,34) 1.083 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4529 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3462 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3328 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4778 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3682 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4752 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4014 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4008 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R41 R(27,28) 1.4003 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.399 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4379 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3869 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0834 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0189 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1605 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8336 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8464 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5611 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1759 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.2617 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7015 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5095 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7378 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7527 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2481 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0229 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7284 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2396 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1872 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1012 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4835 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3282 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4574 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.4171 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9171 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7096 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3132 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8143 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4159 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0316 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5915 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9742 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.7002 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3255 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4855 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1833 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.873 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8458 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2765 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.6125 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3258 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9501 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3554 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0616 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.973 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.4797 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1258 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4307 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9417 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.8685 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.703 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1821 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6139 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2002 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7042 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3152 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.9806 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3901 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0816 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5275 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.2721 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.603 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1248 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7005 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3957 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9031 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.5823 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4499 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9676 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3225 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.7994 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.878 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.5931 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9417 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4652 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6762 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0805 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2433 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0055 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0027 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4913 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7715 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5128 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.4611 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.4678 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.1902 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.0643 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3851 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5982 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3145 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4183 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0753 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5484 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2907 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.693 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1608 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5856 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7346 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.0118 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.3963 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -170.7737 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 70.2253 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 132.1391 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.7617 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.2393 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3222 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6452 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.0897 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7891 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.2186 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -73.9938 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -148.7134 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -169.9422 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.8454 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -27.8742 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.4926 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 167.295 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.5754 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2819 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.6805 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4225 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9761 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2441 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9589 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.3704 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3444 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.414 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.4516 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.0743 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.7913 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.7876 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.3468 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.5048 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.6697 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.3907 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.7742 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.377 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.4582 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.8487 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.6018 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0337 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7194 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5584 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -12.0387 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3133 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.0896 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3778 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.0707 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.9829 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.5686 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.476 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.2161 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.4115 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4359 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.4043 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.8359 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.2052 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.5545 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.3715 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.8687 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4573 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8696 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.5136 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.1594 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -175.6069 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 4.4697 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 4.7339 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -175.1896 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6626 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.6407 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.2612 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.4355 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.7225 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2163 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2026 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.8586 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.1331 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9879 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.568 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.2868 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0561 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9709 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7994 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1154 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1138 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.951 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9715 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0363 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0173 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9554 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9176 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649306 5.299974 7.297967 2 9 0 -1.111968 7.919089 3.843873 3 9 0 3.888068 9.620472 3.884621 4 8 0 3.115807 5.624275 4.903865 5 1 0 3.257109 5.387581 3.965580 6 7 0 5.254086 7.458837 0.949427 7 7 0 4.347801 6.054534 2.457123 8 7 0 4.950359 7.089331 3.081329 9 7 0 2.054745 7.542574 8.479400 10 7 0 -0.391109 9.414535 15.446023 11 6 0 4.553201 6.322036 1.180075 12 6 0 5.482223 7.915788 2.169083 13 6 0 4.939610 7.173819 4.533787 14 6 0 3.540212 6.926808 5.063323 15 6 0 2.419425 8.004976 4.927821 16 6 0 1.063706 7.508258 4.596279 17 6 0 0.116941 8.358528 4.155713 18 6 0 0.344902 9.789904 4.256563 19 6 0 1.632383 10.179339 4.202693 20 6 0 2.658102 9.344010 4.365640 21 6 0 3.076222 7.577511 6.296751 22 6 0 2.297365 6.917383 7.365216 23 6 0 1.011234 5.521777 8.873259 24 6 0 1.324751 6.764751 9.351565 25 6 0 0.953786 7.318423 10.667680 26 6 0 0.291918 6.537721 11.624998 27 6 0 -0.057168 7.071932 12.854924 28 6 0 0.257864 8.405317 13.143968 29 6 0 0.921896 9.194989 12.199123 30 6 0 1.265322 8.650035 10.970934 31 6 0 -0.101655 8.964286 14.419112 32 1 0 4.184387 5.675262 0.397242 33 1 0 6.010568 8.819258 2.437029 34 1 0 0.834917 6.457471 4.724276 35 1 0 -0.486987 10.425693 4.554516 36 1 0 3.703386 8.371740 6.689409 37 1 0 0.448302 4.732550 9.349585 38 1 0 0.048914 5.501808 11.415454 39 1 0 -0.568913 6.464283 13.592543 40 1 0 1.163518 10.226483 12.429741 41 1 0 1.779045 9.252214 10.231237 42 1 0 5.326247 8.148661 4.819809 43 1 0 5.585172 6.391779 4.942442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139569 0.000000 3 F 5.943879 5.281735 0.000000 4 O 2.826221 4.925833 4.195811 0.000000 5 H 3.701015 5.050958 4.280424 0.977941 0.000000 6 N 7.613087 7.008301 3.892818 4.855454 4.168357 7 N 5.593301 5.933693 3.868464 2.772991 1.977342 8 N 5.646131 6.166180 2.860142 2.972138 2.558310 9 N 2.566987 5.626539 5.365699 4.194064 5.144341 10 N 9.353273 11.720319 12.329631 11.738894 12.701434 11 C 6.848782 6.460691 4.317018 4.052108 3.211246 12 C 6.916588 6.803549 2.896609 4.281353 3.817114 13 C 4.688080 6.136204 2.741034 2.421632 2.518793 14 C 3.348993 4.910647 2.960771 1.379180 1.911650 15 C 3.678004 3.695004 2.419712 2.480576 2.911766 16 C 3.538159 2.338472 3.597906 2.802699 3.115457 17 C 4.645068 1.341853 3.985899 4.126629 4.327046 18 C 5.577731 2.406809 3.566662 5.044737 5.286404 19 C 5.778340 3.573366 2.345553 4.841570 5.065265 20 C 5.096120 4.063996 1.349307 3.786239 4.021466 21 C 2.868049 4.865617 3.263610 2.399340 3.203572 22 C 1.743707 5.002682 4.685250 2.898314 3.849535 23 C 1.714024 5.962367 7.068380 4.493977 5.398822 24 C 2.543260 6.132273 6.679312 4.928550 5.885528 25 C 3.989092 7.154893 7.740758 6.384829 7.345175 26 C 4.700820 8.026517 9.074639 7.347269 8.293483 27 C 6.077142 9.112043 10.125526 8.682328 9.635450 28 C 6.764244 9.413003 10.019506 9.154307 10.116571 29 C 6.302507 8.693373 8.837996 8.413325 9.367006 30 C 4.986085 7.548563 7.618162 7.027721 7.980339 31 C 8.197789 10.674683 11.283793 10.585257 11.547746 32 H 7.361215 6.705624 5.273926 4.631858 3.698059 33 H 7.418537 7.315739 2.691184 4.967176 4.657726 34 H 2.937161 2.588783 4.475637 2.434938 2.754505 35 H 6.193809 2.679306 4.498694 6.012968 6.304575 36 H 3.745042 5.611560 3.075756 3.328961 4.064924 37 H 2.444078 6.549912 8.098742 5.260722 6.107862 38 H 4.422182 8.032418 9.402976 7.198724 8.112101 39 H 6.774791 9.871572 11.138670 9.475015 10.415188 40 H 7.130329 9.177093 8.989410 9.034963 9.971966 41 H 4.923526 7.136778 6.697995 6.582535 7.508563 42 H 5.270312 6.515809 2.260346 3.356432 3.554519 43 H 4.715038 6.956379 3.797842 2.586178 2.717085 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181888 6.613637 6.142409 0.000000 10 N 15.679422 14.228788 13.668340 7.617104 0.000000 11 C 1.355269 1.320832 2.088358 7.811027 15.411911 12 C 1.322275 2.198669 1.340933 7.190757 14.595184 13 C 3.609400 2.432195 1.454953 4.901662 12.349667 14 C 4.488269 2.864497 2.437874 3.775627 11.377369 15 C 4.915404 3.691505 3.263980 3.600072 10.978093 16 C 5.555291 4.180261 4.192451 4.007738 11.111585 17 C 6.122088 5.108206 5.111466 4.807820 11.350963 18 C 6.361691 5.763174 5.466672 5.080000 11.219920 19 C 5.576881 5.237798 4.670607 5.041938 11.449537 20 C 4.686526 4.161511 3.462294 4.531251 11.492499 21 C 5.775036 4.321934 3.753618 2.410103 9.955211 22 C 7.085034 5.388708 5.041788 1.300437 8.874858 23 C 9.194624 7.251436 7.177771 2.308173 7.766682 24 C 9.301470 7.561519 7.250258 1.377886 6.863523 25 C 10.628111 8.973851 8.577751 2.459863 5.388412 26 C 11.808445 10.036612 9.746775 3.743270 4.831440 27 C 13.042238 11.338127 10.981748 4.881279 3.509003 28 C 13.212301 11.681714 11.180700 5.072603 2.595986 29 C 12.179399 10.793788 10.188056 4.224945 3.509208 30 C 10.851719 9.419304 8.846535 2.838556 4.832664 31 C 14.573357 13.090206 12.553232 6.476998 1.158039 32 H 2.151814 2.100871 3.128997 8.564082 16.167348 33 H 2.153130 3.226282 2.128806 7.334079 14.511022 34 H 5.897565 4.200321 4.476090 4.094677 11.189424 35 H 7.399920 6.846989 6.547237 5.493404 10.938764 36 H 6.015434 4.867952 4.027127 2.570915 9.722685 37 H 10.054395 8.028685 8.069323 3.351734 7.732538 38 H 11.851646 9.951766 9.798063 4.099817 5.634584 39 H 13.955100 12.179472 11.888594 5.847266 3.488694 40 H 12.497608 11.269336 10.562892 4.858276 3.489138 41 H 10.071947 8.789797 8.115201 2.463293 5.650655 42 H 3.932038 3.305300 2.070214 4.945976 12.132890 43 H 4.146372 2.796719 2.086459 5.128188 12.457054 11 12 13 14 15 11 C 0.000000 12 C 2.093146 0.000000 13 C 3.481699 2.537079 0.000000 14 C 4.058511 3.622997 1.516489 0.000000 15 C 4.629351 4.123023 2.682800 1.561080 0.000000 16 C 5.025350 5.057732 3.890808 2.586367 1.481426 17 C 5.716828 5.738376 4.980422 3.819995 2.454095 18 C 6.261044 5.853371 5.294534 4.365568 2.817836 19 C 5.704927 4.907189 4.481130 3.867745 2.423448 20 C 4.782421 3.852317 3.153297 2.666035 1.471743 21 C 5.471568 4.789667 2.596772 1.469709 1.577364 22 C 6.610537 6.175753 3.881263 2.616002 2.671825 23 C 8.507116 8.406367 6.082138 4.783875 4.869883 24 C 8.797280 8.378395 6.037013 4.829446 4.722920 25 C 10.196236 9.648302 7.316581 6.184803 5.963676 26 C 11.282795 10.874403 8.502407 7.332010 7.178530 27 C 12.574575 12.065825 9.706672 8.583196 8.357215 28 C 12.881177 12.164771 9.877781 8.846278 8.505156 29 C 11.952391 11.092098 8.887324 7.932204 7.518680 30 C 10.587287 9.787439 7.557544 6.560832 6.186054 31 C 14.280100 13.503416 11.240097 10.244281 9.867153 32 H 1.080355 3.137475 4.463971 4.873771 5.391550 33 H 3.152772 1.080372 2.872423 4.072032 4.445606 34 H 5.138612 5.500286 4.171084 2.766559 2.224155 35 H 7.323274 6.900824 6.326378 5.359049 3.800849 36 H 5.939379 4.879087 2.758617 2.181423 2.210489 37 H 9.279955 9.329147 7.023074 5.722475 5.843466 38 H 11.212688 10.992885 8.606502 7.387108 7.346738 39 H 13.428538 13.008403 10.625833 9.478736 9.294154 40 H 12.381019 11.369768 9.269504 8.414312 7.924089 41 H 9.909865 8.972062 6.838848 5.934354 5.485609 42 H 4.145096 2.665503 1.087020 2.177647 2.912375 43 H 3.901953 3.166184 1.093314 2.117246 3.553108 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416194 1.452919 0.000000 19 C 2.759163 2.369414 1.346168 0.000000 20 C 2.442392 2.733631 2.358307 1.332826 0.000000 21 C 2.635645 3.735154 4.064130 3.638579 2.650383 22 C 3.088375 4.139089 4.661245 4.591744 3.875062 23 C 4.716081 5.576931 6.322562 6.625172 6.135167 24 C 4.820134 5.567388 6.005888 6.185865 5.769735 25 C 6.075363 6.647394 6.897925 7.102210 6.835452 26 C 7.137260 7.690004 8.054397 8.375490 8.134639 27 C 8.345775 8.795562 9.026673 9.347281 9.197987 28 C 8.632328 8.989482 8.995033 9.218614 9.148843 29 C 7.788993 8.126750 7.985681 8.088055 8.024966 30 C 6.479239 6.917442 6.872354 6.948568 6.786114 31 C 9.998307 10.283584 10.205805 10.433526 10.432293 32 H 5.543504 6.153871 6.823949 6.425021 5.615821 33 H 5.554505 6.156378 6.029315 4.912830 3.903068 34 H 1.082996 2.110159 3.400585 3.841914 3.432889 35 H 3.304212 2.190193 1.088597 2.162451 3.331260 36 H 3.477745 4.391171 4.382847 3.706781 2.727239 37 H 5.538700 6.343014 7.178189 7.586835 7.140623 38 H 7.180306 7.801880 8.350155 8.741316 8.442172 39 H 9.202613 9.649473 9.952654 10.335213 10.190299 40 H 8.292276 8.546585 8.225665 8.240532 8.248773 41 H 5.941873 6.361860 6.167869 6.101181 5.931812 42 H 4.316172 5.255658 5.274915 4.260179 2.958738 43 H 4.670119 5.864179 6.283161 5.524254 4.197155 21 22 23 24 25 21 C 0.000000 22 C 1.477838 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613879 2.216948 1.368230 0.000000 25 C 4.865890 3.587800 2.539918 1.475238 0.000000 26 C 6.101125 4.723527 3.020202 2.507346 1.401435 27 C 7.285834 5.975333 4.404329 3.778569 2.422152 28 C 7.450691 6.306147 5.207814 4.267555 2.792427 29 C 6.488093 5.517796 4.955990 3.765227 2.422361 30 C 5.126174 4.131393 3.775023 2.485998 1.400788 31 C 8.831466 7.726743 6.621621 5.705490 4.230373 32 H 6.296887 7.325051 9.051814 9.462790 10.891220 33 H 5.004975 6.456937 8.791575 8.601668 9.775847 34 H 2.958144 3.053659 4.256838 4.663278 6.006615 35 H 4.883030 5.287806 6.704074 6.300522 7.007263 36 H 1.085502 2.132783 4.487669 3.915021 4.949386 37 H 4.931488 3.482851 1.080120 2.213145 2.946122 38 H 6.298751 4.843947 2.718311 2.735402 2.162880 39 H 8.231334 6.870259 5.065256 4.654260 3.406316 40 H 6.949033 6.155093 5.899662 4.635165 3.406708 41 H 4.468499 3.732851 4.043488 2.677252 2.147343 42 H 2.751396 4.143582 6.476907 6.201934 7.348831 43 H 3.087870 4.117738 6.093368 6.142528 7.422045 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790621 2.428171 1.399018 0.000000 30 C 2.416027 2.790843 2.407682 1.386854 0.000000 31 C 3.721584 2.455538 1.437947 2.455449 3.722541 32 H 11.914598 13.233870 13.614324 12.740358 11.365438 33 H 11.060160 12.182081 12.161558 11.015182 9.765938 34 H 6.922517 8.202488 8.661311 7.960836 6.634254 35 H 8.106462 8.962658 8.855248 7.870172 6.884328 36 H 6.273896 7.337905 7.316699 6.226667 4.934883 37 H 2.908711 4.244480 5.284206 5.315781 4.317753 38 H 1.084471 2.132748 3.385526 3.875025 3.404201 39 H 2.148873 1.084067 2.156941 3.408942 3.874888 40 H 3.874824 3.409113 2.155685 1.084226 2.150272 41 H 3.394493 3.874150 3.393409 2.147220 1.083366 42 H 8.616855 9.731576 9.749154 8.657216 7.387749 43 H 8.526217 9.741970 9.984967 9.069925 7.752647 31 32 33 34 35 31 C 0.000000 32 H 15.026665 0.000000 33 H 13.451789 4.168978 0.000000 34 H 10.057392 5.527570 6.131631 0.000000 35 H 9.979702 7.853105 7.020157 4.186052 0.000000 36 H 8.635842 6.862486 4.858610 3.969167 5.131834 37 H 6.626473 9.746358 9.768492 4.951597 7.501956 38 H 4.586217 11.770014 11.276477 6.804628 8.461933 39 H 2.674240 14.047504 13.163623 8.978694 9.868405 40 H 2.674211 13.214397 11.195020 8.584149 8.048790 41 H 4.599807 10.737212 8.879354 6.247286 6.223915 42 H 11.057757 5.194289 2.568197 4.800135 6.248916 43 H 11.347469 4.809827 3.514358 4.755716 7.300278 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.627759 2.240331 0.000000 39 H 8.339316 4.694285 2.459224 0.000000 40 H 6.545412 6.338943 4.959201 4.302043 0.000000 41 H 4.125879 4.793282 4.296658 4.958209 2.482235 42 H 2.485728 7.482182 8.852041 10.702846 8.919457 43 H 3.242414 6.968744 8.564000 10.616132 9.503453 41 42 43 41 H 0.000000 42 H 6.563843 0.000000 43 H 7.116182 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278189 0.0637801 0.0619111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97197 -25.28315 -25.27258 -19.67276 -14.86769 Alpha occ. eigenvalues -- -14.80777 -14.77790 -14.77429 -14.76556 -10.66234 Alpha occ. eigenvalues -- -10.66005 -10.64812 -10.63904 -10.62913 -10.61965 Alpha occ. eigenvalues -- -10.61115 -10.61038 -10.60727 -10.60166 -10.60106 Alpha occ. eigenvalues -- -10.60044 -10.59144 -10.58921 -10.58590 -10.57895 Alpha occ. eigenvalues -- -10.57818 -10.57739 -10.57110 -10.56710 -10.54457 Alpha occ. eigenvalues -- -8.31736 -6.23703 -6.23473 -6.23290 -1.37970 Alpha occ. eigenvalues -- -1.37191 -1.21865 -1.19226 -1.09373 -1.02851 Alpha occ. eigenvalues -- -1.02529 -1.01282 -0.98542 -0.96426 -0.95074 Alpha occ. eigenvalues -- -0.90812 -0.90518 -0.86459 -0.86133 -0.85395 Alpha occ. eigenvalues -- -0.84549 -0.81327 -0.74897 -0.73329 -0.72790 Alpha occ. eigenvalues -- -0.71555 -0.70892 -0.70681 -0.69430 -0.66292 Alpha occ. eigenvalues -- -0.65016 -0.64013 -0.63922 -0.63525 -0.61701 Alpha occ. eigenvalues -- -0.61390 -0.59741 -0.59415 -0.57629 -0.56877 Alpha occ. eigenvalues -- -0.56725 -0.56296 -0.54928 -0.53859 -0.53562 Alpha occ. eigenvalues -- -0.53098 -0.52157 -0.51329 -0.50832 -0.50750 Alpha occ. eigenvalues -- -0.50414 -0.49132 -0.49065 -0.47885 -0.47778 Alpha occ. eigenvalues -- -0.47180 -0.46388 -0.45412 -0.44754 -0.44532 Alpha occ. eigenvalues -- -0.44005 -0.43136 -0.42237 -0.42078 -0.40294 Alpha occ. eigenvalues -- -0.40106 -0.39187 -0.36724 -0.36352 -0.35761 Alpha occ. eigenvalues -- -0.35584 -0.34695 -0.33963 -0.33239 -0.32609 Alpha occ. eigenvalues -- -0.30811 -0.28492 -0.26761 Alpha virt. eigenvalues -- -0.06697 -0.03397 0.00154 0.01934 0.03735 Alpha virt. eigenvalues -- 0.04801 0.06545 0.07755 0.07817 0.08712 Alpha virt. eigenvalues -- 0.09760 0.11468 0.12920 0.14242 0.14965 Alpha virt. eigenvalues -- 0.15254 0.15917 0.16716 0.17512 0.17992 Alpha virt. eigenvalues -- 0.18394 0.19192 0.19477 0.20392 0.20700 Alpha virt. eigenvalues -- 0.20783 0.21765 0.22507 0.23079 0.23489 Alpha virt. eigenvalues -- 0.24108 0.24451 0.24969 0.25652 0.27250 Alpha virt. eigenvalues -- 0.28065 0.28631 0.29225 0.29438 0.29794 Alpha virt. eigenvalues -- 0.31289 0.32084 0.33423 0.34310 0.34439 Alpha virt. eigenvalues -- 0.36257 0.36763 0.37067 0.38930 0.39645 Alpha virt. eigenvalues -- 0.40112 0.40915 0.42214 0.43521 0.44269 Alpha virt. eigenvalues -- 0.44921 0.47078 0.47719 0.49805 0.51072 Alpha virt. eigenvalues -- 0.51645 0.52771 0.53929 0.54110 0.54266 Alpha virt. eigenvalues -- 0.55261 0.55881 0.56192 0.56755 0.57363 Alpha virt. eigenvalues -- 0.58046 0.58121 0.58601 0.59201 0.59387 Alpha virt. eigenvalues -- 0.60118 0.60417 0.60742 0.61546 0.61988 Alpha virt. eigenvalues -- 0.62499 0.62798 0.63247 0.63774 0.63960 Alpha virt. eigenvalues -- 0.64703 0.64815 0.65038 0.66481 0.66805 Alpha virt. eigenvalues -- 0.67617 0.68093 0.69482 0.69747 0.69787 Alpha virt. eigenvalues -- 0.70107 0.70575 0.71160 0.71757 0.72485 Alpha virt. eigenvalues -- 0.72875 0.73762 0.74772 0.75233 0.75608 Alpha virt. eigenvalues -- 0.77086 0.77351 0.78539 0.78910 0.80375 Alpha virt. eigenvalues -- 0.80979 0.81199 0.82172 0.82631 0.82989 Alpha virt. eigenvalues -- 0.83468 0.84018 0.84418 0.84697 0.86596 Alpha virt. eigenvalues -- 0.87132 0.87387 0.87604 0.88202 0.88917 Alpha virt. eigenvalues -- 0.89174 0.89372 0.89989 0.90520 0.90783 Alpha virt. eigenvalues -- 0.91207 0.91525 0.92069 0.92953 0.93531 Alpha virt. eigenvalues -- 0.94237 0.95474 0.95622 0.96200 0.97380 Alpha virt. eigenvalues -- 0.97814 0.98193 0.99172 1.00435 1.01357 Alpha virt. eigenvalues -- 1.02347 1.03049 1.03767 1.04599 1.05183 Alpha virt. eigenvalues -- 1.05799 1.07104 1.07545 1.08720 1.09135 Alpha virt. eigenvalues -- 1.11644 1.13893 1.14565 1.15444 1.15861 Alpha virt. eigenvalues -- 1.18005 1.18836 1.19076 1.20906 1.21917 Alpha virt. eigenvalues -- 1.23641 1.24011 1.25271 1.26730 1.27679 Alpha virt. eigenvalues -- 1.28488 1.29188 1.30084 1.30973 1.32185 Alpha virt. eigenvalues -- 1.33369 1.34411 1.35954 1.36889 1.37402 Alpha virt. eigenvalues -- 1.38497 1.38743 1.39588 1.40179 1.41077 Alpha virt. eigenvalues -- 1.42136 1.43042 1.43516 1.43731 1.44164 Alpha virt. eigenvalues -- 1.44460 1.45559 1.46890 1.47360 1.48063 Alpha virt. eigenvalues -- 1.48666 1.49321 1.49776 1.51260 1.52614 Alpha virt. eigenvalues -- 1.52877 1.53887 1.55741 1.56451 1.56823 Alpha virt. eigenvalues -- 1.57273 1.57518 1.57993 1.58513 1.60416 Alpha virt. eigenvalues -- 1.62719 1.65304 1.66603 1.69060 1.69886 Alpha virt. eigenvalues -- 1.70459 1.71109 1.71862 1.75107 1.75949 Alpha virt. eigenvalues -- 1.76592 1.77596 1.78999 1.79660 1.81529 Alpha virt. eigenvalues -- 1.82075 1.82645 1.84194 1.84710 1.84849 Alpha virt. eigenvalues -- 1.86058 1.86131 1.86978 1.87468 1.89409 Alpha virt. eigenvalues -- 1.90655 1.91291 1.91540 1.92241 1.93683 Alpha virt. eigenvalues -- 1.94095 1.95818 1.96023 1.96791 1.97109 Alpha virt. eigenvalues -- 1.98055 1.98199 1.98882 2.00133 2.00821 Alpha virt. eigenvalues -- 2.00935 2.01505 2.01806 2.02443 2.03779 Alpha virt. eigenvalues -- 2.04649 2.05151 2.05621 2.06125 2.07180 Alpha virt. eigenvalues -- 2.08175 2.09360 2.10342 2.10630 2.12007 Alpha virt. eigenvalues -- 2.13315 2.14624 2.14978 2.15826 2.15990 Alpha virt. eigenvalues -- 2.18287 2.19020 2.19604 2.21077 2.22165 Alpha virt. eigenvalues -- 2.22875 2.23234 2.24327 2.26567 2.27372 Alpha virt. eigenvalues -- 2.28483 2.29586 2.30671 2.30860 2.31573 Alpha virt. eigenvalues -- 2.32119 2.32654 2.33800 2.33932 2.35517 Alpha virt. eigenvalues -- 2.37297 2.38234 2.39182 2.40475 2.41249 Alpha virt. eigenvalues -- 2.41933 2.42050 2.42783 2.43570 2.44169 Alpha virt. eigenvalues -- 2.45207 2.46668 2.47310 2.47651 2.49336 Alpha virt. eigenvalues -- 2.50141 2.50894 2.51379 2.51894 2.52543 Alpha virt. eigenvalues -- 2.53028 2.55322 2.55954 2.56454 2.58610 Alpha virt. eigenvalues -- 2.58745 2.59953 2.60684 2.60974 2.61526 Alpha virt. eigenvalues -- 2.61998 2.63548 2.64289 2.64380 2.64957 Alpha virt. eigenvalues -- 2.65905 2.66304 2.66856 2.68865 2.69276 Alpha virt. eigenvalues -- 2.69593 2.70420 2.71365 2.72602 2.75045 Alpha virt. eigenvalues -- 2.75479 2.77342 2.78496 2.79196 2.80747 Alpha virt. eigenvalues -- 2.82076 2.84615 2.85500 2.85688 2.86572 Alpha virt. eigenvalues -- 2.87422 2.88746 2.90843 2.91296 2.93310 Alpha virt. eigenvalues -- 2.95896 2.97105 2.98101 3.03063 3.05054 Alpha virt. eigenvalues -- 3.05575 3.06187 3.06312 3.09734 3.12355 Alpha virt. eigenvalues -- 3.12947 3.16823 3.18386 3.19729 3.20212 Alpha virt. eigenvalues -- 3.24171 3.26226 3.26502 3.29634 3.35551 Alpha virt. eigenvalues -- 3.39148 3.39656 3.41705 3.45163 3.46854 Alpha virt. eigenvalues -- 3.49626 3.51011 3.52687 3.57057 3.58807 Alpha virt. eigenvalues -- 3.78179 3.82731 4.00802 4.03490 4.06175 Alpha virt. eigenvalues -- 4.06797 4.08872 4.12832 4.13983 4.16527 Alpha virt. eigenvalues -- 4.16805 4.18619 4.20239 4.23240 4.28992 Alpha virt. eigenvalues -- 4.31868 4.37033 4.38630 4.40901 4.43660 Alpha virt. eigenvalues -- 4.43978 4.44996 4.47913 4.55487 4.64675 Alpha virt. eigenvalues -- 4.70678 4.72917 4.78905 4.91526 5.14567 Alpha virt. eigenvalues -- 5.44712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274355 -0.000010 0.000000 0.005676 -0.000185 0.000000 2 F -0.000010 9.103140 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118170 0.000015 0.000009 -0.000199 4 O 0.005676 -0.000000 0.000015 8.205071 0.290462 -0.000014 5 H -0.000185 0.000000 0.000009 0.290462 0.313714 0.000237 6 N 0.000000 0.000000 -0.000199 -0.000014 0.000237 6.767051 7 N 0.000018 -0.000000 -0.000057 -0.020852 0.049697 -0.069285 8 N -0.000009 0.000000 -0.005203 -0.003083 -0.005372 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-0.093896 14 C 0.297300 15 C -0.135176 16 C -0.134880 17 C 0.323427 18 C -0.175830 19 C -0.135968 20 C 0.337374 21 C -0.154853 22 C 0.085700 23 C -0.391000 24 C 0.249270 25 C 0.065273 26 C -0.155587 27 C -0.112877 28 C 0.039501 29 C -0.106707 30 C -0.148831 31 C 0.260829 32 H 0.178806 33 H 0.203184 34 H 0.175302 35 H 0.175464 36 H 0.211384 37 H 0.205456 38 H 0.157334 39 H 0.173432 40 H 0.172223 41 H 0.165083 42 H 0.189608 43 H 0.203860 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.343039 2 F -0.301791 3 F -0.290101 4 O -0.207004 6 N -0.527808 7 N -0.337540 8 N -0.282810 9 N -0.504454 10 N -0.520729 11 C 0.399076 12 C 0.487906 13 C 0.299572 14 C 0.297300 15 C -0.135176 16 C 0.040422 17 C 0.323427 18 C -0.000365 19 C -0.135968 20 C 0.337374 21 C 0.056532 22 C 0.085700 23 C -0.185544 24 C 0.249270 25 C 0.065273 26 C 0.001746 27 C 0.060555 28 C 0.039501 29 C 0.065517 30 C 0.016252 31 C 0.260829 Electronic spatial extent (au): = 99975.5367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3241 Y= -5.1725 Z= -2.6440 Tot= 6.6929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.2926 YY= -251.3485 ZZ= -295.5164 XY= 26.2368 XZ= 33.3368 YZ= -71.0556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 78.0932 YY= -16.9627 ZZ= -61.1306 XY= 26.2368 XZ= 33.3368 YZ= -71.0556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -943.8255 YYY= -4859.5111 ZZZ= -6284.2857 XYY= -162.1802 XXY= -1165.8830 XXZ= -1063.0435 XZZ= -124.8818 YZZ= -2958.0939 YYZ= -2123.4363 XYZ= 311.1709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7293.9337 YYYY= -71887.2035 ZZZZ= -116925.9869 XXXY= -6710.1651 XXXZ= -3796.9966 YYYX= -6494.0049 YYYZ= -37801.8023 ZZZX= -2398.1525 ZZZY= -58735.7390 XXYY= -10408.3406 XXZZ= -12087.7319 YYZZ= -39482.2565 XXYZ= -8035.5697 YYXZ= 1168.0436 ZZXY= -59.4052 N-N= 2.866442121352D+03 E-N=-9.838441609821D+03 KE= 1.742170996606D+03 IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 20:42:54 2023. Job cpu time: 1 days 20 hours 49 minutes 41.1 seconds. Elapsed time: 0 days 11 hours 13 minutes 18.5 seconds. File lengths (MBytes): RWF= 348 Int= 0 D2E= 0 Chk= 26 Scr= 1